data_25260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human insulin at pH 1.9 ; _BMRB_accession_number 25260 _BMRB_flat_file_name bmr25260.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" 297 "13C chemical shifts" 131 "15N chemical shifts" 40 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 25261 '[GlnB22]-insulin mutant 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 'human insulin' _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 3433.981 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKT ; 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 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 4 mM 'natural abundance' $entity_2 4 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _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-15N HSQC' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '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 4.031 0.015 2 2 1 1 GLY HA3 H 4.031 0.015 2 3 1 1 GLY CA C 43.476 0.100 1 4 2 2 ILE H H 8.536 0.015 1 5 2 2 ILE HA H 3.977 0.015 1 6 2 2 ILE HB H 1.229 0.015 1 7 2 2 ILE HG12 H 1.201 0.015 2 8 2 2 ILE HG13 H 0.986 0.015 2 9 2 2 ILE HG2 H 0.789 0.015 1 10 2 2 ILE HD1 H 0.653 0.015 1 11 2 2 ILE CB C 34.077 0.100 1 12 2 2 ILE CG1 C 28.104 0.100 1 13 2 2 ILE CG2 C 16.814 0.100 1 14 2 2 ILE CD1 C 14.119 0.100 1 15 2 2 ILE N N 123.472 0.100 1 16 3 3 VAL H H 8.149 0.015 1 17 3 3 VAL HA H 3.685 0.015 1 18 3 3 VAL HB H 1.949 0.015 1 19 3 3 VAL HG1 H 0.952 0.015 2 20 3 3 VAL HG2 H 0.903 0.015 2 21 3 3 VAL CA C 65.327 0.100 1 22 3 3 VAL CB C 32.064 0.100 1 23 3 3 VAL CG1 C 21.491 0.100 2 24 3 3 VAL CG2 C 21.183 0.100 2 25 3 3 VAL N N 125.51 0.100 1 26 4 4 GLU H H 8.161 0.015 1 27 4 4 GLU HA H 4.275 0.015 1 28 4 4 GLU HB2 H 2.119 0.015 2 29 4 4 GLU HB3 H 2.119 0.015 2 30 4 4 GLU HG2 H 2.521 0.015 2 31 4 4 GLU HG3 H 2.521 0.015 2 32 4 4 GLU CA C 57.314 0.100 1 33 4 4 GLU CB C 27.989 0.100 1 34 4 4 GLU CG C 33.09 0.100 1 35 4 4 GLU N N 125.884 0.100 1 36 5 5 GLN H H 8.299 0.015 1 37 5 5 GLN HA H 4.1 0.015 1 38 5 5 GLN HB2 H 2.133 0.015 2 39 5 5 GLN HB3 H 2.095 0.015 2 40 5 5 GLN HG2 H 2.508 0.015 2 41 5 5 GLN HG3 H 2.429 0.015 2 42 5 5 GLN HE21 H 6.925 0.015 2 43 5 5 GLN HE22 H 7.542 0.015 2 44 5 5 GLN CA C 58.845 0.100 1 45 5 5 GLN CB C 29.325 0.100 1 46 5 5 GLN CG C 34.115 0.100 1 47 5 5 GLN NE2 N 113.918 0.100 