data_26889 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C assignments for bovine insulin ; _BMRB_accession_number 26889 _BMRB_flat_file_name bmr26889.str _Entry_type original _Submission_date 2016-09-08 _Accession_date 2016-09-08 _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 Efimov Sergey V. . 2 Zgadzay Yuriy O. . 3 Klochkov Vladimir V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 301 "13C chemical shifts" 179 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-14 original BMRB . stop_ _Original_release_date 2016-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Spectroscopic and Structural Data for Bovine Insulin obtained by NMR ; _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 Zgadzay Yuriy . . 2 Efimov Sergey . . 3 Klochkov Vladimir . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'bound chains A and B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'bovine insulin, chain A and B' $bovine_insulin stop_ _System_molecular_weight 5734 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bovine_insulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bovine_insulin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'glucose metabolism' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; GIVEQCCASVCSLYQLENYC NFVNQHLCGSHLVEALYLVC GERGFFYTPKA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 VAL 4 GLU 5 GLN 6 CYS 7 CYS 8 ALA 9 SER 10 VAL 11 CYS 12 SER 13 LEU 14 TYR 15 GLN 16 LEU 17 GLU 18 ASN 19 TYR 20 CYS 21 ASN 22 PHE 23 VAL 24 ASN 25 GLN 26 HIS 27 LEU 28 CYS 29 GLY 30 SER 31 HIS 32 LEU 33 VAL 34 GLU 35 ALA 36 LEU 37 TYR 38 LEU 39 VAL 40 CYS 41 GLY 42 GLU 43 ARG 44 GLY 45 PHE 46 PHE 47 TYR 48 THR 49 PRO 50 LYS 51 ALA 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 $bovine_insulin cow 9913 Eukaryota Metazoa Bos taurus 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 $bovine_insulin 'obtained from a vendor' . Bos taurus . . 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 $bovine_insulin 1.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 2.86 . pH pressure 1 . atm temperature 293 . 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 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' 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 'bovine insulin, chain A and 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 GLY HA2 H 4.02 0.015 1 2 1 1 GLY HA3 H 4.02 0.015 1 3 1 1 GLY CA C 43.46 0.1 1 4 2 2 ILE H H 8.87 0.015 1 5 2 2 ILE HA H 3.85 0.015 1 6 2 2 ILE HB H 1.1 0.015 1 7 2 2 