data_5654 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Protein Contorsionist-Core Mutations Switch Monomeric Protein GB1 into an Intertwined Tetramer ; _BMRB_accession_number 5654 _BMRB_flat_file_name bmr5654.str _Entry_type original _Submission_date 2002-11-06 _Accession_date 2002-11-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Frank M. K. . 2 Dyda F. . . 3 Dobrodumov A. . . 4 Gronenborn A. M. . stop_ 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" 290 "13C chemical shifts" 250 "15N chemical shifts" 61 "coupling constants" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-08 original author . stop_ _Original_release_date 2003-08-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Core Mutations Switch Monomeric Protein GB1 into an Intertwined Tetramer' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22289676 _PubMed_ID 12379842 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Frank M. K. . 2 Dyda F. . . 3 Dobrodumov A. . . 4 Gronenborn A. M. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 9 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 877 _Page_last 885 _Year 2002 _Details . loop_ _Keyword channel 'strand-exchanged tetramer' stop_ save_ ################################## # Molecular system description # ################################## save_system_pG _Saveframe_category molecular_system _Mol_system_name 'Immunoglobulin G binding protein G' _Abbreviation_common 'protein G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Immunoglobulin G binding protein G chain A' $pG 'Immunoglobulin G binding protein G chain B' $pG 'Immunoglobulin G binding protein G chain C' $pG 'Immunoglobulin G binding protein G chain D' $pG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Immunoglobulin G binding protein G chain A' 1 'Immunoglobulin G binding protein G chain B' 1 'Immunoglobulin G binding protein G chain C' 1 'Immunoglobulin G binding protein G chain D' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'mmunoglobulin G binding protein G' _Abbreviation_common 'protein G' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKVILNGKTLKGETTTEA VDAATFEKVVKQFFNDNGVD GEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 TYR 4 LYS 5 VAL 6 ILE 7 LEU 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 GLU 20 ALA 21 VAL 22 ASP 23 ALA 24 ALA 25 THR 26 PHE 27 GLU 28 LYS 29 VAL 30 VAL 31 LYS 32 GLN 33 PHE 34 PHE 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP 41 GLY 42 GLU 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 BMRB 5875 GB1_monomer 100.00 56 98.21 98.21 3.28e-29 PDB 1MPE "Ensemble Of 20 Structures Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.53e-30 PDB 1MVK "X-ray Structure Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 2.53e-30 PDB 1Q10 "Ensemble Of 40 Structures Of The Dimeric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 98.21 98.21 3.28e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pG Streptococcus 1306 Eubacteria . Streptococcus sp. 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 $pG 'recombinant technology' 'E. coli' Escherichia coli HMS174(DE3) PLASMID PET11A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pG 3.5 mM '[U-15N; U-13C]' 'sodium phosphate' 50 mM . 'sodium azide' 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pG 2.89 mM [U-15N] 'sodium phosphate' 50 mM . 