1 48 6 6 CYS H H 8.337 0.015 1 49 6 6 CYS HA H 4.946 0.015 1 50 6 6 CYS HB2 H 2.895 0.015 2 51 6 6 CYS HB3 H 3.373 0.015 2 52 7 7 CYS H H 8.297 0.015 1 53 7 7 CYS HA H 4.869 0.015 1 54 7 7 CYS HB2 H 3.327 0.015 2 55 7 7 CYS HB3 H 3.801 0.015 2 56 7 7 CYS CA C 57.236 0.100 1 57 7 7 CYS CB C 38.994 0.100 1 58 8 8 THR H H 8.27 0.015 1 59 8 8 THR HA H 4.087 0.015 1 60 8 8 THR HB H 4.423 0.015 1 61 8 8 THR HG2 H 1.27 0.015 1 62 8 8 THR CA C 64.845 0.100 1 63 8 8 THR CB C 68.652 0.100 1 64 8 8 THR CG2 C 22.316 0.100 1 65 8 8 THR N N 122.151 0.100 1 66 9 9 SER H H 7.471 0.015 1 67 9 9 SER HA H 4.801 0.015 1 68 9 9 SER HB2 H 4.058 0.015 2 69 9 9 SER HB3 H 3.915 0.015 2 70 9 9 SER CA C 56.219 0.100 1 71 9 9 SER CB C 64.263 0.100 1 72 10 10 ILE H H 7.857 0.015 1 73 10 10 ILE HA H 4.378 0.015 1 74 10 10 ILE HB H 1.581 0.015 1 75 10 10 ILE HG12 H 1.095 0.015 2 76 10 10 ILE HG13 H 0.447 0.015 2 77 10 10 ILE HG2 H 0.657 0.015 1 78 10 10 ILE HD1 H 0.527 0.015 1 79 10 10 ILE CA C 60.082 0.100 1 80 10 10 ILE CB C 39.241 0.100 1 81 10 10 ILE CG1 C 27.086 0.100 1 82 10 10 ILE CG2 C 17.49 0.100 1 83 10 10 ILE CD1 C 12.557 0.100 1 84 10 10 ILE N N 119.738 0.100 1 85 11 11 CYS H H 9.732 0.015 1 86 12 12 SER H H 8.788 0.015 1 87 12 12 SER HA H 4.616 0.015 1 88 12 12 SER HB2 H 4.331 0.015 2 89 12 12 SER HB3 H 4.023 0.015 2 90 12 12 SER CA C 56.713 0.100 1 91 12 12 SER CB C 65.844 0.100 1 92 12 12 SER N N 119.584 0.100 1 93 13 13 LEU H H 8.647 0.015 1 94 13 13 LEU HA H 3.871 0.015 1 95 13 13 LEU HB2 H 1.358 0.015 2 96 13 13 LEU HB3 H 1.358 0.015 2 97 13 13 LEU HG H 1.431 0.015 1 98 13 13 LEU HD1 H 0.811 0.015 2 99 13 13 LEU HD2 H 0.752 0.015 2 100 13 13 LEU CA C 58.502 0.100 1 101 13 13 LEU CB C 41.333 0.100 1 102 13 13 LEU CG C 27.026 0.100 1 103 13 13 LEU N N 123.958 0.100 1 104 14 14 TYR H H 7.509 0.015 1 105 14 14 TYR HA H 4.176 0.015 1 106 14 14 TYR HB2 H 2.917 0.015 2 107 14 14 TYR HB3 H 3.013 0.015 2 108 14 14 TYR HD1 H 7.07 0.015 3 109 14 14 TYR HD2 H 7.07 0.015 3 110 14 14 TYR HE1 H 6.844 0.015 3 111 14 14 TYR HE2 H 6.844 0.015 3 112 14 14 TYR CA C 60.217 0.100 1 113 14 14 TYR CB C 37.838 0.100 1 114 14 14 TYR N N 117.677 0.100 1 115 15 15 GLN H H 7.576 0.015 1 116 15 15 GLN HA H 4.005 0.015 1 117 15 15 GLN HB2 H 2.053 0.015 2 118 15 15 GLN HB3 H 2.408 0.015 2 119 15 15 GLN HG2 H 2.46 0.015 2 120 