data_30190 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of gHwTx-IV ; _BMRB_accession_number 30190 _BMRB_flat_file_name bmr30190.str _Entry_type original _Submission_date 2016-10-11 _Accession_date 2016-10-11 _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 Agwa A. J. . 2 Schroeder C. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 "13C chemical shifts" 89 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2017-02-16 original author 'original release' stop_ _Original_release_date 2017-02-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Spider peptide toxin HwTx-IV engineered to bind to lipid membranes has an increased inhibitory potency at human voltage-gated sodium channel hNaV1.7. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28115115 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Agwa A. J. . 2 Lawrence N. . . 3 Deplazes E. . . 4 Cheneval O. . . 5 Chen R. . . 6 Craik D. J. . 7 Schroeder C. I. . 8 Henriques S. T. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1859 _Journal_issue 5 _Journal_ASTM BBACAQ _Journal_ISSN 0006-3002 _Journal_CSD 0113 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 835 _Page_last 844 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Mu-theraphotoxin-Hs2a _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 4036.820 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GCLGIWKACNPSNDQCCKSS KLVCSRKTRWCKWQIX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 LEU 4 GLY 5 ILE 6 TRP 7 LYS 8 ALA 9 CYS 10 ASN 11 PRO 12 SER 13 ASN 14 ASP 15 GLN 16 CYS 17 CYS 18 LYS 19 SER 20 SER 21 LYS 22 LEU 23 VAL 24 CYS 25 SER 26 ARG 27 LYS 28 THR 29 ARG 30 TRP 31 CYS 32 LYS 33 TRP 34 GLN 35 ILE 36 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ 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 'Chinese bird spider' 29017 Eukaryota Metazoa Haplopelma schmidti 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '90 % H2O, 10 % D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100 % D2O, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name MOLPROBITY _Version . loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS-N _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _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 Avance _Field_strength 600 _Details Cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_1D_1H_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_1D_1H_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_E.COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D E.COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH pressure 1 . atm temperature 283 . 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 water C 13 protons ppm 4.768 internal direct . . . 0.25144953 water H 1 protons ppm 4.768 internal direct . . . 1.0 water N 15 protons ppm 4.768 internal direct . . . 0.10132912 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 '1D 1H' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D E.COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 2 2 CYS H H 8.546 0.003 . 2 2 2 CYS HA H 5.036 0.004 . 3 2 2 CYS HB2 H 3.179 0.010 . 4 2 2 CYS HB3 H 3.296 0.005 . 5 2 2 CYS CA C 54.651 0.000 . 6 2 2 CYS CB C 44.239 0.008 . 7 3 3 LEU H H 8.776 0.003 . 8 3 3 LEU HA H 4.349 0.002 . 9 3 3 LEU HB2 H 1.373 0.003 . 10 3 3 LEU HB3 H 1.749 0.005 . 11 3 3 LEU HG H 1.565 0.004 . 12 3 3 LEU HD1 H 0.947 0.002 . 13 3 3 LEU HD2 H 0.947 0.002 . 14 3 3 LEU CA C 54.436 0.000 . 15 3 3 LEU CB C 44.629 0.001 . 16 3 3 LEU CG C 26.174 0.000 . 17 3 3 LEU CD1 C 26.153 0.000 . 18 3 3 LEU CD2 C 26.153 0.000 . 19 3 3 LEU N N 121.999 0.000 . 20 4 4 GLY H H 7.914 0.005 . 21 4 4 GLY HA2 H 4.019 0.001 . 22 4 4 GLY HA3 H 3.527 0.005 . 23 4 4 GLY CA C 42.879 0.015 . 24 4 4 GLY N N 107.538 0.000 . 25 5 5 ILE H H 7.755 0.004 . 26 5 5 ILE HA H 3.100 0.004 . 