data_25615 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of [GlyB24,B27-B29 triazole cross-linked]-insulin analogue at pH 1.9 ; _BMRB_accession_number 25615 _BMRB_flat_file_name bmr25615.str _Entry_type original _Submission_date 2015-05-15 _Accession_date 2015-05-30 _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 Veverka Vaclav . . 2 Hexnerova Rozalie . . 3 Jiracek Jiri . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 289 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25613 'Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 1.9' 25614 'Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 8.0' stop_ _Original_release_date 2016-06-01 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Rational steering of insulin binding specificity by intra-chain chemical crosslinking. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26792393 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vikova Jitka . . 2 Collinsova Michaela . . 3 Kletvikova Emilia . . 4 Budesinsky Milos . . 5 Kaplan Vojtech . . 6 Zakova Lenka . . 7 Veverka Vaclav . . 8 Hexnerova Rozalie . . 9 'Terazona Avino' Roberto . . 10 Strakova Jana . . 11 Selicharova Irena . . 12 Venek Vaclav . . 13 Wright Daniel . . 14 Watson Christopher . . 15 Turkenburg Johan . . 16 Brzozowski Andrzej . . 17 Jiracek Jiri . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19431 _Page_last 19431 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'insulin analogue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label chain_A $chain_A chain_B $chain_B 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_chain_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common chain_A _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_chain_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common chain_B _Molecular_mass 3782.316 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGGFYXPXT ; 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 GLY 25 25 PHE 26 26 TYR 27 27 NVA 28 28 PRO 29 29 HIX 30 30 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NVA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORVALINE _BMRB_code NVA _PDB_code NVA _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_HIX _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 3-(1H-1,2,3-triazol-5-yl)-L-alanine _BMRB_code HIX _PDB_code HIX _Standard_residue_derivative . _Molecular_mass 156.143 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD2 CD2 C . 0 . ? ND1 ND1 N . 0 . ? NE1 NE1 N . 0 . ? NE2 NE2 N . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HD2 HD2 H . 