data_25959 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; nigellin-1.1 ; _BMRB_accession_number 25959 _BMRB_flat_file_name bmr25959.str _Entry_type original _Submission_date 2016-01-20 _Accession_date 2016-01-20 _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 Bozin Timur N. . 2 Bocharov Eduard V. . 3 Rogozhin Eugene A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 209 "13C chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-19 original BMRB . stop_ _Original_release_date 2016-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel type of hairpin-like defense peptides from blackseed (Nigella sativa L.) contains three disulfide bridges ; _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 Rogozhin Eugene A. . 2 Kozlov Sergey A. . 3 Andreev Yaroslav A. . 4 Ryazantsev Dmitry Yu . 5 Grishin Eugene V. . 6 Bozin Timur N. . 7 Bocharov Eduard V. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 nigellin-1.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nigellin-1.1 $nigellin-1.1 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_nigellin-1.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nigellin-1.1 _Molecular_mass 4224.849 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; DRYQDCLSECNSRCTYIPDY AGMRACIGLCAPACLTSR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 ARG 3 3 TYR 4 4 GLN 5 5 ASP 6 6 CYS 7 7 LEU 8 8 SER 9 9 GLU 10 10 CYS 11 11 ASN 12 12 SER 13 13 ARG 14 14 CYS 15 15 THR 16 16 TYR 17 17 ILE 18 18 PRO 19 19 ASP 20 20 TYR 21 21 ALA 22 22 GLY 23 23 MET 24 24 ARG 25 25 ALA 26 26 CYS 27 27 ILE 28 28 GLY 29 29 LEU 30 30 CYS 31 31 ALA 32 32 PRO 33 33 ALA 34 34 CYS 35 35 LEU 36 36 THR 37 37 SER 38 38 ARG 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 $nigellin-1.1 eudicots 555479 Eukaryota Viridiplantae Nigella . 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 _Details $nigellin-1.1 'purified from the natural source' . . . . . 'Purified from seeds of Nigella sativa L.: hydrophobic solid phase extraction/cation-exchange FPLC/ size-exclusion FPLC/RP-HPLC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nigellin-1.1 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nigellin-1.1 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'stereospecific assignment' 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task '3D visualization' 'data analysis' processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_ACME _Saveframe_category software _Name ACME _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'coupling constant measurement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System 700' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_H2O save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_H2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_H2O save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_H2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_H2O save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_303 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 3.