data_6058 #Corrected using PDB structure: 1RZWA # #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 # 5 Q HA 4.66 5.67 # 40 R HA 4.13 2.76 # 50 K HA 5.99 4.78 # 97 G HA 3.73 4.46 #100 E HA 4.27 5.13 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 87 P CA 57.86 64.24 # 90 T CA 64.96 59.44 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 50 K CB 39.02 33.29 # 98 P CB 34.52 28.56 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 2 T C 180.03 171.07 # 17 R C 172.23 178.40 # 19 K C 171.03 179.42 # 20 L C 172.33 179.18 # 21 A C 172.23 179.94 # 23 Q C 172.33 178.44 # 25 A C 171.73 179.38 # 26 H C 172.13 178.00 # 27 A C 172.83 179.39 # 28 A C 170.03 180.06 # 29 I C 173.33 178.67 # 30 I C 172.53 178.83 # 33 L C 171.73 179.35 # 39 L C 171.23 178.99 # 40 R C 173.73 179.02 # 42 K C 172.33 177.69 # 43 W C 171.33 177.98 # 44 L C 170.33 177.99 # 45 D C 172.83 177.90 # 58 L C 172.93 179.06 # 59 E C 170.63 178.26 # 60 E C 171.73 178.42 # 61 L C 172.33 178.66 # 62 L C 170.73 179.35 # 65 K C 173.03 178.62 # 67 K C 171.43 178.36 # 68 A C 171.23 179.28 # 69 E C 169.63 178.81 # 76 G C 179.63 172.30 # 81 A C 172.13 179.19 #102 R C 172.33 178.69 #103 K C 172.93 178.96 #104 I C 172.03 177.39 #105 D C 172.33 178.91 #106 K C 173.03 179.15 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 91 I N 129.70 117.44 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 44 L H 8.11 5.62 #100 E H 11.10 8.76 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 0.06 -0.48 0.33 0.20 -0.05 # #bmr6058.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6058.str file): #HA CA CB CO N HN #N/A -0.21 -0.21 +0.33 +0.20 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.16 +/-0.18 +/-0.32 +/-0.44 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.748 0.949 0.992 -0.816 0.757 0.414 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.152 0.853 0.906 1.319 2.237 0.332 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignments for the Hypothetical Archaeglobus fulgidis protein AF2095. Northeast Structural Genomics Consortium target GR4 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Powers Robert . . 2 Acton Tom . . 3 Huang Janet Y. . 4 Liu Jinfeng . . 5 Ma Lichung . . 6 Montelione Gaetano T. . 7 Rost Burkard . . 8 Xiao Rong . . stop_ _BMRB_accession_number 6058 _BMRB_flat_file_name bmr6058.str _Entry_type new _Submission_date 2003-12-29 _Accession_date 2004-01-02 _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 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 660 '15N chemical shifts' 111 '13C chemical shifts' 495 'coupling constants' 70 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 13C and 15N Assignments for the Archaeglobus fulgidis protein AF2095. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15452442 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Powers Robert . . 2 Acton Tom B. . 3 Chiang Yiwen . . 4 Rajan P. K. . 5 Cort John R. . 6 Kennedy Michael A. . 7 Liu Jinfeng . . 8 Ma Lichung . . 9 Rost Burkard . . 10 Montelione Gaetano T. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 30 _Journal_issue 1 _Page_first 107 _Page_last 108 _Year 2004 save_ ################################## # Molecular system description # ################################## save_system_GR4 _Saveframe_category molecular_system _Mol_system_name "Hypothetical Archaeglobus fulgidis protein AF2095" _Abbreviation_common GR4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "GR4 monomer" $GR4 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 1RZW ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_GR4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Hypothetical Archaeglobus fulgidis protein AF2095" _Name_variant . _Abbreviation_common GR4 _Mol_thiol_state 'not present' _Details "Hex His Tag (C-terminal)" ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MTLKQVIVVRDDLKLSRGKL AVQVAHAAIIGYLKSDSSLR RKWLDEGQKKVVLKVKSLEE LLGIKHKAESLGLVTGLVQD AGLTEVPPGTITAVVIGPDE ERKIDKVTGNLPLLKLEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 LYS 5 GLN 6 VAL 7 ILE 8 VAL 9 VAL 10 ARG 11 ASP 12 ASP 13 LEU 14 LYS 15 LEU 16 SER 17 ARG 18 GLY 19 LYS 20 LEU 21 ALA 22 VAL 23 GLN 24 VAL 25 ALA 26 HIS 27 ALA 28 ALA 29 ILE 30 ILE 31 GLY 32 TYR 33 LEU 34 LYS 35 SER 36 ASP 37 SER 38 SER 39 LEU 40 ARG 41 ARG 42 LYS 43 TRP 44 LEU 45 ASP 46 GLU 47 GLY 48 GLN 49 LYS 50 LYS 51 VAL 52 VAL 53 LEU 54 LYS 55 VAL 56 LYS 57 SER 58 LEU 59 GLU 60 GLU 61 LEU 62 LEU 63 GLY 64 ILE 65 LYS 66 HIS 67 LYS 68 ALA 69 GLU 70 SER 71 LEU 72 GLY 73 LEU 74 VAL 75 THR 76 GLY 77 LEU 78 VAL 79 GLN 80 ASP 81 ALA 82 GLY 83 LEU 84 THR 85 GLU 86 VAL 87 PRO 88 PRO 89 GLY 90 THR 91 ILE 92 THR 93 ALA 94 VAL 95 VAL 96 ILE 97 GLY 98 PRO 99 ASP 100 GLU 101 GLU 102 ARG 103 LYS 104 ILE 105 ASP 106 LYS 107 VAL 108 THR 109 GLY 110 ASN 111 LEU 112 PRO 113 LEU 114 LEU 115 LYS 116 LEU 117 GLU 118 HIS 119 HIS 120 HIS 121 HIS 122 HIS 123 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GR4 "Archaeoglobus fulgidus" 2234 Archaea . Archaeoglobus fulgidus 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 $GR4 'recombinant technology' . . . . . 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 $GR4 1.0 mM "[U-99% 13C; U-99% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.11.1 loop_ _Task "automated assignment" stop_ save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.5 loop_ _Task "data analysis" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task "data processing" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCA HNHA CBCACONH CBCANH N15-edited NOESY HNCO ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 313 0.5 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 . . . 