data_18789 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Kunitz-type neurotoxin LmKKT-1a from scorpion venom ; _BMRB_accession_number 18789 _BMRB_flat_file_name bmr18789.str _Entry_type original _Submission_date 2012-10-15 _Accession_date 2012-10-15 _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 Luo Fan . . 2 Jiang Ling . . 3 Liu Maili . . 4 Chen Zongyun . . 5 Wu Yingliang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 157 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-11 original BMRB . stop_ _Original_release_date 2012-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Genomic and structural characterization of Kunitz-type peptide LmKTT-1a highlights diversity and evolution of scorpion potassium channel toxins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23573241 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Zongyun . . 2 Luo Fan . . 3 Feng Jing . . 4 Yang Weishan . . 5 Zeng Danyun . . 6 Zhao Ruiming . . 7 Cao Zhijian . . 8 Liu Maili . . 9 Li Wenxin . . 10 Jiang Ling . . 11 Wu Yingliang . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 8 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e60201 _Page_last e60201 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Kunitz-type neurotoxin LmKKT-1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LmKKT-1a $LmKKT-1a 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_LmKKT-1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LmKKT-1a _Molecular_mass 6510.300 _Mol_thiol_state 'disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; KKKCQLPSDVGKGKASFTRY YYNEESGKCETFIYGGVGGN SNNFLTKEDCCRECAQGSC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 21 LYS 2 22 LYS 3 23 LYS 4 24 CYS 5 25 GLN 6 26 LEU 7 27 PRO 8 28 SER 9 29 ASP 10 30 VAL 11 31 GLY 12 32 LYS 13 33 GLY 14 34 LYS 15 35 ALA 16 36 SER 17 37 PHE 18 38 THR 19 39 ARG 20 40 TYR 21 41 TYR 22 42 TYR 23 43 ASN 24 44 GLU 25 45 GLU 26 46 SER 27 47 GLY 28 48 LYS 29 49 CYS 30 50 GLU 31 51 THR 32 52 PHE 33 53 ILE 34 54 TYR 35 55 GLY 36 56 GLY 37 57 VAL 38 58 GLY 39 59 GLY 40 60 ASN 41 61 SER 42 62 ASN 43 63 ASN 44 64 PHE 45 65 LEU 46 66 THR 47 67 LYS 48 68 GLU 49 69 ASP 50 70 CYS 51 71 CYS 52 72 ARG 53 73 GLU 54 74 CYS 55 75 ALA 56 76 GLN 57 77 GLY 58 78 SER 59 79 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 $LmKKT-1a 'Chinese striped bark scorpion; Vietnamese brown scorpion' 172552 Eukaryota Metazoa Lychas mucronatus 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 $LmKKT-1a 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 20 mM 