data_25613 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 1.9 ; _BMRB_accession_number 25613 _BMRB_flat_file_name bmr25613.str _Entry_type original _Submission_date 2015-05-15 _Accession_date 2015-05-15 _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" 290 "13C chemical shifts" 106 "15N chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-24 update BMRB 'update entry citation' 2016-02-01 original author 'original release' stop_ _Original_release_date 2016-02-01 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 '[B26-B29 triazole cross-linked]-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 3810.370 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGFFXTPXT ; 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 ARG 23 44 GLY 24 45 PHE 25 46 PHE 26 47 NVA 27 48 THR 28 49 PRO 29 50 HIX 30 51 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 Humans 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 $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' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 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_1 _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 4.025 0.020 2 2 1 1 GLY HA3 H 4.025 0.020 2 3 1 1 GLY CA C 43.264 0.200 1 4 2 2 ILE H H 8.541 0.020 1 5 2 2 ILE HA H 4.066 0.020 1 6 2 2 ILE HB H 1.273 0.020 1 7 2 2 ILE HG12 H 0.805 0.020 1 8 2 2 ILE HG13 H 0.805 0.020 1 9 2 2 ILE HG2 H 0.805 0.020 1 10 2 2 ILE HD1 H 0.689 0.020 1 11 2 2 ILE CA C 57.493 0.200 1 12 2 2 ILE CB C 40.011 0.200 1 13 2 2 ILE CG1 C 27.745 0.200 1 14 2 2 ILE CG2 C 16.726 0.200 1 15 2 2 ILE CD1 C 13.826 0.200 1 16 3 3 VAL H H 8.164 0.020 1 17 3 3 VAL HA H 3.731 0.020 1 18 3 3 VAL HB H 1.961 0.020 1 19 3 3 VAL HG1 H 0.958 0.020 2 20 3 3 VAL HG2 H 0.919 0.020 2 21 3 3 VAL CA C 64.772 0.200 1 22 3 3 VAL CB C 31.596 0.200 1 23 4 4 GLU H H 8.161 0.020 1 24 4 4 GLU HA H 4.291 0.020 1 25 4 4 GLU HB2 H 2.134 0.020 2 26 4 4 GLU HB3 H 2.134 0.020 2 27 4 4 GLU HG2 H 2.536 0.020 2 28 4 4 GLU HG3 H 2.536 0.020 2 29 4 4 GLU CA C 57.076 0.200 1 30 4 4 GLU CB C 27.783 0.200 1 31 4 4 GLU CG C 32.902 0.200 1 32 5 5 GLN H H 8.29 0.020 1 33 5 5 GLN HA H 4.125 0.020 1 34 5 5 GLN HB2 H 2.154 0.020 2 35 5 5 GLN HB3 H 2.105 0.020 2 36 5 5 GLN HG2 H 2.485 0.020 2 37 5 5 GLN HG3 H 2.433 0.020 2 38 5 5 GLN HE21 H 6.918 0.020 2 39 5 5 GLN HE22 H 7.527 0.020 2 40 5 5 GLN CA C 58.583 0.200 1 41 5 5 GLN CB C 