data_4671 #Corrected using PDB structure: 1H2OA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 25 D HA 5.32 4.56 # 38 I HA 4.00 5.19 # 54 K HA 5.23 4.31 # 58 F HA 4.88 5.93 # 66 Y HA 5.59 4.27 # 79 Y HA 2.79 2.00 #119 H HA 5.24 6.20 #127 E HA 4.09 5.04 #145 K HA 4.03 4.80 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 65 G C 176.35 170.50 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 -0.19 0.19 -0.20 -0.38 0.04 # #bmr4671.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4671.str file): #HA CA CB CO N HN #N/A -0.00 -0.00 -0.20 -0.38 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.12 +/-0.14 +/-0.14 +/-0.36 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.797 0.976 0.996 0.804 0.816 0.609 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.164 0.730 0.855 0.850 2.149 0.395 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C and 15N Resonance Assignments of the Major Cherry Allergen Pru a 1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neudecker Philipp . . 2 Nerkamp Joerg . . 3 Schweimer Kristian . . 4 Sticht Heinrich . . 5 Boehm Markus . . 6 Scheurer Stephan . . 7 Vieths Stefan . . 8 Roesch Paul . . stop_ _BMRB_accession_number 4671 _BMRB_flat_file_name bmr4671.str _Entry_type new _Submission_date 2000-03-16 _Accession_date 2000-03-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 heteronuclear_NOE 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 853 '13C chemical shifts' 581 '15N chemical shifts' 155 'coupling constants' 97 'heteronuclear NOE' 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-26 update author "addition of NOE data" 2001-05-31 update author "correct cs of N" 2000-09-27 original author "original release" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Sequence-specific 1H, 13C and 15N Resonance Assignments of the Major Cherry Allergen Pru a 1 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 20513409 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neudecker Philipp . . 2 Schweimer Kristian . . 3 Nerkamp Joerg . . 4 Boehm Markus . . 5 Scheurer Stephan . . 6 Vieths Stefan . . 7 Sticht Heinrich . . 8 Roesch Paul . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 18 _Journal_issue 1 _Page_first 71 _Page_last 72 _Year 2000 loop_ _Keyword 'major cherry allergen' 'pathogenesis-related protein' 'heteronuclear NMR, structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Pru_a_1 _Saveframe_category molecular_system _Mol_system_name "Pru a 1" _Abbreviation_common "Pru a 1" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pru a 1' $Pru_a_1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_Pru_a_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Pru a 1" _Name_variant . _Abbreviation_common "Pru a 1" _Molecular_mass 17529 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; GVFTYESEFTSEIPPPRLFK AFVLDADNLVPKIAPQAIKH SEILEGDGGPGTIKKITFGE GSQYGYVKHKIDSIDKENYS YSYTLIEGDALGDTLEKISY ETKLVASPSGGSIIKSTSHY HTKGNVEIKEEHVKAGKEKA SNLFKLIETYLKGHPDAYN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 PHE 4 THR 5 TYR 6 GLU 7 SER 8 GLU 9 PHE 10 THR 11 SER 12 GLU 13 ILE 14 PRO 15 PRO 16 PRO 17 ARG 18 LEU 19 PHE 20 LYS 21 ALA 22 PHE 23 VAL 24 LEU 25 ASP 26 ALA 27 ASP 28 ASN 29 LEU 30 VAL 31 PRO 32 LYS 33 ILE 34 ALA 35 PRO 36 GLN 37 ALA 38 ILE 39 LYS 40 HIS 41 SER 42 GLU 43 ILE 44 LEU 45 GLU 46 GLY 47 ASP 48 GLY 49 GLY 50 PRO 51 GLY 52 THR 53 ILE 54 LYS 55 LYS 56 ILE 57 THR 58 PHE 59 GLY 60 GLU 61 GLY 62 SER 63 GLN 64 TYR 65 GLY 66 TYR 67 VAL 68 LYS 69 HIS 70 LYS 71 ILE 72 ASP 73 SER 74 ILE 75 ASP 76 LYS 77 GLU 78 ASN 79 TYR 80 SER 81 TYR 82 SER 83 TYR 84 THR 85 LEU 86 ILE 87 GLU 88 GLY 89 ASP 90 ALA 91 LEU 92 GLY 93 ASP 94 THR 95 LEU 96 GLU 97 LYS 98 ILE 99 SER 100 TYR 101 GLU 102 THR 103 LYS 104 LEU 105 VAL 106 ALA 107 SER 108 PRO 109 SER 110 GLY 111 GLY 112 SER 113 ILE 114 ILE 115 LYS 116 SER 117 THR 118 SER 119 HIS 120 TYR 121 HIS 122 THR 123 LYS 124 GLY 125 ASN 126 VAL 127 GLU 128 ILE 129 LYS 130 GLU 131 GLU 132 HIS 133 VAL 134 LYS 135 ALA 136 GLY 137 LYS 138 GLU 139 LYS 140 ALA 141 SER 142 ASN 143 LEU 144 PHE 145 LYS 146 LEU 147 ILE 148 GLU 149 THR 150 TYR 151 LEU 152 LYS 153 GLY 154 HIS 155 PRO 156 ASP 157 ALA 158 TYR 159 ASN stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-17 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1E09 "A Chain A, Solution Structure Of The MajorCherry Allergen Pru Av 1" 100.00 159 100 100 4e-87 PDB 1H2O "A Chain A, Solution Structure Of The MajorCherry Allergen Pru Av 1 Mutant E45w" 100.00 159 99 99 3e-86 GenBank AAC02632.1 "cherry-allergen PRUA1" 99.38 160 100 100 7e-88 SWISS-PROT O24248 "PRU1_PRUAV Major allergen Pru av 1 (Pru a 1)" 99.38 160 100 100 7e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pru_a_1 "sweet cherry" 42229 Eukaryota . Prunus avium stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Pru_a_1 'recombinant technology' "E. coli" Escherichia coli 'BL21/DE3' plasmid pET16b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pru_a_1 1.2 mM '[U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pru_a_1 0.8 mM '[U-95% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NDEE _Saveframe_category software _Name NDEE loop_ _Task "spectral analysis" stop_ _Details "SpinUp Inc., Dortmund, Germany" save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.1.0 loop_ _Task "spectral analysis" stop_ _Details ; Bruce A. Johnson, Merck and Co., Whitehouse Station, NJ, USA" ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D TOCSY 2D NOESY 1H,15N HSQC HNHA 3D 1H,15N-TOCSY-HSQC 3D 1H,15N-NOESY-HSQC 3D 1H,15N/1H,15N-HMQC-NOESY-HSQC 1H,13C CTHSQC HNCO HNCA HNCACB CBCA(CO)NH H(C)CH-COSY (H)CCH-COSY HC(C)H-TOCSY 3D 1H,13C-NOESY-HSQC 3D 1H,13C/1H,15N-HMQC-NOESY-HSQC ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 298 . K pressure 1 . atm stop_ save_ save_cond_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 308 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Pru a 1' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 GLY HA2 H 4.03 0.02 2 2 1 GLY HA3 H 3.80 0.02 2 3 1 GLY C C 172.65 0.20 1 4 1 GLY CA C 45.45 0.20 1 5 2 VAL H H 7.40 0.02 1 6 2 VAL HA H 4.80 0.02 1 7 2 VAL HB H 1.59 0.02 1 8 2 VAL HG1 H 0.38 0.02 2 9 2 VAL HG2 H 0.35 0.02 2 10 2 VAL C C 174.85 0.20 1 11 2 VAL CA C 60.67 0.20 1 12 2 VAL CB C 33.48 0.20 1 13 2 VAL CG1 C 21.03 0.20 2 14 2 VAL CG2 C 20.50 0.20 2 15 2 VAL N N 120.10 0.20 1 16 3 PHE H H 8.77 0.02 1 17 3 PHE HA H 4.71 0.02 1 18 3 PHE HB2 H 3.09 0.02 2 19 3 PHE HB3 H 2.88 0.02 2 20 3 PHE HD1 H 7.22 0.02 1 21 3 PHE HD2 H 7.22 0.02 1 22 3 PHE HE1 H 7.34 0.02 1 23 3 PHE HE2 H 7.34 0.02 1 24 3 PHE C C 174.13 0.20 1 25 3 PHE CA C 57.07 0.20 1 26 3 PHE CB C 41.92 0.20 1 27 3 PHE N N 127.62 0.20 1 28 4 THR H H 8.37 0.02 1 29 4 THR HA H 5.30 0.02 1 30 4 THR HB H 3.62 0.02 1 31 4 THR HG2 H 0.96 0.02 1 32 4 THR C C 173.01 0.20 1 33 4 THR CA C 62.46 0.20 1 34 4 THR CB C 70.92 0.20 1 35 4 THR CG2 C 22.20 0.20 1 36 4 THR N N 123.14 0.20 1 37 5 TYR H H 9.01 0.02 1 38 5 TYR HA H 4.71 0.02 1 39 5 TYR HB2 H 3.06 0.02 2 40 5 TYR HB3 H 2.71 0.02 2 41 5 TYR HD1 H 7.07 0.02 1 42 5 TYR HD2 H 7.07 0.02 1 43 5 TYR HE1 H 6.52 0.02 1 44 5 TYR HE2 H 6.52 0.02 1 45 5 TYR C C 174.26 0.20 1 46 5 TYR CA C 57.15 0.20 1 47 5 TYR CB C 41.85 0.20 1 48 5 TYR N N 125.31 0.20 1 49 6 GLU H H 8.74 0.02 1 50 6 GLU HA H 5.23 0.02 1 51 6 GLU HB2 H 1.99 0.02 2 52 6 GLU HB3 H 1.86 0.02 2 53 6 GLU HG2 H 2.12 0.02 1 54 6 GLU HG3 H 2.12 0.02 1 55 6 GLU C C 175.43 0.20 1 56 6 GLU CA C 55.20 0.20 1 57 6 GLU CB C 32.84 0.20 1 58 6 GLU CG C 36.42 0.20 1 59 6 GLU N N 124.17 0.20 1 60 7 