data_36170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of IRD7 from Capsicum annum. ; _BMRB_accession_number 36170 _BMRB_flat_file_name bmr36170.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 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 184 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36171 'NMR structure of IRD12 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 . _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 . _Journal_issue . _Journal_ISSN 1874-270X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pin-II type proteinase inhibitor 15' _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 5363.004 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; EPICTNCCAGLKGCNYYNAD GTFICEGESDPNHPKACPKN CDPNIAYSLC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 PRO 3 3 ILE 4 4 CYS 5 5 THR 6 6 ASN 7 7 CYS 8 8 CYS 9 9 ALA 10 10 GLY 11 11 LEU 12 12 LYS 13 13 GLY 14 14 CYS 15 15 ASN 16 16 TYR 17 17 TYR 18 18 ASN 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 HIS 34 34 PRO 35 35 LYS 36 36 ALA 37 37 CYS 38 38 PRO 39 39 LYS 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 '1.0 mM [U-95% 13C; U-95% 15N] IRD7, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-95% 13C; U-95% 15N]' Phosphate 50 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 3.97 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 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version 3.97 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _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_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _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' 50 . mM pH 6 . 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-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HNHA' '3D HNHB' 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 GLU HA H 4.654 0.010 . 2 1 1 GLU HB2 H 2.071 0.013 . 3 1 1 GLU HB3 H 1.870 0.014 . 4 1 1 GLU HG2 H 2.300 0.000 . 5 1 1 GLU CA C 54.322 0.026 . 6 1 1 GLU CB C 29.329 0.050 . 7 1 1 GLU CG C 35.815 0.000 . 8 1 1 GLU N N 121.601 0.048 . 9 2 2 PRO HA H 4.626 0.001 . 10 2 2 PRO HB2 H 2.330 0.000 . 11 2 2 PRO HG2 H 2.044 0.002 . 12 2 2 PRO HD2 H 3.827 0.000 . 13 2 2 PRO C C 176.861 0.000 . 14 2 2 PRO CA C 62.967 0.090 . 15 2 2 PRO CB C 32.115 0.000 . 16 2 2 PRO CG C 27.282 0.000 . 17 2 2 PRO CD C 50.284 0.000 . 18 3 3 ILE H H 8.076 0.005 . 19 3 3 ILE HA H 4.195 0.006 . 20 3 3 ILE HB H 1.810 0.011 . 21 3 3 ILE HG12 H 1.371 0.010 . 