0 . ? HD1 HD1 H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CD2 NE2 ? ? DOUB CD2 CG ? ? DOUB NE2 NE1 ? ? SING CG CB ? ? SING CG ND1 ? ? SING CB CA ? ? SING NE1 ND1 ? ? DOUB O C ? ? SING N CA ? ? SING CA C ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CD2 HD2 ? ? SING ND1 HD1 ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $chain_A . . . . . . $chain_B . . . . . . 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 $chain_A 'chemical synthesis' . . . . . $chain_B '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 $chain_A 1.5 mM 'natural abundance' $chain_B 1.5 mM 'natural abundance' 'd4-acetic acid' 20 % [U-2H] H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 TOCSY' '2D 1H-1H NOESY' 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 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 1 GLY HA2 H 4.034 0.020 2 2 1 1 GLY HA3 H 4.034 0.020 2 3 2 2 ILE H H 8.551 0.020 1 4 2 2 ILE HA H 3.948 0.020 1 5 2 2 ILE HB H 1.199 0.020 1 6 2 2 ILE HG12 H 0.975 0.020 1 7 2 2 ILE HG13 H 0.975 0.020 1 8 2 2 ILE HG2 H 0.796 0.020 1 9 2 2 ILE HD1 H 0.683 0.020 1 10 3 3 VAL H H 8.149 0.020 1 11 3 3 VAL HA H 3.656 0.020 1 12 3 3 VAL HB H 1.942 0.020 1 13 3 3 VAL HG1 H 0.946 0.020 2 14 3 3 VAL HG2 H 0.900 0.020 2 15 4 4 GLU H H 8.138 0.020 1 16 4 4 GLU HA H 4.248 0.020 1 17 4 4 GLU HB2 H 2.122 0.020 2 18 4 4 GLU HB3 H 2.122 0.020 2 19 4 4 GLU HG2 H 2.532 0.020 2 20 4 4 GLU HG3 H 2.532 0.020 2 21 5 5 GLN H H 8.317 0.020 1 22 5 5 GLN HA H 4.098 0.020 1 23 5 5 GLN HB2 H 2.139 0.020 2 24 5 5 GLN HB3 H 2.090 0.020 2 25 5 5 GLN HG2 H 2.509 0.020 2 26 5 5 GLN HG3 H 2.435 0.020 2 27 5 5 GLN HE21 H 7.563 0.020 2 28 5 5 GLN HE22 H 6.931 0.020 2 29 6 6 CYS H H 8.320 0.020 1 30 6 6 CYS HA H 4.954 0.020 1 31 6 6 CYS HB2 H 3.362 0.020 2 32 6 6 CYS HB3 H 2.899 0.020 2 33 7 7 CYS H H 8.316 0.020 1 34 7 7 CYS HA H 4.879 0.020 1 35 7 7 CYS HB2 H 3.812 0.020 2 36 7 7 CYS HB3 H 3.357 0.020 2 37 8 8 THR H H 8.245 0.020 1 38 8 8 THR HA H 4.090 0.020 1 39 8 8 THR HB H 4.437 0.020 1 40 8 8 THR HG2 H 1.275 0.020 1 41 9 9 SER HA H 4.793 0.020 1 42 9 9 SER HB2 H 4.069 0.020 2 43 9 9 SER HB3 H 3.916 0.020 2 44 10 10 ILE H H 7.841 0.020 1 45 10 10 ILE HA H 4.399 0.020 1 46 10 10 ILE HB H 1.581 0.020 1 47 10 10 ILE HG12 H 1.107 0.020 2 48 10 10 ILE HG13 H 0.455 0.020 2 49 10 10 ILE HG2 H 0.666 0.020 1 50 10 10 ILE HD1 H 0.541 0.020 1 51 11 11 CYS H H 9.712 0.020 1 52 11 11 CYS HA H 4.945 0.020 1 53 11 11 CYS HB2 H 3.233 0.020 2 54 12 12 SER H H 8.783 0.020 1 55 12 12 SER HA H 4.619 0.020 1 56 12 12 SER HB2 H 4.332 0.020 