data_30755 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; B24Y DKP insulin ; _BMRB_accession_number 30755 _BMRB_flat_file_name bmr30755.str _Entry_type original _Submission_date 2020-05-24 _Accession_date 2020-05-24 _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 Weiss M. A. . 2 Yang Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 288 "13C chemical shifts" 139 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-03 original BMRB . stop_ _Original_release_date 2020-07-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Evolution of Insulin at the Edge of Non-Foldability ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rege N. R. . 2 Yang Y. . . 3 Weiss M. A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Insulin chain A, Insulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 unit_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 2383.698 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC N ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 VAL 4 GLU 5 GLN 6 CYS 7 CYS 8 THR 9 SER 10 ILE 11 CYS 12 SER 13 LEU 14 TYR 15 GLN 16 LEU 17 GLU 18 ASN 19 TYR 20 CYS 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 3426.894 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSDLVEALYLVCG ERGYFYTKPT ; 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 ASP 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 TYR 25 46 PHE 26 47 TYR 27 48 THR 28 49 LYS 29 50 PRO 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens INS $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens INS 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 'recombinant technology' . Komagataella pastoris . . $entity_2 'recombinant technology' . Komagataella pastoris . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' $entity_2 0.5 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM B24DKP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'Insight II' _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D NOESY' _Sample_label $sample_1 save_ save_3D_13C-EDITED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-EDITED NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 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' 0.1 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . mM pH 7.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbons' ppm 0 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 urea N 15 nitrogen ppm 76.8 external 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 '4D NOESY' '3D 13C-EDITED NOESY' '3D CBCA(CO)NH' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 3.99 . . 2 1 1 GLY HA3 H 3.99 . . 3 1 1 GLY CA C 43.63 . . 