data_6189 #Corrected using PDB structure: 1SS6A # #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 # 29 E HA 4.07 4.97 # 30 L HA 3.14 3.87 # 65 L HA 5.01 5.74 # 81 A HA 4.30 3.47 # 85 F HA 4.64 3.91 # 92 L HA 4.33 3.48 # 94 S HA 4.50 3.47 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 70 H N 126.54 116.33 # 91 K N 118.90 131.62 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 -0.01 -0.09 N/A -1.29 -0.08 # #bmr6189.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6189.str file): #HA CA CB CO N HN #N/A -0.05 -0.05 N/A -1.29 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.23 N/A +/-0.44 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.797 0.964 0.990 N/A 0.712 0.526 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.158 0.782 1.123 N/A 2.125 0.374 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SEP domain from human p47 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Soukenik M. . . 2 Leidert M. . . 3 Sievert V. . . 4 Buessow K. . . 5 Leitner D. . . 6 Labudde D. . . 7 Ball L. . . 8 Oschkinat H. . . stop_ _BMRB_accession_number 6189 _BMRB_flat_file_name bmr6189.str _Entry_type new _Submission_date 2004-04-22 _Accession_date 2004-04-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 517 '15N chemical shifts' 106 '13C chemical shifts' 311 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The SEP domain of p47 acts as a reversible competitive inhibitor of cathepsin L ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15498563 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Soukenik M. . . 2 Diehl A. . . 2 Leidert M. . . 3 Sievert V. . . 4 Bussow K. . . 5 Leitner D. . . 6 Labudde D. . . 7 Ball L. J. . 8 Lechner A. . . 9 Nagler D. K. . 8 Oschkinat H. . . stop_ _Journal_abbreviation "FEBS Lett." _Journal_volume 576 _Journal_issue 3 _Page_first 358 _Page_last 362 _Year 2004 loop_ _Keyword "NMR" "p47" "SEP" stop_ save_ ################################## # Molecular system description # ################################## save_system_NSFL1_cofactor_p47 _Saveframe_category molecular_system _Mol_system_name "NSFL1 cofactor p47" _Abbreviation_common "NSFL1 cofactor p47" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "NSFL1 cofactor p47" $NSFL1_cofactor_p47 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SS6 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_NSFL1_cofactor_p47 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "NSFL1 cofactor p47" _Name_variant . _Abbreviation_common "NSFL1 cofactor p47" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSEKRQHSSQDVHVVLKLWK SGFSLDNGELRSYQDPSNAQ FLESIRRGEVPAELRRLAHG GQVNLDMEDHRDEDFVKPKG AFKAFTGEGQKLGSTAPQVL ST ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LYS 5 ARG 6 GLN 7 HIS 8 SER 9 SER 10 GLN 11 ASP 12 VAL 13 HIS 14 VAL 15 VAL 16 LEU 17 LYS 18 LEU 19 TRP 20 LYS 21 SER 22 GLY 23 PHE 24 SER 25 LEU 26 ASP 27 ASN 28 GLY 29 GLU 30 LEU 31 ARG 32 SER 33 TYR 34 GLN 35 ASP 36 PRO 37 SER 38 ASN 39 ALA 40 GLN 41 PHE 42 LEU 43 GLU 44 SER 45 ILE 46 ARG 47 ARG 48 GLY 49 GLU 50 VAL 51 PRO 52 ALA 53 GLU 54 LEU 55 ARG 56 ARG 57 LEU 58 ALA 59 HIS 60 GLY 61 GLY 62 GLN 63 VAL 64 ASN 65 LEU 66 ASP 67 MET 68 GLU 69 ASP 70 HIS 71 ARG 72 ASP 73 GLU 74 ASP 75 PHE 76 VAL 77 LYS 78 PRO 79 LYS 80 GLY 81 ALA 82 PHE 83 LYS 84 ALA 85 PHE 86 THR 87 GLY 88 GLU 89 GLY 90 GLN 91 LYS 92 LEU 93 GLY 94 SER 95 THR 96 ALA 97 PRO 98 GLN 99 VAL 100 LEU 101 SER 102 THR stop_ _Sequence_homology_query_date 2004-11-15 _Sequence_homology_query_revised_last_date 2004-11-15 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 EMBL CAB96827.1 "dJ776F14.1 (P47 protein) [Homo sapiens]" 27.57 370 100 100 4e-52 GenBank AAD44488.1 "p47 [Homo sapiens]" 27.57 370 100 100 4e-52 GenBank AAH02801.1 "P47 protein, isoform a [Homo sapiens]" 27.57 370 100 100 4e-52 GenBank AAP97139.1 "p47 [Homo sapiens]" 27.42 372 100 100 4e-52 REF NP_872289.1 "p47 protein isoform c [Homo sapiens]" 39.38 259 100 100 4e-52 REF NP_057227.2 "p47 protein isoform a [Homo sapiens]" 27.57 370 100 100 4e-52 REF XP_525244.1 "PREDICTED: similar to p47 proteinisoform a [Pan troglodytes]" 19.28 529 100 100 4e-52 SWISS-PROT Q9UNZ2 "NF1C_HUMAN NSFL1 cofactor p47 (p97 cofactorp47)" 27.57 370 100 100 4e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NSFL1_cofactor_p47 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NSFL1_cofactor_p47 'recombinant technology' "E. coli" Escherichia coli . . 