SER H H 8.91 0.02 1 61 7 SER HA H 4.70 0.02 1 62 7 SER HB2 H 3.65 0.02 1 63 7 SER HB3 H 3.65 0.02 1 64 7 SER C C 175.85 0.20 1 65 7 SER CA C 57.62 0.20 1 66 7 SER CB C 66.55 0.20 1 67 7 SER N N 116.97 0.20 1 68 8 GLU H H 8.22 0.02 1 69 8 GLU HA H 5.41 0.02 1 70 8 GLU HB2 H 1.78 0.02 1 71 8 GLU HB3 H 1.78 0.02 1 72 8 GLU HG2 H 2.02 0.02 2 73 8 GLU HG3 H 1.94 0.02 2 74 8 GLU C C 174.47 0.20 1 75 8 GLU CA C 54.74 0.20 1 76 8 GLU CB C 33.54 0.20 1 77 8 GLU CG C 37.07 0.20 1 78 8 GLU N N 121.88 0.20 1 79 9 PHE H H 8.67 0.02 1 80 9 PHE HA H 5.03 0.02 1 81 9 PHE HB2 H 3.16 0.02 2 82 9 PHE HB3 H 2.64 0.02 2 83 9 PHE HD1 H 6.98 0.02 1 84 9 PHE HD2 H 6.98 0.02 1 85 9 PHE HE1 H 7.07 0.02 1 86 9 PHE HE2 H 7.07 0.02 1 87 9 PHE C C 173.74 0.20 1 88 9 PHE CA C 55.16 0.20 1 89 9 PHE CB C 41.18 0.20 1 90 9 PHE N N 121.80 0.20 1 91 10 THR H H 8.43 0.02 1 92 10 THR HA H 5.03 0.02 1 93 10 THR HB H 4.15 0.02 1 94 10 THR HG2 H 1.14 0.02 1 95 10 THR C C 173.17 0.20 1 96 10 THR CA C 60.68 0.20 1 97 10 THR CB C 71.32 0.20 1 98 10 THR CG2 C 21.66 0.20 1 99 10 THR N N 111.98 0.20 1 100 11 SER H H 8.61 0.02 1 101 11 SER HA H 4.90 0.02 1 102 11 SER HB2 H 3.72 0.02 2 103 11 SER HB3 H 3.31 0.02 2 104 11 SER HG H 6.75 0.02 1 105 11 SER C C 175.24 0.20 1 106 11 SER CA C 56.06 0.20 1 107 11 SER CB C 66.17 0.20 1 108 11 SER N N 113.90 0.20 1 109 12 GLU H H 9.30 0.02 1 110 12 GLU HA H 4.29 0.02 1 111 12 GLU HB2 H 2.15 0.02 2 112 12 GLU HB3 H 1.81 0.02 2 113 12 GLU HG2 H 2.26 0.02 1 114 12 GLU HG3 H 2.26 0.02 1 115 12 GLU C C 175.73 0.20 1 116 12 GLU CA C 57.40 0.20 1 117 12 GLU CB C 30.51 0.20 1 118 12 GLU CG C 36.78 0.20 1 119 12 GLU N N 127.07 0.20 1 120 13 ILE H H 8.49 0.02 1 121 13 ILE HA H 4.42 0.02 1 122 13 ILE HB H 2.15 0.02 1 123 13 ILE HG12 H 1.65 0.02 2 124 13 ILE HG13 H 1.27 0.02 2 125 13 ILE HG2 H 1.09 0.02 1 126 13 ILE HD1 H 0.75 0.02 1 127 13 ILE CA C 56.48 0.20 1 128 13 ILE CB C 36.68 0.20 1 129 13 ILE CG1 C 26.71 0.20 1 130 13 ILE CG2 C 17.39 0.20 1 131 13 ILE CD1 C 9.38 0.20 1 132 13 ILE N N 121.93 0.20 1 133 16 PRO HA H 3.96 0.02 1 134 16 PRO HB2 H 2.42 0.02 2 135 16 PRO HB3 H 1.91 0.02 2 136 16 PRO HG2 H 2.05 0.02 1 137 16 PRO HG3 H 2.05 0.02 1 138 16 PRO HD2 H 3.41 0.02 2 139 16 PRO HD3 H 3.29 0.02 2 140 16 PRO C C 179.12 0.20 1 141 16 PRO CA C 66.57 0.20 1 142 16 PRO CB C 30.44 0.20 1 143 16 PRO CG C 28.22 0.20 1 144 16 PRO CD C 49.44 0.20 1 145 17 ARG H H 6.59 0.02 1 146 17 ARG HA H 4.22 0.02 1 147 17 ARG HB2 H 1.81 0.02 2 148 17 ARG HB3 H 1.60 0.02 2 149 17 ARG HG2 H 1.42 0.02 1 150 17 ARG HG3 H 1.42 0.02 1 151 17 ARG HD2 H 3.27 0.02 1 152 17 ARG HD3 H 3.27 0.02 1 153 17 ARG HE H 6.75 0.02 1 154 17 ARG C C 177.01 0.20 1 155 17 ARG CA C 58.94 0.20 1 156 17 ARG CB C 30.88 0.20 1 157 17 ARG CG C 28.43 0.20 1 158 17 ARG CD C 44.37 0.20 1 159 17 ARG CZ C 159.56 0.20 1 160 17 ARG N N 115.16 0.20 1 161 17 ARG NE N 85.48 0.20 1 162 18 LEU H H 7.60 0.02 1 163 18 LEU HA H 3.82 0.02 1 164 18 LEU HB2 H 1.53 0.02 2 165 18 LEU HB3 H 1.25 0.02 2 166 18 LEU HG H 1.57 0.02 1 167 18 LEU HD1 H 0.83 0.02 2 168 18 LEU HD2 H 0.78 0.02 2 169 18 LEU C C 178.13 0.20 1 170 18 LEU CA C 57.51 0.20 1 171 18 LEU CB C 42.03 0.20 1 172 18 LEU CG C 27.40 0.20 1 173 18 LEU CD1 C 23.50 0.20 2 174 18 LEU CD2 C 24.99 0.20 2 175 18 LEU N N 117.74 0.20 1 176 19 PHE H H 9.19 0.02 1 177 19 PHE HA H 3.84 0.02 1 178 19 PHE HB2 H 3.17 0.02 2 179 19 PHE HB3 H 3.01 0.02 2 180 19 PHE HD1 H 7.18 0.02 1 181 19 PHE HD2 H 7.18 0.02 1 182 19 PHE HE1 H 7.13 0.02 1 183 19 PHE HE2 H 7.13 0.02 1 184 19 PHE C C 177.60 0.20 1 185 19 PHE CA C 62.43 0.20 1 186 19 PHE CB C 40.22 0.20 1 187 19 PHE N N 118.32 0.20 1 188 20 LYS H H 7.56 0.02 1 189 20 LYS HA H 3.69 0.02 1 190 20 LYS HB2 H 2.04 0.02 2 191 20 LYS HB3 H 1.95 0.02 2 192 20 LYS HG2 H 1.55 0.02 1 193 20 LYS HG3 H 1.55 0.02 1 194 20 LYS HD2 H 1.82 0.02 1 195 20 LYS HD3 H 1.82 0.02 1 196 20 LYS HE2 H 3.01 0.02 1 197 20 LYS HE3 H 3.01 0.02 1 198 20 LYS C C 176.10 0.20 1 199 20 LYS CA C 60.35 0.20 1 200 20 LYS CB C 33.26 0.20 1 201 20 LYS CG C 26.40 0.20 1 202 20 LYS CD C 29.45 0.20 1 203 20 LYS N N 117.51 0.20 1 204 21 ALA H H 7.04 0.02 1 205 21 ALA HA H 3.18 0.02 1 206 21 ALA HB H 0.82 0.02 1 207 21 ALA C C 175.06 0.20 1 208 21 ALA CA C 54.39 0.20 1 209 21 ALA CB C 20.59 0.20 1 210 21 ALA N N 117.77 0.20 1 211 22 PHE H H 8.22 0.02 1 212 22 PHE HA H 4.15 0.02 1 213 22 PHE HB2 H 2.94 0.02 2 214 22 PHE HB3 H 2.80 0.02 2 215 22 PHE HD1 H 6.91 0.02 1 216 22 PHE HD2 H 6.91 0.02 1 217 22 PHE HE1 H 7.14 0.02 1 218 22 PHE HE2 H 7.14 0.02 1 219 22 PHE C C 173.81 0.20 1 220 22 PHE CA C 58.19 0.20 1 221 22 PHE CB C 40.29 0.20 1 222 22 PHE N N 109.71 0.20 1 223 23 VAL H H 7.11 0.02 1 224 23 VAL HA H 3.13 0.02 1 225 23 VAL HB H 0.79 0.02 1 226 23 VAL HG1 H 0.08 0.02 2 227 23 VAL HG2 H -0.30 0.02 2 228 23 VAL C C 177.44 0.20 1 229 23 VAL CA C 63.71 0.20 1 230 23 VAL CB C 30.82 0.20 1 231 23 VAL CG1 C 21.25 0.20 2 232 23 VAL CG2 C 20.16 0.20 2 233 23 VAL N N 113.74 0.20 1 234 24 LEU H H 7.04 0.02 1 235 24 LEU HA H 3.85 0.02 1 236 24 LEU HB2 H 2.02 0.02 2 237 24 LEU HB3 H 1.46 0.02 2 238 24 LEU HG H 1.04 0.02 1 239 24 LEU HD1 H 1.20 0.02 2 240 24 LEU HD2 H 0.73 0.02 2 241 24 LEU C C 178.31 0.20 1 242 24 LEU CA C 57.28 0.20 1 243 24 LEU CB C 40.35 0.20 1 244 24 LEU CG C 25.39 0.20 1 245 24 LEU N N 114.86 0.20 1 246 25 ASP H H 7.65 0.02 1 247 25 ASP HA H 5.35 0.02 1 248 25 ASP HB2 H 2.80 0.02 2 249 25 ASP HB3 H 2.44 0.02 2 250 25 ASP C C 177.27 0.20 1 251 25 ASP CA C 53.06 0.20 1 252 25 ASP CB C 43.53 0.20 1 253 25 ASP N N 116.63 0.20 1 254 26 ALA H H 6.38 0.02 1 255 26 ALA HA H 3.71 0.02 1 256 26 ALA HB H 1.11 0.02 1 257 26 ALA C C 178.50 0.20 1 258 26 ALA CA C 56.28 0.20 1 259 26 ALA CB C 18.93 0.20 1 260 26 ALA N N 122.46 0.20 1 261 27 ASP H H 8.11 0.02 1 262 27 ASP HA H 3.97 0.02 1 263 27 ASP HB2 H 2.51 0.02 2 264 27 ASP HB3 H 2.32 0.02 2 265 27 ASP C C 175.70 0.20 1 266 27 ASP CA C 56.77 0.20 1 267 27 ASP CB C 39.86 0.20 1 268 27 ASP N N 113.11 0.20 1 269 28 ASN H H 7.24 0.02 1 270 28 ASN HA H 4.67 0.02 1 271 28 ASN HB2 H 2.70 0.02 2 272 28 ASN HB3 H 2.64 0.02 2 273 28 ASN HD21 H 8.26 0.02 2 274 28 ASN HD22 H 6.89 0.02 2 275 28 ASN C C 176.04 0.20 1 276 28 ASN CA C 53.77 0.20 1 277 28 ASN CB C 40.06 0.20 1 278 28 ASN N N 112.75 0.20 1 279 28 ASN ND2 N 116.14 0.20 1 280 29 LEU H H 8.16 0.02 1 281 29 LEU HA H 4.01 0.02 1 282 29 LEU HB2 H 1.68 0.02 2 283 29 LEU HB3 H 1.41 0.02 2 284 29 LEU HG H 1.04 0.02 1 285 29 LEU HD1 H 0.62 0.02 2 286 29 LEU HD2 H 0.41 0.02 2 287 29 LEU C C 177.75 0.20 1 288 29 LEU CA C 57.59 0.20 1 289 29 LEU CB C 42.75 0.20 1 290 29 LEU CG C 27.10 0.20 1 291 29 LEU CD1 C 25.76 0.20 2 292 29 LEU CD2 C 22.13 0.20 2 293 29 LEU N N 120.41 0.20 1 294 30 VAL H H 8.28 0.02 1 295 30 VAL HA H 3.45 0.02 1 296 30 VAL HB H 2.14 0.02 1 297 30 VAL HG1 H 0.91 0.02 2 298 30 VAL HG2 H 0.88 0.02 2 299 30 VAL CA C 68.85 0.20 1 300 30 VAL CB C 28.81 0.20 1 301 30 VAL CG1 C 23.65 0.20 2 302 30 VAL CG2 C 23.12 0.20 2 303 30 VAL N N 116.47 0.20 1 304 31 PRO HA H 4.47 0.02 1 305 31 PRO HB2 H 2.33 0.02 2 306 31 PRO HB3 H 1.58 0.02 2 307 31 PRO HG2 H 2.00 0.02 1 308 31 PRO HG3 H 2.00 0.02 1 309 31 PRO HD2 H 3.36 0.02 2 310 31 PRO HD3 H 3.08 0.02 2 311 31 PRO C C 177.40 0.20 1 312 31 PRO CA C 65.54 0.20 1 313 31 PRO CB C 31.24 0.20 1 314 31 PRO CG C 28.30 0.20 1 315 31 PRO CD C 50.27 0.20 1 316 32 LYS H H 6.95 0.02 1 317 32 LYS HA H 4.09 0.02 1 318 32 LYS HB2 H 1.85 0.02 2 319 32 LYS HB3 H 1.53 0.02 2 320 32 LYS HG2 H 1.32 0.02 1 321 32 LYS HG3 H 1.32 0.02 1 322 32 LYS C C 177.95 0.20 1 323 32 LYS CA C 58.04 0.20 1 324 32 LYS CB C 32.95 