data_36345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of recombinant APETx1 ; _BMRB_accession_number 36345 _BMRB_flat_file_name bmr36345.str _Entry_type original _Submission_date 2020-04-14 _Accession_date 2020-09-09 _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 Matsumura K. . . 2 Kobayashi N. . . 3 Kurita J. . . 4 Nishimura Y. . . 5 Yokogawa M. . . 6 Imai S. . . 7 Shimada I. . . 8 Osawa M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 231 "13C chemical shifts" 180 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-17 original BMRB . stop_ _Original_release_date 2020-09-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Functional characterization for hERG inhibition by sea anemone gating-modifier toxin APETx1 ; _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 Matsumura K. . . 2 Shimomura T. . . 3 Kubo Y. . . 4 Kobayashi N. . . 5 Imai S. . . 6 Yanase N. . . 7 Akimoto M. . . 8 Yokogawa M. . . 9 Ikeda I. . . 10 Kurita J. . . 11 Nishimura Y. . . 12 Shimada I. . . 13 Osawa M. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Kappa-actitoxin-Ael2a _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 Kappa-actitoxin-Ael2a _Molecular_mass 4561.226 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GTTCYCGKTIGIYWFGTKTC PSNRGYTGSCGYFLGICCYP VD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 THR 3 3 THR 4 4 CYS 5 5 TYR 6 6 CYS 7 7 GLY 8 8 LYS 9 9 THR 10 10 ILE 11 11 GLY 12 12 ILE 13 13 TYR 14 14 TRP 15 15 PHE 16 16 GLY 17 17 THR 18 18 LYS 19 19 THR 20 20 CYS 21 21 PRO 22 22 SER 23 23 ASN 24 24 ARG 25 25 GLY 26 26 TYR 27 27 THR 28 28 GLY 29 29 SER 30 30 CYS 31 31 GLY 32 32 TYR 33 33 PHE 34 34 LEU 35 35 GLY 36 36 ILE 37 37 CYS 38 38 CYS 39 39 TYR 40 40 PRO 41 41 VAL 42 42 ASP 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 'Green aggregating anemone' 6110 Eukaryota Metazoa Anthopleura elegantissima 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 '0.691 mM [U-100% 13C; U-100% 15N] APETx1, 20 mM potassium phosphate, 100 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.691 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.98 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name MAGRO _Version 2.01.28 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' 'peak picking' 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 NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TopSpin _Version 3.5 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 'AVANCE III HD' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 600' _Field_strength 600 