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 $NSFL1_cofactor_p47 2 mM "[U-15N]" "phosphate buffer" 20 mM . "sodium chloride" 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NSFL1_cofactor_p47 1 mM "[U-15N; U-13C]" "phosphate buffer" 20 mM . "sodium chloride" 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NSFL1_cofactor_p47 1 mM "[U-15N; U-13C]" "phosphate buffer" 20 mM . "sodium chloride" 100 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task processing stop_ _Details Bruker save_ save_Paste/Papst _Saveframe_category software _Name Paste/Papst _Version 1.4 loop_ _Task collection stop_ _Details ; Labudde,D., Leitner,D. ; save_ save_Platon _Saveframe_category software _Name Platon _Version 2.0 _Details ; Labudde,D., Leitner,D. ; save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.1 _Task "data analysis" save_ save_Aria/CNS _Saveframe_category software _Name Aria/CNS _Version 1.2 loop_ _Task "structure solution" refinement stop_ _Details ; Nilges. M. ; 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 NOESY 3D 15N-separated NOESY 3D 13C-separated NOESY 3D 13C-separated NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . n/a temperature 300 . K 'ionic strength' 120 . mM 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.10132905 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.25144952 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "NSFL1 cofactor p47" 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 CA C 43.36 0.1 1 2 1 GLY HA2 H 3.89 0.04 1 3 2 SER CA C 58.27 0.1 1 4 2 SER CB C 63.67 0.1 1 5 2 SER HA H 4.45 0.04 1 6 2 SER HB2 H 3.84 0.04 1 7 2 SER H H 8.70 0.04 1 8 2 SER N N 114.77 0.1 1 9 3 GLU CA C 56.77 0.1 1 10 3 GLU CB C 29.73 0.1 1 11 3 GLU CG C 35.97 0.1 1 12 3 GLU HA H 4.26 0.04 1 13 3 GLU HB2 H 2.01 0.04 1 14 3 GLU HB3 H 1.92 0.04 1 15 3 GLU HG2 H 2.17 0.04 1 16 3 GLU HG3 H 2.31 0.04 1 17 3 GLU H H 8.75 0.04 1 18 3 GLU N N 122.10 0.1 1 19 4 LYS CA C 56.10 0.1 1 20 4 LYS CB C 32.73 0.1 1 21 4 LYS CD C 28.96 0.1 1 22 4 LYS CE C 41.86 0.1 1 23 4 LYS CG C 24.74 0.1 1 24 4 LYS HA H 4.26 0.04 1 25 4 LYS HB2 H 1.77 0.04 1 26 4 LYS HB3 H 1.69 0.04 1 27 4 LYS HD2 H 1.62 0.04 1 28 4 LYS HE2 H 2.97 0.04 1 29 4 LYS HG2 H 1.39 0.04 1 30 4 LYS H H 8.38 0.04 1 31 4 LYS N N 121.56 0.1 1 32 5 ARG CA C 55.85 0.1 1 33 5 ARG CB C 30.72 0.1 1 34 5 ARG CD C 43.22 0.1 1 35 5 ARG CG C 27.00 0.1 1 36 5 ARG HA H 4.28 0.04 1 37 5 ARG HB2 H 1.75 0.04 1 38 5 ARG HB3 H 1.71 0.04 1 39 5 ARG HD2 H 3.13 0.04 1 40 5 ARG HG3 H 1.56 0.04 1 41 5 ARG H H 8.33 0.04 1 42 5 ARG N N 121.31 0.1 1 43 6 GLN CA C 55.77 0.1 1 44 6 GLN CB C 29.50 0.1 1 45 6 GLN CG C 33.79 0.1 1 46 6 GLN H H 8.44 0.04 1 47 6 GLN N N 120.60 0.1 1 48 7 HIS CA C 55.48 0.1 1 49 7 HIS CB C 29.67 0.1 1 50 7 HIS HA H 4.69 0.04 1 51 7 HIS HB2 H 3.19 0.04 1 52 7 HIS HB3 H 3.11 0.04 1 53 7 HIS H H 8.35 0.04 1 54 7 HIS N N 121.61 0.1 1 55 8 SER CA C 58.03 0.1 1 56 8 SER CB C 64.10 0.1 1 57 8 SER HA H 4.51 0.04 1 58 8 SER HB2 H 3.87 0.04 1 59 8 SER HB3 H 3.84 0.04 1 60 8 SER H H 8.44 0.04 1 61 8 SER N N 116.33 0.1 1 62 9 SER CA C 58.84 0.1 1 63 9 SER CB C 63.66 0.1 1 64 9 SER HA H 4.45 0.04 1 65 9 SER HB2 H 3.87 0.04 1 66 9 SER H H 8.53 0.04 1 67 9 SER N N 117.13 0.1 1 68 10 GLN CA C 55.55 0.1 1 69 10 GLN CB C 29.72 0.1 1 70 10 GLN CG C 33.90 0.1 1 71 10 GLN HA H 4.39 0.04 1 72 10 GLN HB2 H 2.15 0.04 1 73 10 GLN HB3 H 1.89 0.04 1 74 10 GLN HE21 H 7.59 0.04 1 75 10 GLN HE22 H 6.89 0.04 1 76 10 GLN HG2 H 2.33 0.04 1 77 10 GLN HG3 H 2.48 0.04 1 78 10 GLN H H 8.38 0.04 1 79 10 GLN N N 119.94 0.1 1 80 10 GLN NE2 N 112.24 0.1 1 81 11 ASP CA C 54.29 0.1 1 82 11 ASP CB C 41.29 0.1 1 83 11 ASP HA H 4.85 