15 15 GLN HG3 H 2.415 0.015 2 121 15 15 GLN HE21 H 6.973 0.015 2 122 15 15 GLN HE22 H 7.521 0.015 2 123 15 15 GLN CA C 58.674 0.100 1 124 15 15 GLN CB C 29.196 0.100 1 125 15 15 GLN CG C 35.235 0.100 1 126 15 15 GLN N N 120.146 0.100 1 127 15 15 GLN NE2 N 113.922 0.100 1 128 16 16 LEU H H 8.116 0.015 1 129 16 16 LEU HA H 4.191 0.015 1 130 16 16 LEU HB2 H 1.944 0.015 2 131 16 16 LEU HB3 H 1.606 0.015 2 132 16 16 LEU HG H 1.758 0.015 1 133 16 16 LEU HD1 H 0.861 0.015 2 134 16 16 LEU HD2 H 0.812 0.015 2 135 16 16 LEU CA C 58.313 0.100 1 136 16 16 LEU CB C 42.194 0.100 1 137 16 16 LEU CG C 27.118 0.100 1 138 16 16 LEU CD1 C 25.784 0.100 2 139 16 16 LEU CD2 C 25.244 0.100 2 140 16 16 LEU N N 122.31 0.100 1 141 17 17 GLU H H 8.099 0.015 1 142 17 17 GLU HA H 4.21 0.015 1 143 17 17 GLU HB2 H 2.132 0.015 2 144 17 17 GLU HB3 H 2.059 0.015 2 145 17 17 GLU HG2 H 2.362 0.015 2 146 17 17 GLU HG3 H 2.594 0.015 2 147 17 17 GLU CA C 57.744 0.100 1 148 17 17 GLU CB C 27.748 0.100 1 149 17 17 GLU CG C 33.647 0.100 1 150 17 17 GLU N N 116.342 0.100 1 151 18 18 ASN H H 7.447 0.015 1 152 18 18 ASN HA H 4.501 0.015 1 153 18 18 ASN HB2 H 2.641 0.015 2 154 18 18 ASN HB3 H 2.565 0.015 2 155 18 18 ASN HD21 H 6.558 0.015 2 156 18 18 ASN HD22 H 7.192 0.015 2 157 18 18 ASN CA C 54.944 0.100 1 158 18 18 ASN CB C 38.593 0.100 1 159 18 18 ASN ND2 N 113.957 0.100 1 160 19 19 TYR H H 7.934 0.015 1 161 19 19 TYR HA H 4.48 0.015 1 162 19 19 TYR HB2 H 3.003 0.015 2 163 19 19 TYR HB3 H 3.359 0.015 2 164 19 19 TYR HD1 H 7.351 0.015 3 165 19 19 TYR HD2 H 7.351 0.015 3 166 19 19 TYR HE1 H 6.776 0.015 3 167 19 19 TYR HE2 H 6.776 0.015 3 168 19 19 TYR CA C 59.21 0.100 1 169 19 19 TYR CB C 38.297 0.100 1 170 19 19 TYR N N 118.955 0.100 1 171 20 20 CYS H H 7.457 0.015 1 172 20 20 CYS HA H 4.903 0.015 1 173 20 20 CYS HB2 H 2.859 0.015 2 174 20 20 CYS HB3 H 3.266 0.015 2 175 20 20 CYS CA C 53.902 0.100 1 176 20 20 CYS CB C 36.186 0.100 1 177 20 20 CYS N N 118.333 0.100 1 178 21 21 ASN H H 8.263 0.015 1 179 21 21 ASN HA H 4.747 0.015 1 180 21 21 ASN HB2 H 2.888 0.015 2 181 21 21 ASN HB3 H 2.76 0.015 2 182 21 21 ASN HD21 H 6.705 0.015 2 183 21 21 ASN HD22 H 7.524 0.015 2 184 21 21 ASN CA C 52.653 0.100 1 185 21 21 ASN CB C 38.578 0.100 1 186 21 21 ASN ND2 N 114.129 0.100 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '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 