1.0 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 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "GR4 monomer" 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 2 THR CA C 61.49 0.1 1 2 2 THR HA H 4.15 0.01 1 3 2 THR C C 180.03 0.1 1 4 2 THR CB C 69.09 0.1 1 5 2 THR HB H 4.20 0.01 1 6 2 THR CG2 C 21.29 0.1 1 7 2 THR HG2 H 1.33 0.01 1 8 3 LEU H H 9.39 0.01 1 9 3 LEU N N 126.70 0.1 1 10 3 LEU CA C 53.99 0.1 1 11 3 LEU HA H 4.93 0.01 1 12 3 LEU C C 174.23 0.1 1 13 3 LEU CB C 44.49 0.1 1 14 3 LEU CG C 27.09 0.1 1 15 3 LEU CD1 C 26.89 0.1 2 16 3 LEU CD2 C 23.29 0.1 2 17 3 LEU HD1 H 0.88 0.01 2 18 3 LEU HD2 H 0.69 0.01 2 19 3 LEU HG H 1.83 0.01 1 20 3 LEU HB2 H 1.04 0.01 2 21 3 LEU HB3 H 1.94 0.01 2 22 4 LYS H H 8.95 0.01 1 23 4 LYS N N 117.30 0.1 1 24 4 LYS CA C 55.29 0.1 1 25 4 LYS HA H 4.91 0.01 1 26 4 LYS C C 179.03 0.1 1 27 4 LYS CB C 36.99 0.1 1 28 4 LYS CG C 23.89 0.1 1 29 4 LYS CD C 29.79 0.1 1 30 4 LYS CE C 40.89 0.1 1 31 4 LYS HB2 H 1.72 0.01 2 32 4 LYS HB3 H 1.56 0.01 2 33 4 LYS HG2 H 1.17 0.01 2 34 4 LYS HG3 H 1.06 0.01 2 35 4 LYS HD2 H 1.57 0.01 1 36 4 LYS HD3 H 1.57 0.01 1 37 4 LYS HE2 H 2.63 0.01 1 38 4 LYS HE3 H 2.63 0.01 1 39 5 GLN H H 8.42 0.01 1 40 5 GLN N N 123.30 0.1 1 41 5 GLN CA C 54.19 0.1 1 42 5 GLN HA H 4.68 0.01 1 43 5 GLN C C 176.73 0.1 1 44 5 GLN CB C 34.89 0.1 1 45 5 GLN CG C 35.29 0.1 1 46 5 GLN NE2 N 107.00 0.1 1 47 5 GLN HE21 H 7.36 0.01 2 48 5 GLN HE22 H 5.29 0.01 2 49 5 GLN HB2 H 1.82 0.01 2 50 5 GLN HB3 H 1.73 0.01 2 51 5 GLN HG2 H 1.58 0.01 1 52 5 GLN HG3 H 1.58 0.01 1 53 6 VAL H H 8.80 0.01 1 54 6 VAL N N 126.00 0.1 1 55 6 VAL CA C 60.39 0.1 1 56 6 VAL HA H 4.92 0.01 1 57 6 VAL C C 177.23 0.1 1 58 6 VAL CB C 34.49 0.1 1 59 6 VAL HB H 1.70 0.01 1 60 6 VAL CG1 C 21.29 0.1 2 61 6 VAL CG2 C 21.99 0.1 2 62 6 VAL HG1 H 0.73 0.01 2 63 6 VAL HG2 H 0.82 0.01 2 64 7 ILE H H 8.94 0.01 1 65 7 ILE N N 128.20 0.1 1 66 7 ILE CA C 60.69 0.1 1 67 7 ILE HA H 4.79 0.01 1 68 7 ILE C C 177.23 0.1 1 69 7 ILE CB C 40.49 0.1 1 70 7 ILE HB H 1.67 0.01 1 71 7 ILE CG2 C 20.69 0.1 1 72 7 ILE HG2 H 0.73 0.01 1 73 7 ILE CG1 C 30.09 0.1 1 74 7 ILE CD1 C 14.79 0.1 1 75 7 ILE HD1 H 0.83 0.01 1 76 7 ILE HG12 H 1.32 0.01 2 77 7 ILE HG13 H 1.13 0.01 2 78 8 VAL H H 9.16 0.01 1 79 8 VAL N N 127.70 0.1 1 80 8 VAL CA C 59.89 0.1 1 81 8 VAL HA H 4.68 0.01 1 82 8 VAL C C 175.73 0.1 1 83 8 VAL CB C 32.09 0.1 1 84 8 VAL HB H 1.92 0.01 1 85 8 VAL CG1 C 20.69 0.1 2 86 8 VAL CG2 C 23.59 0.1 2 87 8 VAL HG1 H 0.68 0.01 2 88 8 VAL HG2 H 0.76 0.01 2 89 9 VAL H H 8.79 0.01 1 90 9 VAL N N 119.90 0.1 1 91 9 VAL CA C 58.79 0.1 1 92 9 VAL HA H 4.94 0.01 1 93 9 VAL C C 175.63 0.1 1 94 9 VAL CB C 34.19 0.1 1 95 9 VAL HB H 2.10 0.01 1 96 9 VAL CG1 C 18.99 0.1 2 97 9 VAL CG2 C 20.99 0.1 2 98 9 VAL HG1 H 0.78 0.01 2 99 9 VAL HG2 H 0.83 0.01 2 100 10 ARG H H 7.68 0.01 1 101 10 ARG N N 119.70 0.1 1 102 10 ARG CA C 55.29 0.1 1 103 10 ARG HA H 4.36 0.01 1 104 10 ARG C C 175.03 0.1 1 105 10 ARG CB C 32.59 0.1 1 106 10 ARG CG C 26.19 0.1 1 107 10 ARG CD C 44.19 0.1 1 108 10 ARG HB2 H 1.62 0.01 1 109 10 ARG HB3 H 1.62 0.01 1 110 10 ARG HG2 H 1.74 0.01 1 111 10 ARG HG3 H 1.74 0.01 1 112 10 ARG HD2 H 3.26 0.01 1 113 10 ARG HD3 H 3.26 0.01 1 114 11 ASP H H 9.04 0.01 1 115 11 ASP N N 122.30 0.1 1 116 11 ASP CA C 54.09 0.1 1 117 11 ASP HA H 4.89 0.01 1 118 11 ASP C C 173.83 0.1 1 119 11 ASP CB C 43.19 0.1 1 120 11 ASP HB2 H 2.55 0.01 2 121 11 ASP HB3 H 2.48 0.01 2 122 12 ASP H H 8.88 0.01 1 123 12 ASP N N 115.60 0.1 1 124 12 ASP CA C 54.49 0.1 1 125 12 ASP HA H 4.40 0.01 1 127 12 ASP CB C 38.89 0.1 1 128 12 ASP HB2 H 2.81 0.01 1 129 12 ASP HB3 H 2.81 0.01 1 130 13 LEU H H 6.80 0.01 1 133 13 LEU HA H 4.31 0.01 1 135 13 LEU HD1 H 0.76 0.01 1 136 13 LEU HD2 H 0.76 0.01 1 137 13 LEU HG H 1.14 0.01 1 138 13 LEU HB2 H 1.31 0.01 2 139 13 LEU HB3 H 1.67 0.01 2 140 16 SER CA C 57.59 0.1 1 141 16 SER HA H 4.44 0.01 1 142 16 SER C C 176.13 0.1 1 143 16 SER CB C 64.09 0.1 1 144 16 SER HB2 H 3.22 0.01 2 145 16 SER HB3 H 3.13 0.01 2 146 17 ARG H H 8.83 0.01 1 147 17 ARG N N 120.70 0.1 1 148 17 ARG CA C 60.29 0.1 1 149 17 ARG HA H 3.91 0.01 1 150 17 ARG C C 172.23 0.1 1 152 17 ARG CG C 27.19 0.1 1 153 17 ARG CD C 43.49 0.1 1 154 17 ARG HB2 H 1.84 0.01 1 155 17 ARG HB3 H 1.84 0.01 1 156 17 ARG HG2 H 1.61 0.01 1 157 17 ARG HG3 H 1.61 0.01 1 158 17 ARG HD2 H 3.23 0.01 1 159 17 ARG HD3 H 3.23 0.01 1 160 18 GLY H H 8.67 0.01 1 161 18 GLY N N 106.70 0.1 1 162 18 GLY CA C 46.79 0.1 1 163 18 GLY C C 175.43 0.1 1 164 18 GLY HA2 H 3.63 0.01 2 165 18 GLY HA3 H 4.03 0.01 2 166 19 LYS H H 7.37 0.01 1 167 19 LYS N N 121.00 0.1 1 168 19 LYS CA C 58.39 0.1 1 169 19 LYS HA H 4.10 0.01 1 170 19 LYS C C 171.03 0.1 1 171 19 LYS CB C 32.29 0.1 1 172 19 LYS CG C 25.59 0.1 1 173 19 LYS CD C 28.19 0.1 1 174 19 LYS CE C 42.19 0.1 1 175 19 LYS HB2 H 2.00 0.01 2 176 19 LYS HB3 H 1.81 0.01 2 177 19 LYS HG2 H 1.54 0.01 2 178 19 LYS HG3 H 1.48 0.01 2 179 19 LYS HD2 H 1.71 0.01 1 180 19 LYS HD3 H 1.71 0.01 1 181 19 LYS HE2 H 3.00 0.01 1 182 19 LYS HE3 H 3.00 0.01 1 183 20 LEU H H 8.81 0.01 1 184 20 LEU N N 121.70 0.1 1 185 20 LEU CA C 58.39 0.1 1 186 20 LEU HA H 3.86 0.01 1 187 20 LEU C C 172.33 0.1 1 188 20 LEU CB C 41.19 0.1 1 189 20 LEU CG C 26.89 0.1 1 190 20 LEU CD1 C 24.89 0.1 2 191 20 LEU CD2 C 23.89 0.1 2 192 20 LEU HD1 H 0.84 0.01 1 193 20 LEU HD2 H 0.84 0.01 1 194 20 LEU