'natural abundance' $LmKKT-1a 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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 processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address 'David Wishart, Brian Sykes, Leigh Willard, Tim Jellard' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 20 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LmKKT-1a _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 21 1 LYS HA H 4.220 0.009 1 2 21 1 LYS HB2 H 1.790 0.009 1 3 21 1 LYS HB3 H 1.724 0.009 1 4 21 1 LYS HG2 H 1.509 0.009 1 5 21 1 LYS HG3 H 1.377 0.009 1 6 21 1 LYS HD2 H 1.655 0.009 2 7 21 1 LYS HD3 H 1.655 0.009 2 8 21 1 LYS HE2 H 2.951 0.009 2 9 21 1 LYS HE3 H 2.951 0.009 2 10 21 1 LYS H H 8.755 0.009 1 11 21 1 LYS CA C 53.549 0.403 1 12 21 1 LYS CB C 30.701 0.403 1 13 21 1 LYS CG C 22.612 0.403 1 14 21 1 LYS CD C 26.723 0.403 1 15 21 1 LYS CE C 39.414 0.403 1 16 21 1 LYS N N 124.048 0.266 1 17 22 2 LYS H H 8.427 0.009 1 18 22 2 LYS HA H 3.940 0.009 1 19 22 2 LYS HB2 H 1.750 0.009 1 20 22 2 LYS HB3 H 1.708 0.009 1 21 22 2 LYS HG2 H 1.439 0.009 1 22 22 2 LYS HG3 H 1.383 0.009 1 23 22 2 LYS HD2 H 1.600 0.009 2 24 22 2 LYS HD3 H 1.600 0.009 2 25 22 2 LYS HE2 H 2.840 0.009 2 26 22 2 LYS HE3 H 2.840 0.009 2 27 22 2 LYS CA C 55.888 0.403 1 28 22 2 LYS CB C 29.130 0.403 1 29 22 2 LYS CG C 22.168 0.403 1 30 22 2 LYS CD C 25.849 0.403 1 31 22 2 LYS CE C 39.225 0.403 1 32 22 2 LYS N N 124.137 0.266 1 33 23 3 LYS H H 8.330 0.009 1 34 23 3 LYS HA H 3.901 0.009 1 35 23 3 LYS HB2 H 1.762 0.009 1 36 23 3 LYS HB3 H 1.708 0.009 1 37 23 3 LYS HG2 H 1.433 0.009 1 38 23 3 LYS HG3 H 1.375 0.009 1 39 23 3 LYS HD2 H 1.600 0.009 2 40 23 3 LYS HD3 H 1.600 0.009 2 41 23 3 LYS HE2 H 2.907 0.009 1 42 23 3 LYS HE3 H 2.850 0.009 1 43 23 3 LYS CA C 55.805 0.403 1 44 23 3 LYS CB C 29.212 0.403 1 45 23 3 LYS CG C 22.243 0.403 1 46 23 3 LYS CD C 25.801 0.403 1 47 23 3 LYS CE C 39.483 0.403 1 48 23 3 LYS N N 117.027 0.266 1 49 24 4 CYS H H 7.202 0.009 1 50 24 4 CYS HA H 4.373 0.009 1 51 24 4 CYS HB2 H 2.897 0.009 1 52 24 4 CYS HB3 H 2.640 0.009 1 53 24 4 CYS CA C 53.140 0.403 1 54 24 4 CYS CB C 37.298 0.403 1 55 24 4 CYS N N 113.784 0.266 1 56 25 5 GLN H H 7.530 0.009 1 57 25 5 GLN HA H 4.425 0.009 1 58 25 5 GLN HB2 H 2.189 0.009 1 59 25 5 GLN HB3 H 1.965 0.009 1 60 25 5 GLN HG2 H 2.263 0.009 1 61 25 5 GLN HG3 H 2.170 0.009 1 62 25 5 GLN CA C 52.378 0.403 1 63 25 5 GLN CB C 27.346 0.403 1 64 25 5 GLN CG C 31.905 0.403 1 65 25 5 GLN N N 113.006 0.266 1 66 26 6 LEU H H 7.077 0.009 1 67 26 6 LEU HA H 4.418 0.009 