'sodium azide' 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pG 3.5 mM '[U-15N; U-13C]' 'sodium phosphate' 50 mM . 'sodium azide' 0.02 % . D2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pG 0.7 mM . $pG 0.7 mM '[U-15N; U-13C]' 'sodium phosphate' 50 mM . 'sodium azide' 0.02 % . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details 'Frank Delaglio' save_ save_pipp _Saveframe_category software _Name PIPP _Version 4.3.2 loop_ _Task 'data analysis' stop_ _Details 'Dan Garrett' save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task collection stop_ _Details 'Bruker Corp.' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 4.0 loop_ _Task refinement stop_ _Details Brunger save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_4D_13C-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _Sample_label . save_ save_4D_13C/15N-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _Sample_label . save_ save_3D_12C-filtered_13C-separated_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 12C-filtered 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 12C-filtered 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.45 . n/a pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . 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 TSP C 13 'methyl protons' ppm . . indirect . . . . H 1 'methyl protons' ppm . . . . . . TSP N 15 'methyl protons' ppm . . indirect . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Immunoglobulin G binding protein G chain A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CA C 54.2962 0.2 1 2 . 1 MET CB C 32.6490 0.2 1 3 . 1 MET C C 171.2656 0.2 1 4 . 1 MET HA H 4.2370 0.02 1 5 . 1 MET HB2 H 2.1287 0.02 2 6 . 1 MET HB3 H 1.9390 0.02 2 7 . 1 MET CG C 30.7644 0.2 1 8 . 1 MET HG3 H 1.8292 0.02 2 9 . 1 MET HG2 H 2.3280 0.02 2 10 . 1 MET CE C 16.2845 0.2 1 11 . 1 MET HE H 1.9824 0.02 1 12 . 2 GLN N N 124.2000 0.2 1 13 . 2 GLN H H 8.6404 0.02 1 14 . 2 GLN CA C 54.7227 0.2 1 15 . 2 GLN CB C 30.8559 0.2 1 16 . 2 GLN C C 173.2708 0.2 1 17 . 2 GLN HA H 5.1219 0.02 1 18 . 2 GLN HB3 H 1.9220 0.02 2 19 . 2 GLN HB2 H 2.3321 0.02 2 20 . 2 GLN CG C 35.3467 0.2 1 21 . 2 GLN HG2 H 2.1007 0.02 2 22 . 2 GLN HG3 H 2.3654 0.02 2 23 . 2 GLN CD C 179.8387 0.2 1 24 . 2 GLN NE2 N 111.5800 0.2 1 25 . 2 GLN HE21 H 7.1300 0.02 2 26 . 2 GLN HE22 H 6.7472 0.02 2 27 . 3 TYR N N 121.3300 0.2 1 28 . 3 TYR H H 9.3340 0.02 1 29 . 3 TYR CA C 58.0184 0.2 1 30 . 3 TYR CB C 41.9769 0.2 1 31 . 3 TYR C C 175.7216 0.2 1 32 . 3 TYR HA H 5.5898 0.02 1 33 . 3 TYR HB2 H 3.1324 0.02 2 34 . 3 TYR HB3 H 2.9153 0.02 2 35 . 3 TYR CD1 C 132.9436 0.2 3 36 . 3 TYR HD1 H 6.4594 0.02 3 37 . 3 TYR CE1 C 117.2441 0.2 3 38 . 3 TYR HE1 H 6.1716 0.02 3 39 . 4 LYS N N 123.5200 0.2 1 40 . 4 LYS H H 9.6768 0.02 1 41 . 4 LYS CA C 55.0146 0.2 1 42 . 4 LYS CB C 36.0172 0.2 1 43 . 4 LYS C C 174.9171 0.2 1 44 . 4 LYS HA H 5.9562 0.02 1 45 . 4 LYS HB2 H 2.0278 0.02 2 46 . 4 LYS HB3 H 1.7586 0.02 2 47 . 4 LYS CG C 25.1071 0.2 1 48 . 4 LYS HG3 H 1.3495 0.02 2 49 . 4 LYS HG2 H 1.5390 0.02 2 50 . 4 LYS CD C 29.4683 0.2 1 51 . 4 LYS HD2 H 1.7834 0.02 2 52 . 4 LYS HD3 H 1.7214 0.02 2 53 . 4 LYS CE C 41.3744 0.2 1 54 . 4 LYS HE2 H 2.9084 0.02 2 55 . 5 VAL N N 124.6200 0.2 1 56 . 