data_25261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of [GlnB22]-insulin mutant at pH 1.9 ; _BMRB_accession_number 25261 _BMRB_flat_file_name bmr25261.str _Entry_type original _Submission_date 2014-10-02 _Accession_date 2014-10-02 _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 Hexnerova Rozalie . . 2 Krizkova Kvetoslava . . 3 Maletinska Lenka . . 4 Jiracek Jiri . . 5 Brzozowski Andrzej M. . 6 Zakova Lenka . . 7 Veverka Vaclav . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 288 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-13 update BMRB 'update entry citation' 2014-12-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25260 'human insulin at pH 1.9' stop_ _Original_release_date 2016-09-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Study of the GlnB22-Insulin Mutant Responsible for Maturity-Onset Diabetes of the Young ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25423173 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krizkova Kvetoslava . . 2 Veverka Vaclav . . 3 Maletinska Lenka . . 4 Hexnerova Rozalie . . 5 Brzozowski Andrzej . . 6 Jiracek Jiri M. . 7 Zakova Lenka . . stop_ _Journal_abbreviation 'Plos ONE' _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 e112883 _Page_last e112883 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '[GlnB22]-insulin mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2383.700 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC N ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 VAL 4 4 GLU 5 5 GLN 6 6 CYS 7 7 CYS 8 8 THR 9 9 SER 10 10 ILE 11 11 CYS 12 12 SER 13 13 LEU 14 14 TYR 15 15 GLN 16 16 LEU 17 17 GLU 18 18 ASN 19 19 TYR 20 20 CYS 21 21 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 3404.917 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG EQGFFYTPKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 PHE 2 23 VAL 3 24 ASN 4 25 GLN 5 26 HIS 6 27 LEU 7 28 CYS 8 29 GLY 9 30 SER 10 31 HIS 11 32 LEU 12 33 VAL 13 34 GLU 14 35 ALA 15 36 LEU 16 37 TYR 17 38 LEU 18 39 VAL 19 40 CYS 20 41 GLY 21 42 GLU 22 43 GLN 23 44 GLY 24 45 PHE 25 46 PHE 26 47 TYR 27 48 THR 28 49 PRO 29 50 LYS 30 51 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . 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 $entity_1 0.2 mM 'natural abundance' $entity_2 0.2 mM 'natural abundance' 'acetic acid' 20 % '[U-99% 2H]' H2O 95 % 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Yasara _Saveframe_category software _Name Yasara _Version . loop_ _Vendor _Address _Electronic_address n/a . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 1.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 1 GLY HA2 H 4.021 0.015 2 2 1 1 GLY HA3 H 4.021 0.015 2 3 2 2 ILE H H 8.521 0.015 1 4 2 2 ILE HA H 3.993 0.015 1 5 2 2 ILE HB H 1.369 0.015 1 6 2 2 ILE HG12 H 1.215 0.015 2 7 2 2 ILE HG13 H 0.997 0.015 2 8 2 2 ILE HG2 H 0.803 0.015 1 9 2 2 ILE HD1 H 0.683 0.015 1 10 3 3 VAL H H 8.136 0.015 1 11 3 3 VAL HA H 3.7 0.015 1 12 3 3 VAL HB H 1.941 0.015 1 13 3 3 VAL HG1 H 0.944 0.015 2 14 3 3 VAL HG2 H 0.897 0.015 2 15 4 4 GLU H H 8.316 0.015 1 16 4 4 GLU HA H 4.262 0.015 1 17 4 4 GLU HB2 H 2.166 0.015 2 18 4 4 GLU HB3 H 2.099 0.015 2 19 4 4 GLU HG2 H 2.505 0.015 2 20 4 4 GLU HG3 H 2.505 0.015 2 21 5 5 GLN H H 8.315 0.015 1 22 5 5 GLN HA H 4.126 0.015 1 23 5 5 GLN HB2 H 2.114 0.015 2 24 5 5 GLN HB3 H 2.114 0.015 2 25 5 5 GLN HG2 H 2.424 0.015 2 26 5 5 GLN HG3 H 2.424 0.015 2 27 6 6 CYS H H 8.315 0.015 1 28 6 6 CYS HA H 4.412 0.015 1 29 6 6 CYS HB2 H 2.901 0.015 2 30 6 6 CYS HB3 H 3.354 0.015 2 31 7 7 CYS H H 8.308 0.015 1 32 7 7 CYS HA H 4.869 0.015 1 33 7 7 CYS HB2 H 3.326 0.015 2 34 7 7 CYS HB3 H 3.764 0.015 2 35 8 8 THR H H 8.217 0.015 1 36 8 8 THR HA H 4.111 0.015 1 37 8 8 THR HB H 4.427 0.015 1 38 8 8 THR HG2 H 1.267 0.015 1 39 9 9 SER HA H 4.782 0.015 1 40 9 9 SER HB2 H 4.054 0.015 2 41 9 9 SER HB3 H 3.911 0.015 2 42 10 10 ILE H H 7.846 0.015 1 43 10 10 ILE HA H 4.368 0.015 1 44 10 10 ILE HB H 1.593 0.015 1 45 10 10 ILE HG12 H 1.114 0.015 2 46 10 10 ILE HG13 H 0.483 0.015 2 47 10 10 ILE HG2 H 0.668 0.015 1 48 10 10 ILE HD1 H 0.544 0.015 1 49 11 11 CYS HB3 H 3.228 0.015 2 50 12 12 SER H H 8.768 0.015 1 51 12 12 SER HA H 4.611 0.015 1 52 12 12 SER HB2 H 4.312 0.015 2 53 12 12 SER HB3 H 4.017 0.015 2 54 13 13 LEU H H 8.616 0.015 1 55 13 13 LEU HA H 3.879 0.015 1 56 13 13 LEU HB2 H 1.429 0.015 2 57 13 13 LEU HB3 H 1.356 0.015 2 58 13 13 LEU HG H 1.38 0.015 1 59 13 13 LEU HD1 H 0.81 0.015 2 60 13 13 LEU HD2 H 0.752 0.015 2 61 14 14 TYR H H 7.497 0.015 1 62 14 14 TYR HA H 4.2 0.015 1 63 14 14 TYR HB2 H 3.013 0.015 2 64 14 14 TYR HB3 H 2.917 0.015 2 65 14 14 TYR HD1 H 7.072 0.015 3 66 14 14 TYR HD2 H 7.072 0.015 3 67 14 14 TYR HE1 H 6.842 0.015 3 68 14 14 TYR HE2 H 6.842 0.015 3 69 15 15 GLN H H 7.583 0.015 1 70 15 15 GLN