1 68 26 6 LEU HB2 H 1.696 0.009 1 69 26 6 LEU HB3 H 1.457 0.009 1 70 26 6 LEU HG H 0.857 0.009 1 71 26 6 LEU HD1 H 0.812 0.009 1 72 26 6 LEU HD2 H 0.812 0.009 1 73 26 6 LEU CA C 50.351 0.403 1 74 26 6 LEU CB C 38.607 0.403 1 75 26 6 LEU CG C 23.574 0.403 1 76 26 6 LEU CD1 C 19.558 0.403 1 77 26 6 LEU CD2 C 19.546 0.403 1 78 26 6 LEU N N 120.822 0.266 1 79 28 8 SER H H 7.568 0.009 1 80 28 8 SER HA H 3.432 0.009 1 81 28 8 SER CA C 55.055 0.403 1 82 28 8 SER N N 113.519 0.266 1 83 29 9 ASP H H 7.094 0.009 1 84 29 9 ASP HA H 4.768 0.009 1 85 29 9 ASP HB2 H 2.450 0.009 1 86 29 9 ASP HB3 H 2.151 0.009 1 87 29 9 ASP CA C 49.670 0.403 1 88 29 9 ASP CB C 40.770 0.403 1 89 29 9 ASP N N 120.321 0.266 1 90 30 10 VAL H H 8.334 0.009 1 91 30 10 VAL HA H 4.396 0.009 1 92 30 10 VAL HB H 2.438 0.009 1 93 30 10 VAL HG1 H 1.135 0.009 1 94 30 10 VAL HG2 H 1.024 0.009 1 95 30 10 VAL CA C 61.053 0.403 1 96 30 10 VAL CB C 29.280 0.403 1 97 30 10 VAL CG1 C 17.670 0.403 1 98 30 10 VAL CG2 C 16.445 0.403 1 99 30 10 VAL N N 123.324 0.266 1 100 31 11 GLY H H 8.630 0.009 1 101 31 11 GLY HA2 H 3.997 0.009 1 102 31 11 GLY HA3 H 3.732 0.009 1 103 31 11 GLY CA C 42.595 0.403 1 104 31 11 GLY N N 107.906 0.266 1 105 32 12 LYS H H 8.681 0.009 1 106 32 12 LYS HA H 4.486 0.009 1 107 32 12 LYS HB2 H 1.734 0.009 1 108 32 12 LYS HB3 H 1.360 0.009 1 109 32 12 LYS HG2 H 1.257 0.009 2 110 32 12 LYS HG3 H 1.257 0.009 2 111 32 12 LYS HD2 H 1.552 0.009 1 112 32 12 LYS HD3 H 1.487 0.009 1 113 32 12 LYS CA C 51.744 0.403 1 114 32 12 LYS CB C 31.728 0.403 1 115 32 12 LYS CG C 22.009 0.403 1 116 32 12 LYS CD C 26.101 0.403 1 117 32 12 LYS CE C 39.386 0.403 1 118 32 12 LYS N N 121.083 0.266 1 119 33 13 GLY H H 8.197 0.009 1 120 33 13 GLY HA2 H 4.156 0.009 1 121 33 13 GLY HA3 H 3.554 0.009 1 122 33 13 GLY CA C 40.993 0.403 1 123 33 13 GLY N N 106.479 0.266 1 124 34 14 LYS H H 8.133 0.009 1 125 34 14 LYS HA H 4.435 0.009 1 126 34 14 LYS HB2 H 1.868 0.009 1 127 34 14 LYS HB3 H 1.457 0.009 1 128 34 14 LYS HG2 H 1.256 0.009 1 129 34 14 LYS HG3 H 1.205 0.009 1 130 34 14 LYS HD2 H 1.510 0.009 1 131 34 14 LYS HD3 H 1.436 0.009 1 132 34 14 LYS HE2 H 2.837 0.009 2 133 34 14 LYS HE3 H 2.837 0.009 2 134 34 14 LYS CA C 52.244 0.403 1 135 34 14 LYS CB C 29.671 0.403 1 136 34 14 LYS CG C 21.659 0.403 1 137 34 14 LYS CD C 25.949 0.403 1 138 34 14 LYS CE C 39.319 0.403 1 139 34 14 LYS N N 115.872 0.266 1 140 35 15 ALA H H 7.783 0.009 1 141 35 15 ALA HA H 3.835 0.009 1 142 35 15 ALA CA C 49.386 0.403 1 143 35 15 ALA CB C 16.399 0.403 1 144 35 15 ALA N N 123.180 0.266 