4 2 2 ILE HA H 3.75 . . 5 2 2 ILE HB H 2.17 . . 6 2 2 ILE HG12 H 0.78 . . 7 2 2 ILE HG13 H 1.01 . . 8 2 2 ILE HG2 H 0.560 . . 9 2 2 ILE HD1 H 0.420 . . 10 2 2 ILE CA C 63.38 . . 11 2 2 ILE CB C 37.49 . . 12 2 2 ILE CG1 C 28.25 . . 13 2 2 ILE CG2 C 17.010 . . 14 2 2 ILE CD1 C 14.42 . . 15 3 3 VAL H H 8.14 . . 16 3 3 VAL HA H 3.52 . . 17 3 3 VAL HB H 1.88 . . 18 3 3 VAL HG1 H 0.77 . . 19 3 3 VAL HG2 H 0.86 . . 20 3 3 VAL CA C 65.73 . . 21 3 3 VAL CB C 31.36 . . 22 3 3 VAL CG1 C 21.17 . . 23 3 3 VAL CG2 C 22.63 . . 24 3 3 VAL N N 123.09 . . 25 4 4 GLU H H 8.29 . . 26 4 4 GLU HA H 4.070 . . 27 4 4 GLU HB2 H 2.09 . . 28 4 4 GLU HB3 H 2.09 . . 29 4 4 GLU HG2 H 2.42 . . 30 4 4 GLU HG3 H 2.16 . . 31 4 4 GLU CA C 59.77 . . 32 4 4 GLU CB C 28.800 . . 33 4 4 GLU CG C 37.08 . . 34 4 4 GLU N N 121.29 . . 35 5 5 GLN HA H 3.990 . . 36 5 5 GLN HB2 H 2.02 . . 37 5 5 GLN HB3 H 2.12 . . 38 5 5 GLN HG2 H 2.43 . . 39 5 5 GLN HG3 H 2.31 . . 40 5 5 GLN HE21 H 7.48 . . 41 5 5 GLN HE22 H 6.87 . . 42 5 5 GLN CA C 58.890 . . 43 5 5 GLN CB C 29.45 . . 44 5 5 GLN CG C 34.01 . . 45 5 5 GLN NE2 N 111.72 . . 46 6 6 CYS H H 8.29 . . 47 6 6 CYS HA H 4.97 . . 48 6 6 CYS HB2 H 3.99 . . 49 6 6 CYS HB3 H 2.83 . . 50 6 6 CYS CA C 54.63 . . 51 6 6 CYS N N 111.94 . . 52 7 7 CYS H H 8.16 . . 53 7 7 CYS HA H 4.83 . . 54 7 7 CYS HB2 H 3.25 . . 55 7 7 CYS HB3 H 3.72 . . 56 7 7 CYS CA C 56.89 . . 57 7 7 CYS CB C 38.90 . . 58 7 7 CYS N N 118.23 . . 59 8 8 THR H H 8.14 . . 60 8 8 THR HA H 4.00 . . 61 8 8 THR HB H 4.36 . . 62 8 8 THR HG2 H 1.19 . . 63 8 8 THR CA C 64.33 . . 64 8 8 THR CB C 68.76 . . 65 8 8 THR CG2 C 22.24 . . 66 8 8 THR N N 112.11 . . 67 9 9 SER HA H 4.69 . . 68 9 9 SER HB2 H 3.93 . . 69 9 9 SER HB3 H 3.79 . . 70 9 9 SER CA C 56.48 . . 71 9 9 SER CB C 64.70 . . 72 10 10 ILE H H 7.80 . . 73 10 10 ILE HA H 4.21 . . 74 10 10 ILE HB H 1.49 . . 75 10 10 ILE HG12 H 0.32 . . 76 10 10 ILE HG13 H 1.01 . . 77 10 10 ILE HG2 H 0.59 . . 78 10 10 ILE HD1 H 0.42 . . 79 10 10 ILE CA C 60.28 . . 80 10 10 ILE CB C 38.65 . . 81 10 10 ILE CG1 C 27.18 . . 82 10 10 ILE CG2 C 17.23 . . 83 10 10 ILE CD1 C 12.35 . . 84 10 10 ILE N N 117.59 . . 85 11 11 CYS H H 9.80 . . 86 11 11 CYS HB2 H 3.29 . . 87 11 11 CYS HB3 H 3.17 . . 88 12 12 SER H H 8.54 . . 89 12 12 SER HA H 4.56 . . 90 12 12 SER HB2 H 4.13 . . 91 12 12 SER HB3 H 3.95 . . 92 12 12 SER CA C 56.63 . . 93 12 12 SER CB C 65.74 . . 94 12 12 SER N N 116.69 . . 95 13 13 LEU H H 8.66 . . 96 13 13 LEU HA H 3.82 . . 97 13 13 LEU HB2 H 1.37 . . 98 13 13 LEU HB3 H 1.41 . . 99 13 13 LEU HG H 1.48 . . 100 13 13 LEU HD1 H 0.79 . . 101 13 13 LEU HD2 H 0.73 . . 102 13 13 LEU CA C 58.54 . . 103 13 13 LEU CB C 41.22 . . 