data_36258 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Glargine insulin in 20% acetic acid-d4 (pH 1.9) ; _BMRB_accession_number 36258 _BMRB_flat_file_name bmr36258.str _Entry_type original _Submission_date 2019-05-28 _Accession_date 2019-05-28 _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 Ratha B. N. . 2 Kar R. K. . 3 Bhunia A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 277 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-15 original BMRB . stop_ _Original_release_date 2020-05-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Details of a Salt Bridge and Its Role in Insulin Fibrillation by NMR and Raman Spectroscopic Analysis. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31958230 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ratha B. N. . 2 Kar R. K. . 3 Bednarikova Z. . . 4 Gazova Z. . . 5 Kotler S. A. . 6 Raha S. . . 7 De S. . . 8 Maiti N. C. . 9 Bhunia A. . . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 124 _Journal_issue 7 _Journal_ASTM JPCBFK _Journal_ISSN 1089-5647 _Journal_CSD 1278 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1125 _Page_last 1136 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Glargine Insulin Chain-A, Glargine insulin Chain-B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 2326.647 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC G ; 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 GLY 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 3748.340 _Mol_thiol_state 'free and disulfide bound' _Details . _Residue_count 32 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKTRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 VAL 3 3 ASN 4 4 GLN 5 5 HIS 6 6 LEU 7 7 CYS 8 8 GLY 9 9 SER 10 10 HIS 11 11 LEU 12 12 VAL 13 13 GLU 14 14 ALA 15 15 LEU 16 16 TYR 17 17 LEU 18 18 VAL 19 19 CYS 20 20 GLY 21 21 GLU 22 22 ARG 23 23 GLY 24 24 PHE 25 25 PHE 26 26 TYR 27 27 THR 28 28 PRO 29 29 LYS 30 30 THR 31 31 ARG 32 32 ARG 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 . 32630 . . . . $entity_2 . 32630 . . . . 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 '350 uM UNLABELLED PEPTIDE CHAIN A, 350 uM UNLABELLED PEPTIDE CHAIN B, 20% acetic acid/d4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 350 uM 'natural abundance' $entity_2 350 uM 'natural abundance' 'acetic acid-d4' 20 % [U-2H] H2O 80 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details 'IIT KGP' 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 'ionic strength' 0 . mM pH 1.9 . pD pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Residual methyl group peak of acetic acid/d4' 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 acetate H 1 'methyl carbons' ppm 2.03 internal direct . . . 