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_310 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 3.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_296 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 3.5 . pH pressure 1 . atm temperature 296 . 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 TSP C 13 'methyl carbon' ppm 0.00 internal direct . . . 0.251449530 TSP 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-13C HSQC aliphatic' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_H2O stop_ _Sample_conditions_label $sample_conditions_303 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nigellin-1.1 _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 ASP HA H 4.312 0.020 1 2 1 1 ASP HB2 H 3.009 0.020 2 3 1 1 ASP HB3 H 3.220 0.020 2 4 1 1 ASP CA C 53.121 0.3 1 5 1 1 ASP CB C 39.707 0.3 1 6 2 2 ARG H H 8.868 0.020 1 7 2 2 ARG HA H 4.174 0.020 1 8 2 2 ARG HB2 H 1.929 0.020 2 9 2 2 ARG HB3 H 1.959 0.020 2 10 2 2 ARG HG2 H 1.730 0.020 2 11 2 2 ARG HG3 H 1.782 0.020 2 12 2 2 ARG HD2 H 3.259 0.020 2 13 2 2 ARG HD3 H 3.298 0.020 2 14 2 2 ARG HE H 7.284 0.020 1 15 2 2 ARG CA C 59.523 0.3 1 16 2 2 ARG CB C 30.068 0.3 1 17 2 2 ARG CG C 27.184 0.3 1 18 2 2 ARG CD C 43.451 0.3 1 19 3 3 TYR H H 8.358 0.020 1 20 3 3 TYR HA H 4.283 0.020 1 21 3 3 TYR HB2 H 3.164 0.020 1 22 3 3 TYR HB3 H 3.040 0.020 1 23 3 3 TYR HD1 H 7.081 0.020 1 24 3 3 TYR HD2 H 7.081 0.020 1 25 3 3 TYR HE1 H 6.701 0.020 1 26 3 3 TYR HE2 H 6.701 0.020 1 27 3 3 TYR CA C 61.888 0.3 1 28 3 3 TYR CB C 38.367 0.3 1 29 4 4 GLN H H 8.314 0.020 1 30 4 4 GLN HA H 3.752 0.020 1 31 4 4 GLN HB2 H 2.131 0.020 1 32 4 4 GLN HB3 H 2.131 0.020 1 33 4 4 GLN HG2 H 2.554 0.020 1 34 4 4 GLN HG3 H 2.554 0.020 1 35 4 4 GLN HE21 H 6.895 0.020 1 36 4 4 GLN HE22 H 7.600 0.020 1 37 4 4 GLN CA C 58.954 0.3 1 38 4 4 GLN CB C 28.291 0.3 1 39 4 4 GLN CG C 34.132 0.3 1 40 5 5 ASP H H 8.148 0.020 1 41 5 5 ASP HA H 4.412 0.020 1 42 5 5 ASP HB2 H 2.789 0.020 2 43 5 5 ASP HB3 H 2.852 0.020 2 44 5 5 ASP CA C 57.034 0.3 1 45 5 5 ASP CB C 39.028 0.3 1 46 6 6 CYS H H 8.207 0.020 1 47 6 6 CYS HA H 4.186 0.020 1 48 6 6 CYS HB2 H 3.104 0.020 1 49 6 6 CYS HB3 H 3.397 0.020 1 50 6 6 CYS CA C 60.303 0.3 5 51 6 6 CYS CB C 37.020 0.3 1 52 7 7 LEU H H 8.427 0.020 1 53 7 7 LEU HA H 3.703 0.020 1 54 7 7 LEU HB2 H 1.388 0.020 2 55 7 7 LEU HB3 H 1.518 0.020 2 56 7 7 LEU HG H 1.279 0.020 1 57 7 7 LEU HD1 H 0.625 0.020 2 58 7 7 LEU HD2 H 0.685 0.020 2 59 7 7 LEU CA C 58.471 0.3 1 60 7 7 LEU CB C 42.118 0.3 1 61 7 7 