HG H 1.57 0.01 1 195 20 LEU HB2 H 1.84 0.01 2 196 20 LEU HB3 H 1.54 0.01 2 197 21 ALA H H 7.76 0.01 1 198 21 ALA N N 119.50 0.1 1 199 21 ALA CA C 55.29 0.1 1 200 21 ALA HA H 3.76 0.01 1 201 21 ALA C C 172.23 0.1 1 202 21 ALA CB C 17.29 0.1 1 203 21 ALA HB H 1.45 0.01 1 204 22 VAL H H 7.41 0.01 1 205 22 VAL N N 115.50 0.1 1 206 22 VAL CA C 67.29 0.1 1 207 22 VAL HA H 3.08 0.01 1 208 22 VAL C C 174.43 0.1 1 209 22 VAL CB C 30.99 0.1 1 210 22 VAL HB H 2.16 0.01 1 211 22 VAL CG1 C 22.19 0.1 2 212 22 VAL CG2 C 23.99 0.1 2 213 22 VAL HG1 H 0.57 0.01 2 214 22 VAL HG2 H 0.98 0.01 2 215 23 GLN H H 7.62 0.01 1 216 23 GLN N N 116.20 0.1 1 217 23 GLN CA C 57.89 0.1 1 218 23 GLN HA H 3.76 0.01 1 219 23 GLN C C 172.33 0.1 1 220 23 GLN CB C 27.39 0.1 1 221 23 GLN CG C 33.39 0.1 1 222 23 GLN NE2 N 106.40 0.1 1 223 23 GLN HE21 H 6.43 0.01 2 224 23 GLN HE22 H 5.51 0.01 2 225 23 GLN HB2 H 2.08 0.01 1 226 23 GLN HB3 H 2.08 0.01 1 227 23 GLN HG2 H 2.34 0.01 1 228 23 GLN HG3 H 2.34 0.01 1 229 24 VAL H H 7.80 0.01 1 230 24 VAL N N 117.80 0.1 1 231 24 VAL CA C 65.69 0.1 1 232 24 VAL HA H 3.38 0.01 1 233 24 VAL C C 174.03 0.1 1 234 24 VAL CB C 30.79 0.1 1 235 24 VAL HB H 2.16 0.01 1 236 24 VAL CG1 C 20.69 0.1 2 237 24 VAL CG2 C 22.59 0.1 2 238 24 VAL HG1 H 0.69 0.01 2 239 24 VAL HG2 H 0.85 0.01 2 240 25 ALA H H 7.97 0.01 1 241 25 ALA N N 122.80 0.1 1 242 25 ALA CA C 55.19 0.1 1 243 25 ALA HA H 3.96 0.01 1 244 25 ALA C C 171.73 0.1 1 245 25 ALA CB C 18.39 0.1 1 246 25 ALA HB H 1.27 0.01 1 247 26 HIS H H 8.68 0.01 1 248 26 HIS N N 116.50 0.1 1 249 26 HIS CA C 56.69 0.1 1 250 26 HIS HA H 4.35 0.01 1 251 26 HIS C C 172.13 0.1 1 252 26 HIS CB C 31.29 0.1 1 253 26 HIS CD2 C 116.49 0.1 1 254 26 HIS HD2 H 6.69 0.01 1 255 26 HIS HB2 H 3.40 0.01 2 256 26 HIS HB3 H 2.77 0.01 2 257 27 ALA H H 7.85 0.01 1 258 27 ALA N N 119.70 0.1 1 259 27 ALA CA C 54.49 0.1 1 260 27 ALA HA H 3.46 0.01 1 261 27 ALA C C 172.83 0.1 1 262 27 ALA CB C 19.69 0.1 1 263 27 ALA HB H 1.35 0.01 1 264 28 ALA H H 8.31 0.01 1 265 28 ALA N N 119.60 0.1 1 266 28 ALA CA C 54.39 0.1 1 267 28 ALA HA H 4.10 0.01 1 268 28 ALA C C 170.03 0.1 1 269 28 ALA CB C 19.19 0.1 1 270 28 ALA HB H 1.53 0.01 1 271 29 ILE H H 7.53 0.01 1 272 29 ILE N N 117.80 0.1 1 273 29 ILE CA C 63.59 0.1 1 274 29 ILE HA H 3.55 0.01 1 275 29 ILE C C 173.33 0.1 1 276 29 ILE CB C 35.89 0.1 1 277 29 ILE HB H 2.47 0.01 1 278 29 ILE CG2 C 16.39 0.1 1 279 29 ILE HG2 H 0.52 0.01 1 280 29 ILE CG1 C 28.19 0.1 1 281 29 ILE CD1 C 10.99 0.1 1 282 29 ILE HD1 H 0.83 0.01 1 283 29 ILE HG12 H 1.70 0.01 2 284 29 ILE HG13 H 1.39 0.01 2 285 30 ILE H H 7.94 0.01 1 286 30 ILE N N 119.60 0.1 1 287 30 ILE CA C 65.49 0.1 1 288 30 ILE HA H 3.54 0.01 1 289 30 ILE C C 172.53 0.1 1 291 30 ILE HB H 1.76 0.01 1 292 30 ILE CG2 C 16.39 0.1 1 293 30 ILE HG2 H 0.69 0.01 1 294 30 ILE CG1 C 29.09 0.1 1 295 30 ILE CD1 C 12.79 0.1 1 296 30 ILE HD1 H 0.78 0.01 1 297 30 ILE HG12 H 1.50 0.01 2 298 30 ILE HG13 H 1.09 0.01 2 299 31 GLY H H 8.47 0.01 1 300 31 GLY N N 104.70 0.1 1 301 31 GLY CA C 47.09 0.1 1 302 31 GLY C C 175.03 0.1 1 303 31 GLY HA2 H 3.48 0.01 1 304 31 GLY HA3 H 3.48 0.01 1 305 32 TYR H H 7.98 0.01 1 306 32 TYR N N 122.80 0.1 1 307 32 TYR CA C 63.19 0.1 1 308 32 TYR HA H 3.50 0.01 1 309 32 TYR C C 173.23 0.1 1 310 32 TYR CB C 38.49 0.1 1 311 32 TYR CD1 C 132.39 0.1 1 312 32 TYR CD2 C 132.39 0.1 1 313 32 TYR HD1 H 7.05 0.01 1 314 32 TYR HD2 H 7.05 0.01 1 315 32 TYR CE1 C 117.89 0.1 1 316 32 TYR CE2 C 117.89 0.1 1 317 32 TYR HE1 H 6.86 0.01 1 318 32 TYR HE2 H 6.86 0.01 1 319 32 TYR HB2 H 3.37 0.01 2 320 32 TYR HB3 H 3.03 0.01 2 321 33 LEU H H 8.63 0.01 1 322 33 LEU N N 118.90 0.1 1 323 33 LEU CA C 57.29 0.1 1 324 33 LEU HA H 3.76 0.01 1 325 33 LEU C C 171.73 0.1 1 326 33 LEU CB C 41.99 0.1 1 327 33 LEU CG C 26.69 0.1 1 328 33 LEU CD1 C 26.19 0.1 2 329 33 LEU CD2 C 22.29 0.1 2 330 33 LEU HD1 H 0.80 0.01 2 331 33 LEU HD2 H 0.90 0.01 2 332 33 LEU HG H 1.89 0.01 1 333 33 LEU HB2 H 1.88 0.01 2 334 33 LEU HB3 H 1.46 0.01 2 335 34 LYS H H 7.39 0.01 1 336 34 LYS N N 115.30 0.1 1 337 34 LYS CA C 56.69 0.1 1 338 34 LYS HA H 4.14 0.01 1 339 34 LYS C C 174.33 0.1 1 340 34 LYS CB C 33.59 0.1 1 341 34 LYS CG C 24.89 0.1 1 342 34 LYS CD C 28.49 0.1 1 343 34 LYS CE C 41.89 0.1 1 344 34 LYS HB2 H 1.88 0.01 2 345 34 LYS HB3 H 1.49 0.01 2 346 34 LYS HG2 H 1.40 0.01 1 347 34 LYS HG3 H 1.40 0.01 1 348 34 LYS HD2 H 1.70 0.01 1 349 34 LYS HD3 H 1.70 0.01 1 350 34 LYS HE2 H 3.02 0.01 1 351 34 LYS HE3 H 3.02 0.01 1 352 35 SER H H 7.08 0.01 1 353 35 SER N N 115.00 0.1 1 354 35 SER CA C 59.69 0.1 1 355 35 SER HA H 4.35 0.01 1 356 35 SER C C 178.43 0.1 1 357 35 SER CB C 64.59 0.1 1 358 35 SER HG H 5.19 0.01 1 359 35 SER HB2 H 3.73 0.01 2 360 35 SER HB3 H 3.54 0.01 2 361 36 ASP H H 9.01 0.01 1 362 36 ASP N N 123.10 0.1 1 363 36 ASP CA C 54.69 0.1 1 364 36 ASP HA H 4.35 0.01 1 365 36 ASP C C 173.63 0.1 1 366 36 ASP CB C 43.19 0.1 1 367 36 ASP HB2 H 2.80 0.01 2 368 36 ASP HB3 H 2.58 0.01 2 369 37 SER H H 8.59 0.01 1 370 37 SER N N 120.10 0.1 1 371 37 SER CA C 61.59 0.1 1 372 37 SER HA H 3.85 0.01 1 373 37 SER C C 174.13 0.1 1 374 37 SER CB C 62.59 0.1 1 375 37 SER HB2 H 3.96 0.01 1 376 37 SER HB3 H 3.96 0.01 1 377 38 SER H H 8.32 0.01 1 378 38 SER N N 118.80 0.1 1 379 38 SER CA C 61.19 0.1 1 380 38 SER HA H 4.36 0.01 1 381 38 SER C C 173.93 0.1 1 382 38 SER CB C 62.19 0.1 1 383 38 SER HB2 H 4.01 0.01 2 384 38 SER HB3 H 3.93 0.01 2 385 39 LEU H H 8.20 0.01 1 386 39 LEU N N 125.80 0.1 1 387 39 LEU CA C 58.39 0.1 1 388 39 LEU HA H 4.09 0.01 