0.20 1 325 32 LYS N N 111.88 0.20 1 326 33 ILE H H 7.41 0.02 1 327 33 ILE HA H 4.34 0.02 1 328 33 ILE HB H 1.86 0.02 1 329 33 ILE HG12 H 1.19 0.02 2 330 33 ILE HG13 H 1.05 0.02 2 331 33 ILE HG2 H 0.57 0.02 1 332 33 ILE HD1 H 0.47 0.02 1 333 33 ILE CA C 61.50 0.20 1 334 33 ILE CB C 39.55 0.20 1 335 33 ILE CG1 C 25.60 0.20 1 336 33 ILE CG2 C 18.33 0.20 1 337 33 ILE CD1 C 14.14 0.20 1 338 33 ILE N N 111.00 0.20 1 339 34 ALA H H 8.85 0.02 1 340 34 ALA HA H 4.84 0.02 1 341 34 ALA HB H 1.15 0.02 1 342 34 ALA CA C 50.65 0.20 1 343 34 ALA CB C 19.21 0.20 1 344 34 ALA N N 124.58 0.20 1 345 35 PRO HA H 4.62 0.02 1 346 35 PRO HB2 H 2.41 0.02 2 347 35 PRO HB3 H 1.94 0.02 2 348 35 PRO HG2 H 1.92 0.02 1 349 35 PRO HG3 H 1.92 0.02 1 350 35 PRO HD2 H 3.60 0.02 2 351 35 PRO HD3 H 3.26 0.02 2 352 35 PRO C C 177.27 0.20 1 353 35 PRO CA C 64.28 0.20 1 354 35 PRO CB C 31.42 0.20 1 355 35 PRO CG C 27.17 0.20 1 356 35 PRO CD C 50.32 0.20 1 357 36 GLN H H 8.64 0.02 1 358 36 GLN HA H 4.16 0.02 1 359 36 GLN HB2 H 2.03 0.02 2 360 36 GLN HB3 H 1.96 0.02 2 361 36 GLN HG2 H 2.42 0.02 2 362 36 GLN HG3 H 2.25 0.02 2 363 36 GLN HE21 H 7.55 0.02 2 364 36 GLN HE22 H 6.90 0.02 2 365 36 GLN C C 175.77 0.20 1 366 36 GLN CA C 57.20 0.20 1 367 36 GLN CB C 27.52 0.20 1 368 36 GLN CG C 33.47 0.20 1 369 36 GLN N N 115.51 0.20 1 370 36 GLN NE2 N 111.73 0.20 1 371 37 ALA H H 8.03 0.02 1 372 37 ALA HA H 4.29 0.02 1 373 37 ALA HB H 1.34 0.02 1 374 37 ALA CA C 53.67 0.20 1 375 37 ALA CB C 19.53 0.20 1 376 37 ALA N N 123.22 0.20 1 377 38 ILE H H 7.37 0.02 1 378 38 ILE HA H 4.03 0.02 1 379 38 ILE HB H 1.47 0.02 1 380 38 ILE HG12 H 1.31 0.02 2 381 38 ILE HG13 H 0.92 0.02 2 382 38 ILE HG2 H 0.61 0.02 1 383 38 ILE HD1 H 0.66 0.02 1 384 38 ILE C C 172.84 0.20 1 385 38 ILE CA C 61.85 0.20 1 386 38 ILE CB C 41.40 0.20 1 387 38 ILE CG1 C 27.26 0.20 1 388 38 ILE CG2 C 17.00 0.20 1 389 38 ILE CD1 C 12.92 0.20 1 390 38 ILE N N 115.85 0.20 1 391 39 LYS H H 8.76 0.02 1 392 39 LYS HA H 4.41 0.02 1 393 39 LYS HB2 H 1.69 0.02 2 394 39 LYS HB3 H 1.50 0.02 2 395 39 LYS HG2 H 1.24 0.02 1 396 39 LYS HG3 H 1.24 0.02 1 397 39 LYS HE2 H 2.92 0.02 1 398 39 LYS HE3 H 2.92 0.02 1 399 39 LYS C C 176.40 0.20 1 400 39 LYS CA C 57.10 0.20 1 401 39 LYS CB C 34.01 0.20 1 402 39 LYS CG C 24.86 0.20 1 403 39 LYS CD C 29.90 0.20 1 404 39 LYS N N 124.99 0.20 1 405 40 HIS H H 7.64 0.02 1 406 40 HIS HA H 4.65 0.02 1 407 40 HIS HB2 H 3.03 0.02 2 408 40 HIS HB3 H 2.99 0.02 2 409 40 HIS HD2 H 6.86 0.02 1 410 40 HIS HE1 H 7.66 0.02 1 411 40 HIS C C 172.22 0.20 1 412 40 HIS CA C 55.77 0.20 1 413 40 HIS CB C 33.23 0.20 1 414 40 HIS N N 114.48 0.20 1 415 41 SER H H 7.90 0.02 1 416 41 SER HA H 5.11 0.02 1 417 41 SER HB2 H 3.46 0.02 2 418 41 SER HB3 H 3.32 0.02 2 419 41 SER C C 172.38 0.20 1 420 41 SER CA C 56.36 0.20 1 421 41 SER CB C 64.77 0.20 1 422 41 SER N N 117.80 0.20 1 423 42 GLU H H 8.57 0.02 1 424 42 GLU HA H 4.59 0.02 1 425 42 GLU HB2 H 2.04 0.02 2 426 42 GLU HB3 H 1.88 0.02 2 427 42 GLU C C 174.53 0.20 1 428 42 GLU CA C 54.30 0.20 1 429 42 GLU CB C 33.88 0.20 1 430 42 GLU CG C 35.92 0.20 1 431 42 GLU N N 123.39 0.20 1 432 43 ILE H H 8.84 0.02 1 433 43 ILE HA H 4.03 0.02 1 434 43 ILE HB H 1.76 0.02 1 435 43 ILE HG12 H 1.60 0.02 1 436 43 ILE HG13 H 1.60 0.02 1 437 43 ILE HG2 H 0.69 0.02 1 438 43 ILE HD1 H 0.70 0.02 1 439 43 ILE C C 176.06 0.20 1 440 43 ILE CA C 62.10 0.20 1 441 43 ILE CB C 37.74 0.20 1 442 43 ILE CG1 C 28.76 0.20 1 443 43 ILE CG2 C 18.09 0.20 1 444 43 ILE CD1 C 11.80 0.20 1 445 43 ILE N N 124.80 0.20 1 446 44 LEU H H 9.13 0.02 1 447 44 LEU HA H 4.41 0.02 1 448 44 LEU HB2 H 1.60 0.02 1 449 44 LEU HB3 H 1.60 0.02 1 450 44 LEU C C 177.03 0.20 1 451 44 LEU CA C 55.88 0.20 1 452 44 LEU CB C 42.56 0.20 1 453 44 LEU N N 128.76 0.20 1 454 45 GLU H H 7.60 0.02 1 455 45 GLU HA H 4.55 0.02 1 456 45 GLU HB2 H 2.11 0.02 2 457 45 GLU HB3 H 1.92 0.02 2 458 45 GLU HG2 H 2.20 0.02 2 459 45 GLU HG3 H 2.13 0.02 2 460 45 GLU C C 174.48 0.20 1 461 45 GLU CA C 55.71 0.20 1 462 45 GLU CB C 33.48 0.20 1 463 45 GLU CG C 35.95 0.20 1 464 45 GLU N N 115.95 0.20 1 465 46 GLY H H 8.52 0.02 1 466 46 GLY HA2 H 4.63 0.02 2 467 46 GLY HA3 H 3.79 0.02 2 468 46 GLY C C 173.35 0.20 1 469 46 GLY CA C 44.56 0.20 1 470 46 GLY N N 109.68 0.20 1 471 47 ASP H H 7.85 0.02 1 472 47 ASP HA H 4.70 0.02 1 473 47 ASP HB2 H 3.02 0.02 2 474 47 ASP HB3 H 2.53 0.02 2 475 47 ASP C C 177.02 0.20 1 476 47 ASP CA C 53.13 0.20 1 477 47 ASP CB C 41.71 0.20 1 478 47 ASP N N 114.92 0.20 1 479 48 GLY H H 8.75 0.02 1 480 48 GLY HA2 H 4.64 0.02 2 481 48 GLY HA3 H 3.39 0.02 2 482 48 GLY C C 174.41 0.20 1 483 48 GLY CA C 45.15 0.20 1 484 48 GLY N N 110.41 0.20 1 485 49 GLY H H 8.25 0.02 1 486 49 GLY HA2 H 4.46 0.02 2 487 49 GLY HA3 H 4.00 0.02 2 488 49 GLY CA C 43.54 0.20 1 489 49 GLY N N 106.45 0.20 1 490 50 PRO HA H 3.95 0.02 1 491 50 PRO HB2 H 2.32 0.02 2 492 50 PRO HB3 H 1.95 0.02 2 493 50 PRO HG2 H 1.96 0.02 1 494 50 PRO HG3 H 1.96 0.02 1 495 50 PRO HD2 H 3.75 0.02 2 496 50 PRO HD3 H 3.61 0.02 2 497 50 PRO C C 176.32 0.20 1 498 50 PRO CA C 64.73 0.20 1 499 50 PRO CB C 31.32 0.20 1 500 50 PRO CG C 26.43 0.20 1 501 50 PRO CD C 49.91 0.20 1 502 51 GLY H H 9.36 0.02 1 503 51 GLY HA2 H 4.53 0.02 2 504 51 GLY HA3 H 3.49 0.02 2 505 51 GLY C C 173.87 0.20 1 506 51 GLY CA C 44.77 0.20 1 507 51 GLY N N 114.02 0.20 1 508 52 THR H H 7.90 0.02 1 509 52 THR HA H 4.66 0.02 1 510 52 THR HB H 4.01 0.02 1 511 52 THR HG1 H 6.79 0.02 1 512 52 THR HG2 H 1.25 0.02 1 513 52 THR C C 173.10 0.20 1 514 52 THR CA C 64.27 0.20 1 515 52 THR CB C 69.72 0.20 1 516 52 THR CG2 C 21.24 0.20 1 517 52 THR N N 118.45 0.20 1 518 53 ILE H H 8.52 0.02 1 519 53 ILE HA H 5.23 0.02 1 520 53 ILE HB H 1.76 0.02 1 521 53 ILE HG12 H 1.74 0.02 2 522 53 ILE HG13 H 1.03 0.02 2 523 53 ILE HG2 H 0.89 0.02 1 524 53 ILE HD1 H 0.82 0.02 1 525 53 ILE C C 175.11 0.20 1 526 53 ILE CA C 59.66 0.20 1 527 53 ILE CB C 39.69 0.20 1 528 53 ILE CG1 C 27.34 0.20 1 529 53 ILE CG2 C 17.96 0.20 1 530 53 ILE CD1 C 12.10 0.20 1 531 53 ILE N N 125.04 0.20 1 532 54 LYS H H 9.41 0.02 1 533 54 LYS HA H 5.26 0.02 1 534 54 LYS HB2 H 1.55 0.02 2 535 54 LYS HB3 H 1.47 0.02 2 536 54 LYS HG2 H 1.25 0.02 1 537 54 LYS HG3 H 1.25 0.02 1 538 54 LYS C C 174.10 0.20 1 539 54 LYS CA C 54.11 0.20 1 540 54 LYS CB C 36.42 0.20 1 541 54 LYS CG C 25.33 0.20 1 542 54 LYS N N 126.29 0.20 1 543 55 LYS H H 9.23 0.02 1 544 55 LYS HA H 5.13 0.02 1 545 55 LYS HB2 H 1.84 0.02 2 546 55 LYS HB3 H 1.44 0.02 2 547 55 LYS C C 174.74 0.20 1 548 55 LYS CA C 54.82 0.20 1 549 55 LYS CB C 35.97 0.20 1 550 55 LYS N N 123.12 0.20 1 551 56 ILE H H 9.17 0.02 1 552 56 ILE HA H 4.62 0.02 1 553 56 ILE HB H 1.52 0.02 1 554 56 ILE HG12 H 1.07 0.02 2 555 56 ILE HG13 H 0.87 0.02 2 556 56 ILE HG2 H 0.64 0.02 1 557 56 ILE HD1 H 0.35 0.02 1 558 56 ILE C C 174.64 0.20 1 559 56 ILE CA C 60.52 0.20 1 560 56 ILE CB C 39.62 0.20 1 561 56 ILE CG1 C 27.87 0.20 1 562 56 ILE CG2 C 18.94 0.20 1 563 56 ILE CD1 C 13.43 0.20 1 564 56 ILE N N 131.96 0.20 1 565 57 THR H H 8.78 0.02 1 566 57 THR HA H 4.79 0.02 1 567 57 THR HB H 3.85 0.02 1 568 57 THR HG2 H 1.21 0.02 1 569 57 THR C C 175.53 0.20 1 570 57 THR CA C 61.33 0.20 1 571 57 THR CB C 70.13 0.20 1 572 57 THR CG2 C 21.71 0.20 1 573 57 THR N N 121.40 0.20 1 574 58 PHE H H 8.36 0.02 1 575 58 PHE HA H 4.91 0.02 1 576 58 PHE HB2 H 3.11 0.02 2 577 58 PHE HB3 H 2.93 0.02 2 578 58 PHE HD1 H 7.05 0.02 1 579 58 PHE HD2 H 7.05 0.02 1 580 58 PHE HE1 H 7.15 0.02 1 581 58 PHE HE2 H 7.15 0.02 1 582 58 PHE C C 174.17 0.20 1 583 58 PHE CA C 56.66 0.20 1 584 58 PHE CB C 40.98 0.20 1 585 58 PHE N N 123.55 0.20 1 586 59 GLY H H 