22 3 3 ILE HG2 H 0.889 0.008 . 23 3 3 ILE HD1 H 0.895 0.003 . 24 3 3 ILE C C 173.994 0.000 . 25 3 3 ILE CA C 60.902 0.025 . 26 3 3 ILE CB C 39.520 0.047 . 27 3 3 ILE CG1 C 27.383 0.111 . 28 3 3 ILE CG2 C 17.461 0.072 . 29 3 3 ILE CD1 C 13.622 0.061 . 30 3 3 ILE N N 119.779 0.012 . 31 4 4 CYS H H 8.467 0.007 . 32 4 4 CYS HA H 4.983 0.008 . 33 4 4 CYS HB2 H 2.825 0.008 . 34 4 4 CYS HB3 H 3.283 0.010 . 35 4 4 CYS C C 173.642 0.000 . 36 4 4 CYS CA C 55.527 0.063 . 37 4 4 CYS CB C 42.830 0.116 . 38 4 4 CYS N N 124.821 0.029 . 39 5 5 THR H H 9.114 0.002 . 40 5 5 THR HA H 4.498 0.001 . 41 5 5 THR HB H 3.954 0.006 . 42 5 5 THR HG2 H 0.637 0.005 . 43 5 5 THR C C 171.867 0.000 . 44 5 5 THR CA C 60.250 0.052 . 45 5 5 THR CB C 68.135 0.043 . 46 5 5 THR CG2 C 18.554 0.075 . 47 5 5 THR N N 121.915 0.030 . 48 6 6 ASN H H 8.418 0.002 . 49 6 6 ASN HA H 4.515 0.003 . 50 6 6 ASN HB2 H 3.008 0.004 . 51 6 6 ASN HD21 H 6.449 0.001 . 52 6 6 ASN HD22 H 7.262 0.001 . 53 6 6 ASN C C 173.616 0.000 . 54 6 6 ASN CA C 52.093 0.039 . 55 6 6 ASN CB C 40.663 0.047 . 56 6 6 ASN CG C 175.021 0.000 . 57 6 6 ASN N N 114.704 0.030 . 58 6 6 ASN ND2 N 115.368 0.024 . 59 7 7 CYS H H 9.185 0.004 . 60 7 7 CYS HA H 5.364 0.000 . 61 7 7 CYS HB2 H 2.930 0.000 . 62 7 7 CYS C C 174.090 0.000 . 63 7 7 CYS CA C 60.200 0.001 . 64 7 7 CYS CB C 40.955 0.037 . 65 7 7 CYS N N 116.963 0.031 . 66 8 8 CYS H H 7.607 0.005 . 67 8 8 CYS HA H 4.098 0.006 . 68 8 8 CYS HB2 H 2.743 0.014 . 69 8 8 CYS HB3 H 3.339 0.004 . 70 8 8 CYS C C 174.615 0.000 . 71 8 8 CYS CA C 59.603 0.067 . 72 8 8 CYS CB C 34.102 0.038 . 73 8 8 CYS N N 117.348 0.017 . 74 9 9 ALA H H 7.926 0.002 . 75 9 9 ALA HA H 3.945 0.007 . 76 9 9 ALA HB H 1.147 0.004 . 77 9 9 ALA C C 179.016 0.000 . 78 9 9 ALA CA C 52.622 0.037 . 79 9 9 ALA CB C 19.421 0.069 . 80 9 9 ALA N N 120.289 0.014 . 81 10 10 GLY H H 8.056 0.003 . 82 10 10 GLY HA2 H 3.886 0.009 . 83 10 10 GLY HA3 H 3.172 0.006 . 84 10 10 GLY C C 170.960 0.000 . 85 10 10 GLY CA C 44.416 0.072 . 86 10 10 GLY N N 107.860 0.027 . 87 11 11 LEU H H 8.131 0.004 . 88 11 11 LEU HA H 4.626 0.000 . 89 11 11 LEU HB2 H 1.503 0.008 . 90 11 11 LEU HB3 H 1.698 0.009 . 91 11 11 LEU HG H 1.768 0.000 . 92 11 11 LEU HD1 H 0.809 0.007 . 93 11 11 LEU HD2 H 0.976 0.007 . 94 11 11 LEU C C 177.807 0.000 . 95 11 11 LEU CA C 54.557 0.000 . 96 11 11 LEU CB C 43.100 0.087 . 97 11 11 LEU CG C 27.826 0.000 . 98 11 11 LEU CD1 C 22.999 0.068 . 99 11 11 LEU CD2 C 25.147 0.031 . 100 11 11 LEU N N 120.576 0.049 . 