HA H 4.009 0.015 1 71 15 15 GLN HB2 H 2.39 0.015 2 72 15 15 GLN HB3 H 2.055 0.015 2 73 15 15 GLN HG2 H 2.453 0.015 2 74 15 15 GLN HG3 H 2.423 0.015 2 75 15 15 GLN HE21 H 7.501 0.015 2 76 15 15 GLN HE22 H 6.952 0.015 2 77 16 16 LEU H H 8.117 0.015 1 78 16 16 LEU HA H 4.201 0.015 1 79 16 16 LEU HB2 H 1.917 0.015 2 80 16 16 LEU HB3 H 1.635 0.015 2 81 16 16 LEU HG H 1.753 0.015 1 82 16 16 LEU HD1 H 0.875 0.015 2 83 16 16 LEU HD2 H 0.833 0.015 2 84 17 17 GLU H H 8.096 0.015 1 85 17 17 GLU HA H 4.195 0.015 1 86 17 17 GLU HB2 H 2.135 0.015 2 87 17 17 GLU HB3 H 2.066 0.015 2 88 17 17 GLU HG2 H 2.58 0.015 2 89 17 17 GLU HG3 H 2.361 0.015 2 90 18 18 ASN H H 7.457 0.015 1 91 18 18 ASN HA H 4.494 0.015 1 92 18 18 ASN HB2 H 2.619 0.015 2 93 18 18 ASN HB3 H 2.553 0.015 2 94 18 18 ASN HD21 H 7.168 0.015 2 95 18 18 ASN HD22 H 6.547 0.015 2 96 19 19 TYR H H 7.942 0.015 1 97 19 19 TYR HA H 4.501 0.015 1 98 19 19 TYR HB2 H 3.339 0.015 2 99 19 19 TYR HB3 H 3.016 0.015 2 100 19 19 TYR HD1 H 7.333 0.015 3 101 19 19 TYR HD2 H 7.333 0.015 3 102 19 19 TYR HE1 H 6.773 0.015 3 103 19 19 TYR HE2 H 6.773 0.015 3 104 20 20 CYS H H 7.518 0.015 1 105 20 20 CYS HA H 4.771 0.015 1 106 20 20 CYS HB2 H 2.852 0.015 2 107 20 20 CYS HB3 H 3.275 0.015 2 108 21 21 ASN H H 8.257 0.015 1 109 21 21 ASN HA H 4.751 0.015 1 110 21 21 ASN HB2 H 2.867 0.015 2 111 21 21 ASN HB3 H 2.763 0.015 2 112 21 21 ASN HD21 H 7.507 0.015 2 113 21 21 ASN HD22 H 6.787 0.015 2 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 22 1 PHE HA H 4.281 0.015 1 2 22 1 PHE HB2 H 3.179 0.015 2 3 22 1 PHE HB3 H 3.179 0.015 2 4 22 1 PHE HD1 H 7.232 0.015 3 5 22 1 PHE HD2 H 7.232 0.015 3 6 22 1 PHE HE1 H 7.37 0.015 3 7 22 1 PHE HE2 H 7.37 0.015 3 8 22 1 PHE HZ H 7.299 0.015 1 9 23 2 VAL H H 8.152 0.015 1 10 23 2 VAL HA H 4.15 0.015 1 11 23 2 VAL HB H 1.915 0.015 1 12 23 2 VAL HG1 H 0.869 0.015 2 13 23 2 VAL HG2 H 0.869 0.015 2 14 24 3 ASN H H 8.498 0.015 1 15 24 3 ASN HA H 4.74 0.015 1 16 24 3 ASN HB2 H 2.738 0.015 2 17 24 3 ASN HB3 H 2.738 0.015 2 18 24 3 ASN HD21 H 7.544 0.015 2 19 24 3 ASN HD22 H 6.926 0.015 2 20 25 4 GLN H H 8.437 0.015 1 21 25 4 GLN HA H 4.508 0.015 1 22 25 4 GLN HB2 H 2.111 0.015 2 23 25 4 GLN HB3 H 1.936 0.015 2 24 25 4 GLN HG2 H 2.281 0.015 2 25 25 4 GLN HG3 H 2.168 0.015 2 26 26 5 HIS H H 8.659 0.015 1 27 26 5 HIS HA H 4.491 0.015 1 28 26 5 HIS HB2 H 3.559 0.015 2 29 26 5 HIS HB3 H 3.271 0.015 2 30 