8.02 0.02 1 587 59 GLY HA2 H 4.10 0.02 2 588 59 GLY HA3 H 3.97 0.02 2 589 59 GLY C C 172.86 0.20 1 590 59 GLY CA C 44.68 0.20 1 591 59 GLY N N 105.04 0.20 1 592 60 GLU H H 8.15 0.02 1 593 60 GLU HA H 4.28 0.02 1 594 60 GLU HB2 H 2.01 0.02 2 595 60 GLU HB3 H 1.90 0.02 2 596 60 GLU HG2 H 2.20 0.02 1 597 60 GLU HG3 H 2.20 0.02 1 598 60 GLU C C 175.97 0.20 1 599 60 GLU CA C 56.49 0.20 1 600 60 GLU CB C 30.39 0.20 1 601 60 GLU N N 118.67 0.20 1 602 61 GLY H H 8.50 0.02 1 603 61 GLY HA2 H 4.02 0.02 2 604 61 GLY HA3 H 3.83 0.02 2 605 61 GLY CA C 45.39 0.20 1 606 61 GLY N N 110.65 0.20 1 607 63 GLN HG2 H 2.18 0.02 2 608 63 GLN HE21 H 7.40 0.02 2 609 63 GLN HE22 H 6.73 0.02 2 610 63 GLN C C 174.74 0.20 1 611 63 GLN CA C 56.12 0.20 1 612 63 GLN CB C 28.81 0.20 1 613 63 GLN CG C 33.82 0.20 1 614 63 GLN NE2 N 112.14 0.20 1 615 64 TYR H H 7.76 0.02 1 616 64 TYR HA H 4.77 0.02 1 617 64 TYR HB2 H 2.87 0.02 2 618 64 TYR HB3 H 2.72 0.02 2 619 64 TYR HD1 H 6.92 0.02 1 620 64 TYR HD2 H 6.92 0.02 1 621 64 TYR C C 175.42 0.20 1 622 64 TYR CA C 56.95 0.20 1 623 64 TYR CB C 39.38 0.20 1 624 64 TYR N N 118.99 0.20 1 625 65 GLY H H 8.21 0.02 1 626 65 GLY HA2 H 4.01 0.02 2 627 65 GLY HA3 H 3.65 0.02 2 628 65 GLY C C 176.35 0.20 1 629 65 GLY CA C 45.13 0.20 1 630 65 GLY N N 110.62 0.20 1 631 66 TYR H H 7.95 0.02 1 632 66 TYR HA H 5.62 0.02 1 633 66 TYR HB2 H 2.86 0.02 1 634 66 TYR HB3 H 2.86 0.02 1 635 66 TYR HD1 H 6.83 0.02 1 636 66 TYR HD2 H 6.83 0.02 1 637 66 TYR HE1 H 6.71 0.02 1 638 66 TYR HE2 H 6.71 0.02 1 639 66 TYR C C 174.44 0.20 1 640 66 TYR CA C 56.10 0.20 1 641 66 TYR CB C 41.65 0.20 1 642 66 TYR N N 114.95 0.20 1 643 67 VAL H H 8.92 0.02 1 644 67 VAL HA H 4.93 0.02 1 645 67 VAL HB H 2.29 0.02 1 646 67 VAL HG1 H 1.16 0.02 2 647 67 VAL HG2 H 0.77 0.02 2 648 67 VAL C C 175.06 0.20 1 649 67 VAL CA C 59.61 0.20 1 650 67 VAL CB C 36.49 0.20 1 651 67 VAL CG1 C 23.59 0.20 2 652 67 VAL CG2 C 19.25 0.20 2 653 67 VAL N N 112.95 0.20 1 654 68 LYS H H 8.56 0.02 1 655 68 LYS HA H 5.67 0.02 1 656 68 LYS HB2 H 1.68 0.02 2 657 68 LYS HB3 H 1.65 0.02 2 658 68 LYS C C 175.47 0.20 1 659 68 LYS CA C 55.31 0.20 1 660 68 LYS CB C 36.49 0.20 1 661 68 LYS N N 118.20 0.20 1 662 69 HIS H H 9.05 0.02 1 663 69 HIS HA H 5.91 0.02 1 664 69 HIS HB2 H 2.83 0.02 2 665 69 HIS HB3 H 2.78 0.02 2 666 69 HIS HD2 H 6.83 0.02 1 667 69 HIS HE1 H 7.30 0.02 1 668 69 HIS C C 173.83 0.20 1 669 69 HIS CA C 52.25 0.20 1 670 69 HIS CB C 35.83 0.20 1 671 69 HIS N N 122.16 0.20 1 672 70 LYS H H 9.68 0.02 1 673 70 LYS HA H 5.54 0.02 1 674 70 LYS HB2 H 1.83 0.02 2 675 70 LYS HB3 H 1.50 0.02 2 676 70 LYS C C 175.64 0.20 1 677 70 LYS CA C 53.80 0.20 1 678 70 LYS CB C 35.98 0.20 1 679 70 LYS N N 123.30 0.20 1 680 71 ILE H H 9.22 0.02 1 681 71 ILE HA H 3.95 0.02 1 682 71 ILE HB H 2.07 0.02 1 683 71 ILE HG12 H 1.58 0.02 2 684 71 ILE HG13 H 1.46 0.02 2 685 71 ILE HG2 H 0.92 0.02 1 686 71 ILE HD1 H 0.84 0.02 1 687 71 ILE C C 174.97 0.20 1 688 71 ILE CA C 62.30 0.20 1 689 71 ILE CB C 36.73 0.20 1 690 71 ILE CG1 C 27.59 0.20 1 691 71 ILE CG2 C 17.14 0.20 1 692 71 ILE CD1 C 11.75 0.20 1 693 71 ILE N N 126.30 0.20 1 694 72 ASP H H 9.02 0.02 1 695 72 ASP HA H 4.91 0.02 1 696 72 ASP HB2 H 2.56 0.02 2 697 72 ASP HB3 H 2.34 0.02 2 698 72 ASP C C 176.03 0.20 1 699 72 ASP CA C 56.59 0.20 1 700 72 ASP CB C 42.83 0.20 1 701 72 ASP N N 130.42 0.20 1 702 73 SER H H 8.20 0.02 1 703 73 SER HA H 4.59 0.02 1 704 73 SER HB2 H 3.81 0.02 2 705 73 SER HB3 H 3.78 0.02 2 706 73 SER C C 172.12 0.20 1 707 73 SER CA C 58.37 0.20 1 708 73 SER CB C 64.89 0.20 1 709 73 SER N N 112.19 0.20 1 710 74 ILE H H 8.53 0.02 1 711 74 ILE HA H 4.66 0.02 1 712 74 ILE HB H 1.96 0.02 1 713 74 ILE HG12 H 1.71 0.02 2 714 74 ILE HG13 H 1.22 0.02 2 715 74 ILE HG2 H 1.04 0.02 1 716 74 ILE HD1 H 0.95 0.02 1 717 74 ILE C C 173.49 0.20 1 718 74 ILE CA C 62.18 0.20 1 719 74 ILE CB C 41.50 0.20 1 720 74 ILE CG1 C 28.51 0.20 1 721 74 ILE CG2 C 17.32 0.20 1 722 74 ILE CD1 C 14.37 0.20 1 723 74 ILE N N 121.68 0.20 1 724 75 ASP H H 9.06 0.02 1 725 75 ASP HA H 5.01 0.02 1 726 75 ASP HB2 H 3.11 0.02 2 727 75 ASP HB3 H 2.45 0.02 2 728 75 ASP C C 176.14 0.20 1 729 75 ASP CA C 52.28 0.20 1 730 75 ASP CB C 41.58 0.20 1 731 75 ASP N N 127.49 0.20 1 732 76 LYS H H 8.80 0.02 1 733 76 LYS HA H 3.82 0.02 1 734 76 LYS HB2 H 1.87 0.02 1 735 76 LYS HB3 H 1.87 0.02 1 736 76 LYS HG2 H 1.57 0.02 2 737 76 LYS HG3 H 1.51 0.02 2 738 76 LYS C C 176.49 0.20 1 739 76 LYS CA C 58.21 0.20 1 740 76 LYS CB C 32.57 0.20 1 741 76 LYS CG C 25.95 0.20 1 742 76 LYS N N 122.39 0.20 1 743 77 GLU H H 8.03 0.02 1 744 77 GLU HA H 3.86 0.02 1 745 77 GLU HB2 H 1.91 0.02 2 746 77 GLU HB3 H 1.86 0.02 2 747 77 GLU HG2 H 2.15 0.02 1 748 77 GLU HG3 H 2.15 0.02 1 749 77 GLU C C 176.12 0.20 1 750 77 GLU CA C 57.94 0.20 1 751 77 GLU CB C 29.76 0.20 1 752 77 GLU CG C 36.68 0.20 1 753 77 GLU N N 116.96 0.20 1 754 78 ASN H H 7.26 0.02 1 755 78 ASN HA H 4.44 0.02 1 756 78 ASN HB2 H 2.63 0.02 2 757 78 ASN HB3 H 2.24 0.02 2 758 78 ASN HD21 H 8.44 0.02 2 759 78 ASN HD22 H 6.86 0.02 2 760 78 ASN C C 173.37 0.20 1 761 78 ASN CA C 51.83 0.20 1 762 78 ASN CB C 39.32 0.20 1 763 78 ASN N N 113.02 0.20 1 764 78 ASN ND2 N 117.23 0.20 1 765 79 TYR H H 6.68 0.02 1 766 79 TYR HA H 2.82 0.02 1 767 79 TYR HB2 H 3.54 0.02 2 768 79 TYR HB3 H 2.55 0.02 2 769 79 TYR HD1 H 6.43 0.02 1 770 79 TYR HD2 H 6.43 0.02 1 771 79 TYR HE1 H 6.65 0.02 1 772 79 TYR HE2 H 6.65 0.02 1 773 79 TYR C C 173.18 0.20 1 774 79 TYR CA C 57.59 0.20 1 775 79 TYR CB C 35.39 0.20 1 776 79 TYR N N 116.12 0.20 1 777 80 SER H H 8.15 0.02 1 778 80 SER HA H 5.81 0.02 1 779 80 SER HB2 H 3.89 0.02 2 780 80 SER HB3 H 3.78 0.02 2 781 80 SER C C 172.72 0.20 1 782 80 SER CA C 56.44 0.20 1 783 80 SER CB C 66.66 0.20 1 784 80 SER N N 111.68 0.20 1 785 81 TYR H H 9.19 0.02 1 786 81 TYR HA H 5.47 0.02 1 787 81 TYR HB2 H 3.30 0.02 2 788 81 TYR HB3 H 2.91 0.02 2 789 81 TYR HD1 H 7.13 0.02 1 790 81 TYR HD2 H 7.13 0.02 1 791 81 TYR HE1 H 6.49 0.02 1 792 81 TYR HE2 H 6.49 0.02 1 793 81 TYR C C 173.49 0.20 1 794 81 TYR CA C 55.91 0.20 1 795 81 TYR CB C 43.01 0.20 1 796 81 TYR N N 124.70 0.20 1 797 82 SER H H 9.18 0.02 1 798 82 SER HA H 5.53 0.02 1 799 82 SER HB2 H 4.12 0.02 2 800 82 SER HB3 H 4.05 0.02 2 801 82 SER C C 172.72 0.20 1 802 82 SER CA C 56.68 0.20 1 803 82 SER CB C 65.69 0.20 1 804 82 SER N N 122.40 0.20 1 805 83 TYR H H 8.57 0.02 1 806 83 TYR HA H 5.33 0.02 1 807 83 TYR HB2 H 2.72 0.02 1 808 83 TYR HB3 H 2.72 0.02 1 809 83 TYR HD1 H 6.06 0.02 1 810 83 TYR HD2 H 6.06 0.02 1 811 83 TYR HE1 H 5.88 0.02 1 812 83 TYR HE2 H 5.88 0.02 1 813 83 TYR C C 171.99 0.20 1 814 83 TYR CA C 56.64 0.20 1 815 83 TYR CB C 40.66 0.20 1 816 83 TYR N N 121.75 0.20 1 817 84 THR H H 9.55 0.02 1 818 84 THR HA H 5.05 0.02 1 819 84 THR HB H 3.90 0.02 1 820 84 THR HG2 H 0.96 0.02 1 821 84 THR C C 173.28 0.20 1 822 84 THR CA C 61.84 0.20 1 823 84 THR CB C 71.95 0.20 1 824 84 THR CG2 C 22.72 0.20 1 825 84 THR N N 116.44 0.20 1 826 85 LEU H H 9.77 0.02 1 827 85 LEU HA H 5.14 0.02 1 828 85 LEU HB2 H 2.17 0.02 2 829 85 LEU HB3 H 1.82 0.02 2 830 85 LEU HG H 1.77 0.02 1 831 85 LEU HD1 H 1.28 0.02 2 832 85 LEU HD2 H 0.98 0.02 2 833 85 LEU C C 175.05 0.20 1 834 85 LEU CA C 55.63 0.20 1 835 85 LEU CB C 43.41 0.20 1 836 85 LEU CG C 28.57 0.20 1 837 85 LEU CD1 C 26.33 0.20 2 838 85 LEU CD2 C 25.70 0.20 2 839 85 LEU N N 130.39 0.20 1 840 86 ILE H H 8.04 0.02 1 841 86 ILE HA H 4.75 0.02 1 842 86 ILE HB H 2.13 0.02 1 843 86 ILE HG12 H 1.38 0.02 2 844 86 ILE HG13 H 0.91 0.02 2 845 86 ILE HG2 H 0.95 0.02 1 846 86 ILE HD1 H 0.92 0.02 1 847 86 ILE C C 175.87 0.20 1 848 86 ILE CA C 61.30 