1.0 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_chemical_shifts_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 $chem_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 4.04 0 2 2 1 1 GLY HA3 H 4.04 0 2 3 2 2 ILE H H 8.526 0.048 1 4 2 2 ILE HA H 3.98 0 1 5 2 2 ILE HB H 1.181 0.028 1 6 2 2 ILE HG12 H 0.77 0.014 1 7 2 2 ILE HG13 H 0.77 0.014 1 8 2 2 ILE HG2 H 0.78 0.014 1 9 2 2 ILE HD1 H 0.62 0.008 1 10 3 3 VAL H H 8.125 0.042 1 11 3 3 VAL HA H 3.65 0 1 12 3 3 VAL HB H 1.917 0 1 13 3 3 VAL HG1 H 0.895 0.026 2 14 3 3 VAL HG2 H 0.919 0 2 15 4 4 GLU H H 8.139 0.02 1 16 4 4 GLU HA H 4.103 0 1 17 4 4 GLU HB2 H 2.093 0 1 18 4 4 GLU HB3 H 2.093 0 1 19 4 4 GLU HG2 H 2.482 0 2 20 4 4 GLU HG3 H 2.482 0 2 21 5 5 GLN H H 8.322 0.023 1 22 5 5 GLN HA H 4.063 0 1 23 5 5 GLN HB2 H 2.106 0 2 24 5 5 GLN HB3 H 2.106 0 2 25 5 5 GLN HG2 H 2.399 0 2 26 5 5 GLN HG3 H 2.399 0 2 27 6 6 CYS H H 8.323 0.001 1 28 6 6 CYS HA H 4.928 0.034 1 29 6 6 CYS HB2 H 2.868 0.01 2 30 6 6 CYS HB3 H 2.868 0.01 2 31 7 7 CYS H H 8.247 0.034 1 32 7 7 CYS HA H 4.884 0.03 1 33 7 7 CYS HB2 H 2.86 0.023 1 34 7 7 CYS HB3 H 3.308 0.023 1 35 8 8 THR H H 8.247 0 1 36 8 8 THR HA H 4.384 0.021 1 37 8 8 THR HB H 4.052 0 1 38 8 8 THR HG2 H 1.239 0 1 39 9 9 SER H H 7.838 0.048 1 40 9 9 SER HA H 4.775 0.03 1 41 9 9 SER HB2 H 3.878 0 2 42 9 9 SER HB3 H 3.878 0 2 43 10 10 ILE H H 7.833 0 1 44 10 10 ILE HA H 4.355 0 1 45 10 10 ILE HB H 1.55 0 1 46 10 10 ILE HG12 H 1.066 0 1 47 10 10 ILE HG13 H 1.066 0 1 48 10 10 ILE HG2 H 0.419 0.047 1 49 10 10 ILE HD1 H 0.629 0 1 50 11 11 CYS H H 9.725 0.014 1 51 11 11 CYS HA H 4.928 0.017 1 52 11 11 CYS HB2 H 3.198 0.03 2 53 11 11 CYS HB3 H 3.198 0.03 2 54 12 12 SER H H 8.757 0.022 1 55 12 12 SER HA H 4.587 0.005 1 56 12 12 SER HB2 H 4.304 0 1 57 12 12 SER HB3 H 3.995 0.001 1 58 13 13 LEU H H 8.632 0 1 59 13 13 LEU HA H 3.841 0.01 1 60 13 13 LEU HB2 H 1.347 0 1 61 13 13 LEU HB3 H 1.347 0 1 62 13 13 LEU HG H 1.317 0.02 1 63 13 13 LEU HD1 H 0.786 0.02 2 64 13 13 LEU HD2 H 0.729 0.02 2 65 14 14 TYR H H 7.499 0.025 1 66 14 14 TYR HA H 4.146 0.002 1 67 14 14 TYR HB2 H 2.981 0 1 68 14 14 TYR HB3 H 2.9 0.002 1 69 14 14 TYR HD1 H 7.032 0.002 1 70 14 14 TYR HD2 H 7.032 0.002 1 71 14 14 TYR HE1 H 6.816 0.002 1 72 14 14 TYR HE2 H 6.816 0.002 1 73 15 15 GLN H H 7.562 0.042 1 74 15 15 GLN HA H 3.985 0.005 1 75 15 15 GLN HB2 H 2.025 0.007 2 76 15 15 GLN HB3 H 2.025 0.007 2 77 15 15 GLN HG2 H 2.388 0.006 2 78 15 15 GLN HG3 H 2.388 0.006 2 79 16 16 LEU H H 8.115 0.004 1 80 16 16 LEU HA H 4.187 0.024 1 81 16 16 LEU HB2 H 1.739 0.007 2 82 16 16 LEU HB3 H 1.739 0.007 2 83 16 16 LEU HG H 1.592 0.004 1 84 16 16 LEU HD1 H 0.998 0.055 2 85 17 17 GLU H H 8.081 0.024 1 86 17 17 GLU HA H 4.24 0 1 87 17 17 GLU HB2 H 2.105 0.001 2 88 17 17 GLU HB3 H 2.105 0.001 2 89 17 17 GLU HG2 H 2.576 0 1 90 17 17 GLU HG3 H 2.323 0.001 1 91 18 18 ASN H H 7.436 0.055 1 92 18 18 ASN HA H 4.479 0.012 1 93 18 18 ASN HB2 H 2.532 0 2 94 18 18 ASN HB3 H 2.625 0 2 95 18 18 ASN HD21 H 7.16 0.012 2 96 18 18 ASN HD22 H 6.531 0.001 2 97 19 