104 13 13 LEU CG C 27.00 . . 105 13 13 LEU CD1 C 24.51 . . 106 13 13 LEU CD2 C 24.42 . . 107 13 13 LEU N N 122.22 . . 108 14 14 TYR H H 7.61 . . 109 14 14 TYR HA H 4.26 . . 110 14 14 TYR HB2 H 2.95 . . 111 14 14 TYR HB3 H 2.95 . . 112 14 14 TYR HD1 H 7.05 . . 113 14 14 TYR HD2 H 7.05 . . 114 14 14 TYR HE1 H 6.77 . . 115 14 14 TYR HE2 H 6.77 . . 116 14 14 TYR CA C 60.00 . . 117 14 14 TYR CB C 37.68 . . 118 14 14 TYR CD1 C 133.13 . . 119 14 14 TYR CD2 C 133.13 . . 120 14 14 TYR CE1 C 118.37 . . 121 14 14 TYR CE2 C 118.37 . . 122 14 14 TYR N N 115.76 . . 123 15 15 GLN H H 7.45 . . 124 15 15 GLN HA H 3.92 . . 125 15 15 GLN HB2 H 2.30 . . 126 15 15 GLN HB3 H 1.97 . . 127 15 15 GLN HG2 H 2.18 . . 128 15 15 GLN HG3 H 2.35 . . 129 15 15 GLN HE21 H 7.49 . . 130 15 15 GLN HE22 H 6.96 . . 131 15 15 GLN CA C 58.42 . . 132 15 15 GLN CB C 29.22 . . 133 15 15 GLN CG C 35.30 . . 134 15 15 GLN N N 118.22 . . 135 15 15 GLN NE2 N 111.95 . . 136 16 16 LEU H H 7.83 . . 137 16 16 LEU HA H 4.04 . . 138 16 16 LEU HB2 H 1.92 . . 139 16 16 LEU HB3 H 1.38 . . 140 16 16 LEU HG H 1.70 . . 141 16 16 LEU HD1 H 0.69 . . 142 16 16 LEU HD2 H 0.72 . . 143 16 16 LEU CA C 58.34 . . 144 16 16 LEU CB C 41.97 . . 145 16 16 LEU CG C 27.03 . . 146 16 16 LEU CD1 C 24.51 . . 147 16 16 LEU CD2 C 26.15 . . 148 16 16 LEU N N 119.71 . . 149 17 17 GLU H H 8.03 . . 150 17 17 GLU HA H 4.15 . . 151 17 17 GLU HB2 H 1.92 . . 152 17 17 GLU HB3 H 1.98 . . 153 17 17 GLU HG2 H 2.32 . . 154 17 17 GLU HG3 H 2.18 . . 155 17 17 GLU CA C 58.21 . . 156 17 17 GLU CB C 29.40 . . 157 17 17 GLU CG C 37.09 . . 158 17 17 GLU N N 115.88 . . 159 18 18 ASN H H 7.26 . . 160 18 18 ASN HA H 4.41 . . 161 18 18 ASN HB2 H 2.48 . . 162 18 18 ASN HB3 H 2.58 . . 163 18 18 ASN HD21 H 7.13 . . 164 18 18 ASN HD22 H 6.55 . . 165 18 18 ASN CA C 54.83 . . 166 18 18 ASN CB C 38.70 . . 167 18 18 ASN N N 116.11 . . 168 18 18 ASN ND2 N 112.11 . . 169 19 19 TYR H H 7.94 . . 170 19 19 TYR HA H 4.24 . . 171 19 19 TYR HB2 H 3.39 . . 172 19 19 TYR HB3 H 2.78 . . 173 19 19 TYR HD1 H 7.26 . . 174 19 19 TYR HD2 H 7.26 . . 175 19 19 TYR HE1 H 6.70 . . 176 19 19 TYR HE2 H 6.70 . . 177 19 19 TYR CA C 59.05 . . 178 19 19 TYR CB C 37.74 . . 179 19 19 TYR CD1 C 133.85 . . 180 19 19 TYR CD2 C 133.85 . . 181 19 19 TYR CE1 C 117.71 . . 182 19 19 TYR CE2 C 117.71 . . 183 19 19 TYR N N 117.40 . . 184 20 20 CYS H H 7.26 . . 185 20 20 CYS HA H 5.07 . . 186 20 20 CYS HB2 H 3.24 . . 187 20 20 CYS HB3 H 2.75 . . 188 20 20 CYS CA C 52.88 . . 189 20 20 CYS CB C 35.45 . . 190 20 20 CYS N N 115.75 . . 191 21 21 ASN H H 7.96 . . 192 21 21 ASN HA H 4.42 . . 193 21 21 ASN HB2 H 2.71 . . 