0.20 1 849 86 ILE CB C 39.72 0.20 1 850 86 ILE CG1 C 26.33 0.20 1 851 86 ILE CG2 C 18.90 0.20 1 852 86 ILE CD1 C 14.19 0.20 1 853 86 ILE N N 117.23 0.20 1 854 87 GLU H H 7.57 0.02 1 855 87 GLU HA H 4.47 0.02 1 856 87 GLU HB2 H 2.24 0.02 2 857 87 GLU HB3 H 1.81 0.02 2 858 87 GLU HG2 H 2.47 0.02 2 859 87 GLU HG3 H 2.25 0.02 2 860 87 GLU C C 173.67 0.20 1 861 87 GLU CA C 56.92 0.20 1 862 87 GLU CB C 34.94 0.20 1 863 87 GLU CG C 37.08 0.20 1 864 87 GLU N N 121.03 0.20 1 865 88 GLY H H 8.77 0.02 1 866 88 GLY HA2 H 4.56 0.02 2 867 88 GLY HA3 H 3.69 0.02 2 868 88 GLY C C 173.88 0.20 1 869 88 GLY CA C 45.00 0.20 1 870 88 GLY N N 111.40 0.20 1 871 89 ASP H H 8.56 0.02 1 872 89 ASP HA H 4.34 0.02 1 873 89 ASP HB2 H 2.76 0.02 2 874 89 ASP HB3 H 2.58 0.02 2 875 89 ASP C C 177.83 0.20 1 876 89 ASP CA C 57.28 0.20 1 877 89 ASP CB C 41.17 0.20 1 878 89 ASP N N 120.64 0.20 1 879 90 ALA H H 8.24 0.02 1 880 90 ALA HA H 4.02 0.02 1 881 90 ALA HB H 1.24 0.02 1 882 90 ALA C C 178.00 0.20 1 883 90 ALA CA C 53.87 0.20 1 884 90 ALA CB C 19.08 0.20 1 885 90 ALA N N 119.64 0.20 1 886 91 LEU H H 7.54 0.02 1 887 91 LEU HA H 4.24 0.02 1 888 91 LEU HB2 H 1.96 0.02 2 889 91 LEU HB3 H 1.74 0.02 2 890 91 LEU HG H 1.43 0.02 1 891 91 LEU HD1 H 0.77 0.02 2 892 91 LEU HD2 H 0.60 0.02 2 893 91 LEU C C 177.46 0.20 1 894 91 LEU CA C 55.79 0.20 1 895 91 LEU CB C 40.24 0.20 1 896 91 LEU CG C 27.20 0.20 1 897 91 LEU CD1 C 25.12 0.20 2 898 91 LEU CD2 C 23.00 0.20 2 899 91 LEU N N 114.32 0.20 1 900 92 GLY H H 7.59 0.02 1 901 92 GLY HA2 H 3.96 0.02 1 902 92 GLY HA3 H 3.96 0.02 1 903 92 GLY CA C 46.34 0.20 1 904 92 GLY N N 104.77 0.20 1 905 93 ASP H H 8.79 0.02 1 906 93 ASP HA H 4.84 0.02 1 907 93 ASP HB2 H 2.73 0.02 1 908 93 ASP HB3 H 2.73 0.02 1 909 93 ASP C C 177.23 0.20 1 910 93 ASP CA C 54.22 0.20 1 911 93 ASP CB C 41.43 0.20 1 912 93 ASP N N 121.54 0.20 1 913 94 THR H H 7.90 0.02 1 914 94 THR HA H 4.54 0.02 1 915 94 THR HB H 4.38 0.02 1 916 94 THR HG2 H 1.23 0.02 1 917 94 THR C C 173.98 0.20 1 918 94 THR CA C 62.31 0.20 1 919 94 THR CB C 70.46 0.20 1 920 94 THR CG2 C 22.16 0.20 1 921 94 THR N N 106.84 0.20 1 922 95 LEU H H 7.63 0.02 1 923 95 LEU HA H 5.04 0.02 1 924 95 LEU HB2 H 2.05 0.02 2 925 95 LEU HB3 H 1.24 0.02 2 926 95 LEU HG H 1.75 0.02 1 927 95 LEU HD1 H 1.03 0.02 2 928 95 LEU HD2 H 0.92 0.02 2 929 95 LEU C C 175.47 0.20 1 930 95 LEU CA C 53.85 0.20 1 931 95 LEU CB C 44.27 0.20 1 932 95 LEU CG C 26.36 0.20 1 933 95 LEU CD1 C 26.35 0.20 2 934 95 LEU CD2 C 24.72 0.20 2 935 95 LEU N N 120.05 0.20 1 936 96 GLU H H 9.14 0.02 1 937 96 GLU HA H 4.18 0.02 1 938 96 GLU HB2 H 2.04 0.02 2 939 96 GLU HB3 H 1.85 0.02 2 940 96 GLU HG2 H 2.20 0.02 1 941 96 GLU HG3 H 2.20 0.02 1 942 96 GLU C C 175.63 0.20 1 943 96 GLU CA C 57.79 0.20 1 944 96 GLU CB C 31.65 0.20 1 945 96 GLU CG C 36.29 0.20 1 946 96 GLU N N 122.50 0.20 1 947 97 LYS H H 7.54 0.02 1 948 97 LYS HA H 4.73 0.02 1 949 97 LYS HB2 H 2.18 0.02 2 950 97 LYS HB3 H 1.53 0.02 2 951 97 LYS HG2 H 1.53 0.02 1 952 97 LYS HG3 H 1.53 0.02 1 953 97 LYS C C 173.81 0.20 1 954 97 LYS CA C 55.62 0.20 1 955 97 LYS CB C 33.48 0.20 1 956 97 LYS CG C 22.95 0.20 1 957 97 LYS N N 108.27 0.20 1 958 98 ILE H H 7.43 0.02 1 959 98 ILE HA H 4.84 0.02 1 960 98 ILE HB H 1.36 0.02 1 961 98 ILE HG12 H 1.36 0.02 2 962 98 ILE HG13 H 0.45 0.02 2 963 98 ILE HG2 H -0.31 0.02 1 964 98 ILE HD1 H 0.66 0.02 1 965 98 ILE C C 174.47 0.20 1 966 98 ILE CA C 60.76 0.20 1 967 98 ILE CB C 41.72 0.20 1 968 98 ILE CG1 C 27.19 0.20 1 969 98 ILE CG2 C 16.36 0.20 1 970 98 ILE CD1 C 14.22 0.20 1 971 98 ILE N N 117.65 0.20 1 972 99 SER H H 9.10 0.02 1 973 99 SER HA H 5.01 0.02 1 974 99 SER HB2 H 3.93 0.02 2 975 99 SER HB3 H 3.71 0.02 2 976 99 SER C C 171.62 0.20 1 977 99 SER CA C 57.65 0.20 1 978 99 SER CB C 65.38 0.20 1 979 99 SER N N 122.78 0.20 1 980 100 TYR H H 9.14 0.02 1 981 100 TYR HA H 5.21 0.02 1 982 100 TYR HB2 H 2.53 0.02 2 983 100 TYR HB3 H 1.57 0.02 2 984 100 TYR HD1 H 6.52 0.02 1 985 100 TYR HD2 H 6.52 0.02 1 986 100 TYR HE1 H 6.49 0.02 1 987 100 TYR HE2 H 6.49 0.02 1 988 100 TYR C C 176.13 0.20 1 989 100 TYR CA C 56.89 0.20 1 990 100 TYR CB C 41.31 0.20 1 991 100 TYR N N 121.98 0.20 1 992 101 GLU H H 8.92 0.02 1 993 101 GLU HA H 5.00 0.02 1 994 101 GLU HB2 H 2.05 0.02 2 995 101 GLU HB3 H 2.00 0.02 2 996 101 GLU HG2 H 2.13 0.02 1 997 101 GLU HG3 H 2.13 0.02 1 998 101 GLU CA C 55.67 0.20 1 999 101 GLU CB C 33.12 0.20 1 1000 101 GLU CG C 36.54 0.20 1 1001 101 GLU N N 121.19 0.20 1 1002 102 THR H H 9.17 0.02 1 1003 102 THR HA H 5.49 0.02 1 1004 102 THR HB H 4.17 0.02 1 1005 102 THR HG2 H 1.29 0.02 1 1006 102 THR C C 172.53 0.20 1 1007 102 THR CA C 61.98 0.20 1 1008 102 THR CB C 71.78 0.20 1 1009 102 THR CG2 C 22.24 0.20 1 1010 102 THR N N 122.28 0.20 1 1011 103 LYS H H 9.06 0.02 1 1012 103 LYS HA H 5.34 0.02 1 1013 103 LYS HB2 H 1.86 0.02 2 1014 103 LYS HB3 H 1.79 0.02 2 1015 103 LYS HG2 H 1.42 0.02 1 1016 103 LYS HG3 H 1.42 0.02 1 1017 103 LYS HD2 H 1.64 0.02 1 1018 103 LYS HD3 H 1.64 0.02 1 1019 103 LYS HE2 H 2.92 0.02 1 1020 103 LYS HE3 H 2.92 0.02 1 1021 103 LYS C C 174.12 0.20 1 1022 103 LYS CA C 55.19 0.20 1 1023 103 LYS CB C 36.30 0.20 1 1024 103 LYS CG C 24.94 0.20 1 1025 103 LYS CD C 28.98 0.20 1 1026 103 LYS CE C 42.10 0.20 1 1027 103 LYS N N 126.46 0.20 1 1028 104 LEU H H 8.44 0.02 1 1029 104 LEU HA H 5.36 0.02 1 1030 104 LEU HB2 H 2.07 0.02 2 1031 104 LEU HB3 H 1.26 0.02 2 1032 104 LEU HG H 1.95 0.02 1 1033 104 LEU HD1 H 0.90 0.02 2 1034 104 LEU HD2 H 1.09 0.02 2 1035 104 LEU C C 175.36 0.20 1 1036 104 LEU CA C 54.07 0.20 1 1037 104 LEU CB C 43.25 0.20 1 1038 104 LEU CG C 28.53 0.20 1 1039 104 LEU CD1 C 26.68 0.20 2 1040 104 LEU CD2 C 26.44 0.20 2 1041 104 LEU N N 123.31 0.20 1 1042 105 VAL H H 8.88 0.02 1 1043 105 VAL HA H 4.39 0.02 1 1044 105 VAL HB H 2.06 0.02 1 1045 105 VAL HG1 H 0.96 0.02 2 1046 105 VAL HG2 H 0.87 0.02 2 1047 105 VAL C C 174.85 0.20 1 1048 105 VAL CA C 60.01 0.20 1 1049 105 VAL CB C 35.23 0.20 1 1050 105 VAL CG1 C 21.11 0.20 2 1051 105 VAL CG2 C 20.67 0.20 2 1052 105 VAL N N 119.60 0.20 1 1053 106 ALA H H 8.74 0.02 1 1054 106 ALA HA H 4.44 0.02 1 1055 106 ALA HB H 1.42 0.02 1 1056 106 ALA C C 177.23 0.20 1 1057 106 ALA CA C 52.85 0.20 1 1058 106 ALA CB C 18.55 0.20 1 1059 106 ALA N N 127.33 0.20 1 1060 107 SER H H 8.16 0.02 1 1061 107 SER HA H 4.85 0.02 1 1062 107 SER HB2 H 4.18 0.02 2 1063 107 SER HB3 H 3.46 0.02 2 1064 107 SER CA C 54.54 0.20 1 1065 107 SER CB C 64.22 0.20 1 1066 107 SER N N 119.45 0.20 1 1067 108 PRO HD2 H 3.88 0.02 2 1068 108 PRO CD C 51.02 0.20 1 1069 109 SER HA H 4.48 0.02 1 1070 109 SER HB2 H 4.10 0.02 2 1071 109 SER HB3 H 3.75 0.02 2 1072 109 SER C C 174.68 0.20 1 1073 109 SER CA C 58.06 0.20 1 1074 109 SER CB C 63.40 0.20 1 1075 110 GLY H H 7.82 0.02 1 1076 110 GLY HA2 H 4.41 0.02 2 1077 110 GLY HA3 H 3.78 0.02 2 1078 110 GLY C C 173.88 0.20 1 1079 110 GLY CA C 45.34 0.20 1 1080 110 GLY N N 109.64 0.20 1 1081 111 GLY H H 7.35 0.02 1 1082 111 GLY HA2 H 3.90 0.02 2 1083 111 GLY HA3 H 3.77 0.02 2 1084 111 GLY C C 174.48 0.20 1 1085 111 GLY CA C 43.93 0.20 1 1086 111 GLY N N 107.94 0.20 1 1087 112 SER H H 8.71 0.02 1 1088 112 SER HA H 5.41 0.02 1 1089 112 SER HB2 H 3.34 0.02 1 1090 112 SER HB3 H 3.34 0.02 1 1091 112 SER HG H 5.72 0.02 1 1092 112 SER C C 173.19 0.20 1 1093 112 SER CA C 59.02 0.20 1 1094 112 SER CB C 67.29 0.20 1 1095 112 SER N N 118.77 0.20 1 1096 113 ILE H H 9.51 0.02 1 1097 113 ILE HA H 4.30 0.02 1 1098 113 ILE HB H 1.63 0.02 1 1099 113 ILE HG12 H 1.33 0.02 2 1100 113 ILE HG13 H 1.00 0.02 2 1101 113 ILE HG2 H 0.73 0.02 1 1102 113 ILE HD1 H 0.78 0.02 1 1103 