19 TYR H H 7.96 0.051 1 98 19 19 TYR HA H 4.459 0.016 1 99 19 19 TYR HB2 H 3.343 0.016 2 100 19 19 TYR HB3 H 2.988 0.002 2 101 19 19 TYR HD1 H 7.349 0.012 1 102 19 19 TYR HD2 H 7.349 0.012 1 103 19 19 TYR HE1 H 6.745 0.001 1 104 19 19 TYR HE2 H 6.745 0.001 1 105 20 20 CYS H H 7.443 0.007 1 106 20 20 CYS HA H 4.994 0.005 1 107 20 20 CYS HB2 H 2.861 0 2 108 20 20 CYS HB3 H 3.178 0 2 stop_ save_ save_assigned_chemical_shifts_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 $chem_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 1 1 PHE HB2 H 3.157 0 1 2 1 1 PHE HB3 H 3.157 0 1 3 2 2 VAL H H 8.259 0.031 1 4 2 2 VAL HA H 4.219 0.006 1 5 2 2 VAL HB H 1.867 0.015 1 6 2 2 VAL HG1 H 0.865 0.015 2 7 2 2 VAL HG2 H 0.859 0.015 2 8 3 3 ASN H H 8.493 0.002 1 9 3 3 ASN HA H 4.714 0.001 1 10 3 3 ASN HB2 H 2.708 0.001 1 11 3 3 ASN HB3 H 2.708 0.001 1 12 4 4 GLN H H 8.493 0.005 1 13 4 4 GLN HA H 4.714 0.017 1 14 4 4 GLN HB2 H 2.094 0.004 1 15 4 4 GLN HB3 H 1.908 0 1 16 4 4 GLN HG2 H 2.248 0.001 2 17 4 4 GLN HG3 H 2.248 0.001 2 18 5 5 HIS H H 8.654 0.024 1 19 5 5 HIS HA H 4.493 0.04 1 20 5 5 HIS HB2 H 3.552 0.005 2 21 5 5 HIS HB3 H 3.251 0.002 2 22 5 5 HIS HD2 H 7.371 0.021 1 23 5 5 HIS HE1 H 8.992 0.002 1 24 6 6 LEU H H 9.001 0.029 1 25 6 6 LEU HA H 4.422 0.015 1 26 6 6 LEU HB2 H 1.766 0 1 27 6 6 LEU HB3 H 1.766 0 1 28 6 6 LEU HG H 1.605 0 1 29 6 6 LEU HD1 H 0.728 0.001 2 30 6 6 LEU HD2 H 0.728 0.001 2 31 7 7 CYS H H 8.355 0.036 1 32 7 7 CYS HA H 4.99 0.044 1 33 7 7 CYS HB2 H 3.224 0 2 34 7 7 CYS HB3 H 2.952 0 2 35 8 8 GLY H H 9.288 0.105 1 36 8 8 GLY HA2 H 3.843 0.029 2 37 8 8 GLY HA3 H 4.001 0.069 2 38 9 9 SER H H 9.111 0.027 1 39 9 9 SER HA H 4.124 0.092 1 40 9 9 SER HB2 H 3.887 0.008 1 41 9 9 SER HB3 H 4.053 0.008 1 42 10 10 HIS H H 8.011 0.009 1 43 10 10 HIS HA H 4.519 0.007 1 44 10 10 HIS HB2 H 3.582 0.109 2 45 10 10 HIS HB3 H 3.302 0.112 2 46 10 10 HIS HD2 H 7.457 0.001 1 47 10 10 HIS HE1 H 8.992 0.002 1 48 11 11 LEU H H 8.356 0.001 1 49 11 11 LEU HA H 4.482 0.048 1 50 11 11 LEU HB2 H 1.606 0 1 51 11 11 LEU HB3 H 1.606 0 1 52 11 11 LEU HD1 H 0.855 0.01 2 53 11 11 LEU HD2 H 0.714 0.016 2 54 12 12 VAL H H 7.079 0.006 1 55 12 12 VAL HA H 3.317 0.01 1 56 12 12 VAL HB H 2.059 0.01 1 57 12 12 VAL HG1 H 0.737 0.017 2 58 12 12 VAL HG2 H 0.942 0.001 2 59 13 13 GLU H H 7.931 0 1 60 13 13 GLU HA H 4.098 0.005 1 61 13 13 GLU HB2 H 2.164 0.016 2 62 13 13 GLU HB3 H 2.164 0.016 2 63 13 13 GLU HG2 H 2.533 0.001 2 64 13 13 GLU HG3 H 2.533 0.001 2 65 14 14 ALA H H 7.739 0.003 1 66 14 14 ALA HA H 4.079 0.005 1 67 14 14 ALA HB H 1.49 0.001 1 68 15 15 LEU H H 8.067 0.002 1 69 15 15 LEU HA H 3.9 0.02 1 70 15 15 LEU HB2 H 1.371 0 1 71 15 15 LEU HB3 H 1.371 0 1 72 15 15 LEU HG H 1.46 0.002 1 73 15 15 LEU HD1 H 0.694 0.002 2 74 15 15 LEU HD2 H 0.953 0.002 2 75 16 16 TYR H H 8.08 0.006 1 76 16 16 TYR HA H 4.226 0.053 1 77 16 16 TYR HB2 H 2.97 0.051 1 78 