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _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' 120 . mM pH 6.0 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N TOCSY' 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 GLY HA2 H 3.873 0.030 2 2 1 1 GLY HA3 H 3.734 0.030 2 3 1 1 GLY CA C 43.422 0.300 1 4 2 2 THR HA H 4.497 0.030 1 5 2 2 THR HB H 4.463 0.030 1 6 2 2 THR HG2 H 1.232 0.030 1 7 2 2 THR C C 179.631 0.300 1 8 2 2 THR CA C 62.054 0.300 1 9 2 2 THR CB C 70.164 0.300 1 10 2 2 THR CG2 C 21.294 0.300 1 11 3 3 THR H H 8.298 0.030 1 12 3 3 THR HA H 4.608 0.030 1 13 3 3 THR HB H 4.061 0.030 1 14 3 3 THR HG2 H 1.142 0.030 1 15 3 3 THR C C 178.849 0.300 1 16 3 3 THR CA C 62.830 0.300 1 17 3 3 THR CB C 70.334 0.300 1 18 3 3 THR CG2 C 22.235 0.300 1 19 3 3 THR N N 119.179 0.300 1 20 4 4 CYS H H 7.907 0.030 1 21 4 4 CYS HA H 4.409 0.030 1 22 4 4 CYS HB2 H 2.323 0.030 2 23 4 4 CYS HB3 H 1.532 0.030 2 24 4 4 CYS C C 175.600 0.300 1 25 4 4 CYS CA C 53.712 0.300 1 26 4 4 CYS CB C 45.178 0.300 1 27 4 4 CYS N N 120.549 0.300 1 28 5 5 TYR H H 6.918 0.030 1 29 5 5 TYR HA H 5.066 0.030 1 30 5 5 TYR HB2 H 2.946 0.030 1 31 5 5 TYR HB3 H 2.619 0.030 1 32 5 5 TYR HD1 H 6.822 0.030 1 33 5 5 TYR HD2 H 6.822 0.030 1 34 5 5 TYR HE1 H 6.656 0.030 1 35 5 5 TYR HE2 H 6.656 0.030 1 36 5 5 TYR C C 181.668 0.300 1 37 5 5 TYR CA C 57.096 0.300 1 38 5 5 TYR CB C 42.331 0.300 1 39 5 5 TYR CD1 C 132.876 0.300 1 40 5 5 TYR CD2 C 132.876 0.300 1 41 5 5 TYR CE1 C 117.774 0.300 1 42 5 5 TYR CE2 C 117.774 0.300 1 43 5 5 TYR N N 116.063 0.300 1 44 6 6 CYS H H 8.690 0.030 1 45 6 6 CYS HA H 4.996 0.030 1 46 6 6 CYS HB2 H 3.279 0.030 2 47 6 6 CYS HB3 H 2.235 0.030 2 48 6 6 CYS C C 181.789 0.300 1 49 6 6 CYS CA C 52.141 0.300 1 50 6 6 CYS CB C 39.229 0.300 1 51 6 6 CYS N N 120.369 0.300 1 52 7 7 GLY H H 8.931 0.030 1 53 7 7 GLY HA2 H 4.042 0.030 2 54 7 7 GLY HA3 H 3.620 0.030 2 55 7 7 GLY C C 180.736 0.300 1 56 7 7 GLY CA C 47.158 0.300 1 57 7 7 GLY N N 115.388 0.300 1 58 8 8 LYS H H 8.800 0.030 1 59 8 8 LYS HA H 4.335 0.030 1 60 8 8 LYS HB2 H 1.975 0.030 2 61 8 8 LYS HB3 H 1.712 0.030 2 62 8 8 LYS HG2 H 1.421 0.030 1 63 8 8 LYS HG3 H 1.421 0.030 1 64 8 8 LYS HD2 H 1.635 0.030 1 65 8 8 LYS HD3 H 1.635 0.030 1 66 8 8 LYS HE2 H 2.952 0.030 1 67 8 8 LYS HE3 H 2.952 0.030 1 68 8 8 LYS C C 172.931 0.300 1 69 8 8 LYS CA C 56.277 0.300 1 70 8 8 LYS CB C 32.528 0.300 1 71 8 8 LYS CG C 24.783 0.300 1 72 8 8 LYS CD C 28.798 0.300 1 73 8 8 LYS CE C 42.116 0.300 1 74 8 8 LYS N N 126.770 0.300 1 75 9 9 THR H H 8.009 0.030 1 76 9 9 THR HA