5 VAL H H 9.2817 0.02 1 57 . 5 VAL CA C 61.6554 0.2 1 58 . 5 VAL CB C 36.0363 0.2 1 59 . 5 VAL C C 174.2014 0.2 1 60 . 5 VAL HA H 4.5252 0.02 1 61 . 5 VAL HB H 1.9178 0.02 1 62 . 5 VAL CG1 C 21.3985 0.2 2 63 . 5 VAL HG1 H 0.5691 0.02 2 64 . 5 VAL CG2 C 22.1397 0.2 2 65 . 5 VAL HG2 H 1.1848 0.02 2 66 . 6 ILE N N 128.3900 0.2 1 67 . 6 ILE H H 9.1732 0.02 1 68 . 6 ILE CA C 61.3636 0.2 1 69 . 6 ILE CB C 39.4721 0.2 1 70 . 6 ILE C C 175.1902 0.2 1 71 . 6 ILE HA H 4.6284 0.02 1 72 . 6 ILE HB H 1.8710 0.02 1 73 . 6 ILE CG2 C 18.1866 0.2 1 74 . 6 ILE HG2 H 0.8685 0.02 1 75 . 6 ILE CG1 C 28.2416 0.2 1 76 . 6 ILE HG12 H 1.5292 0.02 2 77 . 6 ILE HG13 H 1.1320 0.02 2 78 . 6 ILE CD1 C 13.9764 0.2 1 79 . 6 ILE HD1 H 0.9110 0.02 1 80 . 7 LEU N N 127.4500 0.2 1 81 . 7 LEU H H 8.5122 0.02 1 82 . 7 LEU CA C 53.9970 0.2 1 83 . 7 LEU CB C 43.8103 0.2 1 84 . 7 LEU C C 175.8443 0.2 1 85 . 7 LEU HA H 4.7307 0.02 1 86 . 7 LEU HB2 H 1.6317 0.02 2 87 . 7 LEU CG C 27.3515 0.2 1 88 . 7 LEU HG H 1.4358 0.02 1 89 . 7 LEU CD1 C 26.0063 0.2 2 90 . 7 LEU HD1 H 0.5717 0.02 2 91 . 7 LEU CD2 C 24.3380 0.2 2 92 . 7 LEU HD2 H 0.7259 0.02 2 93 . 8 ASN N N 121.6400 0.2 1 94 . 8 ASN H H 8.7053 0.02 1 95 . 8 ASN CA C 53.3482 0.2 1 96 . 8 ASN CB C 39.3234 0.2 1 97 . 8 ASN C C 175.4771 0.2 1 98 . 8 ASN HA H 4.7727 0.02 1 99 . 8 ASN HB2 H 2.8645 0.02 2 100 . 8 ASN CG C 176.8386 0.2 1 101 . 8 ASN ND2 N 112.3400 0.2 1 102 . 8 ASN HD21 H 7.5697 0.02 2 103 . 8 ASN HD22 H 6.9351 0.02 2 104 . 9 GLY N N 108.3500 0.2 1 105 . 9 GLY H H 8.5154 0.02 1 106 . 9 GLY CA C 45.7560 0.2 1 107 . 9 GLY C C 174.1502 0.2 1 108 . 9 GLY HA2 H 3.8804 0.02 2 109 . 9 GLY HA3 H 4.0507 0.02 2 110 . 10 LYS N N 120.3400 0.2 1 111 . 10 LYS H H 8.2160 0.02 1 112 . 10 LYS CA C 56.6704 0.2 1 113 . 10 LYS CB C 33.5210 0.2 1 114 . 10 LYS C C 176.9539 0.2 1 115 . 10 LYS HA H 4.4714 0.02 1 116 . 10 LYS HB2 H 1.8015 0.02 2 117 . 10 LYS HB3 H 1.8245 0.02 2 118 . 10 LYS CG C 24.9854 0.2 1 119 . 10 LYS HG2 H 1.4222 0.02 2 120 . 10 LYS CD C 29.3906 0.2 1 121 . 10 LYS HD2 H 1.6736 0.02 2 122 . 10 LYS CE C 42.5273 0.2 1 123 . 10 LYS HE2 H 3.0000 0.02 2 124 . 11 THR N N 114.7900 0.2 1 125 . 11 THR H H 8.2109 0.02 1 126 . 11 THR CA C 62.1661 0.2 1 127 . 11 THR CB C 70.4672 0.2 1 128 . 11 THR C C 175.0583 0.2 1 129 . 11 THR HA H 4.4026 0.02 1 130 . 11 THR HB H 4.2796 0.02 1 131 . 11 THR CG2 C 22.0130 0.2 1 132 . 11 THR HG2 H 1.2008 0.02 1 133 . 12 LEU N N 123.4500 0.2 1 134 . 12 LEU H H 8.2782 0.02 1 135 . 12 LEU CA C 55.7414 0.2 1 136 . 12 LEU CB C 42.5068 0.2 1 137 . 12 LEU C C 177.2249 0.2 1 138 . 12 LEU HA H 4.3728 0.02 1 139 . 12 LEU HB2 H 1.6247 0.02 2 140 . 12 LEU CG C 27.1080 0.2 1 141 . 12 LEU HG H 1.6385 0.02 1 142 . 12 LEU CD1 C 25.1895 0.2 2 143 . 12 LEU HD1 H 0.8970 0.02 2 144 . 12 LEU CD2 C 23.7771 0.2 2 145 . 12 LEU HD2 H 0.8463 0.02 2 146 . 13 LYS N N 120.2200 0.2 1 147 . 13 LYS H H 8.1555 0.02 1 148 . 13 LYS CA C 56.7296 0.2 1 149 . 13 LYS CB C 32.9221 0.2 1 150 . 13 LYS C C 176.8510 0.2 1 151 . 13 LYS HA H 4.2934 0.02 1 152 . 13 LYS HB2 H 1.7561 0.02 2 153 . 13 LYS HB3 H 1.8449 0.02 2 154 . 13 LYS CG C 24.9547 0.2 1 155 . 13 LYS HG2 H 1.4115 0.02 2 156 . 13 LYS CD C 29.3730 0.2 1 157 . 13 LYS HD2 H 1.6878 0.02 2 158 . 13 LYS CE C 42.4857 0.2 1 159 . 13 LYS HE2 H 2.9871 0.02 2 160 . 14 GLY N N 109.8000 0.2 1 161 . 