1 389 39 LEU C C 171.23 0.1 1 390 39 LEU CB C 42.69 0.1 1 391 39 LEU CG C 27.69 0.1 1 392 39 LEU CD1 C 25.19 0.1 2 393 39 LEU CD2 C 25.49 0.1 2 394 39 LEU HD1 H 0.82 0.01 2 395 39 LEU HD2 H 0.98 0.01 2 396 39 LEU HG H 1.65 0.01 1 397 39 LEU HB2 H 1.81 0.01 2 398 39 LEU HB3 H 1.52 0.01 2 399 40 ARG H H 8.56 0.01 1 400 40 ARG N N 116.40 0.1 1 401 40 ARG CA C 58.89 0.1 1 402 40 ARG HA H 4.15 0.01 1 403 40 ARG C C 173.73 0.1 1 404 40 ARG CB C 28.29 0.1 1 405 40 ARG CG C 25.19 0.1 1 406 40 ARG CD C 43.19 0.1 1 407 40 ARG HB2 H 2.00 0.01 2 408 40 ARG HB3 H 1.37 0.01 2 409 40 ARG HG2 H 1.69 0.01 1 410 40 ARG HG3 H 1.69 0.01 1 411 40 ARG HD2 H 3.00 0.01 1 412 40 ARG HD3 H 3.00 0.01 1 413 41 ARG H H 7.25 0.01 1 414 41 ARG N N 122.00 0.1 1 415 41 ARG CA C 58.89 0.1 1 416 41 ARG HA H 4.34 0.01 1 417 41 ARG C C 172.73 0.1 1 418 41 ARG CB C 29.99 0.1 1 419 41 ARG CG C 26.49 0.1 1 420 41 ARG CD C 42.79 0.1 1 421 41 ARG HB2 H 2.08 0.01 1 422 41 ARG HB3 H 2.08 0.01 1 423 41 ARG HG2 H 1.84 0.01 2 424 41 ARG HG3 H 1.79 0.01 2 425 41 ARG HD2 H 3.32 0.01 1 426 41 ARG HD3 H 3.32 0.01 1 427 42 LYS H H 7.64 0.01 1 428 42 LYS N N 121.30 0.1 1 429 42 LYS CA C 59.19 0.1 1 430 42 LYS HA H 4.15 0.01 1 431 42 LYS C C 172.33 0.1 1 432 42 LYS CB C 31.79 0.1 1 433 42 LYS CG C 24.59 0.1 1 434 42 LYS CD C 28.79 0.1 1 435 42 LYS CE C 41.89 0.1 1 436 42 LYS HB2 H 1.96 0.01 1 437 42 LYS HB3 H 1.96 0.01 1 438 42 LYS HG2 H 1.51 0.01 1 439 42 LYS HG3 H 1.51 0.01 1 440 42 LYS HD2 H 1.72 0.01 1 441 42 LYS HD3 H 1.72 0.01 1 442 42 LYS HE2 H 3.00 0.01 1 443 42 LYS HE3 H 3.00 0.01 1 444 43 TRP H H 8.44 0.01 1 445 43 TRP N N 118.80 0.1 1 446 43 TRP CA C 60.59 0.1 1 447 43 TRP HA H 4.19 0.01 1 448 43 TRP C C 171.33 0.1 1 449 43 TRP CB C 27.39 0.1 1 450 43 TRP CD1 C 126.49 0.1 1 451 43 TRP HD1 H 6.99 0.01 1 452 43 TRP NE1 N 132.60 0.1 1 453 43 TRP HE1 H 10.80 0.01 1 454 43 TRP CZ2 C 114.69 0.1 1 455 43 TRP HZ2 H 7.08 0.01 1 456 43 TRP CZ3 C 120.39 0.1 1 457 43 TRP HZ3 H 7.90 0.01 1 458 43 TRP CH2 C 122.29 0.1 1 459 43 TRP HH2 H 7.14 0.01 1 460 43 TRP HB2 H 3.85 0.01 2 461 43 TRP HB3 H 2.93 0.01 2 462 44 LEU H H 8.16 0.01 1 463 44 LEU N N 121.40 0.1 1 464 44 LEU CA C 58.69 0.1 1 465 44 LEU HA H 3.44 0.01 1 466 44 LEU C C 170.33 0.1 1 467 44 LEU CB C 41.69 0.1 1 468 44 LEU CG C 26.79 0.1 1 469 44 LEU CD1 C 23.29 0.1 2 470 44 LEU CD2 C 26.19 0.1 2 471 44 LEU HD1 H 0.58 0.01 2 472 44 LEU HD2 H 0.98 0.01 2 473 44 LEU HG H 2.06 0.01 1 474 44 LEU HB2 H 2.14 0.01 2 475 44 LEU HB3 H 1.57 0.01 2 476 45 ASP H H 8.41 0.01 1 477 45 ASP N N 122.00 0.1 1 478 45 ASP CA C 57.09 0.1 1 479 45 ASP HA H 4.35 0.01 1 480 45 ASP C C 172.83 0.1 1 481 45 ASP CB C 39.99 0.1 1 482 45 ASP HB2 H 2.97 0.01 2 483 45 ASP HB3 H 2.77 0.01 2 484 46 GLU H H 7.62 0.01 1 485 46 GLU N N 117.00 0.1 1 486 46 GLU CA C 55.89 0.1 1 487 46 GLU HA H 4.32 0.01 1 488 46 GLU C C 174.43 0.1 1 490 46 GLU CG C 35.29 0.1 1 491 46 GLU HB2 H 2.44 0.01 2 492 46 GLU HB3 H 2.11 0.01 2 493 46 GLU HG2 H 2.74 0.01 2 494 46 GLU HG3 H 2.41 0.01 2 495 47 GLY H H 7.59 0.01 1 496 47 GLY N N 106.90 0.1 1 497 47 GLY CA C 44.79 0.1 1 498 47 GLY C C 176.93 0.1 1 499 47 GLY HA2 H 3.53 0.01 2 500 47 GLY HA3 H 4.21 0.01 2 501 48 GLN H H 8.30 0.01 1 502 48 GLN N N 119.90 0.1 1 503 48 GLN CA C 52.19 0.1 1 504 48 GLN C C 176.43 0.1 1 505 48 GLN CB C 28.59 0.1 1 506 48 GLN CG C 30.79 0.1 1 507 48 GLN HG2 H 1.03 0.01 1 508 48 GLN HG3 H 1.03 0.01 1 509 49 LYS H H 8.38 0.01 1 510 49 LYS N N 118.20 0.1 1 511 49 LYS CA C 58.59 0.1 1 512 49 LYS HA H 4.09 0.01 1 513 49 LYS C C 172.03 0.1 1 514 49 LYS CB C 32.79 0.1 1 515 49 LYS CG C 25.19 0.1 1 516 49 LYS CD C 29.09 0.1 1 517 49 LYS CE C 41.89 0.1 1 518 49 LYS HB2 H 2.00 0.01 1 519 49 LYS HB3 H 2.00 0.01 1 520 49 LYS HG2 H -0.34 0.01 2 521 49 LYS HG3 H 0.20 0.01 2 522 49 LYS HD2 H 1.73 0.01 1 523 49 LYS HD3 H 1.73 0.01 1 524 49 LYS HE2 H 2.39 0.01 1 525 49 LYS HE3 H 2.39 0.01 1 526 50 LYS H H 9.05 0.01 1 527 50 LYS N N 125.30 0.1 1 528 50 LYS CA C 54.49 0.1 1 529 50 LYS HA H 6.01 0.01 1 530 50 LYS C C 175.93 0.1 1 531 50 LYS CB C 39.29 0.1 1 532 50 LYS CG C 23.59 0.1 1 533 50 LYS CD C 30.39 0.1 1 534 50 LYS CE C 41.19 0.1 1 535 50 LYS HB2 H 1.52 0.01 2 536 50 LYS HB3 H 1.73 0.01 2 537 50 LYS HG2 H 1.24 0.01 1 538 50 LYS HG3 H 1.24 0.01 1 539 50 LYS HD2 H 1.57 0.01 1 540 50 LYS HD3 H 1.57 0.01 1 541 50 LYS HE2 H 2.63 0.01 1 542 50 LYS HE3 H 2.63 0.01 1 543 51 VAL H H 8.25 0.01 1 544 51 VAL N N 119.20 0.1 1 545 51 VAL CA C 60.89 0.1 1 546 51 VAL HA H 4.29 0.01 1 547 51 VAL C C 177.33 0.1 1 548 51 VAL CB C 35.89 0.1 1 549 51 VAL HB H 1.92 0.01 1 550 51 VAL CG1 C 20.69 0.1 1 551 51 VAL CG2 C 20.69 0.1 1 552 51 VAL HG1 H 0.95 0.01 1 553 51 VAL HG2 H 0.95 0.01 1 554 52 VAL H H 8.13 0.01 1 555 52 VAL N N 125.80 0.1 1 556 52 VAL CA C 60.59 0.1 1 557 52 VAL HA H 5.33 0.01 1 558 52 VAL C C 175.93 0.1 1 559 52 VAL CB C 32.69 0.1 1 560 52 VAL HB H 1.90 0.01 1 561 52 VAL CG1 C 22.29 0.1 1 562 52 VAL CG2 C 22.29 0.1 1 563 52 VAL HG1 H 0.85 0.01 1 564 52 VAL HG2 H 0.85 0.01 1 565 53 LEU H H 8.99 0.01 1 566 53 LEU N N 128.80 0.1 1 567 53 LEU CA C 52.79 0.1 1 568 53 LEU HA H 4.95 0.01 1 569 53 LEU C C 175.73 0.1 1 570 53 LEU CB C 45.49 0.1 1 571 53 LEU CG C 27.19 0.1 1 572 53 LEU CD1 C 26.19 0.1 2 573 53 LEU CD2 C 22.89 0.1 2 574 53 LEU HD1 H 0.83 0.01 2 575 53 LEU HD2 H 0.75 0.01 2 576 53 LEU HG H 1.48 0.01 1 577 53 LEU HB2 H 1.59 0.01 2 578 53 LEU HB3 H 1.37 0.01 2 579 54 LYS H H 8.22 0.01 1 580 54 LYS N N 117.60 0.1 1 581 54 LYS CA C 54.29 0.1 1 582 54 LYS HA H 5.51 0.01 