4.279 0.015 1 2 22 1 PHE HB2 H 3.176 0.015 2 3 22 1 PHE HB3 H 3.176 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 7.367 0.015 3 7 22 1 PHE HE2 H 7.367 0.015 3 8 22 1 PHE HZ H 7.298 0.015 1 9 22 1 PHE CA C 61.482 0.100 1 10 22 1 PHE CB C 39.88 0.100 1 11 23 2 VAL H H 8.16 0.015 1 12 23 2 VAL HA H 4.148 0.015 1 13 23 2 VAL HB H 1.91 0.015 1 14 23 2 VAL HG1 H 0.871 0.015 2 15 23 2 VAL HG2 H 0.871 0.015 2 16 23 2 VAL CA C 61.147 0.100 1 17 23 2 VAL CB C 33.405 0.100 1 18 23 2 VAL CG1 C 20.443 0.100 2 19 23 2 VAL N N 123.843 0.100 1 20 24 3 ASN H H 8.505 0.015 1 21 24 3 ASN HA H 4.741 0.015 1 22 24 3 ASN HB2 H 2.737 0.015 2 23 24 3 ASN HB3 H 2.737 0.015 2 24 24 3 ASN HD21 H 6.936 0.015 2 25 24 3 ASN HD22 H 7.554 0.015 2 26 24 3 ASN CA C 53.334 0.100 1 27 24 3 ASN CB C 38.544 0.100 1 28 24 3 ASN N N 126.187 0.100 1 29 24 3 ASN ND2 N 113.709 0.100 1 30 25 4 GLN H H 8.45 0.015 1 31 25 4 GLN HA H 4.515 0.015 1 32 25 4 GLN HB2 H 1.933 0.015 2 33 25 4 GLN HB3 H 2.121 0.015 2 34 25 4 GLN HG2 H 2.287 0.015 2 35 25 4 GLN HG3 H 2.161 0.015 2 36 25 4 GLN HE21 H 6.825 0.015 2 37 25 4 GLN HE22 H 7.362 0.015 2 38 25 4 GLN CA C 54.944 0.100 1 39 25 4 GLN CB C 31.352 0.100 1 40 25 4 GLN CG C 33.282 0.100 1 41 25 4 GLN N N 122.007 0.100 1 42 25 4 GLN NE2 N 113.661 0.100 1 43 26 5 HIS H H 8.666 0.015 1 44 26 5 HIS HA H 4.47 0.015 1 45 26 5 HIS HB2 H 3.578 0.015 2 46 26 5 HIS HB3 H 3.276 0.015 2 47 26 5 HIS HD2 H 7.408 0.015 1 48 26 5 HIS HE1 H 8.601 0.015 1 49 26 5 HIS CA C 57.03 0.100 1 50 26 5 HIS CB C 28.402 0.100 1 51 26 5 HIS N N 121.488 0.100 1 52 27 6 LEU H H 9.018 0.015 1 53 27 6 LEU HA H 4.536 0.015 1 54 27 6 LEU HB2 H 1.789 0.015 2 55 27 6 LEU HB3 H 0.896 0.015 2 56 27 6 LEU HG H 1.629 0.015 1 57 27 6 LEU HD1 H 0.91 0.015 2 58 27 6 LEU HD2 H 0.749 0.015 2 59 27 6 LEU CA C 54.153 0.100 1 60 27 6 LEU CB C 45.036 0.100 1 61 27 6 LEU CG C 25.793 0.100 1 62 27 6 LEU CD1 C 26.287 0.100 2 63 28 7 CYS H H 8.366 0.015 1 64 28 7 CYS HA H 5.009 0.015 1 65 28 7 CYS HB2 H 3.247 0.015 2 66 28 7 CYS HB3 H 2.981 0.015 2 67 28 7 CYS CB C 47.553 0.100 1 68 28 7 CYS N N 121.093 0.100 1 69 29 8 GLY H H 9.289 0.015 1 70 29 8 GLY HA2 H 4.03 0.015 2 71 29 8 GLY HA3 H 3.874 0.015 2 72 29 8 GLY CA C 46.787 0.100 1 73 30 9 SER H H 9.119 0.015 1 74 30 9 SER HA H 4.146 0.015 