0.04 1 84 11 ASP HB2 H 2.53 0.04 1 85 11 ASP H H 7.99 0.04 1 86 11 ASP N N 120.21 0.1 1 87 12 VAL CA C 61.40 0.1 1 88 12 VAL CB C 34.38 0.1 1 89 12 VAL CG1 C 21.32 0.1 1 90 12 VAL CG2 C 21.10 0.1 1 91 12 VAL HA H 4.31 0.04 1 92 12 VAL HB H 1.93 0.04 1 93 12 VAL HG1 H 0.90 0.04 1 94 12 VAL HG2 H 0.88 0.04 1 95 12 VAL H H 8.46 0.04 1 96 12 VAL N N 119.37 0.1 1 97 13 HIS CA C 54.09 0.1 1 98 13 HIS CB C 30.05 0.1 1 99 13 HIS CD2 C 119.81 0.1 1 100 13 HIS HA H 5.51 0.04 1 101 13 HIS HB2 H 3.14 0.04 1 102 13 HIS HD2 H 7.17 0.04 1 103 13 HIS H H 8.95 0.04 1 104 13 HIS N N 125.23 0.1 1 105 14 VAL CA C 60.37 0.1 1 106 14 VAL CB C 35.72 0.1 1 107 14 VAL CG1 C 21.38 0.1 1 108 14 VAL CG2 C 21.38 0.1 1 109 14 VAL HA H 4.61 0.04 1 110 14 VAL HB H 1.74 0.04 1 111 14 VAL HG1 H 0.88 0.04 1 112 14 VAL HG2 H 0.88 0.04 1 113 14 VAL H H 8.47 0.04 1 114 14 VAL N N 125.67 0.1 1 115 15 VAL CA C 61.16 0.1 1 116 15 VAL CB C 32.74 0.1 1 117 15 VAL CG1 C 21.52 0.1 1 118 15 VAL CG2 C 21.67 0.1 1 119 15 VAL HA H 4.54 0.04 1 120 15 VAL HB H 2.03 0.04 1 121 15 VAL HG1 H 0.87 0.04 1 122 15 VAL HG2 H 0.79 0.04 1 123 15 VAL H H 9.03 0.04 1 124 15 VAL N N 125.71 0.1 1 125 16 LEU CA C 53.70 0.1 1 126 16 LEU CB C 44.01 0.1 1 127 16 LEU CD1 C 25.80 0.1 1 128 16 LEU CD2 C 26.99 0.1 1 129 16 LEU CG C 27.95 0.1 1 130 16 LEU HA H 5.04 0.04 1 131 16 LEU HB2 H 2.00 0.04 1 132 16 LEU HB3 H 1.24 0.04 1 133 16 LEU HD1 H 0.98 0.04 1 134 16 LEU HD2 H 0.86 0.04 1 135 16 LEU HG H 1.54 0.04 1 136 16 LEU H H 9.07 0.04 1 137 16 LEU N N 129.99 0.1 1 138 17 LYS CA C 55.26 0.1 1 139 17 LYS CB C 33.58 0.1 1 140 17 LYS CD C 30.59 0.1 1 141 17 LYS CG C 26.73 0.1 1 142 17 LYS HA H 4.90 0.04 1 143 17 LYS HB2 H 2.28 0.04 1 144 17 LYS HB3 H 0.86 0.04 1 145 17 LYS HD2 H 1.80 0.04 1 146 17 LYS HD3 H 1.64 0.04 1 147 17 LYS HE2 H 2.90 0.04 1 148 17 LYS HG2 H 1.41 0.04 1 149 17 LYS HG3 H 1.15 0.04 1 150 17 LYS H H 9.61 0.04 1 151 17 LYS N N 126.28 0.1 1 152 18 LEU CA C 53.89 0.1 1 153 18 LEU CB C 42.50 0.1 1 154 18 LEU CD1 C 25.60 0.1 1 155 18 LEU CD2 C 23.23 0.1 1 156 18 LEU CG C 26.79 0.1 1 157 18 LEU HA H 4.68 0.04 1 158 18 LEU HB2 H 1.86 0.04 1 159 18 LEU HB3 H 1.59 0.04 1 160 18 LEU HD1 H 0.94 0.04 1 161 18 LEU HD2 H 0.85 0.04 1 162 18 LEU HG H 1.80 0.04 1 163 18 LEU H H 8.02 0.04 1 164 18 LEU N N 121.19 0.1 1 165 19 TRP CA C 55.28 0.1 1 166 19 TRP CB C 30.78 0.1 1 167 19 TRP CD1 C 127.70 0.1 1 168 19 TRP CE3 C 122.15 0.1 1 169 19 TRP CH2 C 123.70 0.1 1 170 19 TRP CZ2 C 113.97 0.1 1 171 19 TRP CZ3 C 122.16 0.1 1 172 19 TRP HA H 5.26 0.04 1 173 19 TRP HB2 H 3.86 0.04 1 174 19 TRP HB3 H 3.16 0.04 1 175 19 TRP HD1 H 6.72 0.04 1 176 19 TRP HE1 H 10.37 0.04 1 177 19 TRP HE3 H 7.70 0.04 1 178 19 TRP HH2 H 6.77 0.04 1 179 19 TRP H H 8.78 0.04 1 180 19 TRP HZ2 H 7.16 0.04 1 181 19 TRP HZ3 H 6.88 0.04 1 182 19 TRP N N 120.53 0.1 1 183 19 TRP NE1 N 129.76 0.1 1 184 20 LYS CA C 61.12 0.1 1 185 20 LYS CB C 32.74 0.1 1 186 20 LYS CD C 29.41 0.1 1 187 20 LYS CG C 24.89 0.1 1 188 20 LYS HA H 4.47 0.04 1 189 20 LYS HB2 H 1.86 0.04 1 190 20 LYS HB3 H 1.79 0.04 1 191 20 LYS HD2 H 1.60 0.04 1 192 20 LYS HE2 H 2.90 0.04 1 193 20 LYS HG2 H 1.54 0.04 1 194 20 LYS H H 8.85 0.04 1 195 20 LYS N N 120.60 0.1 1 196 21 SER CA C 57.76 0.1 1 197 21 SER CB C 64.29 0.1 1 198 21 SER HA H 4.92 0.04 1 199 21 SER HB2 H 4.08 0.04 1 200 21 SER HB3 H 3.86 0.04 1 201 21 SER H H 8.21 0.04 1 202 21 SER N N 106.50 0.1 1 203 22 GLY CA C 44.70 0.1 1 204 22 GLY HA2 H 3.62 0.04 1 205 22 GLY HA3 H 2.21 0.04 1 206 22 GLY H H 7.16 0.04 1 207 22 GLY N N 112.70 0.1 1 208 23 PHE CA C 54.21 0.1 1 209 23 PHE CB C 43.23 0.1 1 210 23 PHE CD1 C 132.13 0.1 1 211 23 PHE CE1 C 130.45 0.1 1 212 23 PHE HA H 6.23 0.04 1 213 23 PHE HB2 H 3.35 0.04 1 214 23 PHE HB3 H 3.00 0.04 1 215 23 PHE HD2 H 6.79 0.04 3 216 23 PHE HE2 H 6.48 0.04 3 217 23 PHE H H 8.58 0.04 1 218 23 PHE N N 113.88 0.1 1 219 24 SER CA C 56.96 0.1 1 220 24 SER CB C 67.47 0.1 1 221 24 SER HA H 4.73 0.04 1 222 24 SER HB2 H 3.69 0.04 1 223 24 SER HB3 H 3.38 0.04 1 224 24 SER H H 9.97 0.04 1 225 24 SER N N 113.65 