data_36171 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of IRD12 from Capsicum annum. ; _BMRB_accession_number 36171 _BMRB_flat_file_name bmr36171.str _Entry_type original _Submission_date 2018-03-06 _Accession_date 2018-06-08 _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 Gartia J. . . 2 Barnwal R. P. . 3 Chary K. V.R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 231 "13C chemical shifts" 188 "15N chemical shifts" 55 "T1 relaxation values" 45 "T2 relaxation values" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-03 update BMRB 'update entry citation' 2019-03-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 36170 'NMR structure of IRD7 from Capsicum annum' stop_ _Original_release_date 2018-06-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N NMR assignments of two plant protease inhibitors (IRD7 and IRD12) from the plant Capsicum annuum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30229451 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gartia Janeka . . 2 Barnwal 'Ravi Pratap' P. . 3 Anangi Raveendra . . 4 Giri Ashok R. . 5 King Glenn . . 6 Chary Kandala . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 13 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31 _Page_last 35 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pin-II type proteinase inhibitor 38' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 5429.053 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; NRLCTNCCAGRKGCNYYSAD GTFICEGESDPNNPKACPRN CDPNIAYSLC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 ARG 3 3 LEU 4 4 CYS 5 5 THR 6 6 ASN 7 7 CYS 8 8 CYS 9 9 ALA 10 10 GLY 11 11 ARG 12 12 LYS 13 13 GLY 14 14 CYS 15 15 ASN 16 16 TYR 17 17 TYR 18 18 SER 19 19 ALA 20 20 ASP 21 21 GLY 22 22 THR 23 23 PHE 24 24 ILE 25 25 CYS 26 26 GLU 27 27 GLY 28 28 GLU 29 29 SER 30 30 ASP 31 31 PRO 32 32 ASN 33 33 ASN 34 34 PRO 35 35 LYS 36 36 ALA 37 37 CYS 38 38 PRO 39 39 ARG 40 40 ASN 41 41 CYS 42 42 ASP 43 43 PRO 44 44 ASN 45 45 ILE 46 46 ALA 47 47 TYR 48 48 SER 49 49 LEU 50 50 CYS 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 'Bell pepper' 4072 Eukaryota Viridiplantae Capsicum annuum 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-13C; U-15N] IRD12, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-13C; U-15N]' Acetate 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 4.0 . pH pressure 1 . atm temperature 298 . 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 protons' ppm 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 ASN HD21 H 7.653 0.000 . 2 1 1 ASN HD22 H 6.957 0.049 . 3 1 1 ASN C C 171.536 0.000 . 4 1 1 ASN CG C 175.564 0.000 . 5 1 1 ASN ND2 N 112.239 0.397 . 6 2 2 ARG H H 8.677 0.007 . 7 2 2 ARG HA H 4.429 0.017 . 8 2 2 ARG HB2 H 1.864 0.017 . 9 2 2 ARG HG2 H 1.848 0.017 . 10 2 2 ARG HD2 H 3.213 0.008 . 