14 GLY H H 8.2479 0.02 1 162 . 14 GLY CA C 45.6997 0.2 1 163 . 14 GLY C C 174.1499 0.2 1 164 . 14 GLY HA3 H 3.8526 0.02 2 165 . 14 GLY HA2 H 4.0572 0.02 2 166 . 15 GLU N N 120.1881 0.2 1 167 . 15 GLU H H 8.1000 0.02 1 168 . 15 GLU CA C 56.8758 0.2 1 169 . 15 GLU CB C 30.4577 0.2 1 170 . 15 GLU C C 176.7245 0.2 1 171 . 15 GLU HA H 4.3998 0.02 1 172 . 15 GLU HB2 H 2.1248 0.02 2 173 . 15 GLU HB3 H 1.9874 0.02 2 174 . 15 GLU CG C 36.1872 0.2 1 175 . 15 GLU HG2 H 2.2710 0.02 2 176 . 16 THR N N 113.8700 0.2 1 177 . 16 THR H H 8.2058 0.02 1 178 . 16 THR CA C 62.2132 0.2 1 179 . 16 THR CB C 70.1243 0.2 1 180 . 16 THR C C 174.7546 0.2 1 181 . 16 THR HA H 4.4928 0.02 1 182 . 16 THR HB H 4.3114 0.02 1 183 . 16 THR CG2 C 21.8097 0.2 1 184 . 16 THR HG2 H 1.2186 0.02 1 185 . 17 THR N N 115.8400 0.2 1 186 . 17 THR H H 8.1307 0.02 1 187 . 17 THR CA C 62.1266 0.2 1 188 . 17 THR CB C 70.0576 0.2 1 189 . 17 THR C C 174.7450 0.2 1 190 . 17 THR HA H 4.4738 0.02 1 191 . 17 THR HB H 4.2851 0.02 1 192 . 17 THR CG2 C 21.8370 0.2 1 193 . 17 THR HG2 H 1.2015 0.02 1 194 . 18 THR N N 114.9900 0.2 1 195 . 18 THR H H 8.1010 0.02 1 196 . 18 THR CA C 62.2229 0.2 1 197 . 18 THR CB C 70.0360 0.2 1 198 . 18 THR C C 174.5051 0.2 1 199 . 18 THR HA H 4.3692 0.02 1 200 . 18 THR HB H 4.3446 0.02 1 201 . 18 THR CG2 C 21.9022 0.2 1 202 . 18 THR HG2 H 1.2119 0.02 1 203 . 19 GLU N N 122.8300 0.2 1 204 . 19 GLU H H 8.3049 0.02 1 205 . 19 GLU CA C 57.0042 0.2 1 206 . 19 GLU CB C 30.2497 0.2 1 207 . 19 GLU C C 176.0424 0.2 1 208 . 19 GLU HA H 4.3080 0.02 1 209 . 19 GLU HB2 H 2.0701 0.02 2 210 . 19 GLU HB3 H 1.9791 0.02 2 211 . 19 GLU CG C 36.0892 0.2 1 212 . 19 GLU HG2 H 2.3028 0.02 2 213 . 20 ALA N N 124.1900 0.2 1 214 . 20 ALA H H 8.2687 0.02 1 215 . 20 ALA CA C 53.3124 0.2 1 216 . 20 ALA CB C 19.8140 0.2 1 217 . 20 ALA C C 177.5489 0.2 1 218 . 20 ALA HA H 4.2976 0.02 1 219 . 20 ALA HB H 1.3977 0.02 1 220 . 21 VAL N N 116.6300 0.2 1 221 . 21 VAL H H 7.7646 0.02 1 222 . 21 VAL CA C 62.1007 0.2 1 223 . 21 VAL CB C 33.0759 0.2 1 224 . 21 VAL C C 174.8144 0.2 1 225 . 21 VAL HA H 3.9555 0.02 1 226 . 21 VAL HB H 1.9559 0.02 1 227 . 21 VAL CG1 C 21.6457 0.2 2 228 . 21 VAL HG1 H 0.7282 0.02 2 229 . 21 VAL CG2 C 21.3520 0.2 2 230 . 21 VAL HG2 H 0.7740 0.02 2 231 . 22 ASP N N 124.7600 0.2 1 232 . 22 ASP H H 8.3315 0.02 2 233 . 22 ASP CA C 54.1846 0.2 1 234 . 22 ASP CB C 42.4994 0.2 1 235 . 22 ASP C C 176.4006 0.2 1 236 . 22 ASP HA H 4.6479 0.02 1 237 . 22 ASP HB2 H 2.7747 0.02 2 238 . 23 ALA N N 129.5400 0.2 1 239 . 23 ALA H H 8.6267 0.02 1 240 . 23 ALA CA C 55.7005 0.2 1 241 . 23 ALA HA H 3.8576 0.02 1 242 . 23 ALA CB C 18.6357 0.2 1 243 . 23 ALA HB H 1.5738 0.02 1 244 . 23 ALA C C 178.5241 0.2 1 245 . 24 ALA N N 118.6000 0.2 1 246 . 24 ALA H H 8.1560 0.02 1 247 . 24 ALA CA C 55.4000 0.2 1 248 . 24 ALA CB C 17.9687 0.2 1 249 . 24 ALA C C 181.0998 0.2 1 250 . 24 ALA HA H 3.8950 0.02 1 251 . 24 ALA HB H 1.4563 0.02 1 252 . 25 THR N N 115.6900 0.2 1 253 . 25 THR H H 7.8421 0.02 1 254 . 25 THR CA C 67.1047 0.2 1 255 . 25 THR CB C 68.3932 0.2 1 256 . 25 THR C C 175.5254 0.2 1 257 . 25 THR HA H 3.8868 0.02 1 258 . 25 THR HB H 4.4107 0.02 1 259 . 25 THR CG2 C 22.4986 0.2 1 260 . 25 THR HG2 H 1.3872 0.02 1 261 . 26 PHE N N 122.9100 0.2 1 262 . 26 PHE H H 7.7403 0.02 1 263 . 