0.1 1 226 25 LEU CA C 52.44 0.1 1 227 25 LEU CB C 43.01 0.1 1 228 25 LEU CD1 C 25.83 0.1 1 229 25 LEU CD2 C 25.05 0.1 1 230 25 LEU CG C 27.68 0.1 1 231 25 LEU HA H 5.43 0.04 1 232 25 LEU HB2 H 1.72 0.04 1 233 25 LEU HB3 H 1.30 0.04 1 234 25 LEU HD1 H 1.00 0.04 1 235 25 LEU HD2 H 1.00 0.04 1 236 25 LEU HG H 1.65 0.04 1 237 25 LEU H H 9.27 0.04 1 238 25 LEU N N 119.59 0.1 1 239 26 ASP CA C 56.94 0.1 1 240 26 ASP CB C 39.83 0.1 1 241 26 ASP HA H 4.22 0.04 1 242 26 ASP HB2 H 2.77 0.04 1 243 26 ASP H H 10.08 0.04 1 244 26 ASP N N 123.69 0.1 1 245 27 ASN CA C 53.00 0.1 1 246 27 ASN CB C 37.69 0.1 1 247 27 ASN HA H 5.05 0.04 1 248 27 ASN HB2 H 3.00 0.04 1 249 27 ASN HB3 H 2.78 0.04 1 250 27 ASN HD21 H 7.60 0.04 1 251 27 ASN HD22 H 7.00 0.04 1 252 27 ASN H H 8.52 0.04 1 253 27 ASN N N 121.88 0.1 1 254 27 ASN ND2 N 113.36 0.1 1 255 28 GLY CA C 44.57 0.1 1 256 28 GLY HA2 H 4.25 0.04 1 257 28 GLY HA3 H 4.08 0.04 1 258 28 GLY H H 8.67 0.04 1 259 28 GLY N N 105.94 0.1 1 260 29 GLU CA C 55.40 0.1 1 261 29 GLU CB C 30.30 0.1 1 262 29 GLU CG C 35.76 0.1 1 263 29 GLU HA H 4.07 0.04 1 264 29 GLU HB2 H 1.92 0.04 1 265 29 GLU HB3 H 1.72 0.04 1 266 29 GLU HG2 H 2.19 0.04 1 267 29 GLU HG3 H 2.13 0.04 1 268 29 GLU H H 8.21 0.04 1 269 29 GLU N N 114.59 0.1 1 270 30 LEU CA C 55.20 0.1 1 271 30 LEU CB C 41.11 0.1 1 272 30 LEU CD1 C 24.83 0.1 1 273 30 LEU CD2 C 22.48 0.1 1 274 30 LEU CG C 26.27 0.1 1 275 30 LEU HA H 3.14 0.04 1 276 30 LEU HB2 H 0.96 0.04 1 277 30 LEU HB3 H -0.43 0.04 1 278 30 LEU HD1 H 0.34 0.04 1 279 30 LEU HD2 H 0.07 0.04 1 280 30 LEU HG H 0.72 0.04 1 281 30 LEU H H 7.28 0.04 1 282 30 LEU N N 119.40 0.1 1 283 31 ARG CA C 54.05 0.1 1 284 31 ARG CB C 28.95 0.1 1 285 31 ARG CD C 43.24 0.1 1 286 31 ARG CG C 25.14 0.1 1 287 31 ARG HA H 3.97 0.04 1 288 31 ARG HB2 H 0.72 0.04 1 289 31 ARG HB3 H -0.14 0.04 1 290 31 ARG HD2 H 2.89 0.04 1 291 31 ARG HD3 H 2.33 0.04 1 292 31 ARG HG2 H 1.27 0.04 1 293 31 ARG HG3 H 1.12 0.04 1 294 31 ARG H H 9.00 0.04 1 295 31 ARG N N 127.43 0.1 1 296 32 SER CA C 58.43 0.1 1 297 32 SER CB C 63.67 0.1 1 298 32 SER HA H 4.21 0.04 1 299 32 SER HB2 H 3.97 0.04 1 300 32 SER HB3 H 3.68 0.04 1 301 32 SER H H 8.23 0.04 1 302 32 SER N N 114.95 0.1 1 303 33 TYR CA C 60.12 0.1 1 304 33 TYR CB C 38.24 0.1 1 305 33 TYR CD1 C 132.03 0.1 1 306 33 TYR CE1 C 119.65 0.1 1 307 33 TYR HA H 4.58 0.04 1 308 33 TYR HB2 H 3.36 0.04 1 309 33 TYR HB3 H 2.88 0.04 1 310 33 TYR HD2 H 7.23 0.04 3 311 33 TYR HE2 H 6.93 0.04 3 312 33 TYR H H 8.16 0.04 1 313 33 TYR N N 123.82 0.1 1 314 34 GLN CA C 55.92 0.1 1 315 34 GLN CB C 29.01 0.1 1 316 34 GLN CG C 34.04 0.1 1 317 34 GLN HA H 4.29 0.04 1 318 34 GLN HB2 H 2.26 0.04 1 319 34 GLN HB3 H 1.92 0.04 1 320 34 GLN HG2 H 2.44 0.04 1 321 34 GLN H H 8.18 0.04 1 322 34 GLN N N 112.65 0.1 1 323 35 ASP CA C 51.45 0.1 1 324 35 ASP CB C 42.17 0.1 1 325 35 ASP HA H 4.91 0.04 1 326 35 ASP HB2 H 2.92 0.04 1 327 35 ASP HB3 H 2.62 0.04 1 328 35 ASP H H 6.91 0.04 1 329 35 ASP N N 120.03 0.1 1 330 36 PRO CA C 65.14 0.1 1 331 36 PRO CB C 32.15 0.1 1 332 36 PRO CD C 51.62 0.1 1 333 36 PRO CG C 27.29 0.1 1 334 36 PRO HA H 4.41 0.04 1 335 36 PRO HB2 H 2.45 0.04 1 336 36 PRO HB3 H 2.08 0.04 1 337 36 PRO HD2 H 4.17 0.04 1 338 36 PRO HD3 H 3.97 0.04 1 339 36 PRO HG2 H 2.11 0.04 1 340 37 SER CA C 61.35 0.1 1 341 37 SER CB C 62.44 0.1 1 342 37 SER HA H 4.36 0.04 1 343 37 SER HB2 H 3.90 0.04 1 344 37 SER H H 8.69 0.04 1 345 37 SER N N 113.84 0.1 1 346 38 ASN CA C 54.06 0.1 1 347 38 ASN CB C 39.05 0.1 1 348 38 ASN HA H 5.10 0.04 1 349 38 ASN HB2 H 3.11 0.04 1 350 38 ASN HB3 H 3.07 0.04 1 351 38 ASN HD21 H 8.24 0.04 1 352 38 ASN HD22 H 7.39 0.04 1 353 38 ASN H H 8.21 0.04 1 354 38 ASN N N 118.48 0.1 1 355 38 ASN ND2 N 118.16 0.1 1 356 39 ALA CA C 56.10 0.1 1 357 39 ALA CB C 18.41 0.1 1 358 39 ALA HA H 4.19 0.04 1 359 39 ALA HB H 1.60 0.04 1 360 39 ALA H H 8.03 0.04 1 361 39 ALA N N 122.43 0.1 1 362 40 GLN CA C 59.19 0.1 1 363 40 GLN CB C 27.99 0.1 1 364 40 GLN CG C 34.40 0.1 1 365 40 GLN HA H 4.09 0.04 1 366 40 GLN HB2 H 2.21 0.04 1 367 40 GLN HE21 H 