11 2 2 ARG HE H 7.205 0.002 . 12 2 2 ARG C C 175.645 0.000 . 13 2 2 ARG CA C 56.067 0.064 . 14 2 2 ARG CB C 31.093 0.085 . 15 2 2 ARG CG C 26.813 0.088 . 16 2 2 ARG CD C 43.434 0.036 . 17 2 2 ARG N N 121.532 0.023 . 18 2 2 ARG NE N 120.782 0.032 . 19 3 3 LEU H H 8.241 0.019 . 20 3 3 LEU HA H 4.215 0.012 . 21 3 3 LEU HB3 H 1.463 0.012 . 22 3 3 LEU HG H 1.614 0.002 . 23 3 3 LEU HD1 H 0.902 0.012 . 24 3 3 LEU HD2 H 0.852 0.003 . 25 3 3 LEU C C 175.268 0.000 . 26 3 3 LEU CA C 55.245 0.036 . 27 3 3 LEU CB C 43.297 0.073 . 28 3 3 LEU CG C 26.991 0.044 . 29 3 3 LEU CD1 C 24.161 0.101 . 30 3 3 LEU CD2 C 24.733 0.014 . 31 3 3 LEU N N 124.802 0.063 . 32 4 4 CYS H H 8.630 0.016 . 33 4 4 CYS HA H 4.984 0.007 . 34 4 4 CYS C C 173.527 0.000 . 35 4 4 CYS CA C 55.475 0.029 . 36 4 4 CYS CB C 42.430 0.000 . 37 4 4 CYS N N 125.664 0.106 . 38 5 5 THR H H 9.132 0.012 . 39 5 5 THR HA H 4.486 0.004 . 40 5 5 THR HB H 3.918 0.006 . 41 5 5 THR HG2 H 0.614 0.005 . 42 5 5 THR C C 171.832 0.000 . 43 5 5 THR CA C 60.165 0.049 . 44 5 5 THR CB C 68.146 0.061 . 45 5 5 THR CG2 C 18.369 0.081 . 46 5 5 THR N N 121.611 0.060 . 47 6 6 ASN H H 8.396 0.012 . 48 6 6 ASN HA H 4.497 0.006 . 49 6 6 ASN HB2 H 2.987 0.011 . 50 6 6 ASN HD21 H 7.287 0.016 . 51 6 6 ASN HD22 H 6.468 0.018 . 52 6 6 ASN C C 173.602 0.000 . 53 6 6 ASN CA C 52.026 0.033 . 54 6 6 ASN CB C 40.563 0.025 . 55 6 6 ASN CG C 175.079 0.000 . 56 6 6 ASN N N 114.712 0.085 . 57 6 6 ASN ND2 N 115.413 0.083 . 58 7 7 CYS H H 9.108 0.005 . 59 7 7 CYS HA H 3.524 0.001 . 60 7 7 CYS HB2 H 2.754 0.001 . 61 7 7 CYS HB3 H 2.944 0.018 . 62 7 7 CYS C C 174.353 0.000 . 63 7 7 CYS CA C 60.226 0.088 . 64 7 7 CYS CB C 41.001 0.084 . 65 7 7 CYS N N 116.880 0.043 . 66 8 8 CYS H H 7.676 0.013 . 67 8 8 CYS HA H 4.081 0.020 . 68 8 8 CYS HB2 H 3.585 0.000 . 69 8 8 CYS HB3 H 2.730 0.009 . 70 8 8 CYS C C 174.804 0.000 . 71 8 8 CYS CA C 59.575 0.055 . 72 8 8 CYS CB C 34.052 0.024 . 73 8 8 CYS N N 117.570 0.037 . 74 9 9 ALA H H 7.962 0.010 . 75 9 9 ALA HA H 3.910 0.007 . 76 9 9 ALA HB H 1.133 0.008 . 77 9 9 ALA C C 178.750 0.000 . 78 9 9 ALA CA C 52.607 0.065 . 79 9 9 ALA CB C 19.457 0.044 . 80 9 9 ALA N N 120.053 0.026 . 81 10 10 GLY H H 8.032 0.009 . 82 10 10 GLY HA2 H 3.167 0.005 . 83 10 10 GLY HA3 H 3.855 0.009 . 84 10 10 GLY C C 170.931 0.000 . 85 10 10 GLY CA C 44.477 0.083 . 86 10 10 GLY N N 107.791 0.055 . 87 11 11 ARG H H 8.190 0.011 . 88 11 11 ARG HA H 4.434 0.002 . 89 11 11 ARG HB2 H 1.820 0.002 . 90 11 11 ARG HG2 H 1.769 0.006 . 91 11 11 ARG HD2 H 3.228 0.008 . 92 11 11 ARG HE H 7.251 0.001 . 93 11 11 ARG C C 176.810 0.000 . 94 11 11 ARG CA C 56.112 0.087 . 95 11 11 ARG CB C 31.870 0.000 . 96 11 11 ARG CG C 27.431 0.067 . 97 11 11 ARG CD C 43.805 0.018 . 98 11 11 ARG N N 122.027 0.077 . 99 11 11 ARG NE N 120.841 0.003 . 