1 583 54 LYS C C 175.23 0.1 1 584 54 LYS CB C 36.09 0.1 1 585 54 LYS CG C 23.59 0.1 1 586 54 LYS CD C 29.49 0.1 1 587 54 LYS CE C 41.49 0.1 1 588 54 LYS HB2 H 1.59 0.01 1 589 54 LYS HB3 H 1.59 0.01 1 590 54 LYS HG2 H 1.24 0.01 1 591 54 LYS HG3 H 1.24 0.01 1 592 54 LYS HD2 H 1.57 0.01 1 593 54 LYS HD3 H 1.57 0.01 1 594 54 LYS HE2 H 2.85 0.01 2 595 54 LYS HE3 H 2.96 0.01 2 596 55 VAL H H 8.12 0.01 1 597 55 VAL N N 111.90 0.1 1 598 55 VAL CA C 58.69 0.1 1 599 55 VAL HA H 4.79 0.01 1 600 55 VAL C C 174.53 0.1 1 601 55 VAL CB C 34.69 0.1 1 602 55 VAL HB H 2.43 0.01 1 603 55 VAL CG1 C 18.69 0.1 2 604 55 VAL CG2 C 22.29 0.1 2 605 55 VAL HG1 H 0.68 0.01 2 606 55 VAL HG2 H 0.80 0.01 2 607 56 LYS H H 8.50 0.01 1 608 56 LYS N N 118.00 0.1 1 609 56 LYS CA C 57.59 0.1 1 610 56 LYS HA H 4.35 0.01 1 611 56 LYS C C 175.23 0.1 1 612 56 LYS CB C 33.39 0.1 1 613 56 LYS CG C 24.19 0.1 1 614 56 LYS CD C 28.79 0.1 1 615 56 LYS CE C 41.49 0.1 1 616 56 LYS HB2 H 1.90 0.01 1 617 56 LYS HB3 H 1.90 0.01 1 618 56 LYS HG2 H 1.50 0.01 1 619 56 LYS HG3 H 1.50 0.01 1 620 56 LYS HD2 H 1.70 0.01 1 621 56 LYS HD3 H 1.70 0.01 1 622 56 LYS HE2 H 3.00 0.01 1 623 56 LYS HE3 H 3.00 0.01 1 624 57 SER H H 7.14 0.01 1 625 57 SER N N 107.80 0.1 1 626 57 SER CA C 56.49 0.1 1 627 57 SER HA H 4.84 0.01 1 628 57 SER C C 176.63 0.1 1 629 57 SER CB C 66.79 0.1 1 630 57 SER HB2 H 4.25 0.01 2 631 57 SER HB3 H 3.92 0.01 2 632 58 LEU H H 8.98 0.01 1 633 58 LEU N N 122.50 0.1 1 634 58 LEU CA C 57.49 0.1 1 635 58 LEU HA H 3.96 0.01 1 636 58 LEU C C 172.93 0.1 1 637 58 LEU CB C 41.09 0.1 1 638 58 LEU CG C 26.49 0.1 1 639 58 LEU CD1 C 25.19 0.1 2 640 58 LEU CD2 C 22.89 0.1 2 641 58 LEU HD1 H 0.99 0.01 2 642 58 LEU HD2 H 0.84 0.01 2 643 58 LEU HG H 1.54 0.01 1 644 58 LEU HB2 H 1.87 0.01 2 645 58 LEU HB3 H 1.43 0.01 2 646 59 GLU H H 8.77 0.01 1 647 59 GLU N N 118.50 0.1 1 648 59 GLU CA C 60.29 0.1 1 649 59 GLU HA H 3.87 0.01 1 650 59 GLU C C 170.63 0.1 1 651 59 GLU CB C 28.49 0.1 1 652 59 GLU CG C 35.99 0.1 1 653 59 GLU HB2 H 2.08 0.01 2 654 59 GLU HB3 H 1.92 0.01 2 655 59 GLU HG2 H 2.37 0.01 2 656 59 GLU HG3 H 2.27 0.01 2 657 60 GLU H H 7.91 0.01 1 658 60 GLU N N 119.70 0.1 1 659 60 GLU CA C 59.19 0.1 1 660 60 GLU HA H 4.06 0.01 1 661 60 GLU C C 171.73 0.1 1 662 60 GLU CB C 30.39 0.1 1 663 60 GLU CG C 36.59 0.1 1 664 60 GLU HB2 H 2.00 0.01 1 665 60 GLU HB3 H 2.00 0.01 1 666 60 GLU HG2 H 2.34 0.01 2 667 60 GLU HG3 H 2.27 0.01 2 668 61 LEU H H 7.62 0.01 1 669 61 LEU N N 121.60 0.1 1 670 61 LEU CA C 58.79 0.1 1 671 61 LEU HA H 3.74 0.01 1 672 61 LEU C C 172.33 0.1 1 673 61 LEU CB C 42.19 0.1 1 674 61 LEU CG C 26.29 0.1 1 675 61 LEU CD1 C 25.59 0.1 2 676 61 LEU CD2 C 26.19 0.1 2 677 61 LEU HD1 H 0.66 0.01 2 678 61 LEU HD2 H 0.59 0.01 2 679 61 LEU HG H 1.44 0.01 1 680 61 LEU HB2 H 2.09 0.01 2 681 61 LEU HB3 H 1.54 0.01 2 682 62 LEU H H 8.63 0.01 1 683 62 LEU N N 117.30 0.1 1 684 62 LEU CA C 56.89 0.1 1 685 62 LEU HA H 3.91 0.01 1 686 62 LEU C C 170.73 0.1 1 688 62 LEU CG C 26.19 0.1 1 689 62 LEU CD1 C 24.89 0.1 2 690 62 LEU CD2 C 20.99 0.1 2 691 62 LEU HD1 H 0.85 0.01 2 692 62 LEU HD2 H 0.71 0.01 2 693 62 LEU HG H 1.76 0.01 1 694 62 LEU HB2 H 1.82 0.01 2 695 62 LEU HB3 H 1.29 0.01 2 696 63 GLY H H 8.14 0.01 1 697 63 GLY N N 109.40 0.1 1 698 63 GLY CA C 47.19 0.1 1 699 63 GLY C C 173.83 0.1 1 700 63 GLY HA2 H 3.95 0.01 1 701 63 GLY HA3 H 3.95 0.01 1 702 64 ILE H H 7.77 0.01 1 703 64 ILE N N 123.80 0.1 1 704 64 ILE CA C 63.29 0.1 1 705 64 ILE HA H 3.76 0.01 1 706 64 ILE C C 173.53 0.1 1 707 64 ILE CB C 36.39 0.1 1 708 64 ILE HB H 2.09 0.01 1 709 64 ILE CG2 C 17.39 0.1 1 710 64 ILE HG2 H 0.73 0.01 1 711 64 ILE CG1 C 28.49 0.1 1 712 64 ILE CD1 C 12.89 0.1 1 713 64 ILE HD1 H 0.78 0.01 1 714 64 ILE HG12 H 1.51 0.01 2 715 64 ILE HG13 H 1.39 0.01 2 716 65 LYS H H 7.75 0.01 1 717 65 LYS N N 120.90 0.1 1 718 65 LYS CA C 60.29 0.1 1 719 65 LYS HA H 3.69 0.01 1 720 65 LYS C C 173.03 0.1 1 721 65 LYS CB C 33.19 0.1 1 722 65 LYS CG C 24.59 0.1 1 723 65 LYS CD C 29.79 0.1 1 724 65 LYS CE C 41.49 0.1 1 725 65 LYS HB2 H 2.00 0.01 2 726 65 LYS HB3 H 1.71 0.01 2 727 65 LYS HG2 H 1.22 0.01 1 728 65 LYS HG3 H 1.22 0.01 1 729 65 LYS HD2 H 1.57 0.01 1 730 65 LYS HD3 H 1.57 0.01 1 731 65 LYS HE2 H 2.90 0.01 1 732 65 LYS HE3 H 2.90 0.01 1 733 66 HIS H H 8.33 0.01 1 734 66 HIS N N 115.50 0.1 1 735 66 HIS CA C 58.09 0.1 1 736 66 HIS HA H 4.54 0.01 1 737 66 HIS C C 173.03 0.1 1 738 66 HIS CB C 28.09 0.1 1 739 66 HIS HB2 H 3.36 0.01 1 740 66 HIS HB3 H 3.36 0.01 1 741 67 LYS H H 8.26 0.01 1 742 67 LYS N N 121.80 0.1 1 743 67 LYS CA C 59.19 0.1 1 744 67 LYS HA H 4.03 0.01 1 745 67 LYS C C 171.43 0.1 1 746 67 LYS CB C 32.19 0.1 1 747 67 LYS CG C 24.89 0.1 1 748 67 LYS CD C 28.79 0.1 1 749 67 LYS CE C 41.89 0.1 1 750 67 LYS HB2 H 1.92 0.01 1 751 67 LYS HB3 H 1.92 0.01 1 752 67 LYS HG2 H 1.46 0.01 1 753 67 LYS HG3 H 1.46 0.01 1 754 67 LYS HD2 H 1.74 0.01 1 755 67 LYS HD3 H 1.74 0.01 1 756 67 LYS HE2 H 2.95 0.01 1 757 67 LYS HE3 H 2.95 0.01 1 758 68 ALA H H 8.43 0.01 1 759 68 ALA N N 121.00 0.1 1 760 68 ALA CA C 55.29 0.1 1 761 68 ALA HA H 3.96 0.01 1 762 68 ALA C C 171.23 0.1 1 763 68 ALA CB C 18.09 0.1 1 764 68 ALA HB H 1.37 0.01 1 765 69 GLU H H 8.32 0.01 1 766 69 GLU N N 118.80 0.1 1 767 69 GLU CA C 59.19 0.1 1 768 69 GLU HA H 4.15 0.01 1 769 69 GLU C C 169.63 0.1 1 770 69 GLU CB C 28.69 0.1 1 771 69 GLU CG C 36.29 0.1 1 772 69 GLU HB2 H 2.25 0.01 2 773 69 GLU HB3 H 2.05 0.01 2 774 69 GLU HG2 H 2.55 0.01 2 775 69 GLU HG3 H 2.44 0.01 2 776 70 SER H H 8.09 0.01 1 777 70 