7.54 0.04 1 368 40 GLN HE22 H 6.89 0.04 1 369 40 GLN HG2 H 2.54 0.04 1 370 40 GLN HG3 H 2.47 0.04 1 371 40 GLN H H 8.43 0.04 1 372 40 GLN N N 116.95 0.1 1 373 40 GLN NE2 N 112.50 0.1 1 374 41 PHE CA C 61.36 0.1 1 375 41 PHE CB C 39.25 0.1 1 376 41 PHE CD1 C 132.83 0.1 1 377 41 PHE CE1 C 128.92 0.1 1 378 41 PHE HA H 3.96 0.04 1 379 41 PHE HB2 H 3.51 0.04 1 380 41 PHE HB3 H 3.30 0.04 1 381 41 PHE HD2 H 6.95 0.04 3 382 41 PHE HE2 H 6.48 0.04 3 383 41 PHE H H 8.36 0.04 1 384 41 PHE N N 121.72 0.1 1 385 42 LEU CA C 57.39 0.1 1 386 42 LEU CB C 41.41 0.1 1 387 42 LEU CD1 C 26.08 0.1 1 388 42 LEU CD2 C 22.39 0.1 1 389 42 LEU HA H 3.87 0.04 1 390 42 LEU HB2 H 1.55 0.04 1 391 42 LEU HB3 H 1.82 0.04 1 392 42 LEU HD1 H 1.09 0.04 1 393 42 LEU HD2 H 0.70 0.04 1 394 42 LEU HG H 1.74 0.04 1 395 42 LEU H H 8.06 0.04 1 396 42 LEU N N 116.14 0.1 1 397 43 GLU CA C 59.03 0.1 1 398 43 GLU CB C 28.79 0.1 1 399 43 GLU CG C 35.68 0.1 1 400 43 GLU HA H 4.06 0.04 1 401 43 GLU HB2 H 2.10 0.04 1 402 43 GLU HB3 H 2.02 0.04 1 403 43 GLU HG2 H 2.27 0.04 1 404 43 GLU H H 8.38 0.04 1 405 43 GLU N N 119.81 0.1 1 406 44 SER CA C 63.21 0.1 1 407 44 SER CB C 62.33 0.1 1 408 44 SER HA H 3.98 0.04 1 409 44 SER HB2 H 3.85 0.04 1 410 44 SER HB3 H 3.55 0.04 1 411 44 SER H H 7.94 0.04 1 412 44 SER N N 114.18 0.1 1 413 45 ILE CA C 62.96 0.1 1 414 45 ILE CB C 36.14 0.1 1 415 45 ILE CD1 C 11.69 0.1 1 416 45 ILE CG1 C 27.53 0.1 1 417 45 ILE CG2 C 17.36 0.1 1 418 45 ILE HA H 3.81 0.04 1 419 45 ILE HB H 1.99 0.04 1 420 45 ILE HD1 H 0.44 0.04 1 421 45 ILE HG12 H 1.29 0.04 1 422 45 ILE HG13 H 1.15 0.04 1 423 45 ILE HG2 H 0.71 0.04 1 424 45 ILE H H 7.50 0.04 1 425 45 ILE N N 118.37 0.1 1 426 46 ARG CA C 59.43 0.1 1 427 46 ARG CB C 29.92 0.1 1 428 46 ARG CD C 43.27 0.1 1 429 46 ARG CG C 27.77 0.1 1 430 46 ARG HA H 3.96 0.04 1 431 46 ARG HB2 H 1.90 0.04 1 432 46 ARG HD2 H 3.10 0.04 1 433 46 ARG HG2 H 1.72 0.04 1 434 46 ARG HG3 H 1.56 0.04 1 435 46 ARG H H 8.22 0.04 1 436 46 ARG N N 121.03 0.1 1 437 47 ARG CA C 56.14 0.1 1 438 47 ARG CB C 30.97 0.1 1 439 47 ARG CD C 43.55 0.1 1 440 47 ARG HA H 4.32 0.04 1 441 47 ARG HB2 H 1.92 0.04 1 442 47 ARG HB3 H 1.85 0.04 1 443 47 ARG HD2 H 3.12 0.04 1 444 47 ARG HG2 H 1.74 0.04 1 445 47 ARG HG3 H 1.66 0.04 1 446 47 ARG H H 7.54 0.04 1 447 47 ARG N N 114.93 0.1 1 448 48 GLY CA C 45.83 0.1 1 449 48 GLY HA2 H 4.03 0.04 1 450 48 GLY HA3 H 3.77 0.04 1 451 48 GLY H H 7.97 0.04 1 452 48 GLY N N 107.55 0.1 1 453 49 GLU CA C 53.69 0.1 1 454 49 GLU CB C 31.97 0.1 1 455 49 GLU CG C 35.78 0.1 1 456 49 GLU HA H 4.44 0.04 1 457 49 GLU HB2 H 1.74 0.04 1 458 49 GLU HG2 H 2.12 0.04 1 459 49 GLU HG3 H 2.01 0.04 1 460 49 GLU H H 7.95 0.04 1 461 49 GLU N N 118.33 0.1 1 462 50 VAL CA C 60.42 0.1 1 463 50 VAL CB C 32.37 0.1 1 464 50 VAL HA H 3.90 0.04 1 465 50 VAL HB H 1.85 0.04 1 466 50 VAL HG1 H 0.89 0.04 1 467 50 VAL HG2 H 0.81 0.04 1 468 50 VAL H H 8.45 0.04 1 469 50 VAL N N 121.10 0.1 1 470 51 PRO CA C 62.61 0.1 1 471 51 PRO CB C 33.95 0.1 1 472 51 PRO CD C 51.03 0.1 1 473 51 PRO CG C 26.94 0.1 1 474 51 PRO HA H 4.19 0.04 1 475 51 PRO HB2 H 2.27 0.04 1 476 51 PRO HB3 H 1.44 0.04 1 477 51 PRO HD2 H 3.05 0.04 1 478 51 PRO HD3 H 3.86 0.04 1 479 51 PRO HG2 H 1.30 0.04 1 480 51 PRO HG3 H 0.56 0.04 1 481 52 ALA CA C 55.80 0.1 1 482 52 ALA CB C 17.99 0.1 1 483 52 ALA HA H 3.88 0.04 1 484 52 ALA HB H 1.44 0.04 1 485 52 ALA H H 9.00 0.04 1 486 52 ALA N N 127.52 0.1 1 487 53 GLU CA C 59.18 0.1 1 488 53 GLU CB C 30.33 0.1 1 489 53 GLU CG C 36.33 0.1 1 490 53 GLU HA H 4.05 0.04 1 491 53 GLU HB2 H 2.32 0.04 1 492 53 GLU HB3 H 1.97 0.04 1 493 53 GLU HG2 H 2.29 0.04 1 494 53 GLU H H 9.29 0.04 1 495 53 GLU N N 114.51 0.1 1 496 54 LEU CA C 55.75 0.1 1 497 54 LEU CB C 41.38 0.1 1 498 54 LEU CD1 C 26.62 0.1 1 499 54 LEU CD2 C 23.06 0.1 1 500 54 LEU CG C 27.70 0.1 1 501 54 LEU HA H 4.35 0.04 1 502 54 LEU HB2 H 1.76 0.04 1 503 54 LEU HB3 H 1.39 0.04 1 504 54 LEU HD1 H 0.92 0.04 1 505 54 LEU HD2 H 0.99 0.04 1 506 54 LEU HG H 1.68 0.04 1 507 54 LEU H H 7.31 0.04 1 508 54 LEU N N 113.91 0.1 1 509 55 ARG CA C 