1 145 36 16 SER H H 7.715 0.009 1 146 36 16 SER HA H 3.957 0.009 1 147 36 16 SER HB2 H 3.580 0.009 1 148 36 16 SER HB3 H 3.428 0.009 1 149 36 16 SER CA C 53.537 0.403 1 150 36 16 SER CB C 59.837 0.403 1 151 36 16 SER N N 112.188 0.266 1 152 37 17 PHE H H 8.173 0.009 1 153 37 17 PHE HA H 4.791 0.009 1 154 37 17 PHE HB2 H 3.171 0.009 1 155 37 17 PHE HB3 H 2.900 0.009 1 156 37 17 PHE CA C 52.740 0.403 1 157 37 17 PHE CB C 36.843 0.403 1 158 37 17 PHE N N 121.398 0.266 1 159 38 18 THR H H 9.024 0.009 1 160 38 18 THR HA H 4.304 0.009 1 161 38 18 THR HB H 3.967 0.009 1 162 38 18 THR HG2 H 0.894 0.009 1 163 38 18 THR CA C 61.451 0.403 1 164 38 18 THR CG2 C 18.493 0.403 1 165 38 18 THR N N 120.956 0.266 1 166 39 19 ARG H H 8.537 0.009 1 167 39 19 ARG HA H 4.558 0.009 1 168 39 19 ARG HB2 H 1.524 0.009 1 169 39 19 ARG HG2 H 1.131 0.009 1 170 39 19 ARG HG3 H 0.978 0.009 1 171 39 19 ARG HD2 H 3.334 0.009 1 172 39 19 ARG HD3 H 2.803 0.009 1 173 39 19 ARG CB C 31.460 0.403 1 174 39 19 ARG CG C 25.707 0.403 1 175 39 19 ARG N N 130.390 0.266 1 176 40 20 TYR H H 8.835 0.009 1 177 40 20 TYR HA H 5.570 0.009 1 178 40 20 TYR HB2 H 2.559 0.009 1 179 40 20 TYR HB3 H 2.559 0.009 1 180 40 20 TYR HD1 H 6.557 0.009 3 181 40 20 TYR HD2 H 6.557 0.009 3 182 40 20 TYR HE1 H 7.007 0.009 1 183 40 20 TYR HE2 H 7.007 0.009 1 184 40 20 TYR CA C 54.190 0.403 1 185 40 20 TYR CB C 39.023 0.403 1 186 40 20 TYR CD1 C 130.547 0.403 1 187 40 20 TYR N N 115.573 0.266 1 188 41 21 TYR H H 9.739 0.009 1 189 41 21 TYR HA H 5.035 0.009 1 190 41 21 TYR HB2 H 2.739 0.009 1 191 41 21 TYR HB3 H 2.612 0.009 1 192 41 21 TYR HD1 H 6.884 0.009 3 193 41 21 TYR HD2 H 6.884 0.009 3 194 41 21 TYR CA C 51.929 0.403 1 195 41 21 TYR CB C 38.745 0.403 1 196 41 21 TYR N N 121.351 0.266 1 197 42 22 TYR H H 10.197 0.009 1 198 42 22 TYR HA H 4.213 0.009 1 199 42 22 TYR HB2 H 3.168 0.009 1 200 42 22 TYR HB3 H 2.629 0.009 1 201 42 22 TYR CA C 55.942 0.403 1 202 42 22 TYR CB C 36.688 0.403 1 203 42 22 TYR N N 124.575 0.266 1 204 43 23 ASN H H 7.641 0.009 1 205 43 23 ASN HA H 4.400 0.009 1 206 43 23 ASN HB2 H 3.109 0.009 1 207 43 23 ASN HB3 H 1.791 0.009 1 208 43 23 ASN CA C 47.920 0.403 1 209 43 23 ASN CB C 35.394 0.403 1 210 43 23 ASN N N 126.065 0.266 1 211 44 24 GLU H H 8.585 0.009 1 212 44 24 GLU HA H 3.683 0.009 1 213 44 24 GLU HB2 H 2.149 0.009 1 214 44 24 GLU HB3 H 1.986 0.009 1 215 44 24 GLU HG2 H 2.340 0.009 1 216 44 24 GLU HG3 H 2.304 0.009 1 217 44 24 GLU CA C 55.858 0.403 1 218 44 24 GLU CB C 26.774 0.403 1 219 44 24 GLU CG C 33.038 0.403 1 220 44 24 GLU