26 5 HIS HD2 H 7.405 0.015 1 31 26 5 HIS HE1 H 8.603 0.015 1 32 27 6 LEU H H 8.967 0.015 1 33 27 6 LEU HA H 4.533 0.015 1 34 27 6 LEU HB2 H 1.784 0.015 2 35 27 6 LEU HB3 H 0.917 0.015 2 36 27 6 LEU HG H 1.633 0.015 1 37 27 6 LEU HD1 H 0.757 0.015 2 38 27 6 LEU HD2 H 0.757 0.015 2 39 28 7 CYS H H 8.355 0.015 1 40 28 7 CYS HA H 5.002 0.015 1 41 28 7 CYS HB2 H 3.244 0.015 2 42 28 7 CYS HB3 H 2.982 0.015 2 43 29 8 GLY H H 9.232 0.015 1 44 29 8 GLY HA2 H 4.023 0.015 2 45 29 8 GLY HA3 H 3.877 0.015 2 46 30 9 SER H H 9.062 0.015 1 47 30 9 SER HA H 4.163 0.015 1 48 30 9 SER HB2 H 4.038 0.015 2 49 30 9 SER HB3 H 3.916 0.015 2 50 31 10 HIS H H 8.051 0.015 1 51 31 10 HIS HA H 4.556 0.015 1 52 31 10 HIS HB2 H 3.586 0.015 2 53 31 10 HIS HB3 H 3.336 0.015 2 54 31 10 HIS HD2 H 7.487 0.015 1 55 31 10 HIS HE1 H 8.702 0.015 1 56 32 11 LEU H H 7.174 0.015 1 57 32 11 LEU HA H 4.068 0.015 1 58 32 11 LEU HB2 H 1.905 0.015 2 59 32 11 LEU HB3 H 1.289 0.015 2 60 32 11 LEU HG H 1.377 0.015 1 61 32 11 LEU HD1 H 0.779 0.015 2 62 32 11 LEU HD2 H 0.829 0.015 2 63 33 12 VAL H H 7.233 0.015 1 64 33 12 VAL HA H 3.428 0.015 1 65 33 12 VAL HB H 2.066 0.015 1 66 33 12 VAL HG1 H 0.971 0.015 2 67 33 12 VAL HG2 H 0.921 0.015 2 68 34 13 GLU H H 7.958 0.015 1 69 34 13 GLU HA H 4.13 0.015 1 70 34 13 GLU HB2 H 2.18 0.015 2 71 34 13 GLU HB3 H 2.118 0.015 2 72 34 13 GLU HG2 H 2.559 0.015 2 73 34 13 GLU HG3 H 2.559 0.015 2 74 35 14 ALA H H 7.791 0.015 1 75 35 14 ALA HA H 4.134 0.015 1 76 35 14 ALA HB H 1.518 0.015 1 77 36 15 LEU H H 8.106 0.015 1 78 36 15 LEU HA H 3.991 0.015 1 79 36 15 LEU HB2 H 1.551 0.015 2 80 36 15 LEU HB3 H 1.571 0.015 2 81 36 15 LEU HG H 1.178 0.015 1 82 36 15 LEU HD1 H 0.743 0.015 2 83 36 15 LEU HD2 H 0.61 0.015 2 84 37 16 TYR H H 8.122 0.015 1 85 37 16 TYR HA H 4.26 0.015 1 86 37 16 TYR HB2 H 3.135 0.015 2 87 37 16 TYR HB3 H 3.135 0.015 2 88 37 16 TYR HD1 H 7.106 0.015 3 89 37 16 TYR HD2 H 7.106 0.015 3 90 37 16 TYR HE1 H 6.773 0.015 3 91 37 16 TYR HE2 H 6.773 0.015 3 92 38 17 LEU H H 7.841 0.015 1 93 38 17 LEU HA H 4.138 0.015 1 94 38 17 LEU HB2 H 1.931 0.015 2 95 38 17 LEU HB3 H 1.682 0.015 2 96 38 17 LEU HG H 1.837 0.015 1 97 38 17 LEU HD1 H 0.927 0.015 2 98 38 17 LEU HD2 H 0.927 0.015 2 99 39 18 VAL H H 8.465 0.015 1 100 39 18 VAL HA H 3.924 0.015 1 101 39 18 VAL HB H 2.141 0.015 1 102 39 18 VAL HG1 H 1.04 0.015 2 103 39 18 VAL HG2 H 0.917 0.015 2 104 40 19 CYS H H 8.691 