113 ILE C C 174.61 0.20 1 1104 113 ILE CA C 61.18 0.20 1 1105 113 ILE CB C 39.00 0.20 1 1106 113 ILE CG1 C 27.67 0.20 1 1107 113 ILE CG2 C 17.64 0.20 1 1108 113 ILE CD1 C 13.30 0.20 1 1109 113 ILE N N 125.19 0.20 1 1110 114 ILE H H 9.05 0.02 1 1111 114 ILE HA H 4.36 0.02 1 1112 114 ILE HB H 1.17 0.02 1 1113 114 ILE HG12 H 1.02 0.02 2 1114 114 ILE HG13 H 0.45 0.02 2 1115 114 ILE HG2 H 0.38 0.02 1 1116 114 ILE HD1 H 0.06 0.02 1 1117 114 ILE C C 174.61 0.20 1 1118 114 ILE CA C 61.13 0.20 1 1119 114 ILE CB C 38.55 0.20 1 1120 114 ILE CG1 C 28.37 0.20 1 1121 114 ILE CG2 C 19.19 0.20 1 1122 114 ILE CD1 C 15.14 0.20 1 1123 114 ILE N N 127.57 0.20 1 1124 115 LYS H H 9.01 0.02 1 1125 115 LYS HA H 4.84 0.02 1 1126 115 LYS HB2 H 1.89 0.02 2 1127 115 LYS HB3 H 1.82 0.02 2 1128 115 LYS HG2 H 1.36 0.02 1 1129 115 LYS HG3 H 1.36 0.02 1 1130 115 LYS C C 175.68 0.20 1 1131 115 LYS CA C 55.19 0.20 1 1132 115 LYS CB C 33.15 0.20 1 1133 115 LYS CG C 24.99 0.20 1 1134 115 LYS N N 126.83 0.20 1 1135 116 SER H H 8.75 0.02 1 1136 116 SER HA H 5.55 0.02 1 1137 116 SER HB2 H 3.88 0.02 2 1138 116 SER HB3 H 3.66 0.02 2 1139 116 SER C C 173.59 0.20 1 1140 116 SER CA C 56.86 0.20 1 1141 116 SER CB C 64.95 0.20 1 1142 116 SER N N 120.64 0.20 1 1143 117 THR H H 9.41 0.02 1 1144 117 THR HA H 4.98 0.02 1 1145 117 THR HB H 3.86 0.02 1 1146 117 THR HG2 H 0.76 0.02 1 1147 117 THR C C 173.11 0.20 1 1148 117 THR CA C 62.08 0.20 1 1149 117 THR CB C 70.49 0.20 1 1150 117 THR CG2 C 22.65 0.20 1 1151 117 THR N N 125.82 0.20 1 1152 118 SER H H 8.94 0.02 1 1153 118 SER HA H 5.06 0.02 1 1154 118 SER HB2 H 3.52 0.02 1 1155 118 SER HB3 H 3.52 0.02 1 1156 118 SER C C 172.15 0.20 1 1157 118 SER CA C 55.95 0.20 1 1158 118 SER CB C 66.05 0.20 1 1159 118 SER N N 120.70 0.20 1 1160 119 HIS H H 9.28 0.02 1 1161 119 HIS HA H 5.27 0.02 1 1162 119 HIS HB2 H 3.15 0.02 2 1163 119 HIS HB3 H 2.42 0.02 2 1164 119 HIS HD2 H 6.62 0.02 1 1165 119 HIS HE1 H 7.67 0.02 1 1166 119 HIS C C 174.07 0.20 1 1167 119 HIS CA C 53.96 0.20 1 1168 119 HIS CB C 31.85 0.20 1 1169 119 HIS N N 121.95 0.20 1 1170 120 TYR H H 10.04 0.02 1 1171 120 TYR HA H 4.48 0.02 1 1172 120 TYR HB2 H 3.48 0.02 2 1173 120 TYR HB3 H 2.75 0.02 2 1174 120 TYR HD1 H 7.19 0.02 1 1175 120 TYR HD2 H 7.19 0.02 1 1176 120 TYR HE1 H 6.72 0.02 1 1177 120 TYR HE2 H 6.72 0.02 1 1178 120 TYR C C 174.54 0.20 1 1179 120 TYR CA C 58.18 0.20 1 1180 120 TYR CB C 39.32 0.20 1 1181 120 TYR N N 125.99 0.20 1 1182 121 HIS H H 8.22 0.02 1 1183 121 HIS HA H 5.14 0.02 1 1184 121 HIS HB2 H 3.26 0.02 2 1185 121 HIS HB3 H 3.17 0.02 2 1186 121 HIS HD2 H 6.82 0.02 1 1187 121 HIS HE1 H 7.52 0.02 1 1188 121 HIS C C 175.50 0.20 1 1189 121 HIS CA C 55.55 0.20 1 1190 121 HIS CB C 30.50 0.20 1 1191 121 HIS N N 123.60 0.20 1 1192 122 THR H H 8.79 0.02 1 1193 122 THR HA H 4.88 0.02 1 1194 122 THR HB H 4.52 0.02 1 1195 122 THR HG1 H 5.85 0.02 1 1196 122 THR HG2 H 1.32 0.02 1 1197 122 THR C C 174.34 0.20 1 1198 122 THR CA C 61.68 0.20 1 1199 122 THR CB C 70.66 0.20 1 1200 122 THR CG2 C 22.41 0.20 1 1201 122 THR N N 116.10 0.20 1 1202 123 LYS H H 8.31 0.02 1 1203 123 LYS HA H 4.55 0.02 1 1204 123 LYS HB2 H 1.81 0.02 2 1205 123 LYS HB3 H 1.51 0.02 2 1206 123 LYS C C 176.14 0.20 1 1207 123 LYS CA C 55.99 0.20 1 1208 123 LYS CB C 33.00 0.20 1 1209 123 LYS N N 120.62 0.20 1 1210 124 GLY H H 8.33 0.02 1 1211 124 GLY HA2 H 3.98 0.02 2 1212 124 GLY HA3 H 3.84 0.02 2 1213 124 GLY CA C 45.31 0.20 1 1214 124 GLY N N 109.41 0.20 1 1215 125 ASN H H 8.55 0.02 1 1216 125 ASN HA H 4.70 0.02 1 1217 125 ASN HB2 H 2.93 0.02 2 1218 125 ASN HB3 H 2.72 0.02 2 1219 125 ASN HD21 H 7.51 0.02 2 1220 125 ASN HD22 H 6.80 0.02 2 1221 125 ASN C C 174.42 0.20 1 1222 125 ASN CA C 53.29 0.20 1 1223 125 ASN CB C 37.77 0.20 1 1224 125 ASN N N 118.31 0.20 1 1225 125 ASN ND2 N 112.06 0.20 1 1226 126 VAL H H 7.59 0.02 1 1227 126 VAL HA H 4.32 0.02 1 1228 126 VAL HB H 2.09 0.02 1 1229 126 VAL HG1 H 0.94 0.02 1 1230 126 VAL HG2 H 0.94 0.02 1 1231 126 VAL C C 174.57 0.20 1 1232 126 VAL CA C 60.94 0.20 1 1233 126 VAL CB C 34.36 0.20 1 1234 126 VAL CG1 C 19.94 0.20 2 1235 126 VAL CG2 C 21.42 0.20 2 1236 126 VAL N N 117.91 0.20 1 1237 127 GLU H H 8.24 0.02 1 1238 127 GLU HA H 4.12 0.02 1 1239 127 GLU HB2 H 1.85 0.02 2 1240 127 GLU HB3 H 1.79 0.02 2 1241 127 GLU HG2 H 2.10 0.02 1 1242 127 GLU HG3 H 2.10 0.02 1 1243 127 GLU C C 175.54 0.20 1 1244 127 GLU CA C 55.59 0.20 1 1245 127 GLU CB C 30.76 0.20 1 1246 127 GLU CG C 36.08 0.20 1 1247 127 GLU N N 122.99 0.20 1 1248 128 ILE H H 7.24 0.02 1 1249 128 ILE HA H 3.97 0.02 1 1250 128 ILE HB H 1.30 0.02 1 1251 128 ILE HG12 H 1.02 0.02 2 1252 128 ILE HG13 H 0.92 0.02 2 1253 128 ILE HG2 H 0.33 0.02 1 1254 128 ILE HD1 H 0.51 0.02 1 1255 128 ILE C C 175.25 0.20 1 1256 128 ILE CA C 59.12 0.20 1 1257 128 ILE CB C 37.54 0.20 1 1258 128 ILE CG1 C 27.30 0.20 1 1259 128 ILE CG2 C 17.13 0.20 1 1260 128 ILE CD1 C 12.31 0.20 1 1261 128 ILE N N 123.18 0.20 1 1262 129 LYS H H 8.67 0.02 1 1263 129 LYS HA H 4.25 0.02 1 1264 129 LYS HB2 H 1.80 0.02 2 1265 129 LYS HB3 H 1.43 0.02 2 1266 129 LYS HG2 H 1.54 0.02 1 1267 129 LYS HG3 H 1.54 0.02 1 1268 129 LYS C C 177.26 0.20 1 1269 129 LYS CA C 55.55 0.20 1 1270 129 LYS CB C 32.79 0.20 1 1271 129 LYS CG C 25.00 0.20 1 1272 129 LYS N N 126.95 0.20 1 1273 130 GLU H H 8.79 0.02 1 1274 130 GLU HA H 3.69 0.02 1 1275 130 GLU HB2 H 2.02 0.02 2 1276 130 GLU HB3 H 1.92 0.02 2 1277 130 GLU HG2 H 2.21 0.02 1 1278 130 GLU HG3 H 2.21 0.02 1 1279 130 GLU C C 178.22 0.20 1 1280 130 GLU CA C 59.60 0.20 1 1281 130 GLU CB C 29.29 0.20 1 1282 130 GLU CG C 36.24 0.20 1 1283 130 GLU N N 124.95 0.20 1 1284 131 GLU H H 9.16 0.02 1 1285 131 GLU HA H 3.93 0.02 1 1286 131 GLU HB2 H 1.89 0.02 1 1287 131 GLU HB3 H 1.89 0.02 1 1288 131 GLU HG2 H 2.08 0.02 1 1289 131 GLU HG3 H 2.08 0.02 1 1290 131 GLU C C 178.33 0.20 1 1291 131 GLU CA C 59.44 0.20 1 1292 131 GLU CB C 28.88 0.20 1 1293 131 GLU CG C 35.94 0.20 1 1294 131 GLU N N 116.89 0.20 1 1295 132 HIS H H 7.43 0.02 1 1296 132 HIS HA H 4.40 0.02 1 1297 132 HIS HB2 H 3.16 0.02 1 1298 132 HIS HB3 H 3.16 0.02 1 1299 132 HIS HD2 H 6.93 0.02 1 1300 132 HIS HE1 H 7.64 0.02 1 1301 132 HIS C C 178.05 0.20 1 1302 132 HIS CA C 58.61 0.20 1 1303 132 HIS CB C 31.36 0.20 1 1304 132 HIS N N 119.25 0.20 1 1305 133 VAL H H 7.15 0.02 1 1306 133 VAL HA H 3.63 0.02 1 1307 133 VAL HB H 1.78 0.02 1 1308 133 VAL HG1 H 0.16 0.02 2 1309 133 VAL HG2 H 0.30 0.02 2 1310 133 VAL C C 178.71 0.20 1 1311 133 VAL CA C 64.86 0.20 1 1312 133 VAL CB C 31.63 0.20 1 1313 133 VAL CG1 C 20.53 0.20 2 1314 133 VAL CG2 C 20.45 0.20 2 1315 133 VAL N N 119.51 0.20 1 1316 134 LYS H H 8.14 0.02 1 1317 134 LYS HA H 3.87 0.02 1 1318 134 LYS HB2 H 1.80 0.02 1 1319 134 LYS HB3 H 1.80 0.02 1 1320 134 LYS HG2 H 1.40 0.02 1 1321 134 LYS HG3 H 1.40 0.02 1 1322 134 LYS HD2 H 1.64 0.02 1 1323 134 LYS HD3 H 1.64 0.02 1 1324 134 LYS HE2 H 2.93 0.02 1 1325 134 LYS HE3 H 2.93 0.02 1 1326 134 LYS C C 178.27 0.20 1 1327 134 LYS CA C 59.71 0.20 1 1328 134 LYS CB C 32.49 0.20 1 1329 134 LYS CG C 24.99 0.20 1 1330 134 LYS CD C 29.10 0.20 1 1331 134 LYS CE C 41.86 0.20 1 1332 134 LYS N N 120.61 0.20 1 1333 135 ALA H H 7.91 0.02 1 1334 135 ALA HA H 4.19 0.02 1 1335 135 ALA HB H 1.46 0.02 1 1336 135 ALA C C 180.55 0.20 1 1337 135 ALA CA C 54.97 0.20 1 1338 135 ALA CB C 18.04 0.20 1 1339 135 ALA N N 121.03 0.20 1 1340 136 GLY H H 7.92 0.02 1 1341 136 GLY HA2 H 3.99 0.02 2 1342 136 GLY HA3 H 3.84 0.02 2 1343 136 GLY C C 176.56 0.20 1 1344 136 GLY CA C 47.08 0.20 1 1345 136 GLY N N 105.62 0.20 1 1346 137 LYS H H 7.92 0.02 1 1347 137 LYS HA H 4.28 0.02 1 1348 