N N 124.387 0.266 1 221 45 25 GLU H H 7.850 0.009 1 222 45 25 GLU HA H 3.924 0.009 1 223 45 25 GLU HB2 H 1.980 0.009 2 224 45 25 GLU HB3 H 1.980 0.009 2 225 45 25 GLU CA C 56.178 0.403 1 226 45 25 GLU CB C 26.521 0.403 1 227 45 25 GLU CG C 33.520 0.403 1 228 45 25 GLU N N 117.250 0.266 1 229 46 26 SER H H 7.144 0.009 1 230 46 26 SER HA H 4.326 0.009 1 231 46 26 SER HB2 H 3.763 0.009 1 232 46 26 SER HB3 H 3.569 0.009 1 233 46 26 SER CA C 54.627 0.403 1 234 46 26 SER CB C 62.220 0.403 1 235 46 26 SER N N 111.371 0.266 1 236 47 27 GLY H H 8.324 0.009 1 237 47 27 GLY HA2 H 3.814 0.009 1 238 47 27 GLY HA3 H 3.567 0.009 1 239 47 27 GLY CA C 43.013 0.403 1 240 47 27 GLY N N 112.897 0.266 1 241 48 28 LYS H H 7.152 0.009 1 242 48 28 LYS HA H 4.563 0.009 1 243 48 28 LYS HB2 H 1.570 0.009 1 244 48 28 LYS HB3 H 1.489 0.009 1 245 48 28 LYS HG2 H 1.143 0.009 1 246 48 28 LYS HG3 H 1.098 0.009 1 247 48 28 LYS HD2 H 1.512 0.009 1 248 48 28 LYS HD3 H 1.440 0.009 2 249 48 28 LYS HE2 H 2.831 0.009 2 250 48 28 LYS HE3 H 2.831 0.009 1 251 48 28 LYS CA C 50.794 0.403 1 252 48 28 LYS CB C 32.796 0.403 1 253 48 28 LYS CG C 21.370 0.403 1 254 48 28 LYS CD C 25.921 0.403 1 255 48 28 LYS CE C 39.556 0.403 1 256 48 28 LYS N N 116.209 0.266 1 257 49 29 CYS H H 8.517 0.009 1 258 49 29 CYS HA H 5.230 0.009 1 259 49 29 CYS HB2 H 3.199 0.009 1 260 49 29 CYS HB3 H 2.463 0.009 1 261 49 29 CYS CA C 55.771 0.403 1 262 49 29 CYS CB C 44.705 0.403 1 263 49 29 CYS N N 119.291 0.266 1 264 50 30 GLU H H 8.965 0.009 1 265 50 30 GLU HA H 4.699 0.009 1 266 50 30 GLU HB2 H 2.168 0.009 1 267 50 30 GLU HB3 H 1.474 0.009 2 268 50 30 GLU HG2 H 1.962 0.009 2 269 50 30 GLU HG3 H 1.962 0.009 1 270 50 30 GLU CA C 51.712 0.403 1 271 50 30 GLU CB C 30.507 0.403 1 272 50 30 GLU CG C 33.653 0.403 1 273 50 30 GLU N N 126.203 0.266 1 274 51 31 THR H H 8.070 0.009 1 275 51 31 THR HA H 5.064 0.009 1 276 51 31 THR HB H 3.877 0.009 1 277 51 31 THR HG2 H 0.553 0.009 1 278 51 31 THR CA C 57.801 0.403 1 279 51 31 THR CB C 67.717 0.403 1 280 51 31 THR CG2 C 19.374 0.403 1 281 51 31 THR N N 108.918 0.266 1 282 52 32 PHE H H 9.144 0.009 1 283 52 32 PHE HA H 4.746 0.009 1 284 52 32 PHE HB2 H 2.973 0.009 1 285 52 32 PHE HB3 H 2.774 0.009 1 286 52 32 PHE HD1 H 6.926 0.009 3 287 52 32 PHE HD2 H 6.926 0.009 3 288 52 32 PHE HE1 H 7.086 0.009 3 289 52 32 PHE HE2 H 7.086 0.009 3 290 52 32 PHE CA C 52.941 0.403 1 291 52 32 PHE CB C 38.104 0.403 1 292 52 32 PHE CD1 C 131.345 0.403 1 293 52 32 PHE CE1 C 129.618 0.403 1 294 52 32 PHE N N 119.261 0.266 1 295 53 33 ILE H H 8.067 