ILE HG12 H 1.23 0.015 1 8 2 2 ILE HG13 H 1.23 0.015 1 9 2 2 ILE HG2 H 0.72 0.015 1 10 2 2 ILE HD1 H 0.51 0.015 1 11 2 2 ILE CA C 57.42 0.1 1 12 2 2 ILE CB C 41.29 0.1 1 13 2 2 ILE CG1 C 25.87 0.1 1 14 2 2 ILE CG2 C 18.60 0.1 1 15 2 2 ILE CD1 C 14.97 0.1 1 16 3 3 VAL H H 8.4 0.015 1 17 3 3 VAL HA H 3.63 0.015 1 18 3 3 VAL HB H 2.07 0.015 1 19 3 3 VAL HG1 H 1.08 0.015 2 20 3 3 VAL HG2 H 1.0 0.015 2 21 3 3 VAL CA C 66.53 0.1 1 22 3 3 VAL CB C 27.77 0.1 1 23 3 3 VAL CG1 C 21.35 0.1 2 24 3 3 VAL CG2 C 21.50 0.1 2 25 4 4 GLU H H 8.17 0.015 1 26 4 4 GLU HA H 4.03 0.015 1 27 4 4 GLU HB2 H 2.17 0.015 2 28 4 4 GLU HB3 H 2.08 0.015 2 29 4 4 GLU HG2 H 2.59 0.015 2 30 4 4 GLU HG3 H 2.44 0.015 2 31 4 4 GLU CA C 57.57 0.1 1 32 4 4 GLU CB C 31.03 0.1 1 33 4 4 GLU CG C 34.22 0.1 1 34 5 5 GLN H H 8.32 0.015 1 35 5 5 GLN HA H 4.11 0.015 1 36 5 5 GLN HB2 H 2.21 0.015 2 37 5 5 GLN HB3 H 2.08 0.015 2 38 5 5 GLN HG2 H 2.64 0.015 2 39 5 5 GLN HG3 H 2.49 0.015 2 40 5 5 GLN HE21 H 7.13 0.015 2 41 5 5 GLN HE22 H 6.87 0.015 2 42 5 5 GLN CA C 61.86 0.1 1 43 5 5 GLN CB C 32.06 0.1 1 44 5 5 GLN CG C 36.96 0.1 1 45 6 6 CYS H H 8.41 0.015 1 46 6 6 CYS HA H 4.97 0.015 1 47 6 6 CYS HB2 H 3.28 0.015 2 48 6 6 CYS HB3 H 2.90 0.015 2 49 6 6 CYS CA C 54.38 0.1 1 50 6 6 CYS CB C 38.05 0.1 1 51 7 7 CYS H H 8.14 0.015 1 52 7 7 CYS HA H 4.89 0.015 1 53 7 7 CYS HB2 H 2.80 0.015 2 54 7 7 CYS HB3 H 3.06 0.015 2 55 7 7 CYS CA C 53.03 0.1 1 56 7 7 CYS CB C 38.07 0.1 1 57 8 8 ALA H H 8.25 0.015 1 58 8 8 ALA HA H 4.18 0.015 1 59 8 8 ALA HB H 1.6 0.015 1 60 8 8 ALA CA C 58.33 0.1 1 61 8 8 ALA CB C 18.64 0.1 1 62 9 9 SER H H 7.02 0.015 1 63 9 9 SER HA H 4.78 0.015 1 64 9 9 SER HB2 H 4.09 0.015 2 65 9 9 SER HB3 H 3.9 0.015 2 66 9 9 SER CA C 55.63 0.1 1 67 9 9 SER CB C 69.74 0.1 1 68 10 10 VAL H H 7.87 0.015 1 69 10 10 VAL HA H 4.39 0.015 1 70 10 10 VAL HB H 1.74 0.015 1 71 10 10 VAL HG1 H 0.43 0.015 2 72 10 10 VAL HG2 H 0.63 0.015 2 73 10 10 VAL CA C 65.90 0.1 1 74 10 10 VAL CB C 29.04 0.1 1 75 10 10 VAL CG1 C 20.28 0.1 2 76 10 10 VAL CG2 C 21.24 0.1 2 77 11 11 CYS H H 8.53 0.015 1 78 11 11 CYS HA H 5.11 0.015 1 79 11 11 CYS HB2 H 2.92 0.015 2 80 11 11 CYS HB3 H 2.98 0.015 2 81 11 11 CYS CA C 53.62 0.1 1 82 11 11 CYS CB C 42.13 0.1 1 83 12 12 SER H H 8.79 0.015 1 84 12 12 SER HA H 4.59 0.015 1 85 12 12 SER HB2 H 4.01 0.015 2 86 12 12 SER HB3 H 4.31 0.015 2 87 12 12 SER CA C 53.90 0.1 1 88 12 12 SER CB C 69.99 0.1 1 89 13 13 LEU H H 8.68 0.015 1 90 13 13 LEU HA H 3.8 0.015 1 91 13 13 LEU HB2 H 1.39 0.015 1 92 