29.018 0.200 1 42 5 5 GLN NE2 N 113.725 0.200 1 43 6 6 CYS H H 8.369 0.020 1 44 6 6 CYS HA H 4.959 0.020 1 45 6 6 CYS HB2 H 2.9 0.020 2 46 6 6 CYS HB3 H 3.413 0.020 2 47 7 7 CYS H H 8.308 0.020 1 48 7 7 CYS HA H 4.873 0.020 1 49 7 7 CYS HB2 H 3.801 0.020 2 50 7 7 CYS HB3 H 3.321 0.020 2 51 7 7 CYS CB C 38.817 0.200 1 52 8 8 THR H H 8.233 0.020 1 53 8 8 THR HA H 4.11 0.020 1 54 8 8 THR HB H 4.425 0.020 1 55 8 8 THR HG2 H 1.277 0.020 1 56 8 8 THR CA C 64.398 0.200 1 57 8 8 THR CB C 68.493 0.200 1 58 9 9 SER H H 7.533 0.020 1 59 9 9 SER HA H 4.816 0.020 1 60 9 9 SER HB2 H 4.063 0.020 2 61 9 9 SER HB3 H 3.925 0.020 2 62 9 9 SER CA C 55.989 0.200 1 63 9 9 SER CB C 64.007 0.200 1 64 10 10 ILE H H 7.876 0.020 1 65 10 10 ILE HA H 4.378 0.020 1 66 10 10 ILE HB H 1.608 0.020 1 67 10 10 ILE HG12 H 1.133 0.020 2 68 10 10 ILE HG13 H 0.498 0.020 2 69 10 10 ILE HG2 H 0.677 0.020 1 70 10 10 ILE HD1 H 0.547 0.020 1 71 10 10 ILE CA C 59.891 0.200 1 72 10 10 ILE CB C 38.925 0.200 1 73 10 10 ILE CG1 C 26.859 0.200 1 74 10 10 ILE CG2 C 17.257 0.200 1 75 10 10 ILE CD1 C 12.278 0.200 1 76 11 11 CYS H H 9.71 0.020 1 77 11 11 CYS HA H 4.966 0.020 1 78 11 11 CYS HB2 H 3.238 0.020 2 79 12 12 SER H H 8.799 0.020 1 80 12 12 SER HA H 4.635 0.020 1 81 12 12 SER HB2 H 4.341 0.020 2 82 12 12 SER HB3 H 4.04 0.020 2 83 12 12 SER CA C 56.435 0.200 1 84 12 12 SER CB C 65.596 0.200 1 85 13 13 LEU H H 8.652 0.020 1 86 13 13 LEU HA H 3.888 0.020 1 87 13 13 LEU HB2 H 1.388 0.020 2 88 13 13 LEU HB3 H 1.366 0.020 2 89 13 13 LEU HG H 1.449 0.020 1 90 13 13 LEU HD1 H 0.831 0.020 2 91 13 13 LEU HD2 H 0.772 0.020 2 92 13 13 LEU CA C 58.229 0.200 1 93 13 13 LEU CB C 41.147 0.200 1 94 14 14 TYR H H 7.517 0.020 1 95 14 14 TYR HA H 4.193 0.020 1 96 14 14 TYR HD1 H 7.086 0.020 3 97 14 14 TYR HD2 H 7.086 0.020 3 98 14 14 TYR HE1 H 6.862 0.020 3 99 14 14 TYR HE2 H 6.862 0.020 3 100 14 14 TYR CA C 59.98 0.200 1 101 14 14 TYR CB C 37.621 0.200 1 102 15 15 GLN H H 7.581 0.020 1 103 15 15 GLN HA H 4.015 0.020 1 104 15 15 GLN HB2 H 2.41 0.020 2 105 15 15 GLN HB3 H 2.069 0.020 2 106 15 15 GLN HG2 H 2.481 0.020 2 107 15 15 GLN HG3 H 2.413 0.020 2 108 15 15 GLN HE21 H 6.979 0.020 2 109 15 15 GLN HE22 H 7.528 0.020 2 110 15 15 GLN CA C 58.462 0.200 1 111 15 15 GLN CB C 28.947 0.200 1 112 15 15 GLN CG C 35.016 0.200 1 113 15 15 GLN NE2 N 113.833 0.200 1 114 16 16 LEU H H 8.084 0.020 1 115 16 16 LEU HA H 4.205 0.020 