LEU CG C 26.222 0.3 1 62 7 7 LEU CD1 C 25.146 0.3 2 63 7 7 LEU CD2 C 23.342 0.3 2 64 8 8 SER H H 8.397 0.020 1 65 8 8 SER HA H 4.207 0.020 1 66 8 8 SER HB2 H 4.027 0.020 1 67 8 8 SER HB3 H 4.027 0.020 1 68 8 8 SER CA C 61.942 0.3 1 69 8 8 SER CB C 62.941 0.3 1 70 9 9 GLU H H 8.121 0.020 1 71 9 9 GLU HA H 4.145 0.020 1 72 9 9 GLU HB2 H 2.130 0.020 2 73 9 9 GLU HB3 H 2.230 0.020 2 74 9 9 GLU HG2 H 2.508 0.020 2 75 9 9 GLU HG3 H 2.574 0.020 2 76 9 9 GLU CA C 59.008 0.3 1 77 9 9 GLU CB C 27.929 0.3 1 78 9 9 GLU CG C 33.479 0.3 1 79 10 10 CYS H H 8.396 0.020 1 80 10 10 CYS HA H 4.253 0.020 1 81 10 10 CYS HB2 H 3.250 0.020 1 82 10 10 CYS HB3 H 3.027 0.020 1 83 10 10 CYS CA C 59.671 0.3 1 84 10 10 CYS CB C 38.421 0.3 1 85 11 11 ASN H H 8.710 0.020 1 86 11 11 ASN HA H 4.123 0.020 1 87 11 11 ASN HB2 H 2.730 0.020 2 88 11 11 ASN HB3 H 2.897 0.020 2 89 11 11 ASN HD21 H 6.666 0.020 1 90 11 11 ASN HD22 H 7.247 0.020 1 91 11 11 ASN CA C 57.101 0.3 1 92 11 11 ASN CB C 38.725 0.3 1 93 12 12 SER H H 8.029 0.020 1 94 12 12 SER HA H 4.211 0.020 1 95 12 12 SER HB2 H 4.042 0.020 1 96 12 12 SER HB3 H 4.042 0.020 1 97 12 12 SER CA C 61.961 0.3 1 98 12 12 SER CB C 62.948 0.3 1 99 13 13 ARG H H 7.955 0.020 1 100 13 13 ARG HA H 4.182 0.020 1 101 13 13 ARG HB2 H 2.000 0.020 2 102 13 13 ARG HB3 H 2.055 0.020 2 103 13 13 ARG HG2 H 1.707 0.020 2 104 13 13 ARG HG3 H 1.870 0.020 2 105 13 13 ARG HD2 H 3.206 0.020 1 106 13 13 ARG HD3 H 3.206 0.020 1 107 13 13 ARG HE H 7.217 0.020 1 108 13 13 ARG CA C 59.154 0.3 5 109 13 13 ARG CB C 30.091 0.3 1 110 13 13 ARG CG C 27.836 0.3 1 111 13 13 ARG CD C 43.704 0.3 1 112 14 14 CYS H H 7.926 0.020 1 113 14 14 CYS HA H 4.732 0.020 1 114 14 14 CYS HB2 H 2.994 0.020 2 115 14 14 CYS HB3 H 3.244 0.020 2 116 14 14 CYS CB C 37.752 0.3 1 117 15 15 THR H H 7.641 0.020 1 118 15 15 THR HA H 4.117 0.020 1 119 15 15 THR HB H 4.249 0.020 1 120 15 15 THR HG2 H 1.273 0.020 1 121 15 15 THR CA C 64.667 0.3 1 122 15 15 THR CB C 69.599 0.3 1 123 15 15 THR CG2 C 21.706 0.3 1 124 16 16 TYR H H 7.370 0.020 1 125 16 16 TYR HA H 4.428 0.020 1 126 16 16 TYR HB2 H 3.244 0.020 1 127 16 16 TYR HB3 H 2.969 0.020 1 128 16 16 TYR HD1 H 7.251 0.020 1 129 16 16 TYR HD2 H 7.251 0.020 1 130 16 16 TYR HE1 H 6.821 0.020 1 131 16 16 TYR HE2 H 6.821 0.020 1 132 16 16 TYR CA C 58.699 0.3 1 133 16 16 TYR CB C 37.869 0.3 1 134 17 17 ILE H H 7.385 0.020 1 135 17 17 ILE HA H 4.187 0.020 1 136 17 17 ILE HB H 1.810 0.020 1 137 17 17 ILE HG12 H 1.060 0.020 2 138 17 17 ILE HG13 H 1.419 0.020 2 139 17 17 ILE HG2 H 0.960 0.020 1 140 17 17 ILE HD1 H 0.901 0.020 1 141 17 17 ILE CA C 59.521 0.3 5 142 17 17 ILE CB C 38.821 0.3 1 143 17 17 ILE CG1 C 28.054 0.3 1 144 17 17 ILE CG2 C 17.354 0.3 1 145 17 17 ILE CD1 C 17.309 0.3 1 146 18 18 PRO HA H 4.459 0.020 1 