194 21 21 ASN HB3 H 2.57 . . 195 21 21 ASN HD21 H 6.47 . . 196 21 21 ASN HD22 H 7.46 . . 197 21 21 ASN CA C 55.51 . . 198 21 21 ASN CB C 39.10 . . 199 21 21 ASN N N 125.26 . . 200 21 21 ASN ND2 N 112.52 . . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '4D NOESY' '3D 13C-EDITED NOESY' '3D CBCA(CO)NH' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 3.96 . . 2 22 1 PHE HB2 H 3.02 . . 3 22 1 PHE HB3 H 2.99 . . 4 22 1 PHE HD1 H 7.14 . . 5 22 1 PHE HD2 H 7.14 . . 6 22 1 PHE HE1 H 7.15 . . 7 22 1 PHE HE2 H 7.15 . . 8 22 1 PHE HZ H 7.23 . . 9 22 1 PHE CA C 57.73 . . 10 22 1 PHE CB C 41.37 . . 11 22 1 PHE CD1 C 132.17 . . 12 22 1 PHE CD2 C 132.17 . . 13 22 1 PHE CE1 C 130.15 . . 14 22 1 PHE CE2 C 130.15 . . 15 22 1 PHE CZ C 131.47 . . 16 23 2 VAL HA H 3.97 . . 17 23 2 VAL HB H 1.87 . . 18 23 2 VAL HG1 H 0.82 . . 19 23 2 VAL HG2 H 0.76 . . 20 23 2 VAL CA C 62.00 . . 21 23 2 VAL CB C 32.85 . . 22 23 2 VAL CG1 C 21.10 . . 23 23 2 VAL CG2 C 20.50 . . 24 24 3 ASN H H 8.52 . . 25 24 3 ASN HA H 4.54 . . 26 24 3 ASN HB2 H 2.68 . . 27 24 3 ASN HB3 H 2.76 . . 28 24 3 ASN HD21 H 6.82 . . 29 24 3 ASN HD22 H 7.51 . . 30 24 3 ASN CA C 53.46 . . 31 24 3 ASN CB C 38.31 . . 32 24 3 ASN N N 122.34 . . 33 24 3 ASN ND2 N 112.04 . . 34 25 4 GLN H H 8.12 . . 35 25 4 GLN HA H 4.46 . . 36 25 4 GLN HB2 H 2.02 . . 37 25 4 GLN HB3 H 1.89 . . 38 25 4 GLN HG2 H 2.10 . . 39 25 4 GLN HG3 H 2.16 . . 40 25 4 GLN HE21 H 6.81 . . 41 25 4 GLN HE22 H 7.34 . . 42 25 4 GLN CA C 54.81 . . 43 25 4 GLN CB C 31.30 . . 44 25 4 GLN CG C 33.08 . . 45 25 4 GLN N N 118.01 . . 46 25 4 GLN NE2 N 111.72 . . 47 26 5 HIS H H 8.45 . . 48 26 5 HIS HA H 4.33 . . 49 26 5 HIS HB2 H 3.05 . . 50 26 5 HIS HB3 H 3.42 . . 51 26 5 HIS CA C 57.87 . . 52 26 5 HIS CB C 29.16 . . 53 26 5 HIS N N 120.63 . . 54 27 6 LEU H H 8.97 . . 55 27 6 LEU HA H 4.54 . . 56 27 6 LEU HB2 H 0.70 . . 57 27 6 LEU HB3 H 1.70 . . 58 27 6 LEU HG H 1.59 . . 59 27 6 LEU HD1 H 0.80 . . 60 27 6 LEU HD2 H 0.69 . . 61 27 6 LEU CA C 53.72 . . 62 27 6 LEU CB C 44.72 . . 63 27 6 LEU CG C 25.59 . . 64 27 6 LEU CD1 C 26.47 . . 65 27 6 LEU CD2 C 23.80 . . 66 27 6 LEU N N 127.03 . . 67 28 7 CYS H H 8.82 . . 68 28 7 CYS HA H 4.91 . . 69 28 7 CYS HB2 H 3.18 . . 70 28 7 CYS HB3 H 2.90 . . 71 28 7 CYS CA C 53.92 . . 72 28 7 CYS CB C 47.34 . . 73 28 7 CYS N N 120.18 . . 74 29 8 GLY H H 9.32 . . 75 29 8 GLY HA2 H 3.79 . . 76 29 8 GLY HA3 H 3.79 . . 77 29 8 GLY CA C 46.65 . . 78 29 8 GLY N N 112.18 . . 79 30 9 SER HA H 4.09 . . 80 30 9 SER HB2 H 3.88 . . 81 30 9 SER HB3 H 3.99 . . 82 30 9 SER CA C 61.29 . . 83 30 9 SER CB C 62.56 . . 84 31 10 ASP H H 7.96 . . 85 31 10 ASP HA H 4.36 . . 86 31 10 ASP HB2 H 2.61 . . 