137 LYS HB2 H 2.00 0.02 1 1349 137 LYS HB3 H 2.00 0.02 1 1350 137 LYS HG2 H 1.62 0.02 2 1351 137 LYS HG3 H 1.52 0.02 2 1352 137 LYS C C 178.60 0.20 1 1353 137 LYS CA C 59.61 0.20 1 1354 137 LYS CB C 32.60 0.20 1 1355 137 LYS CG C 25.10 0.20 1 1356 137 LYS N N 123.64 0.20 1 1357 138 GLU H H 8.23 0.02 1 1358 138 GLU HA H 4.06 0.02 1 1359 138 GLU HB2 H 2.06 0.02 1 1360 138 GLU HB3 H 2.06 0.02 1 1361 138 GLU HG2 H 2.35 0.02 2 1362 138 GLU HG3 H 2.24 0.02 2 1363 138 GLU C C 178.62 0.20 1 1364 138 GLU CA C 59.18 0.20 1 1365 138 GLU CB C 29.42 0.20 1 1366 138 GLU CG C 36.27 0.20 1 1367 138 GLU N N 120.19 0.20 1 1368 139 LYS H H 7.99 0.02 1 1369 139 LYS HA H 4.00 0.02 1 1370 139 LYS HB2 H 1.81 0.02 1 1371 139 LYS HB3 H 1.81 0.02 1 1372 139 LYS HG2 H 1.53 0.02 2 1373 139 LYS HG3 H 1.40 0.02 2 1374 139 LYS C C 179.12 0.20 1 1375 139 LYS CA C 59.41 0.20 1 1376 139 LYS CB C 32.34 0.20 1 1377 139 LYS CG C 25.80 0.20 1 1378 139 LYS N N 118.98 0.20 1 1379 140 ALA H H 7.69 0.02 1 1380 140 ALA HA H 3.96 0.02 1 1381 140 ALA HB H 1.42 0.02 1 1382 140 ALA C C 179.01 0.20 1 1383 140 ALA CA C 54.89 0.20 1 1384 140 ALA CB C 18.23 0.20 1 1385 140 ALA N N 121.52 0.20 1 1386 141 SER H H 8.28 0.02 1 1387 141 SER HA H 3.78 0.02 1 1388 141 SER HB2 H 3.90 0.02 1 1389 141 SER HB3 H 3.90 0.02 1 1390 141 SER C C 176.92 0.20 1 1391 141 SER CA C 61.24 0.20 1 1392 141 SER CB C 62.81 0.20 1 1393 141 SER N N 112.99 0.20 1 1394 142 ASN H H 8.21 0.02 1 1395 142 ASN HA H 4.39 0.02 1 1396 142 ASN HB2 H 2.88 0.02 2 1397 142 ASN HB3 H 2.71 0.02 2 1398 142 ASN HD21 H 7.58 0.02 2 1399 142 ASN HD22 H 6.95 0.02 2 1400 142 ASN C C 177.17 0.20 1 1401 142 ASN CA C 56.16 0.20 1 1402 142 ASN CB C 38.52 0.20 1 1403 142 ASN N N 118.68 0.20 1 1404 142 ASN ND2 N 112.47 0.20 1 1405 143 LEU H H 7.68 0.02 1 1406 143 LEU HA H 4.01 0.02 1 1407 143 LEU HB2 H 1.63 0.02 2 1408 143 LEU HB3 H 1.53 0.02 2 1409 143 LEU HG H 1.42 0.02 1 1410 143 LEU HD1 H 0.74 0.02 2 1411 143 LEU HD2 H 0.80 0.02 2 1412 143 LEU C C 178.36 0.20 1 1413 143 LEU CA C 58.04 0.20 1 1414 143 LEU CB C 41.02 0.20 1 1415 143 LEU CG C 26.98 0.20 1 1416 143 LEU CD1 C 24.94 0.20 2 1417 143 LEU CD2 C 23.70 0.20 2 1418 143 LEU N N 120.69 0.20 1 1419 144 PHE H H 8.00 0.02 1 1420 144 PHE HA H 3.93 0.02 1 1421 144 PHE HB2 H 2.93 0.02 2 1422 144 PHE HB3 H 2.76 0.02 2 1423 144 PHE HD1 H 6.54 0.02 1 1424 144 PHE HD2 H 6.54 0.02 1 1425 144 PHE HE1 H 6.50 0.02 1 1426 144 PHE HE2 H 6.50 0.02 1 1427 144 PHE C C 177.98 0.20 1 1428 144 PHE CA C 62.29 0.20 1 1429 144 PHE CB C 37.58 0.20 1 1430 144 PHE N N 116.85 0.20 1 1431 145 LYS H H 8.10 0.02 1 1432 145 LYS HA H 4.06 0.02 1 1433 145 LYS HB2 H 1.98 0.02 1 1434 145 LYS HB3 H 1.98 0.02 1 1435 145 LYS C C 179.16 0.20 1 1436 145 LYS CA C 59.31 0.20 1 1437 145 LYS CB C 31.79 0.20 1 1438 145 LYS CG C 24.96 0.20 1 1439 145 LYS N N 119.67 0.20 1 1440 146 LEU H H 7.97 0.02 1 1441 146 LEU HA H 4.11 0.02 1 1442 146 LEU HB2 H 1.99 0.02 2 1443 146 LEU HB3 H 1.43 0.02 2 1444 146 LEU HG H 1.86 0.02 1 1445 146 LEU HD1 H 0.88 0.02 1 1446 146 LEU HD2 H 0.88 0.02 1 1447 146 LEU C C 180.24 0.20 1 1448 146 LEU CA C 58.17 0.20 1 1449 146 LEU CB C 42.32 0.20 1 1450 146 LEU CG C 26.68 0.20 1 1451 146 LEU CD1 C 25.49 0.20 2 1452 146 LEU CD2 C 23.46 0.20 2 1453 146 LEU N N 120.91 0.20 1 1454 147 ILE H H 8.18 0.02 1 1455 147 ILE HA H 3.51 0.02 1 1456 147 ILE HB H 1.85 0.02 1 1457 147 ILE HG12 H 1.72 0.02 2 1458 147 ILE HG13 H 0.82 0.02 2 1459 147 ILE HG2 H 0.71 0.02 1 1460 147 ILE HD1 H 0.64 0.02 1 1461 147 ILE C C 176.93 0.20 1 1462 147 ILE CA C 65.48 0.20 1 1463 147 ILE CB C 37.76 0.20 1 1464 147 ILE CG1 C 29.52 0.20 1 1465 147 ILE CG2 C 17.39 0.20 1 1466 147 ILE CD1 C 13.51 0.20 1 1467 147 ILE N N 120.59 0.20 1 1468 148 GLU H H 8.69 0.02 1 1469 148 GLU HA H 3.69 0.02 1 1470 148 GLU HB2 H 2.08 0.02 1 1471 148 GLU HB3 H 2.08 0.02 1 1472 148 GLU HG2 H 2.12 0.02 1 1473 148 GLU HG3 H 2.12 0.02 1 1474 148 GLU C C 177.88 0.20 1 1475 148 GLU CA C 60.45 0.20 1 1476 148 GLU CB C 30.16 0.20 1 1477 148 GLU CG C 37.14 0.20 1 1478 148 GLU N N 121.46 0.20 1 1479 149 THR H H 8.42 0.02 1 1480 149 THR HA H 3.82 0.02 1 1481 149 THR HB H 4.32 0.02 1 1482 149 THR HG2 H 1.29 0.02 1 1483 149 THR C C 176.93 0.20 1 1484 149 THR CA C 67.07 0.20 1 1485 149 THR CB C 68.79 0.20 1 1486 149 THR CG2 C 21.70 0.20 1 1487 149 THR N N 114.88 0.20 1 1488 150 TYR H H 7.96 0.02 1 1489 150 TYR HA H 4.31 0.02 1 1490 150 TYR HB2 H 3.15 0.02 1 1491 150 TYR HB3 H 3.15 0.02 1 1492 150 TYR HD1 H 6.90 0.02 1 1493 150 TYR HD2 H 6.90 0.02 1 1494 150 TYR HE1 H 6.35 0.02 1 1495 150 TYR HE2 H 6.35 0.02 1 1496 150 TYR C C 178.58 0.20 1 1497 150 TYR CA C 62.37 0.20 1 1498 150 TYR CB C 38.41 0.20 1 1499 150 TYR N N 123.22 0.20 1 1500 151 LEU H H 8.81 0.02 1 1501 151 LEU HA H 3.96 0.02 1 1502 151 LEU HB2 H 1.95 0.02 2 1503 151 LEU HB3 H 1.35 0.02 2 1504 151 LEU HG H 2.10 0.02 1 1505 151 LEU HD1 H 0.76 0.02 2 1506 151 LEU HD2 H 0.98 0.02 2 1507 151 LEU C C 180.06 0.20 1 1508 151 LEU CA C 57.84 0.20 1 1509 151 LEU CB C 41.05 0.20 1 1510 151 LEU CG C 26.94 0.20 1 1511 151 LEU CD1 C 27.61 0.20 2 1512 151 LEU CD2 C 22.95 0.20 2 1513 151 LEU N N 120.02 0.20 1 1514 152 LYS H H 8.55 0.02 1 1515 152 LYS HA H 4.03 0.02 1 1516 152 LYS HB2 H 1.99 0.02 2 1517 152 LYS HB3 H 1.82 0.02 2 1518 152 LYS HG2 H 1.40 0.02 1 1519 152 LYS HG3 H 1.40 0.02 1 1520 152 LYS C C 178.22 0.20 1 1521 152 LYS CA C 59.33 0.20 1 1522 152 LYS CB C 32.15 0.20 1 1523 152 LYS CG C 25.45 0.20 1 1524 152 LYS CD C 29.56 0.20 1 1525 152 LYS N N 119.52 0.20 1 1526 153 GLY H H 7.51 0.02 1 1527 153 GLY HA2 H 4.01 0.02 2 1528 153 GLY HA3 H 3.60 0.02 2 1529 153 GLY C C 172.77 0.20 1 1530 153 GLY CA C 44.92 0.20 1 1531 153 GLY N N 103.36 0.20 1 1532 154 HIS H H 7.18 0.02 1 1533 154 HIS HA H 4.81 0.02 1 1534 154 HIS HB2 H 2.89 0.02 2 1535 154 HIS HB3 H 2.44 0.02 2 1536 154 HIS HD2 H 6.78 0.02 1 1537 154 HIS HE1 H 7.85 0.02 1 1538 154 HIS CA C 54.10 0.20 1 1539 154 HIS CB C 27.98 0.20 1 1540 154 HIS N N 117.19 0.20 1 1541 155 PRO HA H 4.35 0.02 1 1542 155 PRO HB2 H 2.31 0.02 2 1543 155 PRO HB3 H 1.94 0.02 2 1544 155 PRO HG2 H 1.90 0.02 1 1545 155 PRO HG3 H 1.90 0.02 1 1546 155 PRO HD2 H 3.56 0.02 2 1547 155 PRO HD3 H 3.25 0.02 2 1548 155 PRO C C 175.93 0.20 1 1549 155 PRO CA C 64.70 0.20 1 1550 155 PRO CB C 32.11 0.20 1 1551 155 PRO CG C 26.87 0.20 1 1552 155 PRO CD C 50.41 0.20 1 1553 156 ASP H H 8.51 0.02 1 1554 156 ASP HA H 4.53 0.02 1 1555 156 ASP HB2 H 2.64 0.02 2 1556 156 ASP HB3 H 2.56 0.02 2 1557 156 ASP C C 176.15 0.20 1 1558 156 ASP CA C 53.96 0.20 1 1559 156 ASP CB C 40.61 0.20 1 1560 156 ASP N N 114.13 0.20 1 1561 157 ALA H H 7.72 0.02 1 1562 157 ALA HA H 4.15 0.02 1 1563 157 ALA HB H 1.39 0.02 1 1564 157 ALA C C 177.50 0.20 1 1565 157 ALA CA C 52.48 0.20 1 1566 157 ALA CB C 19.79 0.20 1 1567 157 ALA N N 123.88 0.20 1 1568 158 TYR H H 8.67 0.02 1 1569 158 TYR HA H 4.06 0.02 1 1570 158 TYR HB2 H 3.30 0.02 2 1571 158 TYR HB3 H 3.02 0.02 2 1572 158 TYR HD1 H 6.89 0.02 1 1573 158 TYR HD2 H 6.89 0.02 1 1574 158 TYR HE1 H 6.75 0.02 1 1575 158 TYR HE2 H 6.75 0.02 1 1576 158 TYR C C 173.24 0.20 1 1577 158 TYR CA C 60.08 0.20 1 1578 158 TYR CB C 35.16 0.20 1 1579 158 TYR N N 117.49 0.20 1 1580 159 ASN H H 7.61 0.02 1 1581 159 ASN HA H 4.60 0.02 1 1582 159 ASN HB2 H 2.77 0.02 2 1583 159 ASN HB3 H 2.50 0.02 2 1584 159 ASN HD21 H 7.20 0.02 2 1585 159 ASN HD22 H 6.80 0.02 2 1586 159 ASN CA C 54.35 0.20 1 1587 159 ASN CB C 40.66 0.20 1 1588 159 ASN N N 121.23 0.20 1 1589 159 ASN ND2 N 112.06 0.20 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Pru a 1' loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 