101 12 12 LYS H H 8.416 0.003 . 102 12 12 LYS HA H 4.177 0.006 . 103 12 12 LYS HB2 H 1.415 0.011 . 104 12 12 LYS HB3 H 1.702 0.000 . 105 12 12 LYS HG2 H 1.297 0.024 . 106 12 12 LYS HG3 H 1.393 0.032 . 107 12 12 LYS HD2 H 1.676 0.000 . 108 12 12 LYS HD3 H 1.599 0.000 . 109 12 12 LYS HE2 H 2.962 0.009 . 110 12 12 LYS C C 177.860 0.000 . 111 12 12 LYS CA C 57.522 0.017 . 112 12 12 LYS CB C 32.547 0.065 . 113 12 12 LYS CG C 24.684 0.029 . 114 12 12 LYS CD C 29.375 0.000 . 115 12 12 LYS CE C 42.086 0.010 . 116 12 12 LYS N N 123.921 0.042 . 117 13 13 GLY H H 9.332 0.006 . 118 13 13 GLY HA2 H 4.311 0.008 . 119 13 13 GLY HA3 H 3.609 0.013 . 120 13 13 GLY C C 174.046 0.000 . 121 13 13 GLY CA C 45.115 0.044 . 122 13 13 GLY N N 114.478 0.142 . 123 14 14 CYS H H 8.416 0.007 . 124 14 14 CYS HA H 5.060 0.007 . 125 14 14 CYS HB2 H 2.108 0.006 . 126 14 14 CYS HB3 H 3.680 0.004 . 127 14 14 CYS C C 171.726 0.000 . 128 14 14 CYS CA C 55.744 0.050 . 129 14 14 CYS CB C 46.783 0.072 . 130 14 14 CYS N N 117.634 0.041 . 131 15 15 ASN H H 8.571 0.008 . 132 15 15 ASN HA H 5.194 0.005 . 133 15 15 ASN HB2 H 2.322 0.010 . 134 15 15 ASN HB3 H 2.918 0.000 . 135 15 15 ASN HD21 H 6.616 0.003 . 136 15 15 ASN HD22 H 7.117 0.008 . 137 15 15 ASN C C 172.999 0.000 . 138 15 15 ASN CA C 51.566 0.018 . 139 15 15 ASN CB C 42.439 0.029 . 140 15 15 ASN CG C 175.554 0.000 . 141 15 15 ASN N N 119.948 0.045 . 142 15 15 ASN ND2 N 110.929 0.031 . 143 16 16 TYR H H 8.481 0.007 . 144 16 16 TYR HA H 4.668 0.008 . 145 16 16 TYR HB2 H 2.527 0.027 . 146 16 16 TYR HD1 H 6.855 0.000 . 147 16 16 TYR HD2 H 6.855 0.000 . 148 16 16 TYR HE1 H 6.450 0.000 . 149 16 16 TYR HE2 H 6.450 0.000 . 150 16 16 TYR C C 174.171 0.000 . 151 16 16 TYR CA C 58.603 0.028 . 152 16 16 TYR CB C 39.246 0.020 . 153 16 16 TYR N N 120.161 0.043 . 154 17 17 TYR H H 8.275 0.004 . 155 17 17 TYR HA H 4.892 0.006 . 156 17 17 TYR HB2 H 2.524 0.010 . 157 17 17 TYR HB3 H 1.092 0.005 . 158 17 17 TYR HD1 H 6.795 0.000 . 159 17 17 TYR HD2 H 6.795 0.000 . 160 17 17 TYR HE1 H 6.647 0.000 . 161 17 17 TYR HE2 H 6.647 0.000 . 162 17 17 TYR C C 175.735 0.000 . 163 17 17 TYR CA C 56.950 0.048 . 164 17 17 TYR CB C 43.163 0.060 . 165 17 17 TYR N N 120.061 0.025 . 166 18 18 ASN H H 8.682 0.003 . 167 18 18 ASN HA H 5.077 0.005 . 168 18 18 ASN HB2 H 3.307 0.009 . 169 18 18 ASN HD21 H 7.780 0.002 . 170 18 18 ASN HD22 H 7.075 0.001 . 171 18 18 ASN C C 176.292 0.000 . 172 18 18 ASN CA C 51.733 0.072 . 173 18 18 ASN CB C 39.719 0.068 . 