26 PHE CA C 61.6926 0.2 1 264 . 26 PHE CB C 38.3482 0.2 1 265 . 26 PHE C C 175.7664 0.2 1 266 . 26 PHE HA H 3.0083 0.02 1 267 . 26 PHE HB2 H 2.6679 0.02 2 268 . 26 PHE HB3 H 2.5300 0.02 2 269 . 26 PHE CD1 C 131.3970 0.2 3 270 . 26 PHE HD2 H 5.9274 0.02 3 271 . 26 PHE CE1 C 130.3851 0.2 3 272 . 26 PHE HE2 H 6.5862 0.02 3 273 . 26 PHE CZ C 128.1667 0.2 1 274 . 26 PHE HZ H 6.8941 0.02 1 275 . 27 GLU N N 115.9900 0.2 1 276 . 27 GLU H H 8.0812 0.02 1 277 . 27 GLU CA C 60.0689 0.2 1 278 . 27 GLU CB C 29.9267 0.2 1 279 . 27 GLU C C 180.2632 0.2 1 280 . 27 GLU HA H 3.1903 0.02 1 281 . 27 GLU HB2 H 1.8858 0.02 2 282 . 27 GLU HB3 H 1.8498 0.02 2 283 . 27 GLU CG C 36.1875 0.2 1 284 . 27 GLU HG2 H 2.1500 0.02 2 285 . 27 GLU HG3 H 0.7184 0.02 2 286 . 28 LYS N N 118.9400 0.2 1 287 . 28 LYS H H 7.3791 0.02 1 288 . 28 LYS CA C 59.6494 0.2 1 289 . 28 LYS CB C 32.8476 0.2 1 290 . 28 LYS C C 178.4648 0.2 1 291 . 28 LYS HA H 4.1007 0.02 1 292 . 28 LYS HB2 H 1.9818 0.02 2 293 . 28 LYS CG C 25.0418 0.2 1 294 . 28 LYS HG2 H 1.4528 0.02 2 295 . 28 LYS HG3 H 1.6316 0.02 2 296 . 28 LYS CD C 29.7289 0.2 1 297 . 28 LYS HD2 H 1.6990 0.02 2 298 . 28 LYS CE C 42.3745 0.2 1 299 . 28 LYS HE2 H 2.9905 0.02 2 300 . 29 VAL N N 122.0700 0.2 1 301 . 29 VAL H H 8.1733 0.02 1 302 . 29 VAL CA C 66.4397 0.2 1 303 . 29 VAL CB C 31.3592 0.2 1 304 . 29 VAL C C 179.0742 0.2 1 305 . 29 VAL HA H 3.5602 0.02 1 306 . 29 VAL HB H 1.5857 0.02 1 307 . 29 VAL CG1 C 19.7865 0.2 1 308 . 29 VAL HG1 H 0.4509 0.02 1 309 . 29 VAL CG2 C 22.8318 0.2 1 310 . 29 VAL HG2 H 0.7231 0.02 1 311 . 30 VAL N N 119.5000 0.2 1 312 . 30 VAL H H 7.4681 0.02 1 313 . 30 VAL CA C 67.3359 0.2 1 314 . 30 VAL CB C 31.9514 0.2 1 315 . 30 VAL C C 176.8404 0.2 1 316 . 30 VAL HA H 3.3024 0.02 1 317 . 30 VAL HB H 1.7968 0.02 1 318 . 30 VAL CG1 C 23.2778 0.2 1 319 . 30 VAL HG1 H 0.2739 0.02 1 320 . 30 VAL CG2 C 22.0940 0.2 1 321 . 30 VAL HG2 H 0.5719 0.02 1 322 . 31 LYS N N 119.5500 0.2 1 323 . 31 LYS H H 7.7771 0.02 1 324 . 31 LYS CA C 60.8333 0.2 1 325 . 31 LYS CB C 33.4376 0.2 1 326 . 31 LYS C C 178.2777 0.2 1 327 . 31 LYS HA H 3.7728 0.02 1 328 . 31 LYS HB2 H 2.1459 0.02 2 329 . 31 LYS HB3 H 1.9616 0.02 2 330 . 31 LYS CG C 25.3631 0.2 1 331 . 31 LYS HG2 H 1.6160 0.02 2 332 . 31 LYS CD C 30.3898 0.2 1 333 . 31 LYS HD2 H 1.9594 0.02 2 334 . 31 LYS HD3 H 1.9195 0.02 2 335 . 31 LYS CE C 42.4646 0.2 1 336 . 31 LYS HE2 H 3.3418 0.02 2 337 . 32 GLN N N 118.5900 0.2 1 338 . 32 GLN H H 8.6584 0.02 1 339 . 32 GLN CA C 59.0317 0.2 1 340 . 32 GLN CB C 28.5303 0.2 1 341 . 32 GLN C C 177.0287 0.2 1 342 . 32 GLN HA H 3.9099 0.02 1 343 . 32 GLN HB2 H 2.1679 0.02 2 344 . 32 GLN HB3 H 2.1094 0.02 2 345 . 32 GLN CG C 33.9422 0.2 1 346 . 32 GLN HG2 H 2.4167 0.02 2 347 . 32 GLN CD C 180.7474 0.2 1 348 . 32 GLN NE2 N 114.9100 0.2 1 349 . 32 GLN HE21 H 7.8574 0.02 2 350 . 32 GLN HE22 H 6.8132 0.02 2 351 . 33 PHE N N 120.2000 0.2 1 352 . 33 PHE H H 7.7721 0.02 1 353 . 33 PHE CA C 61.2934 0.2 1 354 . 33 PHE CB C 38.1421 0.2 1 355 . 33 PHE C C 177.9353 0.2 1 356 . 33 PHE HA H 4.3011 0.02 1 357 . 33 PHE HB2 H 3.1136 0.02 2 358 . 33 PHE CD1 C 132.0672 0.2 3 359 . 33 PHE HD2 H 6.7196 0.02 3 360 . 33 PHE CE1 C 130.3460 0.2 3 361 . 33 PHE HE2 H 6.7480 0.02 3 362 . 33 PHE CZ C 128.2402 0.2 1 363 . 33 PHE HZ H 6.6396 0.02 1 364 . 