13 13 LEU HB3 H 1.39 0.015 1 93 13 13 LEU HG H 1.30 0.015 1 94 13 13 LEU HD1 H 0.75 0.015 2 95 13 13 LEU HD2 H 0.78 0.015 2 96 13 13 LEU CA C 60.19 0.1 1 97 13 13 LEU CB C 41.27 0.1 1 98 13 13 LEU CG C 26.84 0.1 1 99 13 13 LEU CD1 C 24.12 0.1 2 100 13 13 LEU CD2 C 24.90 0.1 2 101 14 14 TYR H H 7.6 0.015 1 102 14 14 TYR HA H 4.15 0.015 1 103 14 14 TYR HB2 H 2.99 0.015 2 104 14 14 TYR HB3 H 2.96 0.015 2 105 14 14 TYR HD1 H 7.08 0.015 3 106 14 14 TYR HD2 H 7.08 0.015 3 107 14 14 TYR HE1 H 6.87 0.015 3 108 14 14 TYR HE2 H 6.87 0.015 3 109 14 14 TYR CA C 63.76 0.1 1 110 14 14 TYR CB C 41.24 0.1 1 111 14 14 TYR CD1 C 132.83 0.1 3 112 14 14 TYR CD2 C 132.83 0.1 3 113 14 14 TYR CE1 C 118.41 0.1 3 114 14 14 TYR CE2 C 118.41 0.1 3 115 15 15 GLN H H 8.05 0.015 1 116 15 15 GLN HA H 4.39 0.015 1 117 15 15 GLN HB2 H 2.12 0.015 1 118 15 15 GLN HB3 H 2.12 0.015 1 119 15 15 GLN HG2 H 2.30 0.015 2 120 15 15 GLN HG3 H 2.63 0.015 2 121 15 15 GLN HE21 H 7.0 0.015 2 122 15 15 GLN HE22 H 6.88 0.015 2 123 15 15 GLN CA C 52.77 0.1 1 124 15 15 GLN CB C 31.16 0.1 1 125 15 15 GLN CG C 34.48 0.1 1 126 16 16 LEU H H 8.14 0.015 1 127 16 16 LEU HA H 4.17 0.015 1 128 16 16 LEU HB2 H 1.73 0.015 2 129 16 16 LEU HB3 H 1.94 0.015 2 130 16 16 LEU HG H 1.6 0.015 1 131 16 16 LEU HD1 H 0.78 0.015 2 132 16 16 LEU HD2 H 0.83 0.015 2 133 16 16 LEU CA C 55.27 0.1 1 134 16 16 LEU CB C 42.22 0.1 1 135 16 16 LEU CG C 28.18 0.1 1 136 16 16 LEU CD1 C 25.91 0.1 2 137 16 16 LEU CD2 C 25.98 0.1 2 138 17 17 GLU H H 7.39 0.015 1 139 17 17 GLU HA H 4.49 0.015 1 140 17 17 GLU HB2 H 2.12 0.015 1 141 17 17 GLU HB3 H 2.12 0.015 1 142 17 17 GLU HG2 H 2.59 0.015 2 143 17 17 GLU HG3 H 2.44 0.015 2 144 17 17 GLU CA C 56.86 0.1 1 145 17 17 GLU CB C 27.93 0.1 1 146 17 17 GLU CG C 33.11 0.1 1 147 18 18 ASN H H 7.92 0.015 1 148 18 18 ASN HA H 4.5 0.015 1 149 18 18 ASN HB2 H 2.97 0.015 2 150 18 18 ASN HB3 H 2.43 0.015 2 151 18 18 ASN HD21 H 6.82 0.015 2 152 18 18 ASN HD22 H 7.31 0.015 2 153 18 18 ASN CA C 57.50 0.1 1 154 18 18 ASN CB C 38.31 0.1 1 155 19 19 TYR H H 7.89 0.015 1 156 19 19 TYR HA H 4.43 0.015 1 157 19 19 TYR HB2 H 3.44 0.015 2 158 19 19 TYR HB3 H 2.85 0.015 2 159 19 19 TYR HD1 H 7.27 0.015 3 160 19 19 TYR HD2 H 7.27 0.015 3 161 19 19 TYR HE1 H 6.83 0.015 3 162 19 19 TYR HE2 H 6.83 0.015 3 163 19 19 TYR CA C 57.16 0.1 1 164 19 19 TYR CB C 50.31 0.1 1 165 19 19 TYR CD1 C 133.97 0.1 3 166 19 19 TYR CD2 C 133.97 0.1 3 167 19 19 TYR CE1 C 117.84 0.1 3 168 19 19 TYR CE2 C 117.84 0.1 3 169 20 20 CYS H H 7.31 0.015 