1 116 16 16 LEU HB2 H 1.969 0.020 2 117 16 16 LEU HB3 H 1.591 0.020 2 118 16 16 LEU HG H 1.781 0.020 1 119 16 16 LEU HD1 H 0.869 0.020 2 120 16 16 LEU HD2 H 0.833 0.020 2 121 16 16 LEU CA C 58.035 0.200 1 122 16 16 LEU CB C 41.867 0.200 1 123 17 17 GLU H H 8.121 0.020 1 124 17 17 GLU HA H 4.227 0.020 1 125 17 17 GLU HB2 H 2.152 0.020 2 126 17 17 GLU HB3 H 2.087 0.020 2 127 17 17 GLU HG2 H 2.615 0.020 2 128 17 17 GLU HG3 H 2.393 0.020 2 129 17 17 GLU CA C 57.67 0.200 1 130 17 17 GLU CB C 28.976 0.200 1 131 17 17 GLU CG C 33.429 0.200 1 132 18 18 ASN H H 7.469 0.020 1 133 18 18 ASN HA H 4.52 0.020 1 134 18 18 ASN HB2 H 2.649 0.020 2 135 18 18 ASN HB3 H 2.593 0.020 2 136 18 18 ASN HD21 H 6.559 0.020 2 137 18 18 ASN HD22 H 7.207 0.020 2 138 18 18 ASN CA C 54.719 0.200 1 139 18 18 ASN CB C 38.379 0.200 1 140 18 18 ASN ND2 N 113.823 0.200 1 141 19 19 TYR H H 7.928 0.020 1 142 19 19 TYR HA H 4.528 0.020 1 143 19 19 TYR HB2 H 3.355 0.020 2 144 19 19 TYR HB3 H 3.043 0.020 2 145 19 19 TYR HD1 H 7.365 0.020 3 146 19 19 TYR HD2 H 7.365 0.020 3 147 19 19 TYR HE1 H 6.823 0.020 3 148 19 19 TYR HE2 H 6.823 0.020 3 149 19 19 TYR CA C 58.92 0.200 1 150 19 19 TYR CB C 38.272 0.200 1 151 20 20 CYS H H 7.484 0.020 1 152 20 20 CYS HA H 4.967 0.020 1 153 20 20 CYS HB2 H 3.306 0.020 2 154 20 20 CYS HB3 H 2.89 0.020 2 155 20 20 CYS CB C 35.81 0.200 1 156 21 21 ASN H H 8.334 0.020 1 157 21 21 ASN HA H 4.756 0.020 1 158 21 21 ASN HB2 H 2.922 0.020 2 159 21 21 ASN HB3 H 2.801 0.020 2 160 21 21 ASN HD21 H 6.683 0.020 2 161 21 21 ASN HD22 H 7.544 0.020 2 162 21 21 ASN CA C 53.008 0.200 1 163 21 21 ASN CB C 38.145 0.200 1 164 21 21 ASN ND2 N 113.942 0.200 1 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 22 1 PHE HA H 4.294 0.020 1 2 22 1 PHE HB2 H 3.194 0.020 2 3 22 1 PHE HB3 H 3.194 0.020 2 4 22 1 PHE HD1 H 7.244 0.020 3 5 22 1 PHE HD2 H 7.244 0.020 3 6 22 1 PHE HE1 H 7.376 0.020 3 7 22 1 PHE HE2 H 7.376 0.020 3 8 22 1 PHE HZ H 7.313 0.020 1 9 22 1 PHE CA C 57.076 0.200 1 10 22 1 PHE CB C 39.622 0.200 1 11 23 2 VAL H H 8.16 0.020 1 12 23 2 VAL HA H 4.166 0.020 1 13 23 2 VAL HB H 1.924 0.020 1 14 23 2 VAL HG1 H 0.879 0.020 2 15 23 2 VAL HG1 H 0.879 0.020 1 16 23 2 VAL CA C 61.495 0.200 1 17 23 2 VAL CB C 33.157 0.200 1 18 24 3 ASN H H 8.507 0.020 1 19 24 3 ASN HA H 4.756 0.020 1 20 24 3 ASN HB2 H 2.75 0.020 2 21 24 3 ASN HB3 H 2.75 0.020 2 22 24 3 ASN HD21 H 6.947 0.020 