34 PHE N N 119.0800 0.2 1 365 . 34 PHE H H 7.9191 0.02 1 366 . 34 PHE CA C 64.4010 0.2 1 367 . 34 PHE CB C 37.2459 0.2 1 368 . 34 PHE C C 178.9589 0.2 1 369 . 34 PHE HA H 3.5893 0.02 1 370 . 34 PHE HB2 H 3.0591 0.02 2 371 . 34 PHE HB3 H 2.7138 0.02 2 372 . 34 PHE CD1 C 131.7026 0.2 4 373 . 34 PHE HD2 H 6.7830 0.02 4 374 . 34 PHE CZ C 128.9200 0.2 1 375 . 34 PHE HZ H 6.9493 0.02 1 376 . 35 ASN N N 120.9700 0.2 1 377 . 35 ASN H H 8.9244 0.02 1 378 . 35 ASN CA C 57.3281 0.2 1 379 . 35 ASN CB C 39.1015 0.2 1 380 . 35 ASN C C 179.3107 0.2 1 381 . 35 ASN HA H 4.4802 0.02 1 382 . 35 ASN HB2 H 2.8978 0.02 2 383 . 35 ASN CG C 176.2165 0.2 1 384 . 35 ASN ND2 N 111.3500 0.2 1 385 . 35 ASN HD21 H 7.9346 0.02 2 386 . 35 ASN HD22 H 7.3275 0.02 2 387 . 36 ASP N N 122.4700 0.2 1 388 . 36 ASP H H 9.0338 0.02 1 389 . 36 ASP CA C 57.1156 0.2 1 390 . 36 ASP CB C 40.0736 0.2 1 391 . 36 ASP C C 176.8722 0.2 1 392 . 36 ASP HA H 4.3946 0.02 1 393 . 36 ASP HB2 H 2.7652 0.02 2 394 . 36 ASP HB3 H 2.5805 0.02 2 395 . 36 ASP CG C 179.1425 0.2 1 396 . 37 ASN N N 116.9200 0.2 1 397 . 37 ASN H H 7.3255 0.02 1 398 . 37 ASN CA C 53.8262 0.2 1 399 . 37 ASN CB C 40.8051 0.2 1 400 . 37 ASN C C 174.0342 0.2 1 401 . 37 ASN HA H 4.6553 0.02 1 402 . 37 ASN HB2 H 2.7808 0.02 2 403 . 37 ASN HB3 H 2.1019 0.02 2 404 . 37 ASN CG C 177.4472 0.2 1 405 . 37 ASN ND2 N 115.3200 0.2 1 406 . 37 ASN HD21 H 6.5577 0.02 2 407 . 37 ASN HD22 H 6.1617 0.02 2 408 . 38 GLY N N 106.4800 0.2 1 409 . 38 GLY H H 7.8461 0.02 1 410 . 38 GLY CA C 46.4820 0.2 1 411 . 38 GLY C C 173.8938 0.2 1 412 . 38 GLY HA2 H 4.0884 0.02 2 413 . 38 GLY HA3 H 3.8035 0.02 2 414 . 39 VAL N N 121.4000 0.2 1 415 . 39 VAL H H 8.1132 0.02 1 416 . 39 VAL CA C 61.6306 0.2 1 417 . 39 VAL CB C 34.2609 0.2 1 418 . 39 VAL C C 173.8272 0.2 1 419 . 39 VAL HA H 4.2508 0.02 1 420 . 39 VAL HB H 2.0069 0.02 1 421 . 39 VAL CG1 C 22.4871 0.2 1 422 . 39 VAL HG1 H 0.9174 0.02 1 423 . 39 VAL CG2 C 21.0026 0.2 1 424 . 39 VAL HG2 H 0.8808 0.02 1 425 . 40 ASP N N 126.3200 0.2 1 426 . 40 ASP H H 8.5873 0.02 1 427 . 40 ASP CA C 52.8629 0.2 1 428 . 40 ASP CB C 43.2921 0.2 1 429 . 40 ASP C C 174.7600 0.2 1 430 . 40 ASP HA H 4.8305 0.02 1 431 . 40 ASP HB2 H 2.5644 0.02 2 432 . 40 ASP HB3 H 2.6086 0.02 2 433 . 40 ASP CG C 182.6612 0.2 1 434 . 41 GLY N N 107.5400 0.2 1 435 . 41 GLY H H 7.7806 0.02 1 436 . 41 GLY CA C 46.3458 0.2 1 437 . 41 GLY C C 170.6566 0.2 1 438 . 41 GLY HA2 H 3.9966 0.02 2 439 . 41 GLY HA3 H 3.1515 0.02 2 440 . 42 GLU N N 114.2500 0.2 1 441 . 42 GLU H H 7.2551 0.02 1 442 . 42 GLU CA C 53.6400 0.2 1 443 . 42 GLU CB C 33.8347 0.2 1 444 . 42 GLU C C 174.7708 0.2 1 445 . 42 GLU HA H 4.4590 0.02 1 446 . 42 GLU HB2 H 1.8458 0.02 2 447 . 42 GLU HB3 H 1.6289 0.02 2 448 . 42 GLU CG C 35.0096 0.2 1 449 . 42 GLU HG2 H 2.1449 0.02 2 450 . 42 GLU HG3 H 2.0654 0.02 2 451 . 43 TRP N N 123.0900 0.2 1 452 . 43 TRP H H 8.9390 0.02 1 453 . 43 TRP CA C 57.0217 0.2 1 454 . 43 TRP CB C 30.3088 0.2 1 455 . 43 TRP C C 176.8271 0.2 1 456 . 43 TRP HA H 5.0074 0.02 1 457 . 43 TRP HB2 H 3.2164 0.02 2 458 . 43 TRP HB3 H 2.9574 0.02 2 459 . 43 TRP CZ2 C 113.5111 0.2 1 460 . 43 TRP HZ2 H 6.9309 0.02 1 461 . 43 TRP CD1 C 127.7107 0.2 1 462 . 43 TRP HD1 H 7.5518 0.02 1 463 . 43 TRP CE3 C 120.8830 0.2 1 464 . 43 TRP HE3 H 7.4772 0.02 1 465 . 43 TRP CZ3 C 124.5355 0.2 1 466 . 