H 4.032 0.030 1 77 9 9 THR HB H 3.616 0.030 1 78 9 9 THR HG2 H 0.499 0.030 1 79 9 9 THR C C 178.361 0.300 1 80 9 9 THR CA C 63.242 0.300 1 81 9 9 THR CB C 69.708 0.300 1 82 9 9 THR CG2 C 21.281 0.300 1 83 9 9 THR N N 119.896 0.300 1 84 10 10 ILE H H 8.224 0.030 1 85 10 10 ILE HA H 3.824 0.030 1 86 10 10 ILE HB H 1.563 0.030 1 87 10 10 ILE HG12 H 1.237 0.030 2 88 10 10 ILE HG13 H 1.054 0.030 2 89 10 10 ILE HG2 H 0.899 0.030 1 90 10 10 ILE HD1 H 0.862 0.030 1 91 10 10 ILE C C 179.357 0.300 1 92 10 10 ILE CA C 61.560 0.300 1 93 10 10 ILE CB C 38.769 0.300 1 94 10 10 ILE CG1 C 29.101 0.300 1 95 10 10 ILE CG2 C 16.768 0.300 1 96 10 10 ILE CD1 C 13.695 0.300 1 97 10 10 ILE N N 129.268 0.300 1 98 11 11 GLY H H 8.240 0.030 1 99 11 11 GLY HA2 H 4.580 0.030 2 100 11 11 GLY HA3 H 3.440 0.030 2 101 11 11 GLY C C 178.821 0.300 1 102 11 11 GLY CA C 44.735 0.300 1 103 11 11 GLY N N 113.602 0.300 1 104 12 12 ILE H H 9.110 0.030 1 105 12 12 ILE HA H 4.715 0.030 1 106 12 12 ILE HB H 1.866 0.030 1 107 12 12 ILE HG12 H 1.702 0.030 2 108 12 12 ILE HG13 H 1.303 0.030 2 109 12 12 ILE HG2 H 0.827 0.030 1 110 12 12 ILE HD1 H 0.814 0.030 1 111 12 12 ILE C C 180.968 0.300 1 112 12 12 ILE CA C 57.578 0.300 1 113 12 12 ILE CB C 40.335 0.300 1 114 12 12 ILE CG1 C 27.627 0.300 1 115 12 12 ILE CG2 C 17.060 0.300 1 116 12 12 ILE CD1 C 11.652 0.300 1 117 12 12 ILE N N 119.303 0.300 1 118 13 13 TYR H H 8.275 0.030 1 119 13 13 TYR HA H 5.095 0.030 1 120 13 13 TYR HB2 H 2.596 0.030 2 121 13 13 TYR HB3 H 2.345 0.030 2 122 13 13 TYR HD1 H 6.982 0.030 1 123 13 13 TYR HD2 H 6.982 0.030 1 124 13 13 TYR HE1 H 7.032 0.030 1 125 13 13 TYR HE2 H 7.032 0.030 1 126 13 13 TYR C C 180.644 0.300 1 127 13 13 TYR CA C 56.337 0.300 1 128 13 13 TYR CB C 39.873 0.300 1 129 13 13 TYR CD1 C 133.353 0.300 1 130 13 13 TYR CD2 C 133.353 0.300 1 131 13 13 TYR CE1 C 118.112 0.300 1 132 13 13 TYR CE2 C 118.112 0.300 1 133 13 13 TYR N N 128.230 0.300 1 134 14 14 TRP H H 9.053 0.030 1 135 14 14 TRP HA H 4.306 0.030 1 136 14 14 TRP HB2 H 2.997 0.030 2 137 14 14 TRP HB3 H 2.758 0.030 2 138 14 14 TRP HD1 H 6.887 0.030 1 139 14 14 TRP HE1 H 9.321 0.030 1 140 14 14 TRP HE3 H 7.795 0.030 1 141 14 14 TRP HZ2 H 7.651 0.030 1 142 14 14 TRP HZ3 H 7.218 0.030 1 143 14 14 TRP HH2 H 7.259 0.030 1 144 14 14 TRP C C 180.016 0.300 1 145 14 14 TRP CA C 55.935 0.300 1 146 14 14 TRP CB C 29.269 0.300 1 147 14 14 TRP CD1 C 126.847 0.300 1 148 14 14 TRP CE3 C 120.994 0.300 1 149 14 14 TRP CZ2 C 114.329 0.300 1 150 14 14 TRP CZ3 C 122.096 0.300 1 151 14 14 TRP CH2 C 124.411 0.300 1 152 