59.28 0.1 1 510 55 ARG CB C 29.49 0.1 1 511 55 ARG CD C 43.05 0.1 1 512 55 ARG CG C 27.66 0.1 1 513 55 ARG HA H 3.82 0.04 1 514 55 ARG HB2 H 1.85 0.04 1 515 55 ARG HD2 H 3.18 0.04 1 516 55 ARG HD3 H 3.12 0.04 1 517 55 ARG HG2 H 1.66 0.04 1 518 55 ARG HG3 H 1.52 0.04 1 519 55 ARG H H 7.63 0.04 1 520 55 ARG N N 117.56 0.1 1 521 56 ARG CA C 58.63 0.1 1 522 56 ARG CB C 29.92 0.1 1 523 56 ARG CD C 43.45 0.1 1 524 56 ARG CG C 27.40 0.1 1 525 56 ARG HA H 4.07 0.04 1 526 56 ARG HB2 H 1.83 0.04 1 527 56 ARG HD2 H 3.18 0.04 1 528 56 ARG HG2 H 1.65 0.04 1 529 56 ARG HG3 H 1.59 0.04 1 530 56 ARG H H 7.91 0.04 1 531 56 ARG N N 115.66 0.1 1 532 57 LEU CA C 56.27 0.1 1 533 57 LEU CB C 42.03 0.1 1 534 57 LEU CD1 C 25.23 0.1 1 535 57 LEU CD2 C 23.03 0.1 1 536 57 LEU CG C 26.64 0.1 1 537 57 LEU HA H 4.08 0.04 1 538 57 LEU HB2 H 1.84 0.04 1 539 57 LEU HB3 H 1.63 0.04 1 540 57 LEU HD1 H 0.93 0.04 1 541 57 LEU HD2 H 0.88 0.04 1 542 57 LEU HG H 1.79 0.04 1 543 57 LEU H H 7.36 0.04 1 544 57 LEU N N 118.11 0.1 1 545 58 ALA CA C 51.89 0.1 1 546 58 ALA CB C 19.36 0.1 1 547 58 ALA HA H 4.23 0.04 1 548 58 ALA HB H 1.21 0.04 1 549 58 ALA H H 7.23 0.04 1 550 58 ALA N N 117.10 0.1 1 551 59 HIS CA C 55.95 0.1 1 552 59 HIS CB C 27.42 0.1 1 553 59 HIS CD2 C 119.94 0.1 1 554 59 HIS HA H 4.42 0.04 1 555 59 HIS HB2 H 3.29 0.04 1 556 59 HIS HB3 H 3.21 0.04 1 557 59 HIS HD2 H 7.19 0.04 1 558 59 HIS H H 8.07 0.04 1 559 59 HIS N N 115.95 0.1 1 560 60 GLY CA C 45.06 0.1 1 561 60 GLY HA2 H 4.27 0.04 1 562 60 GLY HA3 H 3.61 0.04 1 563 60 GLY H H 8.54 0.04 1 564 60 GLY N N 105.99 0.1 1 565 61 GLY CA C 44.04 0.1 1 566 61 GLY HA2 H 4.27 0.04 1 567 61 GLY HA3 H 3.71 0.04 1 568 61 GLY H H 7.62 0.04 1 569 61 GLY N N 107.03 0.1 1 570 62 GLN CA C 54.94 0.1 1 571 62 GLN CB C 30.20 0.1 1 572 62 GLN CG C 33.68 0.1 1 573 62 GLN HA H 4.32 0.04 1 574 62 GLN HB2 H 1.92 0.04 1 575 62 GLN HB3 H 1.83 0.04 1 576 62 GLN HE21 H 7.59 0.04 1 577 62 GLN HE22 H 6.78 0.04 1 578 62 GLN HG2 H 2.24 0.04 1 579 62 GLN H H 8.52 0.04 1 580 62 GLN N N 118.25 0.1 1 581 62 GLN NE2 N 112.90 0.1 1 582 63 VAL CA C 61.24 0.1 1 583 63 VAL CB C 33.27 0.1 1 584 63 VAL CG1 C 21.57 0.1 1 585 63 VAL CG2 C 21.44 0.1 1 586 63 VAL HA H 4.34 0.04 1 587 63 VAL HB H 1.82 0.04 1 588 63 VAL HG1 H 0.69 0.04 1 589 63 VAL HG2 H 0.68 0.04 1 590 63 VAL H H 8.28 0.04 1 591 63 VAL N N 120.69 0.1 1 592 64 ASN CA C 52.16 0.1 1 593 64 ASN CB C 39.38 0.1 1 594 64 ASN HA H 4.79 0.04 1 595 64 ASN HB2 H 2.54 0.04 1 596 64 ASN HB3 H 2.38 0.04 1 597 64 ASN HD21 H 7.18 0.04 1 598 64 ASN HD22 H 6.90 0.04 1 599 64 ASN H H 8.81 0.04 1 600 64 ASN N N 125.60 0.1 1 601 64 ASN ND2 N 112.43 0.1 1 602 65 LEU CA C 53.77 0.1 1 603 65 LEU CB C 44.48 0.1 1 604 65 LEU CD1 C 26.11 0.1 1 605 65 LEU CD2 C 25.50 0.1 1 606 65 LEU CG C 27.20 0.1 1 607 65 LEU HA H 5.01 0.04 1 608 65 LEU HB2 H 1.69 0.04 1 609 65 LEU HB3 H 1.10 0.04 1 610 65 LEU HD1 H 0.71 0.04 1 611 65 LEU HD2 H 0.75 0.04 1 612 65 LEU HG H 1.37 0.04 1 613 65 LEU H H 8.49 0.04 1 614 65 LEU N N 125.49 0.1 1 615 66 ASP CA C 53.03 0.1 1 616 66 ASP CB C 43.75 0.1 1 617 66 ASP HA H 5.02 0.04 1 618 66 ASP HB2 H 2.78 0.04 1 619 66 ASP HB3 H 2.49 0.04 1 620 66 ASP H H 8.83 0.04 1 621 66 ASP N N 126.19 0.1 1 622 67 MET CA C 54.53 0.1 1 623 67 MET CB C 35.09 0.1 1 624 67 MET CE C 17.06 0.1 1 625 67 MET CG C 32.26 0.1 1 626 67 MET HA H 5.42 0.04 1 627 67 MET HB2 H 1.88 0.04 1 628 67 MET HE H 1.95 0.04 1 629 67 MET HG2 H 2.42 0.04 1 630 67 MET HG3 H 2.31 0.04 1 631 67 MET H H 8.71 0.04 1 632 67 MET N N 119.45 0.1 1 633 68 GLU CA C 54.57 0.1 1 634 68 GLU CB C 33.50 0.1 1 635 68 GLU CG C 35.51 0.1 1 636 68 GLU HA H 4.42 0.04 1 637 68 GLU HB2 H 1.70 0.04 1 638 68 GLU HB3 H 1.60 0.04 1 639 68 GLU HG2 H 2.05 0.04 1 640 68 GLU H H 9.18 0.04 1 641 68 GLU N N 122.73 0.1 1 642 69 ASP CA C 54.29 0.1 1 643 69 ASP CB C 40.75 0.1 1 644 69 ASP HA H 4.40 0.04 1 645 69 ASP HB2 H 2.92 0.04 1 646 69 ASP HB3 H 2.36 0.04 1 647 69 ASP H H 8.76 0.04 1 648 69 ASP N N 124.16 0.1 1 649 70 HIS CA C 54.07 0.1 1 650 70 HIS CB C 28.98 0.1 1 651 70 HIS CD2 C 