43 TRP HZ3 H 7.7171 0.02 1 467 . 43 TRP CH2 C 123.9529 0.2 1 468 . 43 TRP HH2 H 7.0410 0.02 1 469 . 43 TRP NE1 N 127.2900 0.2 1 470 . 43 TRP HE1 H 9.9073 0.02 1 471 . 44 THR N N 117.6100 0.2 1 472 . 44 THR H H 9.2451 0.02 1 473 . 44 THR CA C 60.2072 0.2 1 474 . 44 THR CB C 71.7727 0.2 1 475 . 44 THR C C 173.9744 0.2 1 476 . 44 THR HA H 4.7572 0.02 1 477 . 44 THR HB H 4.2249 0.02 1 478 . 44 THR CG2 C 21.5510 0.2 1 479 . 44 THR HG2 H 1.1438 0.02 1 480 . 45 TYR N N 121.5100 0.2 1 481 . 45 TYR H H 8.7686 0.02 1 482 . 45 TYR CA C 60.3941 0.2 1 483 . 45 TYR CB C 39.0593 0.2 1 484 . 45 TYR C C 176.8427 0.2 1 485 . 45 TYR HA H 4.8084 0.02 1 486 . 45 TYR HB2 H 3.1013 0.02 2 487 . 45 TYR HB3 H 2.9050 0.02 2 488 . 45 TYR CD1 C 133.6183 0.2 3 489 . 45 TYR HD1 H 7.2736 0.02 3 490 . 45 TYR CE1 C 118.2056 0.2 3 491 . 45 TYR HE1 H 6.7873 0.02 3 492 . 46 ASP N N 125.0800 0.2 1 493 . 46 ASP H H 8.6859 0.02 1 494 . 46 ASP CA C 53.4527 0.2 1 495 . 46 ASP CB C 42.1461 0.2 1 496 . 46 ASP C C 177.0029 0.2 1 497 . 46 ASP HA H 4.6490 0.02 1 498 . 46 ASP HB2 H 2.7005 0.02 2 499 . 46 ASP HB3 H 2.5088 0.02 2 500 . 46 ASP CG C 179.3883 0.2 1 501 . 47 ASP N N 120.8000 0.2 1 502 . 47 ASP H H 8.4976 0.02 1 503 . 47 ASP CA C 54.6962 0.2 1 504 . 47 ASP CB C 41.3473 0.2 1 505 . 47 ASP C C 175.8414 0.2 1 506 . 47 ASP HA H 4.4970 0.02 1 507 . 47 ASP HB2 H 2.7077 0.02 2 508 . 47 ASP HB3 H 2.5303 0.02 2 509 . 47 ASP CG C 179.1938 0.2 1 510 . 48 ALA N N 127.0100 0.2 1 511 . 48 ALA H H 8.1246 0.02 1 512 . 48 ALA CA C 53.2802 0.2 1 513 . 48 ALA CB C 19.7765 0.2 1 514 . 48 ALA C C 175.6009 0.2 1 515 . 48 ALA HA H 4.2379 0.02 1 516 . 48 ALA HB H 1.5275 0.02 1 517 . 49 THR N N 114.8500 0.2 1 518 . 49 THR H H 8.1358 0.02 1 519 . 49 THR CA C 61.2576 0.2 1 520 . 49 THR CB C 72.3810 0.2 1 521 . 49 THR C C 173.8148 0.2 1 522 . 49 THR HA H 5.1858 0.02 1 523 . 49 THR HB H 3.8490 0.02 1 524 . 49 THR CG2 C 21.8216 0.2 1 525 . 49 THR HG2 H 1.0342 0.02 1 526 . 50 LYS N N 125.1300 0.2 1 527 . 50 LYS H H 8.6800 0.02 1 528 . 50 LYS CA C 55.4187 0.2 1 529 . 50 LYS CB C 36.7303 0.2 1 530 . 50 LYS C C 175.1365 0.2 1 531 . 50 LYS HA H 5.1767 0.02 1 532 . 50 LYS HB2 H 1.6769 0.02 2 533 . 50 LYS HB3 H 1.4539 0.02 2 534 . 50 LYS CG C 26.0601 0.2 1 535 . 50 LYS HG3 H 1.1520 0.02 2 536 . 50 LYS HG2 H 0.4697 0.02 2 537 . 50 LYS CD C 30.6566 0.2 1 538 . 50 LYS HD2 H 1.1520 0.02 2 539 . 50 LYS HD3 H 1.2624 0.02 2 540 . 50 LYS CE C 42.1353 0.2 1 541 . 50 LYS HE2 H 2.3385 0.02 1 542 . 51 THR N N 119.4500 0.2 1 543 . 51 THR H H 9.2719 0.02 1 544 . 51 THR CA C 60.9450 0.2 1 545 . 51 THR CB C 71.3691 0.2 1 546 . 51 THR C C 174.1142 0.2 1 547 . 51 THR HA H 5.8155 0.02 1 548 . 51 THR HB H 3.8333 0.02 1 549 . 51 THR CG2 C 21.9841 0.2 1 550 . 51 THR HG2 H 1.0482 0.02 1 551 . 52 PHE N N 130.2100 0.2 1 552 . 52 PHE H H 8.3661 0.02 1 553 . 52 PHE CA C 59.2456 0.2 1 554 . 52 PHE CB C 37.7582 0.2 1 555 . 52 PHE HA H 3.7822 0.02 1 556 . 52 PHE HB2 H 2.4474 0.02 2 557 . 52 PHE HB3 H 1.0458 0.02 2 558 . 52 PHE CD1 C 131.0118 0.2 3 559 . 52 PHE HD2 H 5.2481 0.02 3 560 . 52 PHE CE1 C 129.5939 0.2 3 561 . 52 PHE HE2 H 6.0492 0.02 3 562 . 52 PHE CZ C 127.6495 0.2 1 563 . 52 PHE HZ H 6.6572 0.02 1 564 . 53 THR N N 127.3960 0.2 1 565 . 53 THR H H 8.1887 0.02 1 566 . 53 THR CA C 61.9079 0.2 1 567 . 