14 14 TRP N N 130.881 0.300 1 153 14 14 TRP NE1 N 125.616 0.300 1 154 15 15 PHE H H 8.150 0.030 1 155 15 15 PHE HA H 4.119 0.030 1 156 15 15 PHE HB2 H 3.103 0.030 2 157 15 15 PHE HB3 H 2.749 0.030 2 158 15 15 PHE HD1 H 7.283 0.030 1 159 15 15 PHE HD2 H 7.283 0.030 1 160 15 15 PHE HE1 H 7.403 0.030 1 161 15 15 PHE HE2 H 7.403 0.030 1 162 15 15 PHE HZ H 7.390 0.030 1 163 15 15 PHE C C 171.864 0.300 1 164 15 15 PHE CA C 58.340 0.300 1 165 15 15 PHE CB C 40.492 0.300 1 166 15 15 PHE CD1 C 132.111 0.300 1 167 15 15 PHE CD2 C 132.111 0.300 1 168 15 15 PHE CE1 C 132.069 0.300 1 169 15 15 PHE CE2 C 132.069 0.300 1 170 15 15 PHE CZ C 130.726 0.300 1 171 15 15 PHE N N 123.962 0.300 1 172 16 16 GLY H H 8.177 0.030 1 173 16 16 GLY HA2 H 3.406 0.030 2 174 16 16 GLY HA3 H 3.309 0.030 2 175 16 16 GLY C C 178.778 0.300 1 176 16 16 GLY CA C 46.432 0.300 1 177 16 16 GLY N N 114.215 0.300 1 178 17 17 THR H H 7.089 0.030 1 179 17 17 THR HA H 4.641 0.030 1 180 17 17 THR HB H 4.043 0.030 1 181 17 17 THR HG2 H 1.019 0.030 1 182 17 17 THR C C 177.632 0.300 1 183 17 17 THR CA C 58.811 0.300 1 184 17 17 THR CB C 70.206 0.300 1 185 17 17 THR CG2 C 19.515 0.300 1 186 17 17 THR N N 112.339 0.300 1 187 18 18 LYS H H 8.188 0.030 1 188 18 18 LYS HA H 4.397 0.030 1 189 18 18 LYS HB2 H 1.949 0.030 2 190 18 18 LYS HB3 H 1.645 0.030 2 191 18 18 LYS HG2 H 1.425 0.030 1 192 18 18 LYS HG3 H 1.425 0.030 1 193 18 18 LYS HD2 H 1.630 0.030 1 194 18 18 LYS HD3 H 1.630 0.030 1 195 18 18 LYS HE2 H 2.945 0.030 1 196 18 18 LYS HE3 H 2.945 0.030 1 197 18 18 LYS C C 181.934 0.300 1 198 18 18 LYS CA C 55.740 0.300 1 199 18 18 LYS CB C 33.019 0.300 1 200 18 18 LYS CG C 24.787 0.300 1 201 18 18 LYS CD C 28.798 0.300 1 202 18 18 LYS CE C 42.088 0.300 1 203 18 18 LYS N N 121.904 0.300 1 204 19 19 THR H H 7.813 0.030 1 205 19 19 THR HA H 4.329 0.030 1 206 19 19 THR HB H 3.761 0.030 1 207 19 19 THR HG2 H 1.041 0.030 1 208 19 19 THR C C 179.364 0.300 1 209 19 19 THR CA C 60.103 0.300 1 210 19 19 THR CB C 71.343 0.300 1 211 19 19 THR CG2 C 21.516 0.300 1 212 19 19 THR N N 113.269 0.300 1 213 20 20 CYS H H 8.804 0.030 1 214 20 20 CYS HA H 3.979 0.030 1 215 20 20 CYS HB2 H 2.809 0.030 2 216 20 20 CYS HB3 H 2.693 0.030 2 217 20 20 CYS CA C 55.361 0.300 1 218 20 20 CYS CB C 41.639 0.300 1 219 20 20 CYS N N 124.247 0.300 1 220 21 21 PRO HA H 4.129 0.030 1 221 21 21 PRO HB2 H 1.998 0.030 2 222 21 21 PRO HB3 H 1.382 0.030 2 223 21 21 PRO HG2 H 0.831 0.030 2 224 21 21 PRO HG3 H 0.318 0.030 2 225 21 21 PRO HD2 H 2.771 0.030 2 226 21 21 PRO HD3 H 2.587 0.030 2 227 21 