SER N N 117.80 0.1 1 778 70 SER CA C 61.29 0.1 1 779 70 SER HA H 4.28 0.01 1 780 70 SER C C 175.73 0.1 1 781 70 SER CB C 62.59 0.1 1 782 70 SER HB2 H 4.01 0.01 2 783 70 SER HB3 H 3.92 0.01 2 784 71 LEU H H 7.18 0.01 1 785 71 LEU N N 121.10 0.1 1 786 71 LEU CA C 54.39 0.1 1 787 71 LEU HA H 4.43 0.01 1 788 71 LEU C C 173.73 0.1 1 790 71 LEU CG C 26.89 0.1 1 791 71 LEU CD1 C 22.89 0.1 2 792 71 LEU CD2 C 25.59 0.1 2 793 71 LEU HD1 H 0.79 0.01 1 794 71 LEU HD2 H 0.79 0.01 1 795 71 LEU HG H 1.70 0.01 1 796 71 LEU HB2 H 1.66 0.01 2 797 72 GLY H H 7.86 0.01 1 798 72 GLY N N 107.60 0.1 1 799 72 GLY CA C 45.59 0.1 1 800 72 GLY C C 176.13 0.1 1 801 72 GLY HA2 H 4.08 0.01 2 802 72 GLY HA3 H 3.76 0.01 2 803 73 LEU H H 7.43 0.01 1 804 73 LEU N N 120.10 0.1 1 805 73 LEU CA C 53.59 0.1 1 806 73 LEU HA H 4.25 0.01 1 807 73 LEU C C 174.33 0.1 1 808 73 LEU CB C 42.59 0.1 1 809 73 LEU CG C 27.09 0.1 1 810 73 LEU CD1 C 26.19 0.1 2 811 73 LEU CD2 C 23.89 0.1 2 812 73 LEU HD1 H 0.76 0.01 2 813 73 LEU HD2 H 0.84 0.01 2 814 73 LEU HG H 1.48 0.01 1 815 73 LEU HB2 H 1.43 0.01 2 816 73 LEU HB3 H 1.13 0.01 2 817 74 VAL H H 9.06 0.01 1 818 74 VAL N N 124.00 0.1 1 819 74 VAL CA C 63.89 0.1 1 820 74 VAL HA H 3.75 0.01 1 821 74 VAL C C 175.13 0.1 1 822 74 VAL CB C 31.79 0.1 1 823 74 VAL HB H 1.67 0.01 1 824 74 VAL CG1 C 21.29 0.1 2 825 74 VAL CG2 C 22.59 0.1 2 826 74 VAL HG1 H 1.00 0.01 2 827 74 VAL HG2 H 0.72 0.01 2 828 75 THR H H 7.78 0.01 1 829 75 THR N N 116.80 0.1 1 830 75 THR CA C 58.59 0.1 1 831 75 THR HA H 5.70 0.01 1 832 75 THR C C 176.73 0.1 1 834 75 THR HB H 3.96 0.01 1 835 75 THR CG2 C 21.99 0.1 1 836 75 THR HG2 H 1.20 0.01 1 837 76 GLY H H 8.02 0.01 1 838 76 GLY N N 105.40 0.1 1 839 76 GLY CA C 44.39 0.1 1 840 76 GLY C C 179.63 0.1 1 841 76 GLY HA2 H 4.41 0.01 2 842 76 GLY HA3 H 3.30 0.01 2 843 77 LEU H H 8.47 0.01 1 844 77 LEU N N 121.90 0.1 1 845 77 LEU CA C 53.79 0.1 1 846 77 LEU HA H 4.98 0.01 1 847 77 LEU C C 173.83 0.1 1 848 77 LEU CB C 44.89 0.1 1 849 77 LEU CG C 27.19 0.1 1 850 77 LEU CD1 C 24.59 0.1 2 851 77 LEU CD2 C 26.19 0.1 2 852 77 LEU HD1 H 0.80 0.01 1 853 77 LEU HD2 H 0.80 0.01 1 854 77 LEU HG H 1.71 0.01 1 855 77 LEU HB2 H 1.95 0.01 2 856 77 LEU HB3 H 1.40 0.01 2 857 78 VAL H H 8.15 0.01 1 858 78 VAL N N 121.40 0.1 1 859 78 VAL CA C 62.29 0.1 1 860 78 VAL HA H 3.96 0.01 1 861 78 VAL C C 176.63 0.1 1 862 78 VAL CB C 32.79 0.1 1 863 78 VAL HB H 2.05 0.01 1 864 78 VAL CG1 C 20.99 0.1 2 865 78 VAL CG2 C 22.29 0.1 2 866 78 VAL HG1 H 0.71 0.01 2 867 78 VAL HG2 H 0.90 0.01 2 868 79 GLN H H 7.83 0.01 1 869 79 GLN N N 125.00 0.1 1 870 79 GLN CA C 54.29 0.1 1 871 79 GLN HA H 4.68 0.01 1 872 79 GLN C C 176.43 0.1 1 873 79 GLN CB C 32.29 0.1 1 874 79 GLN CG C 33.99 0.1 1 875 79 GLN NE2 N 111.60 0.1 1 876 79 GLN HE21 H 6.73 0.01 2 877 79 GLN HE22 H 7.31 0.01 2 878 79 GLN HB2 H 1.82 0.01 2 879 79 GLN HB3 H 1.73 0.01 2 880 79 GLN HG2 H 2.09 0.01 2 881 79 GLN HG3 H 1.91 0.01 2 882 80 ASP H H 9.19 0.01 1 883 80 ASP N N 123.70 0.1 1 884 80 ASP CA C 53.19 0.1 1 885 80 ASP HA H 4.74 0.01 1 886 80 ASP C C 174.53 0.1 1 887 80 ASP CB C 43.09 0.1 1 888 80 ASP HB2 H 2.88 0.01 2 889 80 ASP HB3 H 2.74 0.01 2 890 81 ALA H H 8.69 0.01 1 891 81 ALA N N 128.80 0.1 1 892 81 ALA CA C 53.49 0.1 1 893 81 ALA HA H 4.25 0.01 1 894 81 ALA C C 172.13 0.1 1 896 81 ALA HB H 1.43 0.01 1 897 82 GLY H H 8.79 0.01 1 901 82 GLY HA2 H 4.14 0.01 2 902 82 GLY HA3 H 3.71 0.01 2 903 87 PRO CA C 57.59 0.1 1 904 87 PRO HA H 4.85 0.01 1 905 87 PRO CB C 32.09 0.1 1 906 87 PRO CG C 27.59 0.1 1 907 87 PRO CD C 50.39 0.1 1 908 87 PRO HB2 H 2.29 0.01 1 909 87 PRO HB3 H 2.29 0.01 1 910 87 PRO HG2 H 1.99 0.01 1 911 87 PRO HG3 H 1.99 0.01 1 912 87 PRO HD2 H 3.56 0.01 2 913 87 PRO HD3 H 3.84 0.01 2 914 88 PRO CA C 63.79 0.1 1 915 88 PRO HA H 4.28 0.01 1 916 88 PRO C C 173.23 0.1 1 918 88 PRO CG C 27.19 0.1 1 919 88 PRO CD C 50.69 0.1 1 920 88 PRO HB2 H 2.33 0.01 2 921 88 PRO HB3 H 1.88 0.01 2 922 88 PRO HG2 H 2.10 0.01 1 923 88 PRO HG3 H 2.10 0.01 1 924 88 PRO HD2 H 3.62 0.01 2 925 88 PRO HD3 H 3.96 0.01 2 926 89 GLY H H 8.89 0.01 1 927 89 GLY N N 112.30 0.1 1 928 89 GLY CA C 44.79 0.1 1 929 89 GLY C C 176.03 0.1 1 930 89 GLY HA2 H 3.50 0.01 2 931 89 GLY HA3 H 4.10 0.01 2 932 90 THR H H 7.40 0.01 1 933 90 THR N N 118.20 0.1 1 934 90 THR CA C 64.69 0.1 1 935 90 THR HA H 3.98 0.01 1 936 90 THR C C 177.23 0.1 1 937 90 THR CB C 69.39 0.1 1 938 90 THR HB H 3.82 0.01 1 939 90 THR CG2 C 21.59 0.1 1 940 90 THR HG2 H 1.02 0.01 1 941 91 ILE H H 8.59 0.01 1 942 91 ILE N N 129.70 0.1 1 943 91 ILE CA C 60.39 0.1 1 944 91 ILE HA H 4.57 0.01 1 945 91 ILE C C 174.53 0.1 1 946 91 ILE CB C 38.39 0.1 1 947 91 ILE HB H 1.68 0.01 1 948 91 ILE CG2 C 18.69 0.1 1 949 91 ILE HG2 H 0.83 0.01 1 950 91 ILE CG1 C 27.19 0.1 1 951 91 ILE CD1 C 13.19 0.1 1 952 91 ILE HD1 H 0.91 0.01 1 953 91 ILE HG12 H 1.80 0.01 2 954 91 ILE HG13 H 1.55 0.01 2 955 92 THR H H 8.56 0.01 1 956 92 THR N N 116.60 0.1 1 957 92 THR CA C 61.99 0.1 1 958 92 THR HA H 4.20 0.01 1 959 92 THR C C 176.23 0.1 1 960 92 THR CB C 69.29 0.1 1 961 92 THR HB H 3.99 0.01 1 962 92 THR CG2 C 21.99 0.1 1 963 92 THR HG2 H 0.98 0.01 1 964 93 ALA H H 7.12 0.01 1 965 93 ALA N N 118.80 0.1 1 966 93 ALA CA C 51.19 0.1 1 967 93 ALA HA H 5.28 0.01 1 968 93 ALA C C 175.63 0.1 1 969 93 ALA CB C 21.09 0.1 1 970 93 ALA HB H 1.08 0.01 1 971 94 VAL H H 8.81 0.01 1 972 94 VAL N N 117.50 0.1 1 973 94 VAL CA C 58.99 0.1 1 974 94 VAL HA H 5.13 0.01 1 975 94 VAL C C 178.23 0.1 1 976 94 VAL CB C 36.39 0.1 1 977 94 VAL HB H 1.76 0.01 1 