2 23 24 3 ASN HD22 H 7.561 0.020 2 24 24 3 ASN CA C 52.578 0.200 1 25 24 3 ASN CB C 38.32 0.200 1 26 24 3 ASN ND2 N 113.636 0.200 1 27 25 4 GLN H H 8.449 0.020 1 28 25 4 GLN HA H 4.53 0.020 1 29 25 4 GLN HB2 H 2.131 0.020 2 30 25 4 GLN HB3 H 1.951 0.020 2 31 25 4 GLN HG2 H 2.295 0.020 2 32 25 4 GLN HG3 H 2.179 0.020 2 33 25 4 GLN HE21 H 6.828 0.020 2 34 25 4 GLN HE22 H 7.361 0.020 2 35 25 4 GLN CA C 54.619 0.200 1 36 25 4 GLN CB C 31.043 0.200 1 37 25 4 GLN CG C 33.052 0.200 1 38 25 4 GLN NE2 N 113.557 0.200 1 39 26 5 HIS H H 8.672 0.020 1 40 26 5 HIS HA H 4.501 0.020 1 41 26 5 HIS HB2 H 3.594 0.020 2 42 26 5 HIS HB3 H 3.289 0.020 2 43 26 5 HIS HD2 H 7.417 0.020 1 44 26 5 HIS HE1 H 8.612 0.020 1 45 26 5 HIS CA C 56.762 0.200 1 46 26 5 HIS CB C 28.158 0.200 1 47 27 6 LEU H H 9.002 0.020 1 48 27 6 LEU HA H 4.548 0.020 1 49 27 6 LEU HB2 H 1.797 0.020 2 50 27 6 LEU HB3 H 0.915 0.020 2 51 27 6 LEU HG H 1.643 0.020 1 52 27 6 LEU HD1 H 0.923 0.020 2 53 27 6 LEU HD2 H 0.768 0.020 2 54 27 6 LEU CA C 53.903 0.200 1 55 27 6 LEU CB C 44.776 0.200 1 56 28 7 CYS H H 8.366 0.020 1 57 28 7 CYS HA H 5.018 0.020 1 58 28 7 CYS HB2 H 3.258 0.020 2 59 28 7 CYS HB3 H 3.001 0.020 2 60 28 7 CYS CB C 47.287 0.200 1 61 29 8 GLY H H 9.288 0.020 1 62 29 8 GLY HA2 H 4.033 0.020 2 63 29 8 GLY HA3 H 3.878 0.020 2 64 29 8 GLY CA C 46.54 0.200 1 65 30 9 SER H H 9.115 0.020 1 66 30 9 SER HA H 4.157 0.020 1 67 30 9 SER HB2 H 3.938 0.020 2 68 30 9 SER HB3 H 3.938 0.020 2 69 30 9 SER CA C 61.28 0.200 1 70 30 9 SER CB C 62.264 0.200 1 71 31 10 HIS H H 8.042 0.020 1 72 31 10 HIS HA H 4.568 0.020 1 73 31 10 HIS HB2 H 3.615 0.020 2 74 31 10 HIS HB3 H 3.344 0.020 2 75 31 10 HIS HD2 H 7.51 0.020 1 76 31 10 HIS HE1 H 8.721 0.020 1 77 31 10 HIS CA C 57.305 0.200 1 78 31 10 HIS CB C 27.858 0.200 1 79 32 11 LEU H H 7.122 0.020 1 80 32 11 LEU HA H 4.058 0.020 1 81 32 11 LEU HB2 H 1.917 0.020 2 82 32 11 LEU HB3 H 1.279 0.020 2 83 32 11 LEU HG H 1.351 0.020 1 84 32 11 LEU HD1 H 0.831 0.020 2 85 32 11 LEU HD2 H 0.769 0.020 2 86 32 11 LEU CA C 57.504 0.200 1 87 32 11 LEU CB C 40.008 0.200 1 88 33 12 VAL H H 7.195 0.020 1 89 33 12 VAL HA H 3.349 0.020 1 90 33 12 VAL HB H 2.088 0.020 1 91 33 12 VAL HG1 H 0.989 0.020 2 92 33 12 VAL HG2 H 0.972 0.020 2 93 33 12 VAL CA C 66.616 0.200 1 94 33 12 VAL CB C 31.508 0.200 1 95 34 13 GLU H H 7.976 0.020 1 96 34 13 GLU HA H 4.152 0.020 1 97 34 13 GLU HB2 H 2.212 