117.80 0.1 1 652 70 HIS CE1 C 135.74 0.1 1 653 70 HIS HA H 4.83 0.04 1 654 70 HIS HB2 H 3.33 0.04 1 655 70 HIS HB3 H 1.88 0.04 1 656 70 HIS HD2 H 5.88 0.04 1 657 70 HIS HE1 H 8.45 0.04 1 658 70 HIS H H 8.66 0.04 1 659 70 HIS N N 126.54 0.1 1 660 71 ARG CA C 60.53 0.1 1 661 71 ARG CB C 30.02 0.1 1 662 71 ARG CD C 43.41 0.1 1 663 71 ARG CG C 28.57 0.1 1 664 71 ARG HA H 3.58 0.04 1 665 71 ARG HB2 H 1.89 0.04 1 666 71 ARG HD2 H 3.14 0.04 1 667 71 ARG HG2 H 1.70 0.04 1 668 71 ARG HG3 H 1.60 0.04 1 669 71 ARG H H 7.96 0.04 1 670 71 ARG N N 115.18 0.1 1 671 72 ASP CA C 53.66 0.1 1 672 72 ASP CB C 40.68 0.1 1 673 72 ASP HA H 4.81 0.04 1 674 72 ASP HB2 H 2.72 0.04 1 675 72 ASP HB3 H 2.68 0.04 1 676 72 ASP H H 8.51 0.04 1 677 72 ASP N N 114.47 0.1 1 678 73 GLU CA C 55.23 0.1 1 679 73 GLU CB C 33.39 0.1 1 680 73 GLU CG C 35.97 0.1 1 681 73 GLU HA H 4.73 0.04 1 682 73 GLU HB2 H 2.54 0.04 1 683 73 GLU HB3 H 2.43 0.04 1 684 73 GLU HG2 H 2.31 0.04 1 685 73 GLU H H 8.71 0.04 1 686 73 GLU N N 119.92 0.1 1 687 74 ASP CA C 54.12 0.1 1 688 74 ASP CB C 41.89 0.1 1 689 74 ASP HA H 4.88 0.04 1 690 74 ASP HB2 H 2.61 0.04 1 691 74 ASP HB3 H 2.40 0.04 1 692 74 ASP H H 8.52 0.04 1 693 74 ASP N N 120.21 0.1 1 694 75 PHE CA C 58.81 0.1 1 695 75 PHE CB C 40.00 0.1 1 696 75 PHE CD1 C 131.46 0.1 1 697 75 PHE CE1 C 130.73 0.1 1 698 75 PHE HA H 2.50 0.04 1 699 75 PHE HB2 H 2.27 0.04 1 700 75 PHE HB3 H 2.09 0.04 1 701 75 PHE HD2 H 5.80 0.04 3 702 75 PHE HE2 H 7.00 0.04 3 703 75 PHE H H 8.02 0.04 1 704 75 PHE N N 119.62 0.1 1 705 76 VAL CA C 60.49 0.1 1 706 76 VAL CB C 33.44 0.1 1 707 76 VAL CG1 C 20.66 0.1 1 708 76 VAL CG2 C 20.61 0.1 1 709 76 VAL HA H 3.57 0.04 1 710 76 VAL HB H 1.54 0.04 1 711 76 VAL HG1 H 0.73 0.04 1 712 76 VAL HG2 H 0.65 0.04 1 713 76 VAL H H 5.65 0.04 1 714 76 VAL N N 124.71 0.1 1 715 77 LYS CA C 54.18 0.1 1 716 77 LYS CB C 32.34 0.1 1 717 77 LYS HA H 3.97 0.04 1 718 77 LYS HB2 H 1.60 0.04 1 719 77 LYS HB3 H 1.53 0.04 1 720 77 LYS HD2 H 2.31 0.04 1 721 77 LYS HE2 H 2.94 0.04 1 722 77 LYS HE3 H 2.87 0.04 1 723 77 LYS HG2 H 1.36 0.04 1 724 77 LYS H H 7.88 0.04 1 725 77 LYS N N 125.05 0.1 1 726 78 PRO CA C 62.77 0.1 1 727 78 PRO CB C 32.19 0.1 1 728 78 PRO CD C 50.86 0.1 1 729 78 PRO CG C 27.39 0.1 1 730 78 PRO HA H 4.27 0.04 1 731 78 PRO HB2 H 2.22 0.04 1 732 78 PRO HB3 H 1.81 0.04 1 733 78 PRO HD2 H 3.73 0.04 1 734 78 PRO HD3 H 3.50 0.04 1 735 78 PRO HG2 H 1.92 0.04 1 736 79 LYS CA C 56.43 0.1 1 737 79 LYS CB C 33.00 0.1 1 738 79 LYS CD C 28.94 0.1 1 739 79 LYS CE C 42.01 0.1 1 740 79 LYS CG C 24.68 0.1 1 741 79 LYS HA H 4.20 0.04 1 742 79 LYS HB2 H 1.74 0.04 1 743 79 LYS HD2 H 1.63 0.04 1 744 79 LYS HE2 H 2.92 0.04 1 745 79 LYS HG2 H 1.40 0.04 1 746 79 LYS H H 8.40 0.04 1 747 79 LYS N N 120.79 0.1 1 748 80 GLY CA C 44.90 0.1 1 749 80 GLY HA2 H 3.86 0.04 1 750 80 GLY HA3 H 3.84 0.04 1 751 80 GLY H H 8.31 0.04 1 752 80 GLY N N 108.47 0.1 1 753 81 ALA CA C 52.17 0.1 1 754 81 ALA CB C 19.24 0.1 1 755 81 ALA HA H 4.29 0.04 1 756 81 ALA HB H 1.31 0.04 1 757 81 ALA H H 8.08 0.04 1 758 81 ALA N N 122.42 0.1 1 759 82 PHE CA C 57.62 0.1 1 760 82 PHE CB C 39.57 0.1 1 761 82 PHE HA H 4.71 0.04 1 762 82 PHE HB2 H 3.04 0.04 1 763 82 PHE H H 8.25 0.04 1 764 82 PHE N N 118.48 0.1 1 765 83 LYS CA C 55.68 0.1 1 766 83 LYS CB C 33.19 0.1 1 767 83 LYS CD C 29.01 0.1 1 768 83 LYS CE C 41.89 0.1 1 769 83 LYS CG C 24.51 0.1 1 770 83 LYS HA H 4.17 0.04 1 771 83 LYS HB2 H 1.64 0.04 1 772 83 LYS HB3 H 1.56 0.04 1 773 83 LYS HE2 H 2.91 0.04 1 774 83 LYS HG2 H 1.26 0.04 1 775 83 LYS H H 8.08 0.04 1 776 83 LYS N N 122.94 0.1 1 777 84 ALA CA C 52.16 0.1 1 778 84 ALA CB C 19.20 0.1 1 779 84 ALA HA H 4.24 0.04 1 780 84 ALA HB H 1.24 0.04 1 781 84 ALA H H 8.13 0.04 1 782 84 ALA N N 124.20 0.1 1 783 85 PHE CA C 57.71 0.1 1 784 85 PHE CB C 39.48 0.1 1 785 85 PHE HA H 4.64 0.04 1 786 85 PHE HB2 H 3.06 0.04 1 787 85 PHE H H 8.16 0.04 1 788 85 PHE N N 118.69 0.1 1 789 86 THR CA C 61.42 0.1 1 790 86 THR CB C 69.87 0.1 1 791 86 THR CG2 C 21.22 0.1 1 792 86 THR HA H 4.28 0.04 1 793 86 THR HB H 4.18 0.04 1 