1 170 20 20 CYS HA H 5.45 0.015 1 171 20 20 CYS HB2 H 3.44 0.015 2 172 20 20 CYS HB3 H 2.85 0.015 2 173 20 20 CYS CA C 52.82 0.1 1 174 20 20 CYS CB C 42.10 0.1 1 175 21 21 ASN H H 8.22 0.015 1 176 21 21 ASN HA H 4.98 0.015 1 177 21 21 ASN HB2 H 2.71 0.015 1 178 21 21 ASN HB3 H 2.71 0.015 1 179 21 21 ASN HD21 H 6.81 0.015 2 180 21 21 ASN HD22 H 7.28 0.015 2 181 21 21 ASN CA C 52.46 0.1 1 182 21 21 ASN CB C 38.27 0.1 1 183 22 22 PHE HA H 4.26 0.015 1 184 22 22 PHE HB2 H 3.17 0.015 1 185 22 22 PHE HB3 H 3.17 0.015 1 186 22 22 PHE HD1 H 7.24 0.015 3 187 22 22 PHE HD2 H 7.24 0.015 3 188 22 22 PHE HE1 H 7.37 0.015 3 189 22 22 PHE HE2 H 7.37 0.015 3 190 22 22 PHE HZ H 7.29 0.015 1 191 22 22 PHE CA C 57.19 0.1 1 192 22 22 PHE CB C 39.71 0.1 1 193 22 22 PHE CD1 C 132.58 0.1 3 194 22 22 PHE CD2 C 132.58 0.1 3 195 22 22 PHE CE1 C 130.61 0.1 3 196 22 22 PHE CE2 C 130.61 0.1 3 197 22 22 PHE CZ C 131.22 0.1 1 198 23 23 VAL H H 8.23 0.015 1 199 23 23 VAL HA H 4.08 0.015 1 200 23 23 VAL HB H 1.88 0.015 1 201 23 23 VAL HG1 H 0.83 0.015 2 202 23 23 VAL HG2 H 0.86 0.015 2 203 23 23 VAL CA C 65.93 0.1 1 204 23 23 VAL CB C 32.79 0.1 1 205 23 23 VAL CG1 C 20.53 0.1 2 206 23 23 VAL CG2 C 20.91 0.1 2 207 24 24 ASN H H 8.56 0.015 1 208 24 24 ASN HA H 4.67 0.015 1 209 24 24 ASN HB2 H 2.71 0.015 1 210 24 24 ASN HB3 H 2.71 0.015 1 211 24 24 ASN HD21 H 6.92 0.015 2 212 24 24 ASN HD22 H 7.56 0.015 2 213 24 24 ASN CA C 53.15 0.1 1 214 24 24 ASN CB C 38.33 0.1 1 215 25 25 GLN H H 8.17 0.015 1 216 25 25 GLN HA H 4.03 0.015 1 217 25 25 GLN HB2 H 1.99 0.015 2 218 25 25 GLN HB3 H 2.07 0.015 2 219 25 25 GLN HG2 H 2.12 0.015 2 220 25 25 GLN HG3 H 2.22 0.015 2 221 25 25 GLN HE21 H 7.44 0.015 2 222 25 25 GLN HE22 H 6.84 0.015 2 223 25 25 GLN CA C 60.98 0.1 1 224 25 25 GLN CB C 33.95 0.1 1 225 25 25 GLN CG C 34.00 0.1 1 226 26 26 HIS H H 8.73 0.015 1 227 26 26 HIS HA H 4.48 0.015 1 228 26 26 HIS HB2 H 3.28 0.015 2 229 26 26 HIS HB3 H 3.55 0.015 2 230 26 26 HIS HD2 H 7.34 0.015 1 231 26 26 HIS HE1 H 8.57 0.015 1 232 26 26 HIS CA C 56.31 0.1 1 233 26 26 HIS CB C 28.24 0.1 1 234 26 26 HIS CD2 C 121.03 0.1 1 235 26 26 HIS CE1 C 136.14 0.1 1 236 27 27 LEU H H 9.17 0.015 1 237 27 27 LEU HA H 4.51 0.015 1 238 27 27 LEU HB2 H 1.77 0.015 2 239 27 27 LEU HB3 H 1.45 0.015 2 240 27 27 LEU HG H 1.55 0.015 1 241 27 27 LEU HD1 H 0.7 0.015 2 242 27 27 LEU HD2 H 0.87 0.015 2 243 27 27 LEU CA C 54.93 0.1 1 244 27 27 LEU CB C 45.85 0.1 1 245 27 27 LEU CG C 25.78 0.1 1 246 27 27 LEU CD1 C 23.60 0.1 2 247 27 27 LEU