0.009 1 296 53 33 ILE HA H 4.428 0.009 1 297 53 33 ILE HB H 1.739 0.009 1 298 53 33 ILE HG12 H 1.278 0.009 1 299 53 33 ILE HG13 H 1.145 0.009 1 300 53 33 ILE HG2 H 0.570 0.009 1 301 53 33 ILE CA C 55.916 0.403 1 302 53 33 ILE CB C 33.583 0.403 1 303 53 33 ILE CG1 C 23.805 0.403 1 304 53 33 ILE CG2 C 15.023 0.403 1 305 53 33 ILE N N 119.982 0.266 1 306 54 34 TYR H H 9.047 0.009 1 307 54 34 TYR HA H 4.940 0.009 1 308 54 34 TYR HB2 H 2.436 0.009 1 309 54 34 TYR HB3 H 2.382 0.009 1 310 54 34 TYR HD1 H 6.677 0.009 3 311 54 34 TYR HD2 H 6.677 0.009 3 312 54 34 TYR CA C 51.542 0.403 1 313 54 34 TYR CB C 39.425 0.403 1 314 54 34 TYR N N 127.803 0.266 1 315 55 35 GLY H H 8.849 0.009 1 316 55 35 GLY HA2 H 3.871 0.009 1 317 55 35 GLY HA3 H 3.091 0.009 1 318 55 35 GLY CA C 43.424 0.403 1 319 55 35 GLY N N 113.856 0.266 1 320 56 36 GLY H H 8.904 0.009 1 321 56 36 GLY HA2 H 4.320 0.009 1 322 56 36 GLY HA3 H 2.997 0.009 1 323 56 36 GLY CA C 42.714 0.403 1 324 56 36 GLY N N 111.910 0.266 1 325 57 37 VAL H H 7.603 0.009 1 326 57 37 VAL HA H 4.290 0.009 1 327 57 37 VAL HB H 1.576 0.009 1 328 57 37 VAL HG1 H 0.757 0.009 1 329 57 37 VAL HG2 H 0.693 0.009 1 330 57 37 VAL CA C 58.086 0.403 1 331 57 37 VAL CB C 32.263 0.403 1 332 57 37 VAL CG1 C 18.171 0.403 1 333 57 37 VAL CG2 C 17.916 0.403 1 334 57 37 VAL N N 119.311 0.266 1 335 58 38 GLY H H 8.897 0.009 1 336 58 38 GLY HA2 H 3.988 0.009 1 337 58 38 GLY HA3 H 3.740 0.009 1 338 58 38 GLY CA C 42.686 0.403 1 339 58 38 GLY N N 111.807 0.266 1 340 59 39 GLY H H 9.338 0.009 1 341 59 39 GLY HA2 H 4.371 0.009 1 342 59 39 GLY HA3 H 3.672 0.009 1 343 59 39 GLY CA C 40.873 0.403 1 344 59 39 GLY N N 114.314 0.266 1 345 60 40 ASN H H 9.177 0.009 1 346 60 40 ASN HA H 4.853 0.009 1 347 60 40 ASN HB2 H 3.098 0.009 1 348 60 40 ASN HB3 H 2.791 0.009 1 349 60 40 ASN CA C 48.714 0.403 1 350 60 40 ASN CB C 37.573 0.403 1 351 60 40 ASN N N 120.029 0.266 1 352 61 41 SER H H 7.739 0.009 1 353 61 41 SER HA H 4.144 0.009 1 354 61 41 SER HB2 H 3.767 0.009 1 355 61 41 SER HB3 H 3.684 0.009 1 356 61 41 SER CA C 56.686 0.403 1 357 61 41 SER CB C 60.555 0.403 1 358 61 41 SER N N 108.169 0.266 1 359 62 42 ASN H H 8.174 0.009 1 360 62 42 ASN HA H 4.670 0.009 1 361 62 42 ASN HB2 H 3.082 0.009 1 362 62 42 ASN HB3 H 2.785 0.009 1 363 62 42 ASN CA C 48.046 0.403 1 364 62 42 ASN CB C 32.231 0.403 1 365 62 42 ASN N N 124.858 0.266 1 366 63 43 ASN H H 6.198 0.009 1 367 63 43 ASN HA H 4.656 0.009 1 368 63 43 ASN HB2 H 2.481 0.009 1 369 63 43 ASN HB3 H 2.304 0.009 1 370 63 43 ASN CA C 50.500 0.403 1 371 63 43 