100 12 12 LYS H H 8.277 0.014 . 101 12 12 LYS HA H 4.133 0.000 . 102 12 12 LYS HB2 H 1.337 0.007 . 103 12 12 LYS HB3 H 1.673 0.005 . 104 12 12 LYS HG2 H 1.309 0.025 . 105 12 12 LYS HD2 H 1.596 0.006 . 106 12 12 LYS HE2 H 2.946 0.019 . 107 12 12 LYS C C 177.438 0.000 . 108 12 12 LYS CA C 57.692 0.040 . 109 12 12 LYS CB C 32.523 0.038 . 110 12 12 LYS CG C 24.768 0.064 . 111 12 12 LYS CD C 29.651 0.041 . 112 12 12 LYS CE C 42.119 0.010 . 113 12 12 LYS N N 126.499 0.118 . 114 13 13 GLY H H 8.683 0.006 . 115 13 13 GLY HA2 H 4.307 0.016 . 116 13 13 GLY HA3 H 3.619 0.022 . 117 13 13 GLY C C 174.090 0.000 . 118 13 13 GLY CA C 44.992 0.004 . 119 13 13 GLY N N 114.373 0.141 . 120 14 14 CYS H H 8.322 0.009 . 121 14 14 CYS HA H 5.050 0.008 . 122 14 14 CYS HB2 H 3.633 0.009 . 123 14 14 CYS HB3 H 2.140 0.009 . 124 14 14 CYS C C 171.824 0.000 . 125 14 14 CYS CA C 55.818 0.028 . 126 14 14 CYS CB C 46.656 0.039 . 127 14 14 CYS N N 117.381 0.048 . 128 15 15 ASN H H 8.642 0.016 . 129 15 15 ASN HA H 5.192 0.011 . 130 15 15 ASN HB3 H 2.308 0.014 . 131 15 15 ASN HD21 H 7.117 0.008 . 132 15 15 ASN HD22 H 6.614 0.006 . 133 15 15 ASN C C 173.068 0.000 . 134 15 15 ASN CA C 51.534 0.039 . 135 15 15 ASN CB C 42.251 0.033 . 136 15 15 ASN CG C 175.456 0.000 . 137 15 15 ASN N N 120.412 0.046 . 138 15 15 ASN ND2 N 110.949 0.069 . 139 16 16 TYR H H 8.505 0.007 . 140 16 16 TYR HA H 4.637 0.009 . 141 16 16 TYR HB3 H 2.535 0.018 . 142 16 16 TYR HD1 H 6.880 0.009 . 143 16 16 TYR HD2 H 6.880 0.009 . 144 16 16 TYR HE1 H 6.623 0.010 . 145 16 16 TYR HE2 H 6.623 0.010 . 146 16 16 TYR C C 174.101 0.000 . 147 16 16 TYR CA C 58.635 0.048 . 148 16 16 TYR CB C 39.183 0.085 . 149 16 16 TYR CD2 C 133.093 0.084 . 150 16 16 TYR CE2 C 117.925 0.037 . 151 16 16 TYR N N 120.167 0.038 . 152 17 17 TYR H H 8.338 0.007 . 153 17 17 TYR HA H 4.989 0.010 . 154 17 17 TYR HB2 H 2.507 0.011 . 155 17 17 TYR HB3 H 1.073 0.009 . 156 17 17 TYR HD1 H 6.679 0.010 . 157 17 17 TYR HD2 H 6.679 0.010 . 158 17 17 TYR HE1 H 6.451 0.001 . 159 17 17 TYR HE2 H 6.451 0.001 . 160 17 17 TYR C C 176.072 0.000 . 161 17 17 TYR CA C 56.858 0.068 . 162 17 17 TYR CB C 43.288 0.016 . 163 17 17 TYR CD1 C 133.658 0.049 . 164 17 17 TYR N N 119.926 0.034 . 165 18 18 SER H H 9.073 0.012 . 166 18 18 SER HA H 5.078 0.016 . 167 18 18 SER HB2 H 4.333 0.015 . 168 18 18 SER HB3 H 3.975 0.011 . 169 18 18 SER C C 175.659 0.000 . 170 18 18 SER CA C 57.167 0.065 . 171 18 18 SER CB C 65.149 0.103 . 172 18 18 SER N N 117.667 0.046 . 173 19 19 ALA H H 8.900 0.012 . 174 19 19 ALA HA H 4.013 0.005 . 175 19 19 ALA HB H 1.447 0.013 . 176 19 19 ALA C C 178.677 0.000 . 177 19 19 ALA CA C 55.249 0.025 . 178 19 19 ALA CB C 18.193 0.018 . 179 19 19 ALA N N 121.740 0.073 . 180 20 20 ASP H H 7.981 0.011 . 181 20 20 ASP HA H 4.655 0.000 . 182 20 20 ASP HB2 H 3.018 0.000 . 