CD2 C 26.17 0.1 2 248 28 28 CYS H H 8.39 0.015 1 249 28 28 CYS HA H 5.04 0.015 1 250 28 28 CYS HB2 H 3.25 0.015 2 251 28 28 CYS HB3 H 2.96 0.015 2 252 28 28 CYS CA C 53.89 0.1 1 253 28 28 CYS CB C 43.87 0.1 1 254 29 29 GLY H H 9.74 0.015 1 255 29 29 GLY HA2 H 3.84 0.015 2 256 29 29 GLY HA3 H 3.94 0.015 2 257 29 29 GLY CA C 45.13 0.1 1 258 30 30 SER H H 8.9 0.015 1 259 30 30 SER HA H 4.58 0.015 1 260 30 30 SER HB2 H 3.07 0.015 2 261 30 30 SER HB3 H 3.61 0.015 2 262 30 30 SER CA C 58.84 0.1 1 263 30 30 SER CB C 65.67 0.1 1 264 31 31 HIS H H 7.78 0.015 1 265 31 31 HIS HA H 4.33 0.015 1 266 31 31 HIS HB2 H 3.52 0.015 2 267 31 31 HIS HB3 H 3.22 0.015 2 268 31 31 HIS HD2 H 7.44 0.015 1 269 31 31 HIS HE1 H 8.64 0.015 1 270 31 31 HIS CA C 60.79 0.1 1 271 31 31 HIS CB C 27.91 0.1 1 272 31 31 HIS CD2 C 120.34 0.1 1 273 31 31 HIS CE1 C 136.76 0.1 1 274 32 32 LEU H H 8.47 0.015 1 275 32 32 LEU HA H 4.09 0.015 1 276 32 32 LEU HB2 H 1.17 0.015 2 277 32 32 LEU HB3 H 1.92 0.015 2 278 32 32 LEU HG H 1.63 0.015 1 279 32 32 LEU HD1 H 0.8 0.015 2 280 32 32 LEU HD2 H 0.85 0.015 2 281 32 32 LEU CA C 56.43 0.1 1 282 32 32 LEU CB C 42.36 0.1 1 283 32 32 LEU CG C 28.00 0.1 1 284 32 32 LEU CD1 C 20.02 0.1 2 285 32 32 LEU CD2 C 22.76 0.1 2 286 33 33 VAL H H 6.86 0.015 1 287 33 33 VAL HA H 3.93 0.015 1 288 33 33 VAL HB H 1.89 0.015 1 289 33 33 VAL HG1 H 1.13 0.015 2 290 33 33 VAL HG2 H 1.25 0.015 2 291 33 33 VAL CA C 65.15 0.1 1 292 33 33 VAL CB C 26.83 0.1 1 293 33 33 VAL CG1 C 22.25 0.1 2 294 33 33 VAL CG2 C 23.06 0.1 2 295 34 34 GLU H H 7.52 0.015 1 296 34 34 GLU HA H 4.0 0.015 1 297 34 34 GLU HB2 H 2.04 0.015 2 298 34 34 GLU HB3 H 1.99 0.015 2 299 34 34 GLU HG2 H 2.39 0.015 2 300 34 34 GLU HG3 H 2.44 0.015 2 301 34 34 GLU CA C 63.99 0.1 1 302 34 34 GLU CB C 31.40 0.1 1 303 34 34 GLU CG C 35.33 0.1 1 304 35 35 ALA H H 8.2 0.015 1 305 35 35 ALA HA H 4.23 0.015 1 306 35 35 ALA HB H 1.33 0.015 1 307 35 35 ALA CA C 54.68 0.1 1 308 35 35 ALA CB C 19.21 0.1 1 309 36 36 LEU H H 8.38 0.015 1 310 36 36 LEU HA H 4.06 0.015 1 311 36 36 LEU HB2 H 1.91 0.015 2 312 36 36 LEU HB3 H 1.45 0.015 2 313 36 36 LEU HG H 1.61 0.015 1 314 36 36 LEU HD1 H 0.86 0.015 2 315 36 36 LEU HD2 H 0.84 0.015 2 316 36 36 LEU CA C 58.49 0.1 1 317 36 36 LEU CB C 40.04 0.1 1 318 36 36 LEU CG C 27.86 0.1 1 319 36 36 LEU CD1 C 24.36 0.1 2 320 36 36 LEU CD2 C 21.69 0.1 2 321 37 37 TYR H H 8.61 0.015 1 322 37 37 TYR HA H 4.65 0.015 1 323 37 37 TYR HB2 H 2.97 0.015 2 324 37 37 TYR HB3 H 2.84 0.015 2 325 37 37 TYR HD1 H 7.19 