ASN CB C 36.120 0.403 1 372 63 43 ASN N N 117.575 0.266 1 373 64 44 PHE H H 9.770 0.009 1 374 64 44 PHE HA H 4.930 0.009 1 375 64 44 PHE HB2 H 3.203 0.009 1 376 64 44 PHE HB3 H 2.622 0.009 1 377 64 44 PHE HD1 H 7.204 0.009 3 378 64 44 PHE HD2 H 7.204 0.009 3 379 64 44 PHE HE1 H 7.240 0.009 3 380 64 44 PHE HE2 H 7.240 0.009 3 381 64 44 PHE C C 171.129 0.403 1 382 64 44 PHE CA C 53.136 0.403 1 383 64 44 PHE CB C 40.065 0.403 1 384 64 44 PHE CD2 C 128.800 0.403 1 385 64 44 PHE CE2 C 130.500 0.403 1 386 64 44 PHE N N 123.416 0.266 1 387 65 45 LEU H H 9.741 0.009 1 388 65 45 LEU HA H 4.135 0.009 1 389 65 45 LEU HB2 H 1.840 0.009 1 390 65 45 LEU HB3 H 1.620 0.009 1 391 65 45 LEU HG H 1.725 0.009 1 392 65 45 LEU HD1 H 0.845 0.009 1 393 65 45 LEU HD2 H 0.703 0.009 1 394 65 45 LEU CA C 54.741 0.403 1 395 65 45 LEU CB C 39.887 0.403 1 396 65 45 LEU CG C 24.959 0.403 1 397 65 45 LEU CD1 C 21.881 0.403 1 398 65 45 LEU CD2 C 19.561 0.403 1 399 65 45 LEU N N 121.524 0.266 1 400 66 46 THR H H 7.102 0.009 1 401 66 46 THR HA H 4.498 0.009 1 402 66 46 THR HB H 4.324 0.009 1 403 66 46 THR HG2 H 1.089 0.009 1 404 66 46 THR CA C 55.536 0.403 1 405 66 46 THR CB C 69.357 0.403 1 406 66 46 THR CG2 C 15.374 0.403 1 407 66 46 THR N N 102.391 0.266 1 408 67 47 LYS H H 8.097 0.009 1 409 67 47 LYS HA H 4.355 0.009 1 410 67 47 LYS HB2 H 1.660 0.009 1 411 67 47 LYS HB3 H 1.616 0.009 1 412 67 47 LYS HG2 H 1.276 0.009 1 413 67 47 LYS HG3 H 1.276 0.009 1 414 67 47 LYS HD2 H 1.644 0.009 1 415 67 47 LYS HD3 H 1.644 0.009 2 416 67 47 LYS HE2 H 2.889 0.009 2 417 67 47 LYS HE3 H 2.889 0.009 2 418 67 47 LYS HZ H 6.616 0.009 1 419 67 47 LYS CA C 55.819 0.403 1 420 67 47 LYS CB C 29.013 0.403 1 421 67 47 LYS CG C 21.332 0.403 1 422 67 47 LYS CD C 26.951 0.403 1 423 67 47 LYS CE C 39.212 0.403 1 424 67 47 LYS N N 124.404 0.266 1 425 68 48 GLU H H 8.549 0.009 1 426 68 48 GLU HA H 3.618 0.009 1 427 68 48 GLU HB2 H 1.862 0.009 1 428 68 48 GLU HB3 H 1.678 0.009 1 429 68 48 GLU HG2 H 2.244 0.009 1 430 68 48 GLU HG3 H 2.045 0.009 1 431 68 48 GLU CA C 57.554 0.403 1 432 68 48 GLU CB C 25.710 0.403 1 433 68 48 GLU CG C 33.987 0.403 1 434 68 48 GLU N N 117.327 0.266 1 435 69 49 ASP H H 7.724 0.009 1 436 69 49 ASP HA H 4.144 0.009 1 437 69 49 ASP HB2 H 2.641 0.009 1 438 69 49 ASP HB3 H 2.790 0.009 1 439 69 49 ASP CA C 54.546 0.403 1 440 69 49 ASP CB C 38.443 0.403 1 441 69 49 ASP N N 119.744 0.266 1 442 70 50 CYS H H 6.678 0.009 1 443 70 50 CYS HA H 3.826 0.009 1 444 70 50 CYS HB2 H 2.990 0.009 1 445 70 50 CYS HB3 H 2.560 0.009 1 446 70 50 CYS CA C 55.949 