21 PRO C C 182.017 0.300 1 228 21 21 PRO CA C 63.251 0.300 1 229 21 21 PRO CB C 32.299 0.300 1 230 21 21 PRO CG C 26.307 0.300 1 231 21 21 PRO CD C 49.716 0.300 1 232 22 22 SER H H 8.317 0.030 1 233 22 22 SER HA H 4.279 0.030 1 234 22 22 SER HB2 H 3.861 0.030 2 235 22 22 SER HB3 H 3.841 0.030 2 236 22 22 SER C C 179.916 0.300 1 237 22 22 SER CA C 58.894 0.300 1 238 22 22 SER CB C 64.451 0.300 1 239 22 22 SER N N 116.615 0.300 1 240 23 23 ASN H H 8.700 0.030 1 241 23 23 ASN HA H 4.486 0.030 1 242 23 23 ASN HB2 H 2.894 0.030 2 243 23 23 ASN HB3 H 2.891 0.030 2 244 23 23 ASN HD21 H 7.536 0.030 2 245 23 23 ASN HD22 H 6.826 0.030 2 246 23 23 ASN C C 181.033 0.300 1 247 23 23 ASN CA C 54.335 0.300 1 248 23 23 ASN CB C 37.253 0.300 1 249 23 23 ASN N N 114.933 0.300 1 250 23 23 ASN ND2 N 112.908 0.300 1 251 24 24 ARG H H 8.518 0.030 1 252 24 24 ARG HA H 4.347 0.030 1 253 24 24 ARG HB2 H 1.493 0.030 2 254 24 24 ARG HB3 H 0.624 0.030 2 255 24 24 ARG HG2 H 1.386 0.030 1 256 24 24 ARG HG3 H 1.386 0.030 1 257 24 24 ARG HD2 H 3.243 0.030 2 258 24 24 ARG HD3 H 3.061 0.030 2 259 24 24 ARG HE H 7.615 0.030 1 260 24 24 ARG C C 170.035 0.300 1 261 24 24 ARG CA C 54.704 0.300 1 262 24 24 ARG CB C 31.546 0.300 1 263 24 24 ARG CG C 27.724 0.300 1 264 24 24 ARG CD C 43.122 0.300 1 265 24 24 ARG N N 117.467 0.300 1 266 24 24 ARG NE N 85.620 0.300 1 267 25 25 GLY H H 8.263 0.030 1 268 25 25 GLY HA2 H 3.860 0.030 2 269 25 25 GLY HA3 H 3.537 0.030 2 270 25 25 GLY C C 180.308 0.300 1 271 25 25 GLY CA C 45.269 0.300 1 272 25 25 GLY N N 108.687 0.300 1 273 26 26 TYR H H 7.444 0.030 1 274 26 26 TYR HA H 4.726 0.030 1 275 26 26 TYR HB2 H 3.134 0.030 2 276 26 26 TYR HB3 H 2.691 0.030 2 277 26 26 TYR HD1 H 7.149 0.030 1 278 26 26 TYR HD2 H 7.149 0.030 1 279 26 26 TYR HE1 H 6.718 0.030 1 280 26 26 TYR HE2 H 6.718 0.030 1 281 26 26 TYR C C 171.993 0.300 1 282 26 26 TYR CA C 57.805 0.300 1 283 26 26 TYR CB C 36.802 0.300 1 284 26 26 TYR CD1 C 133.219 0.300 1 285 26 26 TYR CD2 C 133.219 0.300 1 286 26 26 TYR CE1 C 120.301 0.300 1 287 26 26 TYR CE2 C 120.301 0.300 1 288 26 26 TYR N N 117.879 0.300 1 289 27 27 THR H H 9.730 0.030 1 290 27 27 THR HA H 4.524 0.030 1 291 27 27 THR HB H 4.250 0.030 1 292 27 27 THR HG2 H 1.252 0.030 1 293 27 27 THR C C 180.505 0.300 1 294 27 27 THR CA C 61.478 0.300 1 295 27 27 THR CB C 70.142 0.300 1 296 27 27 THR CG2 C 21.644 0.300 1 297 27 27 THR N N 114.420 0.300 1 298 28 28 GLY H H 7.671 0.030 1 299 28 28 GLY HA2 H 4.109 0.030 2 300 28 28 GLY HA3 H 3.270 0.030 2 301 28 28 GLY C C 175.827 0.300 1 302 28 28 GLY