0.015 3 326 37 37 TYR HD2 H 7.19 0.015 3 327 37 37 TYR HE1 H 7.0 0.015 3 328 37 37 TYR HE2 H 7.0 0.015 3 329 37 37 TYR CA C 56.59 0.1 1 330 37 37 TYR CB C 37.76 0.1 1 331 37 37 TYR CD1 C 129.84 0.1 3 332 37 37 TYR CD2 C 129.84 0.1 3 333 37 37 TYR CE1 C 118.94 0.1 3 334 37 37 TYR CE2 C 118.94 0.1 3 335 38 38 LEU H H 7.44 0.015 1 336 38 38 LEU HA H 4.12 0.015 1 337 38 38 LEU HB2 H 1.44 0.015 2 338 38 38 LEU HB3 H 2.03 0.015 2 339 38 38 LEU HG H 1.75 0.015 1 340 38 38 LEU HD1 H 1.08 0.015 2 341 38 38 LEU HD2 H 1.0 0.015 2 342 38 38 LEU CA C 61.87 0.1 1 343 38 38 LEU CB C 42.36 0.1 1 344 38 38 LEU CG C 26.86 0.1 1 345 38 38 LEU CD1 C 23.22 0.1 2 346 38 38 LEU CD2 C 25.72 0.1 2 347 39 39 VAL H H 8.56 0.015 1 348 39 39 VAL HA H 3.82 0.015 1 349 39 39 VAL HB H 1.92 0.015 1 350 39 39 VAL HG1 H 0.92 0.015 2 351 39 39 VAL HG2 H 0.99 0.015 2 352 39 39 VAL CA C 65.18 0.1 1 353 39 39 VAL CB C 27.33 0.1 1 354 39 39 VAL CG1 C 20.37 0.1 2 355 39 39 VAL CG2 C 23.04 0.1 2 356 40 40 CYS H H 8.6 0.015 1 357 40 40 CYS HA H 4.79 0.015 1 358 40 40 CYS HB2 H 3.03 0.015 2 359 40 40 CYS HB3 H 3.52 0.015 2 360 40 40 CYS CA C 54.68 0.1 1 361 40 40 CYS CB C 44.38 0.1 1 362 41 41 GLY H H 7.36 0.015 1 363 41 41 GLY HA2 H 3.97 0.015 2 364 41 41 GLY HA3 H 3.87 0.015 2 365 41 41 GLY CA C 47.11 0.1 1 366 42 42 GLU H H 9.15 0.015 1 367 42 42 GLU HA H 4.18 0.015 1 368 42 42 GLU HB2 H 2.11 0.015 2 369 42 42 GLU HB3 H 2.25 0.015 2 370 42 42 GLU HG2 H 2.58 0.015 2 371 42 42 GLU HG3 H 2.62 0.015 2 372 42 42 GLU CA C 60.21 0.1 1 373 42 42 GLU CB C 33.13 0.1 1 374 42 42 GLU CG C 32.19 0.1 1 375 43 43 ARG H H 8.04 0.015 1 376 43 43 ARG HA H 4.15 0.015 1 377 43 43 ARG HB2 H 1.66 0.015 2 378 43 43 ARG HB3 H 1.75 0.015 2 379 43 43 ARG HG2 H 1.39 0.015 2 380 43 43 ARG HG3 H 1.43 0.015 2 381 43 43 ARG HD2 H 2.95 0.015 2 382 43 43 ARG HD3 H 3.07 0.015 2 383 43 43 ARG HE H 7.45 0.015 1 384 43 43 ARG HH11 H 6.84 0.015 1 385 43 43 ARG HH12 H 6.84 0.015 1 386 43 43 ARG HH21 H 6.84 0.015 1 387 43 43 ARG HH22 H 6.84 0.015 1 388 43 43 ARG CA C 59.64 0.1 1 389 43 43 ARG CB C 33.47 0.1 1 390 43 43 ARG CG C 26.85 0.1 1 391 43 43 ARG CD C 48.42 0.1 1 392 44 44 GLY H H 7.42 0.015 1 393 44 44 GLY HA2 H 3.83 0.015 2 394 44 44 GLY HA3 H 3.93 0.015 2 395 44 44 GLY CA C 47.05 0.1 1 396 45 45 PHE H H 8.71 0.015 1 397 45 45 PHE HA H 5.42 0.015 1 398 45 45 PHE HB2 H 3.1 0.015 2 399 45 45 PHE HB3 H 3.44 0.015 2 400 45 45 PHE HD1 H 6.82 0.015 3 401 45 45 PHE HD2 H 6.82 0.015 3 402 45 45 PHE HE1 H 7.09 0.015 3 403 45 45 PHE HE2 