2 57 12 12 SER HB3 H 4.026 0.020 2 58 13 13 LEU H H 8.655 0.020 1 59 13 13 LEU HA H 3.886 0.020 1 60 13 13 LEU HB2 H 1.373 0.020 2 61 13 13 LEU HB3 H 1.373 0.020 2 62 13 13 LEU HG H 1.428 0.020 1 63 13 13 LEU HD1 H 0.820 0.020 2 64 13 13 LEU HD2 H 0.761 0.020 2 65 14 14 TYR H H 7.530 0.020 1 66 14 14 TYR HA H 4.188 0.020 1 67 14 14 TYR HB2 H 3.007 0.020 2 68 14 14 TYR HB3 H 2.929 0.020 2 69 14 14 TYR HD1 H 7.068 0.020 3 70 14 14 TYR HD2 H 7.068 0.020 3 71 14 14 TYR HE1 H 6.847 0.020 3 72 14 14 TYR HE2 H 6.847 0.020 3 73 15 15 GLN H H 7.594 0.020 1 74 15 15 GLN HA H 3.998 0.020 1 75 15 15 GLN HB2 H 2.412 0.020 2 76 15 15 GLN HB3 H 2.044 0.020 2 77 15 15 GLN HG2 H 2.468 0.020 2 78 15 15 GLN HG3 H 2.419 0.020 2 79 15 15 GLN HE21 H 7.519 0.020 2 80 15 15 GLN HE22 H 6.979 0.020 2 81 16 16 LEU HA H 4.202 0.020 1 82 16 16 LEU HB2 H 1.934 0.020 2 83 16 16 LEU HB3 H 1.668 0.020 2 84 16 16 LEU HG H 1.756 0.020 1 85 16 16 LEU HD1 H 0.905 0.020 2 86 16 16 LEU HD2 H 0.841 0.020 2 87 17 17 GLU H H 8.130 0.020 1 88 17 17 GLU HA H 4.183 0.020 1 89 17 17 GLU HB2 H 2.141 0.020 2 90 17 17 GLU HB3 H 2.038 0.020 2 91 17 17 GLU HG2 H 2.609 0.020 2 92 17 17 GLU HG3 H 2.341 0.020 2 93 18 18 ASN H H 7.474 0.020 1 94 18 18 ASN HA H 4.494 0.020 1 95 18 18 ASN HB2 H 2.618 0.020 2 96 18 18 ASN HB3 H 2.548 0.020 2 97 18 18 ASN HD21 H 7.173 0.020 2 98 18 18 ASN HD22 H 6.541 0.020 2 99 19 19 TYR H H 7.931 0.020 1 100 19 19 TYR HA H 4.536 0.020 1 101 19 19 TYR HB2 H 3.345 0.020 2 102 19 19 TYR HB3 H 3.039 0.020 2 103 19 19 TYR HD1 H 7.341 0.020 3 104 19 19 TYR HD2 H 7.341 0.020 3 105 19 19 TYR HE1 H 6.783 0.020 3 106 19 19 TYR HE2 H 6.783 0.020 3 107 20 20 CYS H H 7.506 0.020 1 108 20 20 CYS HA H 4.749 0.020 1 109 20 20 CYS HB2 H 3.325 0.020 2 110 20 20 CYS HB3 H 2.900 0.020 2 111 21 21 ASN H H 8.282 0.020 1 112 21 21 ASN HA H 4.753 0.020 1 113 21 21 ASN HB2 H 2.891 0.020 2 114 21 21 ASN HB3 H 2.799 0.020 2 115 21 21 ASN HD21 H 7.514 0.020 2 116 21 21 ASN HD22 H 6.825 0.020 2 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 chain_B _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 HA H 4.290 0.020 1 2 1 1 PHE HB2 H 3.185 0.020 2 3 1 1 PHE HB3 H 3.185 0.020 2 4 1 1 PHE HD1 H 7.237 0.020 3 5 1 1 PHE HD2 H 7.237 0.020 3 6 1 1 PHE HE1 H 7.375 0.020 3 7 1 1 PHE HE2 H 7.375 0.020 3 8 1 1 PHE HZ H 7.307 0.020 1 9 2 2 VAL H H 8.180 0.020 1 10 2 2 VAL HA H 4.155 0.020 1 11 2 2 VAL HB H 1.921 0.020 1 12 2 2 VAL HG1 H 0.876 0.020 2 13 2 2 VAL HG2 H 0.876 0.020 2 14 3 3 ASN H H 8.514 0.020 1 15 3 3 ASN HA H 4.748 0.020 1 16 3 3 ASN HB2 H 2.746 0.020 