174 18 18 ASN CG C 177.435 0.000 . 175 18 18 ASN N N 120.435 0.022 . 176 18 18 ASN ND2 N 111.927 0.028 . 177 19 19 ALA H H 8.644 0.002 . 178 19 19 ALA HA H 4.022 0.004 . 179 19 19 ALA HB H 1.430 0.011 . 180 19 19 ALA C C 178.601 0.000 . 181 19 19 ALA CA C 55.055 0.026 . 182 19 19 ALA CB C 18.405 0.079 . 183 19 19 ALA N N 121.056 0.025 . 184 20 20 ASP H H 7.967 0.004 . 185 20 20 ASP HA H 4.624 0.012 . 186 20 20 ASP HB2 H 2.855 0.030 . 187 20 20 ASP C C 176.914 0.000 . 188 20 20 ASP CA C 53.736 0.029 . 189 20 20 ASP CB C 40.490 0.039 . 190 20 20 ASP N N 115.222 0.027 . 191 21 21 GLY H H 8.552 0.002 . 192 21 21 GLY HA2 H 4.293 0.006 . 193 21 21 GLY HA3 H 4.063 0.011 . 194 21 21 GLY C C 174.779 0.000 . 195 21 21 GLY CA C 45.161 0.036 . 196 21 21 GLY N N 108.610 0.019 . 197 22 22 THR H H 8.243 0.002 . 198 22 22 THR HA H 4.211 0.003 . 199 22 22 THR HB H 4.000 0.009 . 200 22 22 THR HG2 H 1.247 0.010 . 201 22 22 THR C C 174.330 0.000 . 202 22 22 THR CA C 63.450 0.044 . 203 22 22 THR CB C 68.818 0.071 . 204 22 22 THR CG2 C 21.933 0.052 . 205 22 22 THR N N 119.069 0.028 . 206 23 23 PHE H H 8.972 0.007 . 207 23 23 PHE HA H 3.743 0.003 . 208 23 23 PHE HB2 H 2.807 0.007 . 209 23 23 PHE HD1 H 6.655 0.006 . 210 23 23 PHE HD2 H 6.655 0.006 . 211 23 23 PHE C C 173.831 0.000 . 212 23 23 PHE CA C 59.326 0.030 . 213 23 23 PHE CB C 39.254 0.093 . 214 23 23 PHE N N 128.524 0.027 . 215 24 24 ILE H H 8.420 0.003 . 216 24 24 ILE HA H 3.798 0.007 . 217 24 24 ILE HB H 1.267 0.008 . 218 24 24 ILE HG12 H 1.155 0.015 . 219 24 24 ILE HG13 H 1.212 0.009 . 220 24 24 ILE HG2 H 0.566 0.006 . 221 24 24 ILE HD1 H 0.489 0.008 . 222 24 24 ILE C C 175.676 0.000 . 223 24 24 ILE CA C 60.823 0.047 . 224 24 24 ILE CB C 37.966 0.090 . 225 24 24 ILE CG1 C 26.151 0.084 . 226 24 24 ILE CG2 C 16.946 0.021 . 227 24 24 ILE CD1 C 11.068 0.028 . 228 24 24 ILE N N 128.438 0.039 . 229 25 25 CYS H H 6.395 0.004 . 230 25 25 CYS HA H 4.240 0.001 . 231 25 25 CYS HB2 H 3.689 0.000 . 232 25 25 CYS C C 172.029 0.000 . 233 25 25 CYS CA C 55.145 0.022 . 234 25 25 CYS CB C 46.533 0.000 . 235 25 25 CYS N N 109.269 0.033 . 236 26 26 GLU H H 8.678 0.011 . 237 26 26 GLU HA H 5.442 0.007 . 238 26 26 GLU HB2 H 2.186 0.032 . 239 26 26 GLU HB3 H 1.996 0.022 . 240 26 26 GLU HG2 H 3.085 0.011 . 241 26 26 GLU HG3 H 2.601 0.015 . 242 26 26 GLU C C 176.587 0.000 . 243 26 26 GLU CA C 54.395 0.044 . 244 26 26 GLU CB C 30.328 0.070 . 245 26 26 GLU CG C 35.283 0.136 . 246 26 26 GLU N N 123.120 0.042 . 