183 20 20 ASP HB3 H 2.686 0.000 . 184 20 20 ASP C C 176.771 0.000 . 185 20 20 ASP CA C 52.935 0.002 . 186 20 20 ASP CB C 39.740 0.074 . 187 20 20 ASP N N 113.983 0.053 . 188 21 21 GLY H H 8.469 0.012 . 189 21 21 GLY HA2 H 4.281 0.000 . 190 21 21 GLY C C 174.717 0.000 . 191 21 21 GLY CA C 45.240 0.057 . 192 21 21 GLY N N 108.531 0.040 . 193 22 22 THR H H 7.845 0.005 . 194 22 22 THR HA H 4.148 0.022 . 195 22 22 THR HB H 4.189 0.011 . 196 22 22 THR HG2 H 1.211 0.002 . 197 22 22 THR C C 174.302 0.000 . 198 22 22 THR CA C 63.913 0.064 . 199 22 22 THR CB C 68.502 0.048 . 200 22 22 THR CG2 C 21.457 0.031 . 201 22 22 THR N N 118.651 0.070 . 202 23 23 PHE H H 9.007 0.015 . 203 23 23 PHE HA H 3.769 0.009 . 204 23 23 PHE HB2 H 2.806 0.009 . 205 23 23 PHE HD1 H 7.047 0.009 . 206 23 23 PHE HD2 H 7.047 0.009 . 207 23 23 PHE HE1 H 6.670 0.010 . 208 23 23 PHE HE2 H 6.670 0.010 . 209 23 23 PHE HZ H 6.735 0.002 . 210 23 23 PHE C C 173.967 0.000 . 211 23 23 PHE CA C 59.346 0.068 . 212 23 23 PHE CB C 38.906 0.068 . 213 23 23 PHE CD1 C 131.364 0.032 . 214 23 23 PHE CE1 C 131.135 0.023 . 215 23 23 PHE N N 128.388 0.029 . 216 24 24 ILE H H 8.342 0.013 . 217 24 24 ILE HA H 3.774 0.012 . 218 24 24 ILE HB H 1.219 0.015 . 219 24 24 ILE HG12 H 1.144 0.011 . 220 24 24 ILE HG13 H 1.113 0.002 . 221 24 24 ILE HG2 H 0.531 0.009 . 222 24 24 ILE HD1 H 0.438 0.001 . 223 24 24 ILE C C 175.628 0.000 . 224 24 24 ILE CA C 61.093 0.078 . 225 24 24 ILE CB C 38.023 0.096 . 226 24 24 ILE CG1 C 26.433 0.034 . 227 24 24 ILE CG2 C 16.937 0.024 . 228 24 24 ILE CD1 C 11.493 0.071 . 229 24 24 ILE N N 128.712 0.032 . 230 25 25 CYS H H 6.379 0.016 . 231 25 25 CYS HA H 4.237 0.002 . 232 25 25 CYS HB2 H 3.664 0.003 . 233 25 25 CYS C C 172.088 0.000 . 234 25 25 CYS CA C 55.124 0.091 . 235 25 25 CYS CB C 46.548 0.066 . 236 25 25 CYS N N 108.883 0.031 . 237 26 26 GLU H H 8.737 0.014 . 238 26 26 GLU HA H 5.217 0.791 . 239 26 26 GLU HB2 H 2.179 0.000 . 240 26 26 GLU HB3 H 1.997 0.000 . 241 26 26 GLU HG2 H 2.559 0.002 . 242 26 26 GLU HG3 H 3.070 0.000 . 243 26 26 GLU C C 176.592 0.000 . 244 26 26 GLU CA C 54.405 0.105 . 245 26 26 GLU CB C 29.640 0.036 . 246 26 26 GLU CG C 35.045 0.055 . 247 26 26 GLU N N 122.472 0.044 . 248 27 27 GLY H H 8.648 0.026 . 249 27 27 GLY HA2 H 3.453 0.000 . 250 27 27 GLY HA3 H 4.113 0.000 . 251 27 27 GLY C C 174.011 0.000 . 252 27 27 GLY CA C 45.912 0.019 . 253 27 27 GLY N N 110.943 0.034 . 254 28 28 GLU H H 7.159 0.007 . 255 28 28 GLU HA H 4.439 0.000 . 256 28 28 GLU HB2 H 2.152 0.017 . 257 28 28 GLU HB3 H 2.256 0.000 . 258 28 28 GLU HG2 H 2.367 0.013 . 259 28 28 GLU HG3 H 2.439 0.000 . 260 28 28 GLU C C 177.530 0.000 . 261 28 28 GLU CA C 55.731 0.010 . 262 28 28 GLU CB C 30.695 0.030 . 263 28 28 GLU CG C 34.771 0.000 . 264 28 28 GLU N N 116.967 0.038 . 265 29 29 SER H H 9.152 0.004 . 