147 18 18 PRO HB2 H 2.119 0.020 1 148 18 18 PRO HB3 H 2.194 0.020 1 149 18 18 PRO HG2 H 2.019 0.020 2 150 18 18 PRO HG3 H 2.066 0.020 2 151 18 18 PRO HD2 H 3.787 0.020 2 152 18 18 PRO HD3 H 4.056 0.020 2 153 18 18 PRO CA C 64.517 0.3 1 154 18 18 PRO CB C 31.720 0.3 1 155 18 18 PRO CG C 27.340 0.3 1 156 18 18 PRO CD C 51.273 0.3 1 157 19 19 ASP H H 7.527 0.020 1 158 19 19 ASP HA H 4.824 0.020 1 159 19 19 ASP HB2 H 2.735 0.020 1 160 19 19 ASP HB3 H 2.786 0.020 1 161 19 19 ASP CB C 41.791 0.3 1 162 20 20 TYR H H 8.858 0.020 1 163 20 20 TYR HA H 4.206 0.020 1 164 20 20 TYR HB2 H 2.979 0.020 1 165 20 20 TYR HB3 H 3.221 0.020 1 166 20 20 TYR HD1 H 7.134 0.020 1 167 20 20 TYR HD2 H 7.134 0.020 1 168 20 20 TYR HE1 H 6.811 0.020 1 169 20 20 TYR HE2 H 6.811 0.020 1 170 20 20 TYR CA C 61.913 0.3 5 171 20 20 TYR CB C 38.618 0.3 1 172 21 21 ALA H H 8.669 0.020 1 173 21 21 ALA HA H 3.964 0.020 1 174 21 21 ALA HB H 1.469 0.020 1 175 21 21 ALA CA C 55.366 0.3 1 176 21 21 ALA CB C 18.060 0.3 1 177 22 22 GLY H H 8.106 0.020 1 178 22 22 GLY HA2 H 3.821 0.020 2 179 22 22 GLY HA3 H 3.890 0.020 2 180 22 22 GLY CA C 46.921 0.3 1 181 23 23 MET H H 8.406 0.020 1 182 23 23 MET HA H 3.983 0.020 1 183 23 23 MET HB2 H 2.146 0.020 2 184 23 23 MET HB3 H 2.238 0.020 2 185 23 23 MET HG2 H 2.691 0.020 1 186 23 23 MET HG3 H 2.236 0.020 1 187 23 23 MET HE H 2.005 0.020 1 188 23 23 MET CA C 60.246 0.3 1 189 23 23 MET CB C 31.953 0.3 1 190 23 23 MET CG C 31.363 0.3 1 191 23 23 MET CE C 17.362 0.3 1 192 24 24 ARG H H 8.411 0.020 1 193 24 24 ARG HA H 3.795 0.020 1 194 24 24 ARG HB2 H 1.671 0.020 2 195 24 24 ARG HB3 H 1.738 0.020 2 196 24 24 ARG HG2 H 1.313 0.020 2 197 24 24 ARG HG3 H 1.478 0.020 2 198 24 24 ARG HD2 H 3.000 0.020 1 199 24 24 ARG HD3 H 3.000 0.020 1 200 24 24 ARG HE H 7.102 0.020 1 201 24 24 ARG CA C 58.767 0.3 1 202 24 24 ARG CB C 29.097 0.3 1 203 24 24 ARG CG C 26.598 0.3 1 204 24 24 ARG CD C 42.630 0.3 1 205 25 25 ALA H H 8.004 0.020 1 206 25 25 ALA HA H 4.133 0.020 1 207 25 25 ALA HB H 1.466 0.020 1 208 25 25 ALA CA C 54.891 0.3 1 209 25 25 ALA CB C 18.060 0.3 1 210 26 26 CYS H H 7.761 0.020 1 211 26 26 CYS HA H 4.138 0.020 1 212 26 26 CYS HB2 H 2.854 0.020 1 213 26 26 CYS HB3 H 3.612 0.020 1 214 26 26 CYS CA C 60.160 0.3 1 215 26 26 CYS CB C 35.207 0.3 1 216 27 27 ILE H H 8.363 0.020 1 217 27 27 ILE HA H 3.725 0.020 1 218 27 27 ILE HB H 1.840 0.020 1 219 27 27 ILE HG12 H 1.085 0.020 2 220 27 27 ILE HG13 H 1.719 0.020 2 221 27 27 ILE HG2 H 0.902 0.020 1 222 27 27 ILE HD1 H 0.802 0.020 1 223 27 27 ILE CA C 65.188 0.3 1 224 27 27 ILE CB C 38.232 0.3 1 225 27 27 ILE CG1 C 29.756 0.3 1 226 27 27 ILE CG2 C 14.695 0.3 1 227 27 27 ILE CD1 C 13.901 0.3 1 228 28 28 GLY H H 8.037 0.020 1 229 28 28 GLY HA2 H 3.951 0.020 1 230 28 28 GLY HA3 