0.020 2 98 34 13 GLU HB3 H 2.133 0.020 2 99 34 13 GLU HG2 H 2.588 0.020 2 100 34 13 GLU HG3 H 2.588 0.020 2 101 34 13 GLU CA C 58.551 0.200 1 102 34 13 GLU CB C 27.793 0.200 1 103 35 14 ALA H H 7.747 0.020 1 104 35 14 ALA HA H 4.133 0.020 1 105 35 14 ALA HB H 1.525 0.020 1 106 35 14 ALA CA C 55.158 0.200 1 107 35 14 ALA CB C 18.843 0.200 1 108 36 15 LEU H H 8.067 0.020 1 109 36 15 LEU HA H 3.918 0.020 1 110 36 15 LEU HB2 H 1.34 0.020 2 111 36 15 LEU HB3 H 0.77 0.020 2 112 36 15 LEU HG H 1.518 0.020 1 113 36 15 LEU HD1 H 0.699 0.020 2 114 36 15 LEU HD2 H 0.468 0.020 2 115 36 15 LEU CA C 57.499 0.200 1 116 36 15 LEU CB C 40.717 0.200 1 117 36 15 LEU CD1 C 23.891 0.200 2 118 36 15 LEU CD2 C 25.493 0.200 2 119 37 16 TYR H H 8.212 0.020 1 120 37 16 TYR HA H 4.343 0.020 1 121 37 16 TYR HB2 H 3.181 0.020 2 122 37 16 TYR HB3 H 3.181 0.020 2 123 37 16 TYR HD1 H 7.195 0.020 3 124 37 16 TYR HD2 H 7.195 0.020 3 125 37 16 TYR HE1 H 6.816 0.020 3 126 37 16 TYR HE2 H 6.816 0.020 3 127 37 16 TYR CA C 61.374 0.200 1 128 37 16 TYR CB C 37.698 0.200 1 129 38 17 LEU H H 7.848 0.020 1 130 38 17 LEU HA H 4.144 0.020 1 131 38 17 LEU HB2 H 1.964 0.020 2 132 38 17 LEU HB3 H 1.708 0.020 2 133 38 17 LEU HG H 1.875 0.020 1 134 38 17 LEU HD1 H 0.974 0.020 2 135 38 17 LEU HD2 H 0.948 0.020 2 136 38 17 LEU CA C 57.45 0.200 1 137 38 17 LEU CB C 42.078 0.200 1 138 39 18 VAL H H 8.577 0.020 1 139 39 18 VAL HA H 3.891 0.020 1 140 39 18 VAL HB H 2.129 0.020 1 141 39 18 VAL HG1 H 1.052 0.020 2 142 39 18 VAL HG2 H 0.911 0.020 2 143 39 18 VAL CA C 65.061 0.200 1 144 39 18 VAL CB C 32.312 0.200 1 145 40 19 CYS H H 8.775 0.020 1 146 40 19 CYS HA H 4.841 0.020 1 147 40 19 CYS HB2 H 3.292 0.020 2 148 40 19 CYS HB3 H 2.972 0.020 2 149 40 19 CYS CA C 54.183 0.200 1 150 40 19 CYS CB C 36.283 0.200 1 151 41 20 GLY H H 7.75 0.020 1 152 41 20 GLY HA2 H 3.998 0.020 2 153 41 20 GLY HA3 H 3.998 0.020 2 154 41 20 GLY CA C 46.333 0.200 1 155 41 20 GLY N N 110.506 0.200 1 156 42 21 GLU H H 8.571 0.020 1 157 42 21 GLU HA H 4.26 0.020 1 158 42 21 GLU HB2 H 2.233 0.020 2 159 42 21 GLU HB3 H 2.139 0.020 2 160 42 21 GLU HG2 H 2.569 0.020 2 161 42 21 GLU HG3 H 2.569 0.020 2 162 42 21 GLU CA C 56.811 0.200 1 163 42 21 GLU CB C 27.815 0.200 1 164 43 22 ARG H H 8.052 0.020 1 165 43 22 ARG HA H 4.244 0.020 1 166 43 22 ARG HB2 H 2.021 0.020 2 167 43 22 ARG HB3 H 2.021 0.020 2 168 43 22 ARG HG2 H 1.82 0.020 2 169 