CA C 44.468 0.300 1 303 28 28 GLY N N 111.121 0.300 1 304 29 29 SER H H 7.902 0.030 1 305 29 29 SER HA H 5.459 0.030 1 306 29 29 SER HB2 H 4.073 0.030 2 307 29 29 SER HB3 H 3.613 0.030 2 308 29 29 SER C C 179.962 0.300 1 309 29 29 SER CA C 57.329 0.300 1 310 29 29 SER CB C 68.122 0.300 1 311 29 29 SER N N 108.908 0.300 1 312 30 30 CYS H H 8.931 0.030 1 313 30 30 CYS HA H 5.138 0.030 1 314 30 30 CYS HB2 H 3.477 0.030 2 315 30 30 CYS HB3 H 3.421 0.030 2 316 30 30 CYS C C 179.208 0.300 1 317 30 30 CYS CA C 55.739 0.300 1 318 30 30 CYS CB C 43.246 0.300 1 319 30 30 CYS N N 112.129 0.300 1 320 31 31 GLY H H 8.835 0.030 1 321 31 31 GLY HA2 H 4.190 0.030 2 322 31 31 GLY HA3 H 3.868 0.030 2 323 31 31 GLY C C 179.208 0.300 1 324 31 31 GLY CA C 46.408 0.300 1 325 31 31 GLY N N 109.482 0.300 1 326 32 32 TYR H H 7.940 0.030 1 327 32 32 TYR HA H 4.517 0.030 1 328 32 32 TYR HB2 H 2.946 0.030 2 329 32 32 TYR HB3 H 2.784 0.030 2 330 32 32 TYR HD1 H 7.119 0.030 1 331 32 32 TYR HD2 H 7.119 0.030 1 332 32 32 TYR HE1 H 6.765 0.030 1 333 32 32 TYR HE2 H 6.765 0.030 1 334 32 32 TYR C C 179.711 0.300 1 335 32 32 TYR CA C 58.555 0.300 1 336 32 32 TYR CB C 43.441 0.300 1 337 32 32 TYR CD1 C 134.268 0.300 1 338 32 32 TYR CD2 C 134.268 0.300 1 339 32 32 TYR CE1 C 118.440 0.300 1 340 32 32 TYR CE2 C 118.440 0.300 1 341 32 32 TYR N N 124.960 0.300 1 342 33 33 PHE H H 8.539 0.030 1 343 33 33 PHE HA H 4.180 0.030 1 344 33 33 PHE HB2 H 2.990 0.030 2 345 33 33 PHE HB3 H 2.846 0.030 2 346 33 33 PHE HD1 H 6.938 0.030 1 347 33 33 PHE HD2 H 6.938 0.030 1 348 33 33 PHE HE1 H 7.285 0.030 1 349 33 33 PHE HE2 H 7.285 0.030 1 350 33 33 PHE HZ H 7.362 0.030 1 351 33 33 PHE CA C 59.142 0.300 1 352 33 33 PHE CB C 37.448 0.300 1 353 33 33 PHE CD1 C 131.365 0.300 1 354 33 33 PHE CD2 C 131.365 0.300 1 355 33 33 PHE CE1 C 129.759 0.300 1 356 33 33 PHE CE2 C 129.759 0.300 1 357 33 33 PHE CZ C 130.169 0.300 1 358 33 33 PHE N N 125.892 0.300 1 359 34 34 LEU HA H 4.492 0.030 1 360 34 34 LEU HB2 H 1.830 0.030 1 361 34 34 LEU HB3 H 1.830 0.030 1 362 34 34 LEU HG H 0.890 0.030 1 363 34 34 LEU HD1 H 0.894 0.030 2 364 34 34 LEU HD2 H 0.746 0.030 2 365 34 34 LEU C C 170.991 0.300 1 366 34 34 LEU CA C 54.765 0.300 1 367 34 34 LEU CB C 40.821 0.300 1 368 34 34 LEU CG C 25.679 0.300 1 369 34 34 LEU CD1 C 25.849 0.300 2 370 34 34 LEU CD2 C 22.294 0.300 2 371 35 35 GLY H H 8.636 0.030 1 372 35 35 GLY HA2 H 4.438 0.030 2 373 35 35 GLY HA3 H 4.425 0.030 2 374 35 35 GLY C C 177.962 0.300 1 375 35 35 GLY CA C 47.333 0.300 1 376 35 35 GLY N N 109.939 0.300 1 377 36 36 