794 86 THR HG2 H 1.13 0.04 1 795 86 THR H H 8.10 0.04 1 796 86 THR N N 114.31 0.1 1 797 87 GLY CA C 45.19 0.1 1 798 87 GLY HA2 H 3.90 0.04 1 799 87 GLY HA3 H 3.86 0.04 1 800 87 GLY H H 7.77 0.04 1 801 87 GLY N N 109.12 0.1 1 802 88 GLU CA C 56.67 0.1 1 803 88 GLU CB C 30.16 0.1 1 804 88 GLU CG C 36.02 0.1 1 805 88 GLU HA H 4.25 0.04 1 806 88 GLU HB2 H 2.02 0.04 1 807 88 GLU HB3 H 1.90 0.04 1 808 88 GLU HG2 H 2.23 0.04 1 809 88 GLU H H 8.29 0.04 1 810 88 GLU N N 119.44 0.1 1 811 89 GLY CA C 45.24 0.1 1 812 89 GLY HA2 H 3.89 0.04 1 813 89 GLY H H 8.51 0.04 1 814 89 GLY N N 108.76 0.1 1 815 90 GLN CA C 55.75 0.1 1 816 90 GLN CB C 29.42 0.1 1 817 90 GLN CG C 33.63 0.1 1 818 90 GLN HA H 4.25 0.04 1 819 90 GLN HB2 H 2.00 0.04 1 820 90 GLN HB3 H 1.90 0.04 1 821 90 GLN HE21 H 7.49 0.04 1 822 90 GLN HE22 H 6.83 0.04 1 823 90 GLN HG2 H 2.29 0.04 1 824 90 GLN H H 8.14 0.04 1 825 90 GLN N N 118.52 0.1 1 826 90 GLN NE2 N 112.25 0.1 1 827 91 LYS CA C 56.12 0.1 1 828 91 LYS CB C 32.69 0.1 1 829 91 LYS CD C 28.92 0.1 1 830 91 LYS CE C 41.86 0.1 1 831 91 LYS CG C 24.69 0.1 1 832 91 LYS HA H 4.27 0.04 1 833 91 LYS HB2 H 1.78 0.04 1 834 91 LYS HB3 H 1.72 0.04 1 835 91 LYS HD2 H 1.64 0.04 1 836 91 LYS HE2 H 2.93 0.04 1 837 91 LYS HG2 H 1.37 0.04 1 838 91 LYS H H 8.57 0.04 1 839 91 LYS N N 118.90 0.1 1 840 92 LEU CA C 55.20 0.1 1 841 92 LEU CB C 42.26 0.1 1 842 92 LEU CD1 C 24.87 0.1 1 843 92 LEU CD2 C 23.46 0.1 1 844 92 LEU CG C 26.79 0.1 1 845 92 LEU HA H 4.32 0.04 1 846 92 LEU HB2 H 1.61 0.04 1 847 92 LEU HB3 H 1.56 0.04 1 848 92 LEU HD1 H 0.88 0.04 1 849 92 LEU HD2 H 0.83 0.04 1 850 92 LEU HG H 1.59 0.04 1 851 92 LEU H H 8.30 0.04 1 852 92 LEU N N 122.58 0.1 1 853 93 GLY CA C 45.16 0.1 1 854 93 GLY HA2 H 3.94 0.04 1 855 93 GLY H H 8.44 0.04 1 856 93 GLY N N 108.78 0.1 1 857 94 SER CA C 58.20 0.1 1 858 94 SER CB C 63.90 0.1 1 859 94 SER HA H 4.50 0.04 1 860 94 SER HB2 H 3.84 0.04 1 861 94 SER H H 8.18 0.04 1 862 94 SER N N 114.12 0.1 1 863 95 THR CA C 61.42 0.1 1 864 95 THR CB C 69.67 0.1 1 865 95 THR CG2 C 21.51 0.1 1 866 95 THR HA H 4.32 0.04 1 867 95 THR HB H 4.19 0.04 1 868 95 THR HG2 H 1.17 0.04 1 869 95 THR H H 8.20 0.04 1 870 95 THR N N 114.51 0.1 1 871 96 ALA CA C 50.50 0.1 1 872 96 ALA CB C 18.12 0.1 1 873 96 ALA HA H 4.56 0.04 1 874 96 ALA HB H 1.33 0.04 1 875 96 ALA H H 8.24 0.04 1 876 96 ALA N N 126.65 0.1 1 877 97 PRO CA C 62.93 0.1 1 878 97 PRO CB C 31.98 0.1 1 879 97 PRO CD C 50.45 0.1 1 880 97 PRO CG C 27.37 0.1 1 881 97 PRO HA H 4.37 0.04 1 882 97 PRO HB2 H 2.25 0.04 1 883 97 PRO HB3 H 1.83 0.04 1 884 97 PRO HD2 H 3.78 0.04 1 885 97 PRO HD3 H 3.60 0.04 1 886 97 PRO HG2 H 1.99 0.04 1 887 98 GLN CA C 55.65 0.1 1 888 98 GLN CB C 29.51 0.1 1 889 98 GLN CG C 33.72 0.1 1 890 98 GLN HA H 4.27 0.04 1 891 98 GLN HB2 H 2.01 0.04 1 892 98 GLN HB3 H 1.93 0.04 1 893 98 GLN HE21 H 7.48 0.04 1 894 98 GLN HE22 H 6.82 0.04 1 895 98 GLN HG2 H 2.32 0.04 1 896 98 GLN H H 8.43 0.04 1 897 98 GLN N N 119.61 0.1 1 898 98 GLN NE2 N 112.22 0.1 1 899 99 VAL CA C 62.14 0.1 1 900 99 VAL CB C 32.69 0.1 1 901 99 VAL CG1 C 20.69 0.1 1 902 99 VAL CG2 C 20.66 0.1 1 903 99 VAL HA H 4.07 0.04 1 904 99 VAL HB H 2.01 0.04 1 905 99 VAL HG1 H 0.87 0.04 1 906 99 VAL HG2 H 0.87 0.04 1 907 99 VAL H H 8.21 0.04 1 908 99 VAL N N 121.06 0.1 1 909 100 LEU CA C 54.80 0.1 1 910 100 LEU CB C 42.45 0.1 1 911 100 LEU CD1 C 24.88 0.1 1 912 100 LEU CD2 C 23.30 0.1 1 913 100 LEU CG C 26.96 0.1 1 914 100 LEU HA H 4.42 0.04 1 915 100 LEU HB2 H 1.64 0.04 1 916 100 LEU HB3 H 1.58 0.04 1 917 100 LEU HD1 H 0.88 0.04 1 918 100 LEU HD2 H 0.82 0.04 1 919 100 LEU HG H 1.60 0.04 1 920 100 LEU H H 8.38 0.04 1 921 100 LEU N N 125.34 0.1 1 922 101 SER CA C 58.04 0.1 1 923 101 SER CB C 63.85 0.1 1 924 101 SER HA H 4.51 0.04 1 925 101 SER HB2 H 3.85 0.04 1 926 101 SER H H 8.31 0.04 1 927 101 SER N N 116.29 0.1 1 928 102 THR CA C 63.05 0.1 1 929 102 THR CB C 70.58 0.1 1 930 102 THR HA H 4.13 0.04 1 931 102 THR HB H 4.22 0.04 1 932 102 THR HG2 H 1.12 0.04 1 933 102 THR H H 7.80 0.04 1 934 102 THR N N 119.53 0.1 1 stop_ save_