16 16 TYR HB3 H 2.889 0.032 1 79 17 17 LEU H H 7.852 0.019 1 80 17 17 LEU HA H 4.092 0.018 1 81 17 17 LEU HB2 H 1.916 0 2 82 17 17 LEU HB3 H 1.657 0 2 83 17 17 LEU HG H 1.831 0 1 84 17 17 LEU HD1 H 0.921 0.007 2 85 17 17 LEU HD2 H 0.921 0.007 2 86 18 18 VAL H H 8.532 0.008 1 87 18 18 VAL HA H 3.852 0.002 1 88 18 18 VAL HB H 2.103 0 1 89 18 18 VAL HG1 H 1.015 0 2 90 18 18 VAL HG2 H 0.872 0 2 91 19 19 CYS H H 8.721 0 1 92 19 19 CYS HA H 4.752 0.026 1 93 19 19 CYS HB2 H 2.903 0.004 2 94 19 19 CYS HB3 H 3.278 0.001 2 95 20 20 GLY H H 7.75 0 1 96 20 20 GLY HA2 H 3.929 0 2 97 20 20 GLY HA3 H 3.929 0 2 98 21 21 GLU H H 8.443 0.001 1 99 21 21 GLU HA H 4.231 0.003 1 100 21 21 GLU HB2 H 2.061 0.003 2 101 21 21 GLU HB3 H 2.123 0.003 2 102 21 21 GLU HG2 H 2.52 0.006 2 103 21 21 GLU HG3 H 2.52 0.006 2 104 22 22 ARG H H 7.943 0.044 1 105 22 22 ARG HA H 4.19 0.002 1 106 22 22 ARG HB2 H 1.932 0 2 107 22 22 ARG HB3 H 1.932 0 2 108 22 22 ARG HG2 H 1.779 0.003 2 109 22 22 ARG HG3 H 1.779 0.003 2 110 22 22 ARG HD2 H 3.247 0.004 2 111 22 22 ARG HD3 H 3.247 0.004 2 112 22 22 ARG HE H 7.121 0.005 1 113 23 23 GLY H H 7.748 0.004 1 114 23 23 GLY HA2 H 3.9 0.034 2 115 23 23 GLY HA3 H 3.9 0.034 2 116 24 24 PHE H H 8.246 0.002 1 117 24 24 PHE HA H 4.249 0.017 1 118 24 24 PHE HB2 H 3.106 0.002 2 119 24 24 PHE HB3 H 3.106 0.002 2 120 24 24 PHE HD1 H 6.759 0.002 1 121 24 24 PHE HD2 H 6.759 0.002 1 122 24 24 PHE HE1 H 7.116 0.002 1 123 24 24 PHE HE2 H 7.116 0.002 1 124 25 25 PHE H H 8.247 0.001 1 125 25 25 PHE HA H 4.617 0.022 1 126 25 25 PHE HB2 H 3.134 0 1 127 25 25 PHE HB3 H 2.973 0.012 1 128 25 25 PHE HD1 H 6.903 0 1 129 25 25 PHE HD2 H 6.903 0 1 130 25 25 PHE HE1 H 7.26 0 1 131 25 25 PHE HE2 H 7.26 0 1 132 25 25 PHE HZ H 7.173 0 1 133 26 26 TYR H H 8.015 0.012 1 134 26 26 TYR HA H 4.637 0.012 1 135 26 26 TYR HB2 H 2.949 0 1 136 26 26 TYR HB3 H 2.949 0 1 137 26 26 TYR HD1 H 7.174 0 1 138 26 26 TYR HD2 H 7.174 0 1 139 26 26 TYR HE1 H 6.904 0 1 140 26 26 TYR HE2 H 6.904 0 1 141 27 27 THR H H 7.842 0 1 142 27 27 THR HA H 4.614 0 1 143 27 27 THR HB H 4.091 0 1 144 27 27 THR HG2 H 1.196 0 1 145 28 28 PRO HD2 H 3.651 0 1 146 28 28 PRO HD3 H 3.651 0 1 147 29 29 LYS H H 8.526 0 1 148 29 29 LYS HA H 4.096 0 1 149 29 29 LYS HB2 H 1.839 0 2 150 29 29 LYS HB3 H 1.839 0 2 151 29 29 LYS HG2 H 1.467 0 2 152 29 29 LYS HG3 H 1.467 0 2 153 29 29 LYS HD2 H 1.663 0 2 154 29 29 LYS HD3 H 1.663 0 2 155 29 29 LYS HE2 H 3.123 0 2 156 29 29 LYS HE3 H 3.123 0 2 157 29 29 LYS HZ H 7.803 0.005 1 158 30 30 THR H H 7.98 0.002 1 159 30 30 THR HA H 4.31 0 1 160 30 30 THR HB H 4.008 0 1 161 30 30 THR HG2 H 1.179 0.002 1 162 31 31 ARG H H 8.251 0.044 1 163 31 31 ARG HA H 4.181 0.002 1 164 31 31 ARG HB2 H 1.731 0 2 165 31 31 ARG HB3 H 1.731 0 2 166 31 31 ARG HG2 H 1.634 0.003 2 167 31 31 ARG HG3 H 1.634 0.003 2 168 31 31 ARG HD2 H 3.286 0.004 2 169 31 31 ARG HD3 H 3.286 0.004 2 stop_ save_