H 7.09 0.015 3 404 45 45 PHE HZ H 7.00 0.015 1 405 45 45 PHE CA C 57.54 0.1 1 406 45 45 PHE CB C 39.72 0.1 1 407 45 45 PHE CD1 C 130.65 0.1 3 408 45 45 PHE CD2 C 130.65 0.1 3 409 45 45 PHE CE1 C 133.04 0.1 3 410 45 45 PHE CE2 C 133.04 0.1 3 411 45 45 PHE CZ C 133.11 0.1 1 412 46 46 PHE H H 8.58 0.015 1 413 46 46 PHE HA H 5.09 0.015 1 414 46 46 PHE HB2 H 3.0 0.015 2 415 46 46 PHE HB3 H 2.79 0.015 2 416 46 46 PHE HD1 H 7.21 0.015 3 417 46 46 PHE HD2 H 7.21 0.015 3 418 46 46 PHE HE1 H 7.36 0.015 3 419 46 46 PHE HE2 H 7.36 0.015 3 420 46 46 PHE HZ H 7.28 0.015 1 421 46 46 PHE CA C 55.82 0.1 1 422 46 46 PHE CB C 42.08 0.1 1 423 46 46 PHE CD1 C 131.75 0.1 3 424 46 46 PHE CD2 C 131.75 0.1 3 425 46 46 PHE CE1 C 132.09 0.1 3 426 46 46 PHE CE2 C 132.09 0.1 3 427 46 46 PHE CZ C 130.51 0.1 1 428 47 47 TYR H H 8.66 0.015 1 429 47 47 TYR HA H 4.78 0.015 1 430 47 47 TYR HB2 H 2.99 0.015 2 431 47 47 TYR HB3 H 3.09 0.015 2 432 47 47 TYR HD1 H 7.0 0.015 3 433 47 47 TYR HD2 H 7.0 0.015 3 434 47 47 TYR HE1 H 6.62 0.015 3 435 47 47 TYR HE2 H 6.62 0.015 3 436 47 47 TYR CA C 55.80 0.1 1 437 47 47 TYR CB C 37.75 0.1 1 438 47 47 TYR CD1 C 132.58 0.1 3 439 47 47 TYR CD2 C 132.58 0.1 3 440 47 47 TYR CE1 C 117.73 0.1 3 441 47 47 TYR CE2 C 117.73 0.1 3 442 48 48 THR H H 7.14 0.015 1 443 48 48 THR HA H 5.0 0.015 1 444 48 48 THR HB H 3.85 0.015 1 445 48 48 THR HG2 H 1.0 0.015 1 446 48 48 THR CA C 55.79 0.1 1 447 48 48 THR CB C 71.43 0.1 1 448 48 48 THR CG2 C 18.92 0.1 1 449 49 49 PRO HA H 4.34 0.015 1 450 49 49 PRO HB2 H 2.23 0.015 1 451 49 49 PRO HB3 H 2.23 0.015 1 452 49 49 PRO HG2 H 1.9 0.015 1 453 49 49 PRO HG3 H 2.12 0.015 1 454 49 49 PRO HD2 H 3.58 0.015 1 455 49 49 PRO HD3 H 3.64 0.015 1 456 49 49 PRO CA C 69.42 0.1 1 457 49 49 PRO CB C 33.99 0.1 1 458 49 49 PRO CG C 33.11 0.1 1 459 49 49 PRO CD C 57.43 0.1 1 460 50 50 LYS H H 8.4 0.015 1 461 50 50 LYS HA H 4.35 0.015 1 462 50 50 LYS HB2 H 1.80 0.015 2 463 50 50 LYS HB3 H 1.93 0.015 2 464 50 50 LYS HG2 H 1.45 0.015 2 465 50 50 LYS HG3 H 1.53 0.015 2 466 50 50 LYS HD2 H 1.71 0.015 1 467 50 50 LYS HD3 H 1.71 0.015 1 468 50 50 LYS HE2 H 3.02 0.015 1 469 50 50 LYS HE3 H 3.02 0.015 1 470 50 50 LYS HZ H 7.57 0.015 1 471 50 50 LYS CA C 57.18 0.1 1 472 50 50 LYS CB C 32.61 0.1 1 473 50 50 LYS CG C 24.79 0.1 1 474 50 50 LYS CD C 26.85 0.1 1 475 50 50 LYS CE C 45.13 0.1 1 476 51 51 ALA H H 7.93 0.015 1 477 51 51 ALA HA H 4.29 0.015 1 478 51 51 ALA HB H 1.46 0.015 1 479 51 51 ALA CA C 51.76 0.1 1 480 51 51 ALA CB C 19.50 0.1 1 stop_ save_