2 VAL H 2 VAL HA 9.6 1.0 3JHNHA 5 TYR H 5 TYR HA 9.5 1.0 3JHNHA 6 GLU H 6 GLU HA 9.1 1.0 3JHNHA 7 SER H 7 SER HA 8.6 1.0 3JHNHA 8 GLU H 8 GLU HA 8.1 1.0 3JHNHA 9 PHE H 9 PHE HA 9.0 1.0 3JHNHA 10 THR H 10 THR HA 8.9 1.0 3JHNHA 11 SER H 11 SER HA 9.4 1.0 3JHNHA 12 GLU H 12 GLU HA 6.8 1.0 3JHNHA 13 ILE H 13 ILE HA 6.6 1.0 3JHNHA 17 ARG H 17 ARG HA 6.3 1.0 3JHNHA 18 LEU H 18 LEU HA 4.4 1.0 3JHNHA 19 PHE H 19 PHE HA 4.0 1.0 3JHNHA 20 LYS H 20 LYS HA 4.2 1.0 3JHNHA 21 ALA H 21 ALA HA 5.9 1.0 3JHNHA 22 PHE H 22 PHE HA 6.2 1.0 3JHNHA 23 VAL H 23 VAL HA 10.2 1.0 3JHNHA 24 LEU H 24 LEU HA 4.8 1.0 3JHNHA 27 ASP H 27 ASP HA 4.2 1.0 3JHNHA 28 ASN H 28 ASN HA 6.7 1.0 3JHNHA 33 ILE H 33 ILE HA 5.7 1.0 3JHNHA 36 GLN H 36 GLN HA 6.1 1.0 3JHNHA 37 ALA H 37 ALA HA 9.1 1.0 3JHNHA 40 HIS H 40 HIS HA 7.0 1.0 3JHNHA 41 SER H 41 SER HA 9.1 1.0 3JHNHA 42 GLU H 42 GLU HA 9.5 1.0 3JHNHA 43 ILE H 43 ILE HA 7.3 1.0 3JHNHA 44 LEU H 44 LEU HA 9.2 1.0 3JHNHA 45 GLU H 45 GLU HA 7.4 1.0 3JHNHA 47 ASP H 47 ASP HA 9.5 1.0 3JHNHA 52 THR H 52 THR HA 4.4 1.0 3JHNHA 53 ILE H 53 ILE HA 9.4 1.0 3JHNHA 54 LYS H 54 LYS HA 9.2 1.0 3JHNHA 55 LYS H 55 LYS HA 8.4 1.0 3JHNHA 56 ILE H 56 ILE HA 9.6 1.0 3JHNHA 58 PHE H 58 PHE HA 7.6 1.0 3JHNHA 60 GLU H 60 GLU HA 6.8 1.0 3JHNHA 64 TYR H 64 TYR HA 7.3 1.0 3JHNHA 66 TYR H 66 TYR HA 7.4 1.0 3JHNHA 67 VAL H 67 VAL HA 8.3 1.0 3JHNHA 68 LYS H 68 LYS HA 9.4 1.0 3JHNHA 69 HIS H 69 HIS HA 9.2 1.0 3JHNHA 70 LYS H 70 LYS HA 9.4 1.0 3JHNHA 71 ILE H 71 ILE HA 5.8 1.0 3JHNHA 72 ASP H 72 ASP HA 9.6 1.0 3JHNHA 73 SER H 73 SER HA 7.1 1.0 3JHNHA 76 LYS H 76 LYS HA 5.8 1.0 3JHNHA 78 ASN H 78 ASN HA 9.8 1.0 3JHNHA 79 TYR H 79 TYR HA 7.0 1.0 3JHNHA 80 SER H 80 SER HA 9.1 1.0 3JHNHA 81 TYR H 81 TYR HA 8.1 1.0 3JHNHA 84 THR H 84 THR HA 9.8 1.0 3JHNHA 85 LEU H 85 LEU HA 7.3 1.0 3JHNHA 87 GLU H 87 GLU HA 6.4 1.0 3JHNHA 89 ASP H 89 ASP HA 3.8 1.0 3JHNHA 91 LEU H 91 LEU HA 6.4 1.0 3JHNHA 94 THR H 94 THR HA 10.1 1.0 3JHNHA 95 LEU H 95 LEU HA 8.2 1.0 3JHNHA 96 GLU H 96 GLU HA 8.2 1.0 3JHNHA 97 LYS H 97 LYS HA 4.7 1.0 3JHNHA 98 ILE H 98 ILE HA 9.5 1.0 3JHNHA 99 SER H 99 SER HA 8.9 1.0 3JHNHA 100 TYR H 100 TYR HA 8.7 1.0 3JHNHA 101 GLU H 101 GLU HA 9.4 1.0 3JHNHA 103 LYS H 103 LYS HA 8.8 1.0 3JHNHA 104 LEU H 104 LEU HA 9.4 1.0 3JHNHA 105 VAL H 105 VAL HA 9.5 1.0 3JHNHA 107 SER H 107 SER HA 8.1 1.0 3JHNHA 112 SER H 112 SER HA 8.9 1.0 3JHNHA 113 ILE H 113 ILE HA 9.1 1.0 3JHNHA 115 LYS H 115 LYS HA 9.0 1.0 3JHNHA 116 SER H 116 SER HA 9.3 1.0 3JHNHA 117 THR H 117 THR HA 9.8 1.0 3JHNHA 118 SER H 118 SER HA 9.6 1.0 3JHNHA 119 HIS H 119 HIS HA 8.4 1.0 3JHNHA 122 THR H 122 THR HA 7.6 1.0 3JHNHA 123 LYS H 123 LYS HA 7.4 1.0 3JHNHA 127 GLU H 127 GLU HA 6.7 1.0 3JHNHA 129 LYS H 129 LYS HA 7.4 1.0 3JHNHA 132 HIS H 132 HIS HA 6.8 1.0 3JHNHA 133 VAL H 133 VAL HA 7.6 1.0 3JHNHA 137 LYS H 137 LYS HA 4.6 1.0 3JHNHA 139 LYS H 139 LYS HA 4.8 1.0 3JHNHA 141 SER H 141 SER HA 4.0 1.0 3JHNHA 142 ASN H 142 ASN HA 4.3 1.0 3JHNHA 144 PHE H 144 PHE HA 4.3 1.0 3JHNHA 145 LYS H 145 LYS HA 4.2 1.0 3JHNHA 148 GLU H 148 GLU HA 3.6 1.0 3JHNHA 149 THR H 149 THR HA 3.8 1.0 3JHNHA 150 TYR H 150 TYR HA 4.4 1.0 3JHNHA 151 LEU H 151 LEU HA 4.7 1.0 3JHNHA 152 LYS H 152 LYS HA 4.4 1.0 3JHNHA 154 HIS H 154 HIS HA 10.2 1.0 3JHNHA 156 ASP H 156 ASP HA 8.4 1.0 3JHNHA 157 ALA H 157 ALA HA 6.3 1.0 3JHNHA 158 TYR H 158 TYR HA 6.8 1.0 3JHNHA 159 ASN H 159 ASN HA 9.3 1.0 stop_ save_ save_heteronuclear_NOE_600 _Saveframe_category heteronuclear_NOE loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Pru a 1' _Heteronuclear_NOE_value_type "relative intensities" loop_ _Heteronuclear_NOE_ID _Residue_seq_code _Residue_label _Atom_one_name _Atom_two_name _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 2 VAL N H 0.662 0.058 2 3 PHE N H 0.754 0.031 3 4 THR N H 0.759 0.056 4 5 TYR N H 0.782 0.026 5 6 GLU N H 0.687 0.041 6 7 SER N H 0.691 0.024 7 8 GLU N H 0.414 0.017 8 9 PHE N H 0.715 0.051 9 10 THR N H 0.682 0.024 10 11 SER N H 0.709 0.024 11 12 GLU N H 0.662 0.024 12 13 ILE N H 0.735 0.025 13 17 ARG N H 0.730 0.024 14 18 LEU N H 0.768 0.029 15 19 PHE N H 0.812 0.028 16 20 LYS N H 0.786 0.027 17 21 ALA N H 0.776 0.027 18 22 PHE N H 0.797 0.054 19 23 VAL N H 0.763 0.025 20 24 LEU N H 0.755 0.025 21 25 ASP N H 0.781 0.029 22 26 ALA N H 0.822 0.040 23 27 ASP N H 0.784 0.028 24 28 ASN N H 0.772 0.030 25 30 VAL N H 0.711 0.025 26 32 LYS N H 0.658 0.035 27 33 ILE N H 0.676 0.022 28 36 GLN N H 0.643 0.023 29 37 ALA N H 0.658 0.033 30 38 ILE N H 0.630 0.069 31 40 HIS N H 0.708 0.025 32 41 SER N H 0.686 0.024 33 42 GLU N H 0.640 0.023 34 44 LEU N H 0.803 0.028 35 45 GLU N H 0.707 0.024 36 46 GLY N H 0.699 0.026 37 47 ASP N H 0.673 0.029 38 48 GLY N H 0.738 0.032 39 49 GLY N H 0.717 0.036 40 51 GLY N H 0.687 0.023 41 52 THR N H 0.775 0.032 42 53 ILE N H 0.731 0.027 43 54 LYS N H 0.680 0.034 44 55 LYS N H 0.716 0.024 45 56 ILE N H 0.752 0.025 46 57 THR N H 0.770 0.030 47 58 PHE N H 0.781 0.029 48 59 GLY N H 0.707 0.027 49 60 GLU N H 0.489 0.018 50 61 GLY N H 0.359 0.017 51 64 TYR N H 0.501 0.018 52 65 GLY N H 0.688 0.053 53 66 TYR N H 0.725 0.045 54 67 VAL N H 0.809 0.033 55 68 LYS N H 0.750 0.026 56 69 HIS N H 0.956 0.084 57 70 LYS N H 0.661 0.022 58 71 ILE N H 0.762 0.027 59 72 ASP N H 0.774 0.029 60 73 SER N H 0.730 0.026 61 74 ILE N H 0.793 0.026 62 76 LYS N H 0.736 0.026 63 78 ASN N H 0.688 0.026 64 79 TYR N H 0.691 0.023 65 80 SER N H 0.733 0.028 66 81 TYR N H 0.764 0.027 67 82 SER N H 0.798 0.028 68 83 TYR N H 0.749 0.035 69 84 THR N H 0.660 0.025 70 85 LEU N H 0.689 0.023 71 87 GLU N H 0.757 0.036 72 88 GLY N H 0.750 0.026 73 89 ASP N H 0.710 0.034 74 91 LEU N H 0.714 0.027 75 92 GLY N H 0.657 0.024 76 94 THR N H 0.573 0.023 77 95 LEU N H 0.698 0.023 78 96 GLU N H 0.689 0.027 79 97 LYS N H 0.757 0.027 80 98 ILE N H 0.758 0.026 81 99 SER N H 0.816 0.032 82 100 TYR N H 0.807 0.042 83 101 GLU N H 0.777 0.028 84 102 THR N H 0.750 0.058 85 103 LYS N H 0.809 0.027 86 104 LEU N H 0.761 0.056 87 105 VAL N H 0.737 0.030 88 106 ALA N H 0.756 0.029 89 107 SER N H 0.701 0.025 90 110 GLY N H 0.695 0.023 91 111 GLY N H 0.659 0.022 92 112 SER N H 0.755 0.037 93 113 ILE N H 0.670 0.026 94 115 LYS N H 0.788 0.029 95 116 SER N H 0.746 0.047 96 117 THR N H 0.658 0.022 97 118 SER N H 0.773 0.027 98 119 HIS N H 0.688 0.028 99 120 TYR N H 0.878 0.049 100 121 HIS N H 0.733 0.024 101 122 THR N H 0.703 0.026 102 123 LYS N H 0.679 0.022 103 126 VAL N H 0.408 0.014 104 127 GLU N H 0.526 0.029 105 128 ILE N H 0.522 0.019 106 129 LYS N H 0.455 0.018 107 131 GLU N H 0.632 0.021 108 132 HIS N H 0.714 0.026 109 133 VAL N H 0.709 0.026 110 134 LYS N H 0.715 0.026 111 135 ALA N H 0.678 0.039 112 136 GLY N H 0.666 0.022 113 137 LYS N H 0.694 0.025 114 138 GLU N H 0.632 0.021 115 139 LYS N H 0.743 0.025 116 140 ALA N H 0.734 0.024 117 141 SER N H 0.705 0.023 118 142 ASN N H 0.699 0.033 119 143 LEU N H 0.757 0.030 120 144 PHE N H 0.818 0.070 121 145 LYS N H 0.750 0.026 122 146 LEU N H 0.773 0.039 123 148 GLU N H 0.759 0.031 124 149 THR N H 0.769 0.026 125 150 TYR N H 0.639 0.032 126 151 LEU N H 0.823 0.032 127 152 LYS N H 0.751 0.026 128 153 GLY N H 0.746 0.037 129 154 HIS N H 0.746 0.025 130 156 ASP N H 0.700 0.023 131 157 ALA N H 0.746 0.039 132 158 TYR N H 0.630 0.050 133 159 ASN N H 0.539 0.025 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; K. Schweimer, H. Sticht, J. Nerkamp, M. Boehm, M. Breitenbach, S. Vieths and P. Roesch. NMR Spectroscopy Reveals Common Structural Features of the Birch Pollen Allergen Bet v 1 and the Cherry Allergen Pru a 1 Appl. Magn. Reson. 17, 449-464 (1999). ; save_