H 3.922 0.020 1 231 28 28 GLY CA C 46.835 0.3 1 232 29 29 LEU H H 7.457 0.020 1 233 29 29 LEU HA H 4.380 0.020 1 234 29 29 LEU HB2 H 1.637 0.020 1 235 29 29 LEU HB3 H 1.923 0.020 1 236 29 29 LEU HG H 1.832 0.020 1 237 29 29 LEU HD1 H 0.890 0.020 2 238 29 29 LEU HD2 H 0.914 0.020 2 239 29 29 LEU CA C 55.833 0.3 1 240 29 29 LEU CB C 42.688 0.3 1 241 29 29 LEU CG C 26.864 0.3 1 242 29 29 LEU CD1 C 22.932 0.3 2 243 29 29 LEU CD2 C 25.469 0.3 2 244 30 30 CYS H H 7.869 0.020 1 245 30 30 CYS HA H 4.497 0.020 1 246 30 30 CYS HB2 H 2.857 0.020 1 247 30 30 CYS HB3 H 3.215 0.020 1 248 30 30 CYS CA C 57.852 0.3 1 249 30 30 CYS CB C 38.468 0.3 1 250 31 31 ALA H H 8.506 0.020 1 251 31 31 ALA HA H 4.259 0.020 1 252 31 31 ALA HB H 1.507 0.020 1 253 31 31 ALA CA C 57.288 0.3 1 254 31 31 ALA CB C 15.569 0.3 1 255 32 32 PRO HA H 4.374 0.020 1 256 32 32 PRO HB2 H 1.929 0.020 1 257 32 32 PRO HB3 H 2.346 0.020 1 258 32 32 PRO HG2 H 2.232 0.020 1 259 32 32 PRO HG3 H 2.066 0.020 1 260 32 32 PRO HD2 H 3.740 0.020 1 261 32 32 PRO HD3 H 3.693 0.020 1 262 32 32 PRO CA C 66.018 0.3 1 263 32 32 PRO CB C 30.645 0.3 1 264 32 32 PRO CG C 28.264 0.3 1 265 32 32 PRO CD C 50.347 0.3 1 266 33 33 ALA H H 7.427 0.020 1 267 33 33 ALA HA H 4.241 0.020 1 268 33 33 ALA HB H 1.558 0.020 1 269 33 33 ALA CA C 54.851 0.3 1 270 33 33 ALA CB C 18.667 0.3 1 271 34 34 CYS H H 8.137 0.020 1 272 34 34 CYS HA H 4.797 0.020 1 273 34 34 CYS HB2 H 2.961 0.020 1 274 34 34 CYS HB3 H 3.129 0.020 1 275 34 34 CYS CB C 39.519 0.3 1 276 35 35 LEU H H 7.968 0.020 1 277 35 35 LEU HA H 4.299 0.020 1 278 35 35 LEU HB2 H 1.729 0.020 2 279 35 35 LEU HB3 H 1.911 0.020 2 280 35 35 LEU HG H 1.850 0.020 1 281 35 35 LEU HD1 H 0.825 0.020 2 282 35 35 LEU HD2 H 0.909 0.020 2 283 35 35 LEU CA C 57.660 0.3 1 284 35 35 LEU CB C 42.671 0.3 1 285 35 35 LEU CG C 26.964 0.3 1 286 35 35 LEU CD1 C 23.971 0.3 2 287 35 35 LEU CD2 C 24.856 0.3 2 288 36 36 THR H H 7.771 0.020 1 289 36 36 THR HA H 4.372 0.020 1 290 36 36 THR HB H 4.416 0.020 1 291 36 36 THR HG2 H 1.286 0.020 1 292 36 36 THR CA C 62.615 0.3 1 293 36 36 THR CB C 69.567 0.3 1 294 36 36 THR CG2 C 21.849 0.3 1 295 37 37 SER H H 7.987 0.020 1 296 37 37 SER HA H 4.535 0.020 1 297 37 37 SER HB2 H 3.949 0.020 2 298 37 37 SER HB3 H 4.006 0.020 2 299 37 37 SER CA C 58.861 0.3 1 300 37 37 SER CB C 64.134 0.3 1 301 38 38 ARG H H 7.854 0.020 1 302 38 38 ARG HA H 4.211 0.020 1 303 38 38 ARG HB2 H 1.733 0.020 2 304 38 38 ARG HB3 H 1.876 0.020 2 305 38 38 ARG HG2 H 1.574 0.020 1 306 38 38 ARG HG3 H 1.574 0.020 1 307 38 38 ARG HD2 H 3.076 0.020 1 308 38 38 ARG HD3 H 3.076 0.020 1 309 38 38 ARG HE H 7.066 0.020 1 310 38 38 ARG CA C 57.264 0.3 5 311 38 38 ARG CB C 31.332 0.3 1 312 38 38 ARG CG C 27.397 0.3 1 313 38 38 ARG CD C 43.672 0.3 1 stop_ save_