53 THR CB C 69.8400 0.2 1 568 . 53 THR C C 173.3540 0.2 5 569 . 53 THR HA H 4.1427 0.02 1 570 . 53 THR HB H 3.8355 0.02 1 571 . 53 THR CG2 C 21.1935 0.2 1 572 . 53 THR HG2 H 1.0100 0.02 1 573 . 54 VAL N N 127.0700 0.2 1 574 . 54 VAL H H 8.1845 0.02 1 575 . 54 VAL CA C 62.6931 0.2 1 576 . 54 VAL CB C 32.6688 0.2 1 577 . 54 VAL C C 176.1476 0.2 1 578 . 54 VAL HA H 3.9396 0.02 1 579 . 54 VAL HB H 1.9118 0.02 1 580 . 54 VAL CG1 C 21.4114 0.2 2 581 . 54 VAL HG1 H 0.8468 0.02 2 582 . 54 VAL CG2 C 21.2899 0.2 2 583 . 54 VAL HG2 H 0.7049 0.02 2 584 . 55 THR N N 121.8900 0.2 1 585 . 55 THR H H 8.3653 0.02 1 586 . 55 THR CA C 62.2612 0.2 1 587 . 55 THR CB C 69.8796 0.2 1 588 . 55 THR C C 173.3910 0.2 1 589 . 55 THR HA H 4.1939 0.02 1 590 . 55 THR HB H 4.0019 0.02 1 591 . 55 THR CG2 C 21.8865 0.2 1 592 . 55 THR HG2 H 1.0830 0.02 1 593 . 56 GLU N N 129.0400 0.2 1 594 . 56 GLU H H 7.9131 0.02 1 595 . 56 GLU CA C 58.0295 0.2 1 596 . 56 GLU CB C 31.3303 0.2 1 597 . 56 GLU C C 180.5595 0.2 1 598 . 56 GLU HA H 4.1543 0.02 1 599 . 56 GLU HB2 H 2.0357 0.02 2 600 . 56 GLU HB3 H 1.8795 0.02 2 601 . 56 GLU CG C 35.8290 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Immunoglobulin G binding protein G chain A' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _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_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 GLN H 2 GLN HA 7.9541 . . 0.5 2 3JHNHA 3 TYR H 3 TYR HA 9.0739 . . 0.5 3 3JHNHA 4 LYS H 4 LYS HA 8.1107 . . 0.5 4 3JHNHA 5 VAL H 5 VAL HA 8.7804 . . 0.5 5 3JHNHA 6 ILE H 6 ILE HA 8.1114 . . 0.5 6 3JHNHA 7 LEU H 7 LEU HA 9.1661 . . 0.5 7 3JHNHA 8 ASN H 8 ASN HA 8.0083 . . 0.5 8 3JHNHA 10 LYS H 10 LYS HA 6.1419 . . 0.5 9 3JHNHA 11 THR H 11 THR HA 7.5615 . . 0.5 10 3JHNHA 12 LEU H 12 LEU HA 6.1915 . . 0.5 11 3JHNHA 13 LYS H 13 LYS HA 7.6864 . . 0.5 12 3JHNHA 14 GLY H 14 GLY HA 5.2470 . . 0.5 13 3JHNHA 15 GLU H 15 GLU HA 7.3572 . . 0.5 14 3JHNHA 16 THR H 16 THR HA 7.2286 . . 0.5 15 3JHNHA 17 THR H 17 THR HA 6.6999 . . 0.5 16 3JHNHA 18 THR H 18 THR HA 8.3375 . . 0.5 17 3JHNHA 19 GLU H 19 GLU HA 7.1665 . . 0.5 18 3JHNHA 21 VAL H 21 VAL HA 7.6695 . . 0.5 19 3JHNHA 24 ALA H 24 ALA HA 4.6887 . . 0.5 20 3JHNHA 25 THR H 25 THR HA 4.9059 . . 0.5 21 3JHNHA 26 PHE H 26 PHE HA 4.0989 . . 0.5 22 3JHNHA 28 LYS H 28 LYS HA 5.5220 . . 0.5 23 3JHNHA 29 VAL H 29 VAL HA 3.7081 . . 0.5 24 3JHNHA 30 VAL H 30 VAL HA 5.2445 . . 0.5 25 3JHNHA 32 GLN H 32 GLN HA 3.9988 . . 0.5 26 3JHNHA 33 PHE H 33 PHE HA 3.8976 . . 0.5 27 3JHNHA 34 PHE H 34 PHE HA 5.3545 . . 0.5 28 3JHNHA 35 ASN H 35 ASN HA 3.5319 . . 0.5 29 3JHNHA 36 ASP H 36 ASP HA 4.1122 . . 0.5 30 3JHNHA 37 ASN H 37 ASN HA 9.7632 . . 0.5 31 3JHNHA 38 GLY H 38 GLY HA 5.1984 . . 0.5 32 3JHNHA 39 VAL H 39 VAL HA 8.0016 . . 0.5 33 3JHNHA 42 GLU H 42 GLU HA 8.2013 . . 0.5 34 3JHNHA 43 TRP H 43 TRP HA 5.6961 . . 0.5 35 3JHNHA 44 THR H 44 THR HA 9.7072 . . 0.5 36 3JHNHA 45 TYR H 45 TYR HA 5.6975 . . 0.5 37 3JHNHA 46 ASP H 46 ASP HA 5.9658 . . 0.5 38 3JHNHA 47 ASP H 47 ASP HA 5.3629 . . 0.5 39 3JHNHA 48 ALA H 48 ALA HA 3.7655 . . 0.5 40 3JHNHA 51 THR H 51 THR HA 8.8869 . . 0.5 41 3JHNHA 52 PHE H 52 PHE HA 6.4453 . . 0.5 42 3JHNHA 54 VAL H 54 VAL HA 5.8622 . . 0.5 43 3JHNHA 55 THR H 55 THR HA 8.3319 . . 0.5 44 3JHNHA 56 GLU H 56 GLU HA 7.2988 . . 0.5 stop_ save_