1 75 30 9 SER HB2 H 3.921 0.015 2 76 30 9 SER HB3 H 3.921 0.015 2 77 30 9 SER CA C 61.778 0.100 1 78 30 9 SER CB C 62.5 0.100 1 79 31 10 HIS H H 8.035 0.015 1 80 31 10 HIS HA H 4.545 0.015 1 81 31 10 HIS HB2 H 3.607 0.015 2 82 31 10 HIS HB3 H 3.328 0.015 2 83 31 10 HIS HD2 H 7.493 0.015 1 84 31 10 HIS HE1 H 8.705 0.015 1 85 31 10 HIS CA C 57.548 0.100 1 86 31 10 HIS CB C 28.082 0.100 1 87 31 10 HIS N N 121.196 0.100 1 88 32 11 LEU H H 7.103 0.015 1 89 32 11 LEU HA H 4.038 0.015 1 90 32 11 LEU HB2 H 1.911 0.015 2 91 32 11 LEU HB3 H 1.261 0.015 2 92 32 11 LEU HG H 1.335 0.015 1 93 32 11 LEU HD1 H 0.75 0.015 2 94 32 11 LEU HD2 H 0.801 0.015 2 95 32 11 LEU CA C 57.773 0.100 1 96 32 11 LEU CB C 40.317 0.100 1 97 32 11 LEU CG C 27.295 0.100 1 98 33 12 VAL H H 7.179 0.015 1 99 33 12 VAL HA H 3.345 0.015 1 100 33 12 VAL HB H 2.067 0.015 1 101 33 12 VAL HG1 H 0.961 0.015 2 102 33 12 VAL HG2 H 0.961 0.015 2 103 33 12 VAL CA C 66.791 0.100 1 104 33 12 VAL CB C 31.759 0.100 1 105 33 12 VAL CG1 C 22.227 0.100 2 106 34 13 GLU H H 7.952 0.015 1 107 34 13 GLU HA H 4.124 0.015 1 108 34 13 GLU HB2 H 2.192 0.015 2 109 34 13 GLU HB3 H 2.108 0.015 2 110 34 13 GLU HG2 H 2.561 0.015 2 111 34 13 GLU HG3 H 2.561 0.015 2 112 34 13 GLU CA C 58.687 0.100 1 113 34 13 GLU CB C 28.101 0.100 1 114 34 13 GLU CG C 32.839 0.100 1 115 34 13 GLU N N 119.006 0.100 1 116 35 14 ALA H H 7.758 0.015 1 117 35 14 ALA HA H 4.114 0.015 1 118 35 14 ALA HB H 1.511 0.015 1 119 35 14 ALA CA C 55.413 0.100 1 120 35 14 ALA CB C 19.153 0.100 1 121 35 14 ALA N N 123.146 0.100 1 122 36 15 LEU H H 8.071 0.015 1 123 36 15 LEU HA H 3.912 0.015 1 124 36 15 LEU HB2 H 1.371 0.015 2 125 36 15 LEU HB3 H 1.371 0.015 2 126 36 15 LEU HG H 1.513 0.015 1 127 36 15 LEU HD1 H 0.499 0.015 2 128 36 15 LEU HD2 H 0.69 0.015 2 129 36 15 LEU CA C 57.731 0.100 1 130 36 15 LEU CB C 41.333 0.100 1 131 36 15 LEU CG C 26.874 0.100 1 132 36 15 LEU CD1 C 25.692 0.100 2 133 36 15 LEU CD2 C 24.174 0.100 2 134 36 15 LEU N N 120.025 0.100 1 135 37 16 TYR H H 8.168 0.015 1 136 37 16 TYR HA H 4.273 0.015 1 137 37 16 TYR HB2 H 3.158 0.015 2 138 37 16 TYR HB3 H 3.158 0.015 2 139 37 16 TYR HD1 H 7.149 0.015 3 140 37 16 TYR HD2 H 7.149 0.015 3 141 37 16 TYR HE1 H 6.789 0.015 3 142 37 16 TYR HE2 H 6.789 0.015 3 143 37 16 TYR CA C 57.314 0.100 1 144 37 16 TYR CB C 37.923 0.100 