266 29 29 SER HA H 4.635 0.008 . 267 29 29 SER HB2 H 3.438 0.002 . 268 29 29 SER HB3 H 3.969 0.006 . 269 29 29 SER C C 174.031 0.000 . 270 29 29 SER CA C 60.635 0.061 . 271 29 29 SER CB C 64.357 0.049 . 272 29 29 SER N N 116.821 0.022 . 273 30 30 ASP H H 9.322 0.007 . 274 30 30 ASP HA H 4.811 0.004 . 275 30 30 ASP HB2 H 2.853 0.004 . 276 30 30 ASP HB3 H 2.579 0.005 . 277 30 30 ASP CA C 50.931 0.053 . 278 30 30 ASP CB C 42.426 0.058 . 279 30 30 ASP N N 129.362 0.044 . 280 31 31 PRO HA H 4.234 0.003 . 281 31 31 PRO HB3 H 2.253 0.004 . 282 31 31 PRO HG2 H 1.905 0.000 . 283 31 31 PRO HD2 H 3.942 0.004 . 284 31 31 PRO C C 177.361 0.000 . 285 31 31 PRO CA C 64.442 0.074 . 286 31 31 PRO CB C 32.192 0.056 . 287 31 31 PRO CG C 27.066 0.000 . 288 31 31 PRO CD C 51.045 0.055 . 289 32 32 ASN H H 8.339 0.010 . 290 32 32 ASN HA H 4.630 0.008 . 291 32 32 ASN HB2 H 2.773 0.019 . 292 32 32 ASN HD21 H 7.799 0.004 . 293 32 32 ASN HD22 H 6.920 0.007 . 294 32 32 ASN C C 175.169 0.000 . 295 32 32 ASN CA C 53.703 0.053 . 296 32 32 ASN CB C 39.143 0.055 . 297 32 32 ASN CG C 177.063 0.000 . 298 32 32 ASN N N 113.653 0.023 . 299 32 32 ASN ND2 N 114.391 0.126 . 300 33 33 ASN H H 7.785 0.011 . 301 33 33 ASN HA H 4.908 0.009 . 302 33 33 ASN HB2 H 2.636 0.002 . 303 33 33 ASN HD21 H 7.566 0.001 . 304 33 33 ASN HD22 H 6.753 0.005 . 305 33 33 ASN CA C 51.676 0.056 . 306 33 33 ASN CB C 39.350 0.063 . 307 33 33 ASN CG C 177.968 0.000 . 308 33 33 ASN N N 116.425 0.045 . 309 33 33 ASN ND2 N 112.506 0.091 . 310 34 34 PRO HA H 4.299 0.003 . 311 34 34 PRO HB2 H 2.197 0.001 . 312 34 34 PRO HG2 H 1.929 0.000 . 313 34 34 PRO HD2 H 3.556 0.005 . 314 34 34 PRO HD3 H 3.379 0.001 . 315 34 34 PRO C C 176.789 0.000 . 316 34 34 PRO CA C 63.964 0.042 . 317 34 34 PRO CB C 32.375 0.036 . 318 34 34 PRO CG C 27.344 0.000 . 319 34 34 PRO CD C 50.246 0.028 . 320 35 35 LYS H H 7.752 0.010 . 321 35 35 LYS HA H 4.314 0.012 . 322 35 35 LYS HB2 H 1.710 0.008 . 323 35 35 LYS HG2 H 1.371 0.003 . 324 35 35 LYS HD2 H 1.597 0.000 . 325 35 35 LYS HE2 H 3.038 0.004 . 326 35 35 LYS C C 175.396 0.000 . 327 35 35 LYS CA C 55.493 0.073 . 328 35 35 LYS CB C 34.326 0.073 . 329 35 35 LYS CG C 24.630 0.013 . 330 35 35 LYS CD C 30.198 0.000 . 331 35 35 LYS CE C 42.197 0.044 . 332 35 35 LYS N N 122.007 0.034 . 333 36 36 ALA H H 8.256 0.008 . 334 36 36 ALA HA H 4.324 0.004 . 335 36 36 ALA HB H 1.256 0.012 . 336 36 36 ALA C C 177.109 0.000 . 337 36 36 ALA CA C 52.268 0.063 . 338 36 36 ALA CB C 17.920 0.082 . 339 36 36 ALA N N 125.235 0.086 . 340 37 37 CYS H H 8.017 0.008 . 341 37 37 CYS HA H 5.238 0.013 . 342 37 37 CYS HB2 H 3.079 0.011 . 343 37 37 CYS HB3 H 2.471 0.012 . 344 37 37 CYS CA C 51.560 0.030 . 345 37 37 CYS CB C 40.499 0.054 . 346 37 37 CYS N N 122.714 0.027 . 347 38 38 PRO HA H 4.448 0.001 . 