247 27 27 GLY H H 8.448 0.013 . 248 27 27 GLY HA2 H 4.166 0.008 . 249 27 27 GLY HA3 H 3.493 0.011 . 250 27 27 GLY C C 173.775 0.000 . 251 27 27 GLY CA C 45.732 0.040 . 252 27 27 GLY N N 111.079 0.016 . 253 28 28 GLU H H 7.184 0.002 . 254 28 28 GLU HA H 4.390 0.012 . 255 28 28 GLU HB2 H 2.360 0.014 . 256 28 28 GLU HB3 H 2.095 0.018 . 257 28 28 GLU HG2 H 2.227 0.021 . 258 28 28 GLU HG3 H 2.428 0.024 . 259 28 28 GLU C C 178.222 0.000 . 260 28 28 GLU CA C 56.027 0.090 . 261 28 28 GLU CB C 31.434 0.067 . 262 28 28 GLU CG C 34.979 0.057 . 263 28 28 GLU N N 116.554 0.026 . 264 29 29 SER H H 9.335 0.002 . 265 29 29 SER HA H 4.637 0.007 . 266 29 29 SER HB2 H 3.515 0.013 . 267 29 29 SER HB3 H 4.030 0.002 . 268 29 29 SER C C 173.326 0.000 . 269 29 29 SER CA C 60.960 0.030 . 270 29 29 SER CB C 64.504 0.039 . 271 29 29 SER N N 117.251 0.034 . 272 30 30 ASP H H 9.050 0.011 . 273 30 30 ASP HA H 4.887 0.007 . 274 30 30 ASP HB2 H 2.814 0.013 . 275 30 30 ASP HB3 H 2.630 0.012 . 276 30 30 ASP CA C 50.971 0.042 . 277 30 30 ASP CB C 42.744 0.024 . 278 30 30 ASP N N 126.486 0.048 . 279 31 31 PRO HA H 4.199 0.008 . 280 31 31 PRO HB3 H 2.299 0.000 . 281 31 31 PRO HG3 H 2.047 0.000 . 282 31 31 PRO HD2 H 3.961 0.013 . 283 31 31 PRO C C 177.456 0.000 . 284 31 31 PRO CA C 64.501 0.035 . 285 31 31 PRO CB C 31.961 0.000 . 286 31 31 PRO CG C 26.810 0.000 . 287 31 31 PRO CD C 51.104 0.021 . 288 32 32 ASN H H 8.390 0.004 . 289 32 32 ASN HA H 4.564 0.004 . 290 32 32 ASN HB2 H 2.567 0.031 . 291 32 32 ASN HD21 H 6.980 0.005 . 292 32 32 ASN HD22 H 7.838 0.003 . 293 32 32 ASN C C 175.299 0.000 . 294 32 32 ASN CA C 53.881 0.048 . 295 32 32 ASN CB C 39.247 0.050 . 296 32 32 ASN CG C 176.824 0.000 . 297 32 32 ASN N N 113.305 0.009 . 298 32 32 ASN ND2 N 114.732 0.029 . 299 33 33 HIS H H 7.762 0.003 . 300 33 33 HIS HA H 4.890 0.007 . 301 33 33 HIS HB2 H 3.156 0.008 . 302 33 33 HIS HB3 H 2.982 0.003 . 303 33 33 HIS CA C 53.341 0.032 . 304 33 33 HIS CB C 28.992 0.067 . 305 33 33 HIS N N 115.942 0.021 . 306 34 34 PRO HA H 4.355 0.004 . 307 34 34 PRO HB2 H 2.237 0.002 . 308 34 34 PRO HG2 H 1.892 0.000 . 309 34 34 PRO HD2 H 3.343 0.007 . 310 34 34 PRO HD3 H 3.500 0.013 . 311 34 34 PRO C C 176.761 0.000 . 312 34 34 PRO CA C 63.938 0.014 . 313 34 34 PRO CB C 32.280 0.044 . 314 34 34 PRO CG C 27.037 0.000 . 315 34 34 PRO CD C 50.141 0.048 . 316 35 35 LYS H H 7.939 0.006 . 317 35 35 LYS HA H 4.333 0.008 . 318 35 35 LYS HB3 H 1.720 0.009 . 319 35 35 LYS HG2 H 1.375 0.008 . 320 35 35 LYS HD2 H 1.429 0.000 . 