1 145 37 16 TYR N N 121.6 0.100 1 146 38 17 LEU H H 7.854 0.015 1 147 38 17 LEU HA H 4.115 0.015 1 148 38 17 LEU HB2 H 1.68 0.015 2 149 38 17 LEU HB3 H 1.941 0.015 2 150 38 17 LEU HG H 1.858 0.015 1 151 38 17 LEU HD1 H 0.955 0.015 2 152 38 17 LEU HD2 H 0.928 0.015 2 153 38 17 LEU CA C 57.77 0.100 1 154 38 17 LEU CB C 42.37 0.100 1 155 38 17 LEU CG C 26.941 0.100 1 156 38 17 LEU CD1 C 24.978 0.100 2 157 38 17 LEU CD2 C 23.487 0.100 2 158 38 17 LEU N N 121.347 0.100 1 159 39 18 VAL H H 8.557 0.015 1 160 39 18 VAL HA H 3.878 0.015 1 161 39 18 VAL HB H 2.121 0.015 1 162 39 18 VAL HG1 H 0.897 0.015 2 163 39 18 VAL HG2 H 1.037 0.015 2 164 39 18 VAL CA C 65.326 0.100 1 165 39 18 VAL CB C 32.456 0.100 1 166 39 18 VAL CG1 C 21.575 0.100 2 167 39 18 VAL CG2 C 22.459 0.100 2 168 39 18 VAL N N 119.148 0.100 1 169 40 19 CYS H H 8.753 0.015 1 170 40 19 CYS HA H 4.799 0.015 1 171 40 19 CYS HB2 H 2.949 0.015 2 172 40 19 CYS HB3 H 3.262 0.015 2 173 40 19 CYS CA C 54.608 0.100 1 174 40 19 CYS CB C 36.568 0.100 1 175 40 19 CYS N N 118.466 0.100 1 176 41 20 GLY H H 7.749 0.015 1 177 41 20 GLY HA2 H 3.964 0.015 2 178 41 20 GLY HA3 H 3.964 0.015 2 179 41 20 GLY CA C 46.5 0.100 1 180 41 20 GLY N N 110.588 0.100 1 181 42 21 GLU H H 8.433 0.015 1 182 42 21 GLU HA H 4.245 0.015 1 183 42 21 GLU HB2 H 2.204 0.015 2 184 42 21 GLU HB3 H 2.111 0.015 2 185 42 21 GLU HG2 H 2.545 0.015 2 186 42 21 GLU HG3 H 2.545 0.015 2 187 42 21 GLU CA C 57.055 0.100 1 188 42 21 GLU CB C 28.065 0.100 1 189 42 21 GLU CG C 33.331 0.100 1 190 42 21 GLU N N 123.493 0.100 1 191 43 22 ARG H H 8.004 0.015 1 192 43 22 ARG HA H 4.23 0.015 1 193 43 22 ARG HB2 H 1.989 0.015 2 194 43 22 ARG HB3 H 1.95 0.015 2 195 43 22 ARG HG2 H 1.796 0.015 2 196 43 22 ARG HG3 H 1.765 0.015 2 197 43 22 ARG HD2 H 3.276 0.015 2 198 43 22 ARG HD3 H 3.276 0.015 2 199 43 22 ARG HE H 7.151 0.015 1 200 43 22 ARG CB C 30.697 0.100 1 201 43 22 ARG CG C 27.322 0.100 1 202 43 22 ARG CD C 43.779 0.100 1 203 43 22 ARG N N 120.397 0.100 1 204 44 23 GLY H H 7.72 0.015 1 205 44 23 GLY HA2 H 3.848 0.015 2 206 44 23 GLY HA3 H 4.029 0.015 2 207 44 23 GLY CA C 45.089 0.100 1 208 44 23 GLY N N 107.58 0.100 1 209 45 24 PHE H H 7.752 0.015 1 210 45 24 PHE HA H 4.843 0.015 1 211 45 24 PHE HB2 H 2.937 0.015 2 212 45 24 PHE HB3 H 3.135 0.015 2 213 45 24 PHE HD1 H 6.945 0.015 3 214 45 24 