87 31 10 ASP HB3 H 2.95 . . 88 31 10 ASP CA C 57.06 . . 89 31 10 ASP CB C 39.79 . . 90 31 10 ASP N N 121.06 . . 91 32 11 LEU H H 6.91 . . 92 32 11 LEU HA H 3.89 . . 93 32 11 LEU HB2 H 1.13 . . 94 32 11 LEU HB3 H 1.76 . . 95 32 11 LEU HG H 1.23 . . 96 32 11 LEU HD1 H 0.62 . . 97 32 11 LEU HD2 H 0.66 . . 98 32 11 LEU CA C 57.60 . . 99 32 11 LEU CB C 40.46 . . 100 32 11 LEU CG C 27.11 . . 101 32 11 LEU CD1 C 22.57 . . 102 32 11 LEU CD2 C 25.40 . . 103 32 11 LEU N N 121.07 . . 104 33 12 VAL H H 6.90 . . 105 33 12 VAL HA H 3.24 . . 106 33 12 VAL HB H 2.06 . . 107 33 12 VAL HG1 H 0.90 . . 108 33 12 VAL HG2 H 0.88 . . 109 33 12 VAL CA C 66.61 . . 110 33 12 VAL CB C 31.60 . . 111 33 12 VAL CG1 C 22.19 . . 112 33 12 VAL CG2 C 21.30 . . 113 33 12 VAL N N 117.41 . . 114 34 13 GLU H H 7.85 . . 115 34 13 GLU HA H 4.00 . . 116 34 13 GLU HB2 H 2.00 . . 117 34 13 GLU HB3 H 2.00 . . 118 34 13 GLU HG2 H 2.27 . . 119 34 13 GLU HG3 H 2.39 . . 120 34 13 GLU CA C 59.24 . . 121 34 13 GLU CB C 29.36 . . 122 34 13 GLU CG C 36.34 . . 123 34 13 GLU N N 117.72 . . 124 35 14 ALA H H 7.56 . . 125 35 14 ALA HA H 4.04 . . 126 35 14 ALA HB H 1.33 . . 127 35 14 ALA CA C 55.24 . . 128 35 14 ALA CB C 19.01 . . 129 35 14 ALA N N 121.73 . . 130 36 15 LEU H H 8.09 . . 131 36 15 LEU HA H 3.74 . . 132 36 15 LEU HB2 H 0.63 . . 133 36 15 LEU HB3 H 1.23 . . 134 36 15 LEU HG H 1.32 . . 135 36 15 LEU HD1 H 0.24 . . 136 36 15 LEU HD2 H 0.56 . . 137 36 15 LEU CA C 57.67 . . 138 36 15 LEU CB C 41.12 . . 139 36 15 LEU CG C 26.69 . . 140 36 15 LEU CD1 C 25.47 . . 141 36 15 LEU CD2 C 23.97 . . 142 36 15 LEU N N 118.14 . . 143 37 16 TYR H H 8.16 . . 144 37 16 TYR HA H 4.29 . . 145 37 16 TYR HB2 H 3.10 . . 146 37 16 TYR HB3 H 3.22 . . 147 37 16 TYR HD1 H 7.14 . . 148 37 16 TYR HD2 H 7.14 . . 149 37 16 TYR HE1 H 6.77 . . 150 37 16 TYR HE2 H 6.77 . . 151 37 16 TYR CA C 61.15 . . 152 37 16 TYR CB C 37.76 . . 153 37 16 TYR CD1 C 133.08 . . 154 37 16 TYR CD2 C 133.08 . . 155 37 16 TYR CE1 C 118.03 . . 156 37 16 TYR CE2 C 118.03 . . 157 37 16 TYR N N 119.84 . . 158 38 17 LEU H H 7.68 . . 159 38 17 LEU HA H 3.96 . . 160 38 17 LEU HB2 H 1.88 . . 161 38 17 LEU HB3 H 1.68 . . 162 38 17 LEU HG H 1.76 . . 163 38 17 LEU HD1 H 0.91 . . 164 38 17 LEU HD2 H 0.88 . . 165 38 17 LEU CA C 57.68 . . 166 38 17 LEU CB C 42.12 . . 167 38 17 LEU CG C 26.92 . . 168 38 17 LEU CD1 C 24.91 . . 169 38 17 LEU CD2 C 23.74 . . 170 38 17 LEU N N 129.99 . . 171 39 18 VAL H H 8.36 . . 172 39 18 VAL HA H 3.70 . . 173 39 18 VAL HB H 1.95 . . 174 39 18 VAL HG1 H 0.96 . . 175 39 18 VAL HG2 H 0.81 . . 176 39 18 VAL CA C 65.66 . . 177 39 18 VAL CB C 32.74 . . 