321 35 35 LYS HD3 H 1.591 0.001 . 322 35 35 LYS HE2 H 3.037 0.016 . 323 35 35 LYS C C 175.236 0.000 . 324 35 35 LYS CA C 55.622 0.027 . 325 35 35 LYS CB C 34.494 0.069 . 326 35 35 LYS CG C 24.586 0.107 . 327 35 35 LYS CD C 29.752 0.000 . 328 35 35 LYS CE C 42.438 0.192 . 329 35 35 LYS N N 122.189 0.037 . 330 36 36 ALA H H 8.237 0.007 . 331 36 36 ALA HA H 4.361 0.009 . 332 36 36 ALA HB H 1.267 0.003 . 333 36 36 ALA C C 177.007 0.000 . 334 36 36 ALA CA C 52.263 0.027 . 335 36 36 ALA CB C 17.752 0.088 . 336 36 36 ALA N N 124.991 0.030 . 337 37 37 CYS H H 8.023 0.007 . 338 37 37 CYS HA H 5.251 0.004 . 339 37 37 CYS HB2 H 2.509 0.010 . 340 37 37 CYS HB3 H 3.098 0.004 . 341 37 37 CYS CA C 51.623 0.018 . 342 37 37 CYS CB C 40.426 0.049 . 343 37 37 CYS N N 123.193 0.017 . 344 38 38 PRO HA H 4.463 0.002 . 345 38 38 PRO HB2 H 2.338 0.000 . 346 38 38 PRO HG2 H 1.966 0.010 . 347 38 38 PRO HD2 H 3.837 0.009 . 348 38 38 PRO C C 176.885 0.000 . 349 38 38 PRO CA C 62.655 0.124 . 350 38 38 PRO CB C 32.063 0.000 . 351 38 38 PRO CG C 27.444 0.058 . 352 38 38 PRO CD C 50.643 0.012 . 353 39 39 LYS H H 8.581 0.007 . 354 39 39 LYS HA H 4.208 0.007 . 355 39 39 LYS HB2 H 1.845 0.011 . 356 39 39 LYS HB3 H 1.604 0.014 . 357 39 39 LYS HG2 H 1.337 0.001 . 358 39 39 LYS HD2 H 1.596 0.012 . 359 39 39 LYS HE2 H 2.941 0.000 . 360 39 39 LYS C C 176.448 0.000 . 361 39 39 LYS CA C 55.554 0.020 . 362 39 39 LYS CB C 32.092 0.099 . 363 39 39 LYS CG C 24.678 0.000 . 364 39 39 LYS CD C 28.647 0.000 . 365 39 39 LYS N N 120.681 0.018 . 366 40 40 ASN H H 7.648 0.006 . 367 40 40 ASN HA H 4.420 0.006 . 368 40 40 ASN HB2 H 2.632 0.016 . 369 40 40 ASN HD21 H 6.781 0.001 . 370 40 40 ASN HD22 H 7.414 0.005 . 371 40 40 ASN C C 174.412 0.000 . 372 40 40 ASN CA C 53.338 0.064 . 373 40 40 ASN CB C 38.570 0.029 . 374 40 40 ASN CG C 176.791 0.000 . 375 40 40 ASN N N 115.296 1.249 . 376 41 41 CYS H H 8.632 0.009 . 377 41 41 CYS HA H 4.311 0.006 . 378 41 41 CYS HB2 H 3.486 0.007 . 379 41 41 CYS C C 174.453 0.000 . 380 41 41 CYS CA C 52.952 0.054 . 381 41 41 CYS CB C 40.391 0.031 . 382 41 41 CYS N N 119.778 0.022 . 383 42 42 ASP H H 9.038 0.003 . 384 42 42 ASP HA H 4.874 0.001 . 385 42 42 ASP HB2 H 2.482 0.003 . 386 42 42 ASP HB3 H 2.959 0.018 . 387 42 42 ASP CA C 51.271 0.000 . 388 42 42 ASP CB C 41.592 0.053 . 389 42 42 ASP N N 126.352 0.025 . 390 43 43 PRO HA H 4.470 0.002 . 391 43 43 PRO HB2 H 2.341 0.008 . 392 43 43 PRO HG2 H 2.037 0.000 . 393 43 43 PRO HD2 H 3.719 0.015 . 