PHE HD2 H 6.945 0.015 3 215 45 24 PHE HE1 H 7.096 0.015 3 216 45 24 PHE HE2 H 7.096 0.015 3 217 45 24 PHE CA C 57.069 0.100 1 218 45 24 PHE CB C 40.757 0.100 1 219 45 24 PHE N N 119.128 0.100 1 220 46 25 PHE H H 8.257 0.015 1 221 46 25 PHE HA H 4.694 0.015 1 222 46 25 PHE HB2 H 3.132 0.015 2 223 46 25 PHE HB3 H 3.047 0.015 2 224 46 25 PHE HD1 H 7.207 0.015 3 225 46 25 PHE HD2 H 7.207 0.015 3 226 46 25 PHE HE1 H 7.289 0.015 3 227 46 25 PHE HE2 H 7.289 0.015 3 228 46 25 PHE HZ H 7.253 0.015 1 229 46 25 PHE CA C 57.236 0.100 1 230 46 25 PHE CB C 40.049 0.100 1 231 47 26 TYR H H 7.989 0.015 1 232 47 26 TYR HA H 4.638 0.015 1 233 47 26 TYR HB2 H 2.936 0.015 2 234 47 26 TYR HB3 H 2.936 0.015 2 235 47 26 TYR HD1 H 7.012 0.015 3 236 47 26 TYR HD2 H 7.012 0.015 3 237 47 26 TYR HE1 H 6.757 0.015 3 238 47 26 TYR HE2 H 6.757 0.015 3 239 47 26 TYR CA C 57.906 0.100 1 240 47 26 TYR N N 123.764 0.100 1 241 48 27 THR H H 7.816 0.015 1 242 48 27 THR HA H 4.584 0.015 1 243 48 27 THR HB H 4.087 0.015 1 244 48 27 THR HG2 H 1.204 0.015 1 245 48 27 THR CA C 58.966 0.100 1 246 48 27 THR CB C 70.179 0.100 1 247 48 27 THR CG2 C 21.272 0.100 1 248 48 27 THR N N 121.08 0.100 1 249 49 28 PRO HA H 4.356 0.015 1 250 49 28 PRO HB2 H 2.257 0.015 2 251 49 28 PRO HB3 H 1.939 0.015 2 252 49 28 PRO HG2 H 2.015 0.015 2 253 49 28 PRO HG3 H 1.949 0.015 2 254 49 28 PRO HD2 H 3.689 0.015 2 255 49 28 PRO HD3 H 3.631 0.015 2 256 49 28 PRO CA C 63.028 0.100 1 257 49 28 PRO CB C 32.163 0.100 1 258 49 28 PRO CG C 27.27 0.100 1 259 49 28 PRO CD C 50.99 0.100 1 260 50 29 LYS H H 8.26 0.015 1 261 50 29 LYS HA H 4.406 0.015 1 262 50 29 LYS HB2 H 1.885 0.015 2 263 50 29 LYS HB3 H 1.785 0.015 2 264 50 29 LYS HG2 H 1.513 0.015 2 265 50 29 LYS HG3 H 1.485 0.015 2 266 50 29 LYS HD2 H 1.709 0.015 2 267 50 29 LYS HD3 H 1.709 0.015 2 268 50 29 LYS HE2 H 3.009 0.015 2 269 50 29 LYS HE3 H 3.009 0.015 2 270 50 29 LYS HZ H 7.508 0.015 1 271 50 29 LYS CA C 56.333 0.100 1 272 50 29 LYS CB C 33.24 0.100 1 273 50 29 LYS CG C 24.781 0.100 1 274 50 29 LYS CD C 29.101 0.100 1 275 51 30 THR H H 8.075 0.015 1 276 51 30 THR HA H 4.479 0.015 1 277 51 30 THR HB H 4.418 0.015 1 278 51 30 THR HG2 H 1.197 0.015 1 279 51 30 THR CA C 60.849 0.100 1 280 51 30 THR CB C 70.123 0.100 1 281 51 30 THR CG2 C 21.695 0.100 1 282 51 30 THR N N 116.911 0.100 1 stop_ save_