348 38 38 PRO HB2 H 2.321 0.003 . 349 38 38 PRO HG2 H 1.874 0.000 . 350 38 38 PRO HD2 H 3.450 0.001 . 351 38 38 PRO HD3 H 3.829 0.004 . 352 38 38 PRO C C 176.948 0.000 . 353 38 38 PRO CA C 62.448 0.047 . 354 38 38 PRO CB C 32.213 0.049 . 355 38 38 PRO CG C 27.665 0.000 . 356 38 38 PRO CD C 50.601 0.052 . 357 39 39 ARG H H 8.605 0.009 . 358 39 39 ARG HA H 4.218 0.006 . 359 39 39 ARG HB2 H 1.599 0.000 . 360 39 39 ARG HB3 H 1.859 0.007 . 361 39 39 ARG HG2 H 1.550 0.002 . 362 39 39 ARG HD2 H 3.112 0.005 . 363 39 39 ARG HE H 7.091 0.002 . 364 39 39 ARG C C 176.228 0.000 . 365 39 39 ARG CA C 55.292 0.035 . 366 39 39 ARG CB C 29.868 0.023 . 367 39 39 ARG CG C 26.959 0.031 . 368 39 39 ARG CD C 42.949 0.078 . 369 39 39 ARG N N 120.374 0.025 . 370 39 39 ARG NE N 120.680 0.037 . 371 40 40 ASN H H 7.655 0.008 . 372 40 40 ASN HA H 4.401 0.010 . 373 40 40 ASN HB2 H 2.586 0.007 . 374 40 40 ASN HD21 H 6.765 0.005 . 375 40 40 ASN HD22 H 7.388 0.009 . 376 40 40 ASN C C 174.443 0.000 . 377 40 40 ASN CA C 53.180 0.047 . 378 40 40 ASN CB C 38.442 0.027 . 379 40 40 ASN CG C 176.764 0.000 . 380 40 40 ASN N N 116.089 0.045 . 381 40 40 ASN ND2 N 112.860 0.195 . 382 41 41 CYS H H 8.629 0.008 . 383 41 41 CYS HA H 4.297 0.012 . 384 41 41 CYS HB2 H 3.450 0.000 . 385 41 41 CYS C C 174.445 0.000 . 386 41 41 CYS CA C 52.978 0.041 . 387 41 41 CYS CB C 40.715 0.067 . 388 41 41 CYS N N 119.390 0.049 . 389 42 42 ASP H H 9.034 0.010 . 390 42 42 ASP HA H 4.847 0.024 . 391 42 42 ASP CA C 51.315 0.030 . 392 42 42 ASP CB C 41.414 0.000 . 393 42 42 ASP N N 126.298 0.051 . 394 43 43 PRO HA H 4.396 0.003 . 395 43 43 PRO HB2 H 2.260 0.000 . 396 43 43 PRO HG2 H 1.972 0.003 . 397 43 43 PRO HD2 H 3.911 0.011 . 398 43 43 PRO C C 177.172 0.000 . 399 43 43 PRO CA C 63.862 0.049 . 400 43 43 PRO CB C 32.014 0.000 . 401 43 43 PRO CG C 26.948 0.063 . 402 43 43 PRO CD C 51.025 0.063 . 403 44 44 ASN H H 8.715 0.005 . 404 44 44 ASN HA H 4.537 0.017 . 405 44 44 ASN HB2 H 2.612 0.000 . 406 44 44 ASN HD21 H 8.033 0.005 . 407 44 44 ASN HD22 H 6.979 0.000 . 408 44 44 ASN C C 175.154 0.000 . 409 44 44 ASN CA C 53.355 0.137 . 410 44 44 ASN CB C 39.248 0.000 . 411 44 44 ASN CG C 177.129 0.000 . 412 44 44 ASN N N 115.898 0.062 . 413 44 44 ASN ND2 N 115.926 0.037 . 414 45 45 ILE H H 7.214 0.012 . 415 45 45 ILE HA H 3.508 0.008 . 416 45 45 ILE HB H 1.649 0.005 . 417 45 45 ILE HG12 H 0.425 0.002 . 418 45 45 ILE HG13 H 1.403 0.005 . 419 45 45 ILE HG2 H 0.737 0.002 . 420 45 45 ILE HD1 H 0.426 0.003 . 421 45 45 ILE C C 173.930 0.000 . 422 45 45 ILE CA C 62.951 0.043 . 423 45 45 ILE CB C 38.888 0.036 . 424 45 45 ILE CG1 C 28.539 0.046 . 425 45 45 ILE CG2 C 18.522 0.077 . 426 45 45 ILE CD1 C 13.399 0.060 . 427 45 45 ILE N N 117.732 0.087 . 428 46 46 ALA H H 9.438 0.015 . 429 46 46 ALA HA H 4.741 0.012 . 430 46 46 ALA HB H 1.500 0.006 . 