ILE H H 8.763 0.030 1 378 36 36 ILE HA H 5.098 0.030 1 379 36 36 ILE HB H 1.735 0.030 1 380 36 36 ILE HG12 H 1.435 0.030 2 381 36 36 ILE HG13 H 1.106 0.030 2 382 36 36 ILE HG2 H 0.843 0.030 1 383 36 36 ILE HD1 H 0.603 0.030 1 384 36 36 ILE C C 176.804 0.300 1 385 36 36 ILE CA C 59.369 0.300 1 386 36 36 ILE CB C 43.414 0.300 1 387 36 36 ILE CG1 C 27.898 0.300 1 388 36 36 ILE CG2 C 17.054 0.300 1 389 36 36 ILE CD1 C 15.016 0.300 1 390 36 36 ILE N N 125.393 0.300 1 391 37 37 CYS H H 9.166 0.030 1 392 37 37 CYS HA H 5.306 0.030 1 393 37 37 CYS HB2 H 3.513 0.030 2 394 37 37 CYS HB3 H 2.265 0.030 2 395 37 37 CYS C C 179.638 0.300 1 396 37 37 CYS CA C 54.012 0.300 1 397 37 37 CYS CB C 43.683 0.300 1 398 37 37 CYS N N 126.201 0.300 1 399 38 38 CYS H H 8.810 0.030 1 400 38 38 CYS HA H 4.674 0.030 1 401 38 38 CYS HB2 H 2.118 0.030 2 402 38 38 CYS HB3 H 1.364 0.030 2 403 38 38 CYS C C 177.409 0.300 1 404 38 38 CYS CA C 56.164 0.300 1 405 38 38 CYS CB C 45.573 0.300 1 406 38 38 CYS N N 126.483 0.300 1 407 39 39 TYR H H 7.927 0.030 1 408 39 39 TYR HA H 5.043 0.030 1 409 39 39 TYR HB2 H 3.080 0.030 2 410 39 39 TYR HB3 H 2.550 0.030 2 411 39 39 TYR HD1 H 6.554 0.030 1 412 39 39 TYR HD2 H 6.554 0.030 1 413 39 39 TYR HE1 H 6.621 0.030 1 414 39 39 TYR HE2 H 6.621 0.030 1 415 39 39 TYR CA C 54.401 0.300 1 416 39 39 TYR CB C 40.301 0.300 1 417 39 39 TYR CD1 C 134.050 0.300 1 418 39 39 TYR CD2 C 134.050 0.300 1 419 39 39 TYR CE1 C 117.724 0.300 1 420 39 39 TYR CE2 C 117.724 0.300 1 421 39 39 TYR N N 118.661 0.300 1 422 40 40 PRO HA H 5.165 0.030 1 423 40 40 PRO HB2 H 2.663 0.030 2 424 40 40 PRO HB3 H 2.321 0.030 2 425 40 40 PRO HG2 H 2.059 0.030 2 426 40 40 PRO HG3 H 2.044 0.030 2 427 40 40 PRO HD2 H 4.228 0.030 2 428 40 40 PRO HD3 H 4.127 0.030 2 429 40 40 PRO C C 169.683 0.300 1 430 40 40 PRO CA C 62.471 0.300 1 431 40 40 PRO CB C 35.842 0.300 1 432 40 40 PRO CG C 24.915 0.300 1 433 40 40 PRO CD C 51.565 0.300 1 434 41 41 VAL H H 8.271 0.030 1 435 41 41 VAL HA H 4.005 0.030 1 436 41 41 VAL HB H 2.116 0.030 1 437 41 41 VAL HG1 H 1.043 0.030 2 438 41 41 VAL HG2 H 0.961 0.030 2 439 41 41 VAL C C 180.458 0.300 1 440 41 41 VAL CA C 64.178 0.300 1 441 41 41 VAL CB C 32.691 0.300 1 442 41 41 VAL CG1 C 20.644 0.300 2 443 41 41 VAL CG2 C 21.185 0.300 2 444 41 41 VAL N N 118.129 0.300 1 445 42 42 ASP H H 8.386 0.030 1 446 42 42 ASP HA H 4.407 0.030 1 447 42 42 ASP HB2 H 3.228 0.030 2 448 42 42 ASP HB3 H 3.050 0.030 2 449 42 42 ASP CA C 55.054 0.300 1 450 42 42 ASP CB C 43.108 0.300 1 451 42 42 ASP N N 129.338 0.300 1 stop_ save_