2 17 3 3 ASN HB3 H 2.746 0.020 2 18 3 3 ASN HD21 H 7.564 0.020 2 19 3 3 ASN HD22 H 6.944 0.020 2 20 4 4 GLN H H 8.459 0.020 1 21 4 4 GLN HA H 4.518 0.020 1 22 4 4 GLN HB2 H 2.180 0.020 2 23 4 4 GLN HB3 H 1.941 0.020 2 24 4 4 GLN HG2 H 2.287 0.020 2 25 4 4 GLN HG3 H 2.133 0.020 2 26 4 4 GLN HE21 H 7.376 0.020 2 27 4 4 GLN HE22 H 6.834 0.020 2 28 5 5 HIS H H 8.667 0.020 1 29 5 5 HIS HA H 4.482 0.020 1 30 5 5 HIS HB2 H 3.575 0.020 2 31 5 5 HIS HB3 H 3.282 0.020 2 32 5 5 HIS HD2 H 7.424 0.020 1 33 5 5 HIS HE1 H 8.607 0.020 1 34 6 6 LEU H H 9.015 0.020 1 35 6 6 LEU HA H 4.543 0.020 1 36 6 6 LEU HB2 H 1.792 0.020 2 37 6 6 LEU HB3 H 1.792 0.020 2 38 6 6 LEU HG H 1.635 0.020 1 39 6 6 LEU HD1 H 0.931 0.020 2 40 6 6 LEU HD2 H 0.759 0.020 2 41 7 7 CYS H H 8.364 0.020 1 42 7 7 CYS HA H 5.018 0.020 1 43 7 7 CYS HB2 H 3.246 0.020 2 44 7 7 CYS HB3 H 2.982 0.020 2 45 8 8 GLY H H 9.300 0.020 1 46 8 8 GLY HA2 H 4.030 0.020 2 47 8 8 GLY HA3 H 3.874 0.020 2 48 9 9 SER H H 9.105 0.020 1 49 9 9 SER HA H 4.156 0.020 1 50 9 9 SER HB2 H 3.924 0.020 2 51 9 9 SER HB3 H 3.924 0.020 2 52 10 10 HIS H H 8.050 0.020 1 53 10 10 HIS HA H 4.561 0.020 1 54 10 10 HIS HB2 H 3.619 0.020 2 55 10 10 HIS HB3 H 3.346 0.020 2 56 10 10 HIS HD2 H 7.498 0.020 1 57 10 10 HIS HE1 H 8.712 0.020 1 58 11 11 LEU H H 7.136 0.020 1 59 11 11 LEU HA H 4.072 0.020 1 60 11 11 LEU HB2 H 1.939 0.020 2 61 11 11 LEU HB3 H 1.394 0.020 2 62 11 11 LEU HG H 1.287 0.020 1 63 11 11 LEU HD1 H 0.840 0.020 2 64 11 11 LEU HD2 H 0.793 0.020 2 65 12 12 VAL H H 7.255 0.020 1 66 12 12 VAL HA H 3.443 0.020 1 67 12 12 VAL HB H 2.084 0.020 1 68 12 12 VAL HG1 H 0.990 0.020 2 69 12 12 VAL HG2 H 0.931 0.020 2 70 13 13 GLU H H 8.001 0.020 1 71 13 13 GLU HA H 4.133 0.020 1 72 13 13 GLU HB2 H 2.199 0.020 2 73 13 13 GLU HB3 H 2.128 0.020 2 74 13 13 GLU HG2 H 2.570 0.020 2 75 13 13 GLU HG3 H 2.570 0.020 2 76 14 14 ALA H H 7.841 0.020 1 77 14 14 ALA HA H 4.136 0.020 1 78 14 14 ALA HB H 1.536 0.020 1 79 15 15 LEU H H 8.152 0.020 1 80 15 15 LEU HA H 4.006 0.020 1 81 15 15 LEU HB2 H 1.642 0.020 2 82 15 15 LEU HB3 H 1.630 0.020 2 83 15 15 LEU HG H 1.270 0.020 1 84 15 15 LEU HD1 H 0.669 0.020 2 85 15 15 LEU HD2 H 0.773 0.020 2 86 16 16 TYR H H 8.153 0.020 1 87 16 16 TYR HA H 4.224 0.020 1 88 16 16 TYR HB2 H 3.156 0.020 2 89 16 16 TYR HB3 H 3.156 0.020 2 90 16 16 TYR HD1 H 7.115 0.020 3 91 16 16 TYR HD2 H 7.115 0.020 3 92 16 16 TYR HE1 H 6.789 0.020 3 93 16 16 TYR HE2 H 6.789 0.020 3 94 17 17 LEU H H 7.906 0.020 1 95 17 17 LEU HA H 4.124 0.020 1 96 17 17 LEU HB2 H 1.943 0.020 2 97 17 17 LEU HB3 H 1.691 