978 94 VAL CG1 C 20.29 0.1 2 979 94 VAL CG2 C 21.59 0.1 2 980 94 VAL HG1 H 0.83 0.01 2 981 94 VAL HG2 H 0.82 0.01 2 982 95 VAL H H 8.58 0.01 1 983 95 VAL N N 124.50 0.1 1 984 95 VAL CA C 57.79 0.1 1 985 95 VAL HA H 5.18 0.01 1 986 95 VAL C C 178.73 0.1 1 987 95 VAL CB C 34.99 0.1 1 988 95 VAL HB H 1.65 0.01 1 989 95 VAL CG1 C 15.79 0.1 2 990 95 VAL CG2 C 21.99 0.1 2 991 95 VAL HG1 H 0.80 0.01 1 992 95 VAL HG2 H 0.80 0.01 1 993 96 ILE H H 9.02 0.01 1 994 96 ILE N N 125.70 0.1 1 995 96 ILE CA C 59.49 0.1 1 996 96 ILE HA H 4.84 0.01 1 999 96 ILE HB H 1.54 0.01 1 1000 96 ILE CG2 C 19.69 0.1 1 1001 96 ILE HG2 H 0.72 0.01 1 1002 96 ILE CG1 C 26.89 0.1 1 1003 96 ILE CD1 C 14.09 0.1 1 1004 96 ILE HD1 H 0.56 0.01 1 1005 96 ILE HG12 H 1.39 0.01 2 1006 97 GLY H H 8.31 0.01 1 1008 97 GLY CA C 43.19 0.1 1 1009 97 GLY HA2 H 4.15 0.01 2 1010 97 GLY HA3 H 3.35 0.01 2 1011 98 PRO CA C 59.99 0.1 1 1012 98 PRO HA H 4.26 0.01 1 1013 98 PRO C C 176.03 0.1 1 1014 98 PRO CB C 34.79 0.1 1 1015 98 PRO CG C 23.89 0.1 1 1016 98 PRO CD C 48.99 0.1 1 1017 98 PRO HB2 H 0.90 0.01 2 1018 98 PRO HB3 H -0.04 0.01 2 1019 98 PRO HG2 H 1.07 0.01 2 1020 98 PRO HG3 H 0.42 0.01 2 1021 98 PRO HD2 H 3.11 0.01 2 1022 98 PRO HD3 H 1.81 0.01 2 1023 99 ASP H H 8.44 0.01 1 1024 99 ASP N N 118.40 0.1 1 1025 99 ASP CA C 52.49 0.1 1 1026 99 ASP HA H 4.40 0.01 1 1027 99 ASP C C 176.23 0.1 1 1028 99 ASP CB C 44.49 0.1 1 1029 99 ASP HB2 H 2.55 0.01 2 1030 99 ASP HB3 H 2.45 0.01 2 1031 100 GLU H H 11.15 0.01 1 1032 100 GLU N N 123.20 0.1 1 1033 100 GLU CA C 57.19 0.1 1 1034 100 GLU HA H 4.29 0.01 1 1036 100 GLU CB C 29.99 0.1 1 1037 100 GLU CG C 35.69 0.1 1 1038 100 GLU HB2 H 2.17 0.01 2 1039 100 GLU HB3 H 1.84 0.01 2 1040 100 GLU HG2 H 2.45 0.01 2 1041 100 GLU HG3 H 2.38 0.01 2 1042 101 GLU H H 8.64 0.01 1 1043 101 GLU N N 126.00 0.1 1 1044 101 GLU CA C 60.69 0.1 1 1045 101 GLU HA H 3.71 0.01 1 1046 101 GLU CB C 29.59 0.1 1 1047 101 GLU CG C 35.99 0.1 1 1048 101 GLU HB2 H 2.09 0.01 2 1049 101 GLU HB3 H 2.03 0.01 2 1050 101 GLU HG2 H 2.21 0.01 1 1051 101 GLU HG3 H 2.21 0.01 1 1052 102 ARG H H 8.85 0.01 1 1053 102 ARG N N 116.40 0.1 1 1054 102 ARG CA C 58.79 0.1 1 1055 102 ARG HA H 4.10 0.01 1 1056 102 ARG C C 172.33 0.1 1 1057 102 ARG CB C 29.69 0.1 1 1058 102 ARG CG C 26.89 0.1 1 1059 102 ARG CD C 43.19 0.1 1 1060 102 ARG HB2 H 1.86 0.01 2 1061 102 ARG HB3 H 1.93 0.01 2 1062 102 ARG HG2 H 1.69 0.01 1 1063 102 ARG HG3 H 1.69 0.01 1 1064 102 ARG HD2 H 3.21 0.01 1 1065 102 ARG HD3 H 3.21 0.01 1 1066 103 LYS H H 7.12 0.01 1 1067 103 LYS N N 117.70 0.1 1 1068 103 LYS CA C 58.89 0.1 1 1069 103 LYS HA H 4.06 0.01 1 1070 103 LYS C C 172.93 0.1 1 1071 103 LYS CB C 33.59 0.1 1 1072 103 LYS CG C 25.19 0.1 1 1073 103 LYS CD C 29.49 0.1 1 1074 103 LYS CE C 41.89 0.1 1 1075 103 LYS HB2 H 1.81 0.01 1 1076 103 LYS HB3 H 1.81 0.01 1 1077 103 LYS HG2 H 1.47 0.01 1 1078 103 LYS HG3 H 1.47 0.01 1 1079 103 LYS HD2 H 1.65 0.01 1 1080 103 LYS HD3 H 1.65 0.01 1 1081 103 LYS HE2 H 3.00 0.01 1 1082 103 LYS HE3 H 3.00 0.01 1 1083 104 ILE H H 7.64 0.01 1 1084 104 ILE N N 117.90 0.1 1 1085 104 ILE CA C 64.49 0.1 1 1086 104 ILE HA H 3.47 0.01 1 1087 104 ILE C C 172.03 0.1 1 1088 104 ILE CB C 37.69 0.1 1 1089 104 ILE HB H 1.62 0.01 1 1090 104 ILE CG2 C 17.99 0.1 1 1091 104 ILE HG2 H 0.77 0.01 1 1092 104 ILE CG1 C 29.09 0.1 1 1093 104 ILE CD1 C 13.49 0.1 1 1094 104 ILE HD1 H 0.65 0.01 1 1095 104 ILE HG12 H 1.59 0.01 2 1096 104 ILE HG13 H 0.91 0.01 2 1097 105 ASP H H 8.71 0.01 1 1098 105 ASP N N 119.90 0.1 1 1099 105 ASP CA C 56.39 0.1 1 1100 105 ASP HA H 4.34 0.01 1 1101 105 ASP C C 172.33 0.1 1 1102 105 ASP CB C 39.19 0.1 1 1103 105 ASP HB2 H 2.61 0.01 1 1104 105 ASP HB3 H 2.61 0.01 1 1105 106 LYS H H 7.16 0.01 1 1106 106 LYS N N 118.80 0.1 1 1107 106 LYS CA C 58.59 0.1 1 1108 106 LYS HA H 4.04 0.01 1 1109 106 LYS C C 173.03 0.1 1 1110 106 LYS CB C 32.29 0.1 1 1111 106 LYS CG C 24.89 0.1 1 1112 106 LYS CD C 28.79 0.1 1 1113 106 LYS CE C 41.89 0.1 1 1114 106 LYS HB2 H 1.96 0.01 1 1115 106 LYS HB3 H 1.96 0.01 1 1116 106 LYS HG2 H 1.50 0.01 1 1117 106 LYS HG3 H 1.50 0.01 1 1118 106 LYS HD2 H 1.71 0.01 1 1119 106 LYS HD3 H 1.71 0.01 1 1120 106 LYS HE2 H 2.99 0.01 1 1121 106 LYS HE3 H 2.99 0.01 1 1122 107 VAL H H 7.89 0.01 1 1123 107 VAL N N 115.40 0.1 1 1124 107 VAL CA C 63.79 0.1 1 1125 107 VAL HA H 3.90 0.01 1 1126 107 VAL C C 173.73 0.1 1 1127 107 VAL CB C 32.29 0.1 1 1128 107 VAL HB H 2.25 0.01 1 1129 107 VAL CG1 C 22.29 0.1 2 1130 107 VAL CG2 C 19.39 0.1 2 1131 107 VAL HG1 H 0.89 0.01 2 1132 107 VAL HG2 H 0.79 0.01 2 1133 108 THR H H 7.77 0.01 1 1134 108 THR N N 106.60 0.1 1 1135 108 THR CA C 62.29 0.1 1 1136 108 THR HA H 4.14 0.01 1 1137 108 THR C C 174.53 0.1 1 1139 108 THR HB H 4.39 0.01 1 1140 108 THR CG2 C 21.99 0.1 1 1141 108 THR HG2 H 0.89 0.01 1 1142 109 GLY H H 7.93 0.01 1 1143 109 GLY N N 109.80 0.1 1 1144 109 GLY CA C 46.59 0.1 1 1145 109 GLY C C 176.73 0.1 1 1146 109 GLY HA2 H 3.88 0.01 1 1147 109 GLY HA3 H 3.88 0.01 1 1148 110 ASN H H 8.16 0.01 1 1149 110 ASN N N 117.10 0.1 1 1150 110 ASN CA C 52.59 0.1 1 1151 110 ASN HA H 4.84 0.01 1 1153 110 ASN CB C 38.59 0.1 1 1154 110 ASN ND2 N 112.20 0.1 1 1155 110 ASN HD21 H 7.41 0.01 2 1156 110 ASN HD22 H 6.74 0.01 2 1157 110 ASN HB2 H 2.82 0.01 2 1158 110 ASN HB3 H 2.69 0.01 2 1159 111 LEU H H 7.72 0.01 1 1161 111 LEU CA C 53.59 0.1 1 1162 111 LEU HA H 4.59 0.01 1 1163 111 LEU CB C 41.39 0.1 1 1164 111 LEU HD1 H 0.88 0.01 1 1165 111 LEU HD2 H 0.88 0.01 1 1166 111 LEU HG H 1.71 0.01 1 1167 111 LEU HB2 H 