178 39 18 VAL CG1 C 23.11 . . 179 39 18 VAL CG2 C 21.55 . . 180 39 18 VAL N N 118.27 . . 181 40 19 CYS H H 8.68 . . 182 40 19 CYS HA H 4.73 . . 183 40 19 CYS HB2 H 3.21 . . 184 40 19 CYS HB3 H 2.82 . . 185 40 19 CYS CA C 53.95 . . 186 40 19 CYS CB C 36.54 . . 187 40 19 CYS N N 115.85 . . 188 41 20 GLY H H 7.71 . . 189 41 20 GLY HA2 H 3.87 . . 190 41 20 GLY HA3 H 3.69 . . 191 41 20 GLY CA C 46.59 . . 192 41 20 GLY N N 108.84 . . 193 42 21 GLU H H 8.96 . . 194 42 21 GLU HA H 4.10 . . 195 42 21 GLU HB2 H 1.97 . . 196 42 21 GLU HB3 H 2.07 . . 197 42 21 GLU HG2 H 2.32 . . 198 42 21 GLU HG3 H 2.32 . . 199 42 21 GLU CA C 57.80 . . 200 42 21 GLU CB C 29.27 . . 201 42 21 GLU CG C 36.32 . . 202 42 21 GLU N N 124.32 . . 203 43 22 ARG H H 8.02 . . 204 43 22 ARG HA H 4.08 . . 205 43 22 ARG HB2 H 2.07 . . 206 43 22 ARG HB3 H 1.99 . . 207 43 22 ARG HG2 H 1.77 . . 208 43 22 ARG HG3 H 1.77 . . 209 43 22 ARG HD2 H 3.30 . . 210 43 22 ARG HD3 H 3.24 . . 211 43 22 ARG HE H 7.11 . . 212 43 22 ARG CA C 58.13 . . 213 43 22 ARG CB C 31.020 . . 214 43 22 ARG CG C 27.04 . . 215 43 22 ARG CD C 44.05 . . 216 43 22 ARG N N 117.96 . . 217 43 22 ARG NE N 84.12 . . 218 44 23 GLY H H 7.38 . . 219 44 23 GLY HA2 H 4.10 . . 220 44 23 GLY HA3 H 3.84 . . 221 45 24 TYR H H 7.64 . . 222 45 24 TYR HA H 5.19 . . 223 45 24 TYR HB2 H 3.04 . . 224 45 24 TYR HB3 H 2.94 . . 225 45 24 TYR HD1 H 6.73 . . 226 45 24 TYR HD2 H 6.73 . . 227 45 24 TYR HE1 H 6.67 . . 228 45 24 TYR HE2 H 6.67 . . 229 46 25 PHE H H 8.51 . . 230 46 25 PHE HA H 4.82 . . 231 46 25 PHE HB2 H 3.16 . . 232 46 25 PHE HB3 H 3.16 . . 233 46 25 PHE HD1 H 7.18 . . 234 46 25 PHE HD2 H 7.18 . . 235 46 25 PHE HE1 H 7.26 . . 236 46 25 PHE HE2 H 7.26 . . 237 47 26 TYR H H 8.16 . . 238 47 26 TYR HA H 4.64 . . 239 47 26 TYR HB2 H 2.98 . . 240 47 26 TYR HB3 H 2.98 . . 241 47 26 TYR HD1 H 6.96 . . 242 47 26 TYR HD2 H 6.96 . . 243 47 26 TYR HE1 H 6.67 . . 244 47 26 TYR HE2 H 6.67 . . 245 48 27 THR H H 7.74 . . 246 48 27 THR HA H 4.40 . . 247 48 27 THR HB H 4.08 . . 248 48 27 THR HG2 H 1.18 . . 249 49 28 LYS H H 8.24 . . 250 49 28 LYS HA H 4.35 . . 251 49 28 LYS HB2 H 1.79 . . 252 49 28 LYS HB3 H 1.70 . . 253 49 28 LYS HG2 H 1.43 . . 254 49 28 LYS HG3 H 1.43 . . 255 49 28 LYS HD2 H 1.64 . . 256 49 28 LYS HD3 H 1.64 . . 257 49 28 LYS HE2 H 2.91 . . 258 49 28 LYS HE3 H 2.91 . . 259 50 29 PRO HA H 4.48 . . 260 50 29 PRO HB2 H 2.28 . . 261 50 29 PRO HB3 H 2.04 . . 262 50 29 PRO HG2 H 1.98 . . 263 50 29 PRO HG3 H 2.00 . . 264 50 29 PRO HD2 H 3.74 . . 265 50 29 PRO HD3 H 3.59 . . 266 51 30 THR H H 7.76 . . 267 51 30 THR HA H 4.12 . . 268 51 30 THR HB H 4.23 . . 269 51 30 THR HG2 H 1.18 . . stop_ save_