431 46 46 ALA C C 177.057 0.000 . 432 46 46 ALA CA C 52.573 0.024 . 433 46 46 ALA CB C 22.005 0.042 . 434 46 46 ALA N N 129.869 0.030 . 435 47 47 TYR H H 7.947 0.018 . 436 47 47 TYR HA H 4.932 0.012 . 437 47 47 TYR HB3 H 3.121 0.006 . 438 47 47 TYR HD1 H 6.770 0.012 . 439 47 47 TYR HD2 H 6.770 0.012 . 440 47 47 TYR HE1 H 6.450 0.002 . 441 47 47 TYR HE2 H 6.450 0.002 . 442 47 47 TYR C C 171.709 0.000 . 443 47 47 TYR CA C 56.895 0.033 . 444 47 47 TYR CB C 39.540 0.047 . 445 47 47 TYR CD1 C 133.255 0.042 . 446 47 47 TYR N N 112.700 0.087 . 447 48 48 SER H H 8.605 0.008 . 448 48 48 SER HA H 5.512 0.007 . 449 48 48 SER HB2 H 3.278 0.013 . 450 48 48 SER HB3 H 3.411 0.002 . 451 48 48 SER C C 173.703 0.000 . 452 48 48 SER CA C 54.787 0.037 . 453 48 48 SER CB C 67.880 0.054 . 454 48 48 SER N N 113.131 0.030 . 455 49 49 LEU H H 8.814 0.012 . 456 49 49 LEU HA H 4.743 0.008 . 457 49 49 LEU HB2 H 1.714 0.004 . 458 49 49 LEU HG H 1.855 0.002 . 459 49 49 LEU HD1 H 0.985 0.001 . 460 49 49 LEU HD2 H 0.836 0.003 . 461 49 49 LEU C C 176.250 0.000 . 462 49 49 LEU CA C 55.296 0.054 . 463 49 49 LEU CB C 44.834 0.030 . 464 49 49 LEU CG C 26.990 0.000 . 465 49 49 LEU CD1 C 23.526 0.038 . 466 49 49 LEU CD2 C 25.250 0.007 . 467 49 49 LEU N N 121.697 0.061 . 468 50 50 CYS H H 8.557 0.018 . 469 50 50 CYS HA H 4.982 0.000 . 470 50 50 CYS HB2 H 3.168 0.013 . 471 50 50 CYS HB3 H 3.019 0.002 . 472 50 50 CYS CA C 56.462 0.000 . 473 50 50 CYS CB C 46.976 0.044 . 474 50 50 CYS N N 128.821 0.100 . stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Sz _T1_value_units ms _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ARG N 584.72352 29.10050 2 3 LEU N 594.16753 26.22632 3 4 CYS N 484.14138 8.97072 4 5 THR N 428.90531 20.48382 5 6 ASN N 475.50482 8.67514 6 7 CYS N 394.99887 8.01829 7 8 CYS N 443.22834 9.90949 8 9 ALA N 421.83705 9.08877 9 10 GLY N 427.84060 19.03897 10 11 ARG N 445.12848 10.20562 11 12 LYS N 448.17603 6.75135 12 13 GLY N 450.90138 9.07963 13 14 CYS N 448.85950 11.63840 14 15 ASN N 415.14881 9.28657 15 16 TYR N 436.14958 7.42689 16 17 TYR N 447.17494 8.79349 17 18 SER N 439.43630 7.90742 18 19 ALA N 436.88191 7.83423 19 20 ASP N 429.94542 9.96247 20 21 GLY N 436.87609 15.18463 21 22 THR N 400.77114 9.36258 22 23 PHE N 423.93358 9.88884 23 24 ILE N 446.45060 9.98851 24 25 CYS N 429.48956 8.02235 25 26 GLU N 468.96962 7.62323 26 27 GLY N 416.88322 6.93527 27 28 GLU N 447.08012 9.93829 28 29 SER N 431.77547 8.22139 29 30 ASP N 480.55965 9.42065 30 32 ASN N 540.83557 7.63628 31 33 ASN N 533.64871 10.24799 32 35 LYS N 558.22250 12.83300 33 36 ALA N 523.32086 19.96115 34 37 CYS N 548.19777 18.89125 35 39 ARG N 475.98072 10.51246 36 40 ASN N 590.89321 12.13672 37 41 CYS N 439.95949 11.91968 38 42 ASP N 416.77395 13.02657 39 44 ASN N 456.11777 6.63737 40 45 ILE N 469.82043 7.98981 41 46 ALA N 429.05515 13.72678 42 47 TYR N 447.31084 6.40647 43 48 SER N 425.95753 12.27047 44 49 LEU N 475.86755 8.65366 45 50 CYS N 476.20480 15.48017 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T2_coherence_type S(+,-) _T2_value_units ms _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ARG N 195.87399 18.46983 . . 