1.84 0.01 2 1168 111 LEU HB3 H 1.49 0.01 2 1169 112 PRO CA C 62.19 0.1 1 1170 112 PRO HA H 4.87 0.01 1 1171 112 PRO C C 174.93 0.1 1 1172 112 PRO CB C 34.59 0.1 1 1173 112 PRO CG C 24.19 0.1 1 1174 112 PRO CD C 49.99 0.1 1 1175 112 PRO HB2 H 1.71 0.01 1 1176 112 PRO HB3 H 1.71 0.01 1 1177 112 PRO HG2 H 1.96 0.01 2 1178 112 PRO HG3 H 1.78 0.01 2 1179 112 PRO HD2 H 3.58 0.01 2 1180 112 PRO HD3 H 3.47 0.01 2 1181 113 LEU H H 8.64 0.01 1 1182 113 LEU N N 122.90 0.1 1 1183 113 LEU CA C 55.69 0.1 1 1184 113 LEU HA H 4.26 0.01 1 1185 113 LEU C C 173.53 0.1 1 1186 113 LEU CB C 41.79 0.1 1 1187 113 LEU CG C 26.89 0.1 1 1188 113 LEU CD1 C 23.59 0.1 2 1189 113 LEU CD2 C 24.89 0.1 2 1190 113 LEU HD1 H 0.84 0.01 1 1191 113 LEU HD2 H 0.84 0.01 1 1192 113 LEU HG H 1.59 0.01 1 1193 113 LEU HB2 H 1.61 0.01 2 1194 113 LEU HB3 H 1.44 0.01 2 1195 114 LEU H H 8.15 0.01 1 1196 114 LEU N N 122.90 0.1 1 1197 114 LEU CA C 54.69 0.1 1 1198 114 LEU HA H 4.30 0.01 1 1199 114 LEU C C 174.03 0.1 1 1200 114 LEU CB C 42.49 0.1 1 1201 114 LEU CG C 26.49 0.1 1 1202 114 LEU CD1 C 23.29 0.1 2 1203 114 LEU CD2 C 24.59 0.1 2 1204 114 LEU HD1 H 0.85 0.01 2 1205 114 LEU HD2 H 0.90 0.01 2 1206 114 LEU HG H 1.59 0.01 1 1207 114 LEU HB2 H 1.52 0.01 1 1208 114 LEU HB3 H 1.52 0.01 1 1209 115 LYS H H 8.12 0.01 1 1210 115 LYS N N 122.50 0.1 1 1211 115 LYS CA C 55.89 0.1 1 1212 115 LYS HA H 4.27 0.01 1 1213 115 LYS C C 174.93 0.1 1 1214 115 LYS CB C 32.69 0.1 1 1215 115 LYS CG C 23.89 0.1 1 1216 115 LYS CD C 28.79 0.1 1 1217 115 LYS CE C 41.89 0.1 1 1218 115 LYS HB2 H 1.76 0.01 1 1219 115 LYS HB3 H 1.76 0.01 1 1220 115 LYS HG2 H 1.38 0.01 1 1221 115 LYS HG3 H 1.38 0.01 1 1222 115 LYS HD2 H 1.69 0.01 1 1223 115 LYS HD3 H 1.69 0.01 1 1224 115 LYS HE2 H 2.98 0.01 1 1225 115 LYS HE3 H 2.98 0.01 1 1226 116 LEU H H 8.11 0.01 1 1227 116 LEU N N 123.90 0.1 1 1228 116 LEU CA C 55.09 0.1 1 1229 116 LEU HA H 4.29 0.01 1 1230 116 LEU C C 173.83 0.1 1 1231 116 LEU CB C 42.29 0.1 1 1232 116 LEU CD1 C 23.29 0.1 2 1233 116 LEU CD2 C 24.59 0.1 2 1234 116 LEU HD1 H 0.99 0.01 2 1235 116 LEU HD2 H 0.81 0.01 2 1236 116 LEU HG H 1.56 0.01 1 1237 116 LEU HB2 H 1.56 0.01 1 1238 116 LEU HB3 H 1.56 0.01 1 1239 116 LEU CG C 26.49 0.01 2 1240 117 GLU H H 8.20 0.01 1 1241 117 GLU N N 121.70 0.1 1 1242 117 GLU CA C 55.99 0.1 1 1243 117 GLU HA H 4.26 0.01 1 1244 117 GLU C C 174.73 0.1 1 1245 117 GLU CB C 30.49 0.1 1 1246 117 GLU CG C 35.69 0.1 1 1247 117 GLU HB2 H 1.86 0.01 1 1248 117 GLU HB3 H 1.86 0.01 1 1249 117 GLU HG2 H 2.20 0.01 1 1250 117 GLU HG3 H 2.20 0.01 1 1251 118 HIS H H 8.40 0.01 1 1252 118 HIS N N 119.80 0.1 1 1253 118 HIS CA C 55.09 0.1 1 1254 118 HIS HA H 4.67 0.01 1 1255 118 HIS C C 177.23 0.1 1 1256 118 HIS CB C 29.29 0.1 1 1257 118 HIS HB2 H 3.19 0.01 2 1258 118 HIS HB3 H 3.07 0.01 2 1259 119 HIS H H 8.24 0.01 1 1262 119 HIS HA H 4.45 0.01 1 1265 119 HIS HB2 H 3.22 0.01 2 1266 119 HIS HB3 H 3.13 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name "GR4 monomer" 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 4 LYS H 4 LYS HA 7.93 0.5 3JHNHA 5 GLN H 5 GLN HA 9.79 0.5 3JHNHA 6 VAL H 6 VAL HA 8.52 0.5 3JHNHA 7 ILE H 7 ILE HA 9.54 0.5 3JHNHA 8 VAL H 8 VAL HA 9.23 0.5 3JHNHA 9 VAL H 9 VAL HA 9.54 0.5 3JHNHA 11 ASP H 11 ASP HA 7.11 0.5 3JHNHA 12 ASP H 12 ASP HA 5.51 0.5 3JHNHA 13 LEU H 13 LEU HA 8.8 0.5 3JHNHA 17 ARG H 17 ARG HA 4.35 0.5 3JHNHA 19 LYS H 19 LYS HA 6.33 0.5 3JHNHA 22 VAL H 22 VAL HA 4.6 0.5 3JHNHA 25 ALA H 25 ALA HA 4.47 0.5 3JHNHA 27 ALA H 27 ALA HA 2.48 0.5 3JHNHA 32 TYR H 32 TYR HA 4.77 0.5 3JHNHA 33 LEU H 33 LEU HA 4.95 0.5 3JHNHA 34 LYS H 34 LYS HA 6.97 0.5 3JHNHA 35 SER H 35 SER HA 7.19 0.5 3JHNHA 38 SER H 38 SER HA 5.22 0.5 3JHNHA 39 LEU H 39 LEU HA 2.93 0.5 3JHNHA 40 ARG H 40 ARG HA 5.39 0.5 3JHNHA 41 ARG H 41 ARG HA 5.75 0.5 3JHNHA 42 LYS H 42 LYS HA 4.69 0.5 3JHNHA 44 LEU H 44 LEU HA 3.95 0.5 3JHNHA 45 ASP H 45 ASP HA 4.36 0.5 3JHNHA 46 GLU H 46 GLU HA 7.24 0.5 3JHNHA 50 LYS H 50 LYS HA 8.56 0.5 3JHNHA 51 VAL H 51 VAL HA 8.78 0.5 3JHNHA 52 VAL H 52 VAL HA 7.56 0.5 3JHNHA 53 LEU H 53 LEU HA 9.47 0.5 3JHNHA 54 LYS H 54 LYS HA 8.53 0.5 3JHNHA 55 VAL H 55 VAL HA 8.26 0.5 3JHNHA 56 LYS H 56 LYS HA 6.92 0.5 3JHNHA 57 SER H 57 SER HA 7.66 0.5 3JHNHA 59 GLU H 59 GLU HA 4.56 0.5 3JHNHA 60 GLU H 60 GLU HA 4.94 0.5 3JHNHA 64 ILE H 64 ILE HA 5.93 0.5 3JHNHA 66 HIS H 66 HIS HA 4.99 0.5 3JHNHA 67 LYS H 67 LYS HA 4.42 0.5 3JHNHA 68 ALA H 68 ALA HA 4.55 0.5 3JHNHA 69 GLU H 69 GLU HA 3.25 0.5 3JHNHA 70 SER H 70 SER HA 4.6 0.5 3JHNHA 71 LEU H 71 LEU HA 9.02 0.5 3JHNHA 73 LEU H 73 LEU HA 7.96 0.5 3JHNHA 74 VAL H 74 VAL HA 6.54 0.5 3JHNHA 75 THR H 75 THR HA 9.47 0.5 3JHNHA 77 LEU H 77 LEU HA 7.83 0.5 3JHNHA 78 VAL H 78 VAL HA 6.33 0.5 3JHNHA 79 GLN H 79 GLN HA 8.7 0.5 3JHNHA 80 ASP H 80 ASP HA 7.50 0.5 3JHNHA 90 THR H 90 THR HA 4.76 0.5 3JHNHA 91 ILE H 91 ILE HA 6.66 0.5 3JHNHA 93 ALA H 93 ALA HA 5.59 0.5 3JHNHA 94 VAL H 94 VAL HA 9.48 0.5 3JHNHA 95 VAL H 95 VAL HA 9.48 0.5 3JHNHA 96 ILE H 96 ILE HA 8.01 0.5 3JHNHA 102 ARG H 102 ARG HA 4.39 0.5 3JHNHA 103 LYS H 103 LYS HA 7.49 0.5 3JHNHA 105 ASP H 105 ASP HA 4.5 0.5 3JHNHA 106 LYS H 106 LYS HA 5.89 0.5 3JHNHA 107 VAL H 107 VAL HA 7.95 0.5 3JHNHA 108 THR H 108 THR HA 8.93 0.5 3JHNHA 110 ASN H 110 ASN HA 8.73 0.5 3JHNHA 111 LEU H 111 LEU HA 6.52 0.5 3JHNHA 114 LEU H 114 LEU HA 6.44 0.5 3JHNHA 115 LYS H 115 LYS HA 6.49 0.5 3JHNHA 116 LEU H 116 LEU HA 7.44 0.5 3JHNHA 117 GLU H 117 GLU HA 6.32 0.5 3JHNHA 118 HIS H 118 HIS HA 7.72 0.5 3JHNHA 119 HIS H 119 HIS HA 7.69 0.5 stop_ save_