0.015 1 105 40 19 CYS HA H 4.805 0.015 1 106 40 19 CYS HB2 H 3.269 0.015 2 107 40 19 CYS HB3 H 2.932 0.015 2 108 41 20 GLY H H 7.764 0.015 1 109 41 20 GLY HA2 H 3.982 0.015 2 110 41 20 GLY HA3 H 3.982 0.015 2 111 42 21 GLU H H 8.216 0.015 1 112 42 21 GLU HA H 4.262 0.015 1 113 42 21 GLU HB2 H 2.171 0.015 2 114 42 21 GLU HB3 H 2.087 0.015 2 115 42 21 GLU HG2 H 2.522 0.015 2 116 42 21 GLU HG3 H 2.489 0.015 2 117 43 22 GLN H H 8.185 0.015 1 118 43 22 GLN HA H 4.284 0.015 1 119 43 22 GLN HB2 H 2.205 0.015 2 120 43 22 GLN HB3 H 2.089 0.015 2 121 43 22 GLN HG2 H 2.427 0.015 2 122 43 22 GLN HG3 H 2.427 0.015 2 123 44 23 GLY H H 7.931 0.015 1 124 44 23 GLY HA2 H 3.946 0.015 2 125 44 23 GLY HA3 H 3.866 0.015 2 126 45 24 PHE H H 7.787 0.015 1 127 45 24 PHE HA H 4.701 0.015 1 128 45 24 PHE HB2 H 3.036 0.015 2 129 45 24 PHE HB3 H 2.922 0.015 2 130 45 24 PHE HD1 H 7.02 0.015 3 131 45 24 PHE HD2 H 7.02 0.015 3 132 45 24 PHE HE1 H 7.173 0.015 3 133 45 24 PHE HE2 H 7.173 0.015 3 134 46 25 PHE H H 8.116 0.015 1 135 46 25 PHE HA H 4.64 0.015 1 136 46 25 PHE HB2 H 3.104 0.015 2 137 46 25 PHE HB3 H 2.97 0.015 2 138 46 25 PHE HD1 H 7.177 0.015 3 139 46 25 PHE HD2 H 7.177 0.015 3 140 46 25 PHE HE1 H 7.293 0.015 3 141 46 25 PHE HE2 H 7.293 0.015 3 142 46 25 PHE HZ H 7.248 0.015 1 143 47 26 TYR H H 7.97 0.015 1 144 47 26 TYR HA H 4.618 0.015 1 145 47 26 TYR HB2 H 2.946 0.015 2 146 47 26 TYR HB3 H 2.946 0.015 2 147 47 26 TYR HD1 H 7.045 0.015 3 148 47 26 TYR HD2 H 7.045 0.015 3 149 47 26 TYR HE1 H 6.778 0.015 3 150 47 26 TYR HE2 H 6.778 0.015 3 151 48 27 THR H H 7.839 0.015 1 152 48 27 THR HA H 4.571 0.015 1 153 48 27 THR HB H 4.081 0.015 1 154 48 27 THR HG2 H 1.209 0.015 1 155 49 28 PRO HA H 4.362 0.015 1 156 49 28 PRO HB2 H 2.27 0.015 2 157 49 28 PRO HB3 H 2.022 0.015 2 158 49 28 PRO HG2 H 1.946 0.015 2 159 49 28 PRO HG3 H 1.946 0.015 2 160 49 28 PRO HD2 H 3.67 0.015 2 161 49 28 PRO HD3 H 3.67 0.015 2 162 50 29 LYS H H 8.274 0.015 1 163 50 29 LYS HA H 4.412 0.015 1 164 50 29 LYS HB2 H 1.89 0.015 2 165 50 29 LYS HB3 H 1.791 0.015 2 166 50 29 LYS HG2 H 1.706 0.015 2 167 50 29 LYS HG3 H 1.706 0.015 2 168 50 29 LYS HD2 H 1.497 0.015 2 169 50 29 LYS HD3 H 1.497 0.015 2 170 50 29 LYS HE2 H 3.016 0.015 2 171 50 29 LYS HE3 H 3.016 0.015 2 172 51 30 THR H H 8.061 0.015 1 173 51 30 THR HA H 4.482 0.015 1 174 51 30 THR HB H 4.415 0.015 1 175 51 30 THR HG2 H 1.196 0.015 1 stop_ save_