2 3 LEU N 192.54811 9.25242 . . 3 4 CYS N 168.67649 8.37521 . . 4 5 THR N 29.22705 2.56929 . . 5 6 ASN N 114.60257 3.42693 . . 6 7 CYS N 180.05291 6.25774 . . 7 8 CYS N 169.45169 4.80153 . . 8 9 ALA N 174.60317 3.39444 . . 9 10 GLY N 149.51293 7.64584 . . 10 11 ARG N 172.93290 4.39795 . . 11 12 LYS N 138.01169 3.31517 . . 12 13 GLY N 188.42153 5.66449 . . 13 14 CYS N 178.09052 4.48210 . . 14 15 ASN N 213.58784 11.91007 . . 15 16 TYR N 202.89285 8.75723 . . 16 17 TYR N 190.82988 4.46213 . . 17 18 SER N 191.05199 5.80617 . . 18 19 ALA N 190.92596 4.30618 . . 19 20 ASP N 204.90812 9.58552 . . 20 21 GLY N 138.56957 6.02897 . . 21 22 THR N 169.86791 7.34259 . . 22 23 PHE N 155.74521 6.47400 . . 23 24 ILE N 173.92628 10.77059 . . 24 25 CYS N 157.71768 11.48201 . . 25 26 GLU N 194.03340 5.55498 . . 26 27 GLY N 165.12833 8.73625 . . 27 28 GLU N 180.96711 5.19441 . . 28 29 SER N 176.03237 6.32071 . . 29 30 ASP N 95.40919 2.82742 . . 30 32 ASN N 226.31591 5.85082 . . 31 33 ASN N 225.28362 5.24654 . . 32 35 LYS N 210.70091 6.27773 . . 33 36 ALA N 194.65181 7.86826 . . 34 37 CYS N 174.96574 3.70710 . . 35 39 ARG N 201.58781 7.81984 . . 36 40 ASN N 196.73591 6.86006 . . 37 41 CYS N 139.47594 4.52229 . . 38 42 ASP N 93.61331 3.67668 . . 39 44 ASN N 182.35906 4.11327 . . 40 45 ILE N 191.40677 5.13294 . . 41 46 ALA N 141.94543 6.50329 . . 42 47 TYR N 202.77242 13.09595 . . 43 48 SER N 216.86197 9.55710 . . 44 49 LEU N 197.90316 7.82469 . . 45 50 CYS N 172.45164 7.58130 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '3D 1H-15N NOESY' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name entity_1 _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ARG 0.10605 . 3 LEU 0.53110 . 4 CYS 0.68760 . 5 THR 0.78097 . 6 ASN 0.80056 . 7 CYS 0.73799 . 8 CYS 0.82167 . 9 ALA 0.83713 . 10 GLY 0.85012 . 11 ARG 0.86194 . 12 LYS 0.76400 . 13 GLY 0.79918 . 14 CYS 0.75104 . 15 ASN 0.78173 . 16 TYR 0.75093 . 17 TYR 0.76800 . 18 SER 0.75693 . 19 ALA 0.79096 . 20 ASP 0.88340 . 21 GLY 0.81040 . 22 THR 0.73430 . 23 PHE 0.78272 . 24 ILE 0.71028 . 25 CYS 0.80293 . 26 GLU 0.75934 . 27 GLY 0.77335 . 28 GLU 0.81979 . 29 SER 0.83205 . 30 ASP 0.59903 . 32 ASN 0.52154 . 33 ASN 0.56753 . 35 LYS 0.62006 . 36 ALA 0.67850 . 37 CYS 0.76466 . 39 ARG 0.67717 . 40 ASN 0.57955 . 41 CYS 0.67626 . 42 ASP 0.72256 . 44 ASN 0.85042 . 45 ILE 0.80516 . 46 ALA 0.76237 . 47 TYR 0.84749 . 48 SER 0.75439 . 49 LEU 0.68017 . 50 CYS 0.65350 . stop_ save_