394 43 43 PRO C C 177.280 0.000 . 395 43 43 PRO CA C 63.815 0.040 . 396 43 43 PRO CB C 31.947 0.000 . 397 43 43 PRO CG C 27.263 0.000 . 398 43 43 PRO CD C 50.595 0.062 . 399 44 44 ASN H H 8.762 0.007 . 400 44 44 ASN HA H 4.512 0.004 . 401 44 44 ASN HB2 H 2.705 0.005 . 402 44 44 ASN HD21 H 8.091 0.001 . 403 44 44 ASN HD22 H 6.972 0.007 . 404 44 44 ASN C C 174.124 0.000 . 405 44 44 ASN CA C 54.070 0.054 . 406 44 44 ASN CB C 39.205 0.031 . 407 44 44 ASN CG C 177.486 0.000 . 408 44 44 ASN N N 116.525 0.023 . 409 44 44 ASN ND2 N 116.027 0.036 . 410 45 45 ILE H H 7.235 0.003 . 411 45 45 ILE HA H 3.619 0.007 . 412 45 45 ILE HB H 1.662 0.011 . 413 45 45 ILE HG12 H 1.385 0.012 . 414 45 45 ILE HG13 H 0.427 0.001 . 415 45 45 ILE HG2 H 0.766 0.006 . 416 45 45 ILE HD1 H 0.429 0.011 . 417 45 45 ILE C C 173.977 0.000 . 418 45 45 ILE CA C 62.508 0.058 . 419 45 45 ILE CB C 38.852 0.057 . 420 45 45 ILE CG1 C 28.241 0.050 . 421 45 45 ILE CG2 C 18.208 0.025 . 422 45 45 ILE CD1 C 13.380 0.038 . 423 45 45 ILE N N 116.570 0.014 . 424 46 46 ALA H H 9.448 0.003 . 425 46 46 ALA HA H 4.732 0.000 . 426 46 46 ALA HB H 1.520 0.006 . 427 46 46 ALA C C 177.402 0.000 . 428 46 46 ALA CA C 52.337 0.000 . 429 46 46 ALA CB C 21.723 0.054 . 430 46 46 ALA N N 129.498 0.027 . 431 47 47 TYR H H 7.927 0.004 . 432 47 47 TYR HA H 4.923 0.007 . 433 47 47 TYR HB2 H 3.127 0.008 . 434 47 47 TYR HD1 H 6.732 0.000 . 435 47 47 TYR HD2 H 6.732 0.000 . 436 47 47 TYR C C 171.743 0.000 . 437 47 47 TYR CA C 56.928 0.014 . 438 47 47 TYR CB C 39.301 0.045 . 439 47 47 TYR N N 112.516 0.013 . 440 48 48 SER H H 8.643 0.005 . 441 48 48 SER HA H 5.491 0.003 . 442 48 48 SER HB2 H 3.311 0.004 . 443 48 48 SER C C 173.683 0.000 . 444 48 48 SER CA C 54.900 0.064 . 445 48 48 SER CB C 68.103 0.068 . 446 48 48 SER N N 113.238 0.016 . 447 49 49 LEU H H 8.872 0.003 . 448 49 49 LEU HA H 4.740 0.000 . 449 49 49 LEU HB2 H 1.732 0.009 . 450 49 49 LEU HB3 H 1.866 0.010 . 451 49 49 LEU HG H 1.633 0.006 . 452 49 49 LEU HD1 H 0.864 0.007 . 453 49 49 LEU HD2 H 1.007 0.007 . 454 49 49 LEU C C 176.167 0.000 . 455 49 49 LEU CA C 55.317 0.000 . 456 49 49 LEU CB C 44.946 0.053 . 457 49 49 LEU CG C 26.939 0.058 . 458 49 49 LEU CD1 C 25.219 0.033 . 459 49 49 LEU CD2 C 23.450 0.023 . 460 49 49 LEU N N 121.722 0.050 . 461 50 50 CYS H H 8.532 0.014 . 462 50 50 CYS HA H 5.026 0.010 . 463 50 50 CYS HB2 H 3.148 0.016 . 464 50 50 CYS CA C 56.690 0.034 . 465 50 50 CYS CB C 47.145 0.036 . 466 50 50 CYS N N 129.752 0.016 . stop_ save_