0.403 1 447 70 50 CYS CB C 39.155 0.403 1 448 70 50 CYS N N 118.793 0.266 1 449 71 51 CYS H H 8.875 0.009 1 450 71 51 CYS HA H 3.808 0.009 1 451 71 51 CYS HB2 H 3.030 0.009 1 452 71 51 CYS HB3 H 2.556 0.009 1 453 71 51 CYS CA C 55.951 0.403 1 454 71 51 CYS CB C 39.102 0.403 1 455 71 51 CYS N N 120.522 0.266 1 456 72 52 ARG H H 8.071 0.009 1 457 72 52 ARG HA H 3.728 0.009 1 458 72 52 ARG HB2 H 1.771 0.009 1 459 72 52 ARG HB3 H 1.713 0.009 1 460 72 52 ARG HG2 H 1.561 0.009 1 461 72 52 ARG HG3 H 1.384 0.009 1 462 72 52 ARG HD2 H 3.106 0.009 1 463 72 52 ARG HD3 H 3.106 0.009 1 464 72 52 ARG CA C 56.512 0.403 1 465 72 52 ARG CB C 27.263 0.403 1 466 72 52 ARG CG C 24.915 0.403 1 467 72 52 ARG CD C 40.300 0.403 1 468 72 52 ARG N N 120.053 0.266 1 469 73 53 GLU H H 7.316 0.009 1 470 73 53 GLU HA H 4.031 0.009 1 471 73 53 GLU HB2 H 1.857 0.009 1 472 73 53 GLU HB3 H 1.770 0.009 1 473 73 53 GLU HG2 H 2.307 0.009 1 474 73 53 GLU HG3 H 2.165 0.009 1 475 73 53 GLU CA C 55.948 0.403 1 476 73 53 GLU CB C 28.275 0.403 1 477 73 53 GLU CG C 33.933 0.403 1 478 73 53 GLU N N 115.344 0.266 1 479 74 54 CYS H H 7.791 0.009 1 480 74 54 CYS HA H 4.724 0.009 1 481 74 54 CYS HB2 H 2.059 0.009 1 482 74 54 CYS HB3 H 1.829 0.009 1 483 74 54 CYS CA C 50.923 0.403 1 484 74 54 CYS CB C 39.997 0.403 1 485 74 54 CYS N N 111.421 0.266 1 486 75 55 ALA H H 7.867 0.009 1 487 75 55 ALA HA H 4.172 0.009 1 488 75 55 ALA HB H 1.430 0.009 1 489 75 55 ALA CA C 50.210 0.403 1 490 75 55 ALA CB C 17.833 0.403 1 491 75 55 ALA N N 121.347 0.266 1 492 76 56 GLN H H 8.365 0.009 1 493 76 56 GLN HA H 4.194 0.009 1 494 76 56 GLN HB2 H 2.048 0.009 1 495 76 56 GLN HB3 H 1.873 0.009 1 496 76 56 GLN HG2 H 2.189 0.009 1 497 76 56 GLN HG3 H 2.139 0.009 1 498 76 56 GLN CA C 52.706 0.403 1 499 76 56 GLN CB C 25.658 0.403 1 500 76 56 GLN CG C 31.118 0.403 1 501 76 56 GLN N N 119.667 0.266 1 502 77 57 GLY H H 8.144 0.009 1 503 77 57 GLY HA2 H 4.078 0.009 1 504 77 57 GLY HA3 H 3.627 0.009 1 505 77 57 GLY CA C 42.555 0.403 1 506 77 57 GLY N N 108.916 0.266 1 507 78 58 SER H H 7.891 0.009 1 508 78 58 SER HA H 4.324 0.009 1 509 78 58 SER HB2 H 3.794 0.009 1 510 78 58 SER HB3 H 3.710 0.009 1 511 78 58 SER HG H 4.675 0.009 1 512 78 58 SER CA C 55.529 0.403 1 513 78 58 SER CB C 61.064 0.403 1 514 78 58 SER N N 115.911 0.266 1 515 79 59 CYS H H 7.963 0.009 1 516 79 59 CYS HA H 4.416 0.009 1 517 79 59 CYS HB2 H 3.159 0.009 1 518 79 59 CYS HB3 H 3.057 0.009 1 519 79 59 CYS CA C 54.711 0.403 1 520 79 59 CYS CB C 41.803 0.403 1 521 79 59 CYS N N 124.520 0.266 1 stop_ save_