43 22 ARG HG3 H 1.82 0.020 2 170 43 22 ARG HD2 H 3.314 0.020 2 171 43 22 ARG HD3 H 3.314 0.020 2 172 43 22 ARG HE H 7.151 0.020 1 173 43 22 ARG CA C 57.025 0.200 1 174 43 22 ARG CB C 30.415 0.200 1 175 43 22 ARG CD C 43.589 0.200 1 176 44 23 GLY H H 7.642 0.020 1 177 44 23 GLY HA2 H 4.077 0.020 2 178 44 23 GLY HA3 H 3.894 0.020 2 179 44 23 GLY CA C 44.757 0.200 1 180 45 24 PHE H H 7.734 0.020 1 181 45 24 PHE HA H 4.939 0.020 1 182 45 24 PHE HB2 H 3.224 0.020 2 183 45 24 PHE HB3 H 2.997 0.020 2 184 45 24 PHE HD1 H 6.985 0.020 3 185 45 24 PHE HD2 H 6.985 0.020 3 186 45 24 PHE HE1 H 7.102 0.020 3 187 45 24 PHE HE2 H 7.102 0.020 3 188 45 24 PHE CB C 40.706 0.200 1 189 46 25 PHE H H 8.451 0.020 1 190 46 25 PHE HA H 4.673 0.020 1 191 46 25 PHE HB2 H 3.129 0.020 2 192 46 25 PHE HB3 H 3.129 0.020 2 193 46 25 PHE HD1 H 7.255 0.020 3 194 46 25 PHE HD2 H 7.255 0.020 3 195 46 25 PHE HE1 H 7.322 0.020 3 196 46 25 PHE HE2 H 7.322 0.020 3 197 46 25 PHE CA C 57.344 0.200 1 198 46 25 PHE CB C 39.769 0.200 1 199 47 26 NVA CA C 55.123 0.200 1 200 47 26 NVA CB C 32.113 0.200 1 201 47 26 NVA CD C 52.596 0.200 1 202 47 26 NVA H H 7.902 0.020 1 203 47 26 NVA HA H 4.585 0.020 1 204 47 26 NVA HD2 H 4.409 0.020 2 205 47 26 NVA HD3 H 4.278 0.020 2 206 47 26 NVA HG2 H 2.192 0.020 2 207 47 26 NVA HG3 H 1.884 0.020 2 208 47 26 NVA HB2 H 1.857 0.020 1 209 47 26 NVA HB3 H 1.857 0.020 1 210 48 27 THR H H 7.918 0.020 1 211 48 27 THR HA H 4.396 0.020 1 212 48 27 THR HB H 4.451 0.020 1 213 48 27 THR HG2 H 1.333 0.020 1 214 48 27 THR CA C 60.975 0.200 1 215 48 27 THR CB C 66.973 0.200 1 216 49 28 PRO HA H 4.15 0.020 1 217 49 28 PRO HB2 H 2.309 0.020 2 218 49 28 PRO HB3 H 1.86 0.020 2 219 49 28 PRO HG2 H 2.169 0.020 2 220 49 28 PRO HG3 H 1.998 0.020 2 221 49 28 PRO HD2 H 3.804 0.020 2 222 49 28 PRO HD3 H 3.6 0.020 2 223 49 28 PRO CA C 64.773 0.200 1 224 49 28 PRO CB C 31.425 0.200 1 225 49 28 PRO CG C 27.971 0.200 1 226 49 28 PRO CD C 49.738 0.200 1 227 50 29 HIX CA C 55.924 0.200 1 228 50 29 HIX CB C 29.077 0.200 1 229 50 29 HIX H H 8.694 0.020 1 230 50 29 HIX HA H 4.669 0.020 1 231 50 29 HIX HB2 H 3.374 0.020 2 232 50 29 HIX HB3 H 3.172 0.020 2 233 50 29 HIX HD2 H 8.153 0.020 2 234 51 30 THR H H 8.078 0.020 1 235 51 30 THR HA H 4.548 0.020 1 236 51 30 THR HB H 4.462 0.020 1 237 51 30 THR HG2 H 1.218 0.020 1 238 51 30 THR CA C 60.517 0.200 1 239 51 30 THR CB C 69.946 0.200 1 stop_ save_