0.020 2 98 17 17 LEU HG H 1.849 0.020 1 99 17 17 LEU HD1 H 0.945 0.020 2 100 17 17 LEU HD2 H 0.945 0.020 2 101 18 18 VAL H H 8.536 0.020 1 102 18 18 VAL HA H 3.936 0.020 1 103 18 18 VAL HB H 2.165 0.020 1 104 18 18 VAL HG1 H 1.056 0.020 2 105 18 18 VAL HG2 H 0.931 0.020 2 106 19 19 CYS H H 8.721 0.020 1 107 19 19 CYS HA H 4.790 0.020 1 108 19 19 CYS HB2 H 3.226 0.020 2 109 19 19 CYS HB3 H 2.915 0.020 2 110 20 20 GLY H H 7.834 0.020 1 111 20 20 GLY HA2 H 3.958 0.020 2 112 20 20 GLY HA3 H 3.958 0.020 2 113 21 21 GLU H H 8.086 0.020 1 114 21 21 GLU HA H 4.324 0.020 1 115 21 21 GLU HB2 H 2.184 0.020 2 116 21 21 GLU HB3 H 2.076 0.020 2 117 21 21 GLU HG2 H 2.527 0.020 2 118 21 21 GLU HG3 H 2.468 0.020 2 119 22 22 ARG H H 8.013 0.020 1 120 22 22 ARG HA H 4.403 0.020 1 121 22 22 ARG HB2 H 2.006 0.020 2 122 22 22 ARG HB3 H 1.857 0.020 2 123 22 22 ARG HG2 H 1.715 0.020 2 124 22 22 ARG HG3 H 1.700 0.020 2 125 22 22 ARG HD2 H 3.231 0.020 2 126 22 22 ARG HD3 H 3.231 0.020 2 127 23 23 GLY H H 8.170 0.020 1 128 23 23 GLY HA2 H 4.066 0.020 2 129 23 23 GLY HA3 H 3.967 0.020 2 130 24 24 GLY H H 8.082 0.020 1 131 24 24 GLY HA2 H 3.963 0.020 2 132 24 24 GLY HA3 H 3.963 0.020 2 133 25 25 PHE H H 7.952 0.020 1 134 25 25 PHE HA H 4.698 0.020 1 135 25 25 PHE HB2 H 3.059 0.020 2 136 25 25 PHE HB3 H 2.984 0.020 2 137 25 25 PHE HD1 H 7.135 0.020 3 138 25 25 PHE HD2 H 7.135 0.020 3 139 25 25 PHE HE1 H 7.252 0.020 3 140 25 25 PHE HE2 H 7.252 0.020 3 141 25 25 PHE HZ H 7.233 0.020 1 142 26 26 TYR H H 8.089 0.020 1 143 26 26 TYR HA H 4.518 0.020 1 144 26 26 TYR HB2 H 2.891 0.020 2 145 26 26 TYR HB3 H 2.834 0.020 2 146 26 26 TYR HD1 H 6.984 0.020 3 147 26 26 TYR HD2 H 6.984 0.020 3 148 26 26 TYR HE1 H 6.740 0.020 3 149 26 26 TYR HE2 H 6.740 0.020 3 150 27 27 NVA H H 7.839 0.020 1 151 27 27 NVA HA H 4.329 0.020 1 152 27 27 NVA HB2 H 1.724 0.020 1 153 27 27 NVA HB3 H 1.489 0.020 1 154 27 27 NVA HD2 H 4.408 0.020 1 155 27 27 NVA HD3 H 4.291 0.020 1 156 27 27 NVA HG2 H 2.203 0.020 1 157 27 27 NVA HG3 H 1.347 0.020 1 158 28 28 PRO HA H 4.357 0.020 1 159 28 28 PRO HB2 H 2.141 0.020 2 160 28 28 PRO HB3 H 2.032 0.020 2 161 28 28 PRO HG2 H 1.935 0.020 2 162 28 28 PRO HG3 H 1.935 0.020 2 163 28 28 PRO HD2 H 3.514 0.020 2 164 28 28 PRO HD3 H 3.514 0.020 2 165 29 29 HIX H H 8.194 0.020 1 166 29 29 HIX HA H 5.097 0.020 1 167 29 29 HIX HB1 H 3.145 0.020 1 168 29 29 HIX HB2 H 3.395 0.020 1 169 29 29 HIX HD2 H 7.684 0.020 1 170 30 30 THR H H 8.262 0.020 1 171 30 30 THR HA H 4.536 0.020 1 172 30 30 THR HB H 4.457 0.020 1 173 30 30 THR HG2 H 1.250 0.020 1 stop_ save_