27 5 5 ILE HB H 1.107 0.006 . 28 5 5 ILE HG12 H 0.731 0.005 . 29 5 5 ILE HG13 H 0.735 0.006 . 30 5 5 ILE HG2 H 0.549 0.006 . 31 5 5 ILE HD1 H -0.189 0.008 . 32 5 5 ILE CA C 62.101 0.000 . 33 5 5 ILE CB C 38.287 0.000 . 34 5 5 ILE CG1 C 26.331 0.000 . 35 5 5 ILE CG2 C 15.377 0.000 . 36 5 5 ILE CD1 C 13.112 0.000 . 37 5 5 ILE N N 117.552 0.000 . 38 6 6 TRP H H 8.280 0.003 . 39 6 6 TRP HA H 3.933 0.004 . 40 6 6 TRP HB2 H 3.014 0.003 . 41 6 6 TRP HB3 H 3.393 0.005 . 42 6 6 TRP HD1 H 6.799 0.003 . 43 6 6 TRP HE1 H 10.007 0.003 . 44 6 6 TRP HE3 H 6.569 0.010 . 45 6 6 TRP HZ2 H 7.449 0.003 . 46 6 6 TRP HZ3 H 6.977 0.008 . 47 6 6 TRP HH2 H 7.210 0.001 . 48 6 6 TRP CA C 58.429 0.000 . 49 6 6 TRP CB C 27.557 0.005 . 50 6 6 TRP N N 116.811 0.000 . 51 7 7 LYS H H 7.632 0.004 . 52 7 7 LYS HA H 4.359 0.003 . 53 7 7 LYS HB2 H 1.758 0.005 . 54 7 7 LYS HB3 H 2.082 0.005 . 55 7 7 LYS HG2 H 1.236 0.006 . 56 7 7 LYS HG3 H 1.470 0.006 . 57 7 7 LYS CA C 54.895 0.000 . 58 7 7 LYS CB C 32.601 0.002 . 59 7 7 LYS CG C 24.467 0.027 . 60 7 7 LYS N N 119.740 0.000 . 61 8 8 ALA H H 8.365 0.002 . 62 8 8 ALA HA H 4.841 0.001 . 63 8 8 ALA HB H 1.515 0.003 . 64 8 8 ALA CB C 18.925 0.000 . 65 8 8 ALA N N 123.863 0.000 . 66 9 9 CYS H H 8.334 0.004 . 67 9 9 CYS HA H 4.828 0.005 . 68 9 9 CYS HB2 H 2.973 0.003 . 69 9 9 CYS HB3 H 3.058 0.005 . 70 9 9 CYS CB C 46.489 0.010 . 71 9 9 CYS N N 116.537 0.000 . 72 10 10 ASN H H 9.114 0.004 . 73 10 10 ASN HA H 5.124 0.003 . 74 10 10 ASN HB2 H 2.754 0.007 . 75 10 10 ASN HB3 H 2.995 0.004 . 76 10 10 ASN HD21 H 7.741 0.003 . 77 10 10 ASN HD22 H 7.099 0.005 . 78 10 10 ASN CA C 48.443 0.000 . 79 10 10 ASN CB C 40.200 0.000 . 80 10 10 ASN N N 119.173 0.000 . 81 10 10 ASN ND2 N 111.799 0.000 . 82 11 11 PRO HB2 H 1.970 0.003 . 83 11 11 PRO HB3 H 2.058 0.004 . 84 11 11 PRO HG2 H 1.793 0.006 . 85 11 11 PRO HG3 H 1.793 0.006 . 86 11 11 PRO HD2 H 3.826 0.005 . 87 11 11 PRO HD3 H 3.911 0.005 . 88 11 11 PRO CB C 31.807 0.000 . 89 11 11 PRO CG C 27.529 0.000 . 90 11 11 PRO CD C 50.618 0.037 . 91 12 12 SER H H 7.781 0.003 . 92 12 12 SER HA H 4.397 0.001 . 93 12 12 SER HB2 H 3.794 0.007 . 94 12 12 SER HB3 H 3.907 0.003 . 95 12 12 SER CA C 59.363 0.000 . 96 12 12 SER CB C 63.294 0.007 . 97 12 12 SER N N 110.813 0.000 . 98 13 13 ASN H H 7.575 0.002 . 99 13 13 ASN HA H 4.613 0.008 . 100 13 13 ASN HB2 H 2.611 0.003 . 101 13 13 ASN HB3 H 2.611 0.003 . 102 13 13 ASN HD21 H 7.507 0.003 . 103 13 13 ASN HD22 H 6.801 0.003 . 104 13 13 ASN CA C 54.317 0.000 . 105 13 13 ASN CB C 37.532 0.000 . 106 13 13 ASN N N 120.545 0.000 . 107 13 13 ASN ND2 N 110.789 0.000 . 108 14 14 ASP H H 8.648 0.003 . 109 14 14 ASP HA H 4.087 0.004 . 110 14 14 ASP HB2 H 2.472 0.002 . 111 14 14 ASP HB3 H 2.995 0.003 . 112 14 14 ASP CA C 55.635 0.000 . 113 14 14 ASP CB C 41.383 0.000 . 114 14 14 ASP N N 123.810 0.000 . 115 15 15 GLN H H 8.073 0.003 . 116 15 15 GLN HA H 4.589 0.003 . 117 15 15 GLN HB2 H 1.745 0.003 . 118 15 15 GLN HB3 H 1.743 0.004 . 119 15 15 GLN HG2 H 2.317 0.002 . 120 15 15 GLN HG3 H 2.395 0.004 . 121 15 15 GLN HE21 H 7.080 0.002 . 122 15 15 GLN HE22 H 6.832 0.002 . 123 15 15 GLN CA C 54.586 0.000 . 124 15 15 GLN CB C 28.322 0.000 . 125 15 15 GLN CG C 33.213 0.003 . 126 15 15 GLN N N 127.071 0.000 . 127 16 16 CYS H H 9.302 0.002 . 128 16 16 CYS HA H 4.932 0.004 . 129 16 16 CYS HB2 H 2.560 0.005 . 130 16 16 CYS HB3 H 2.715 0.005 . 131 16 16 CYS CA C 56.454 0.000 . 132 16 16 CYS CB C 38.902 0.009 . 133 16 16 CYS N N 122.577 0.000 . 134 17 17 CYS H H 9.264 0.004 . 135 17 17 CYS HA H 4.525 0.004 . 136 17 17 CYS HB2 H 2.749 0.009 . 137 17 17 CYS HB3 H 3.135 0.003 . 138 17 17 CYS CA C 55.648 0.000 . 139 17 17 CYS CB C 41.289 0.029 . 140 17 17 CYS N N 119.442 0.000 . 141 18 18 LYS H H 8.889 0.005 . 142 18 18 LYS HA H 4.238 0.004 . 143 18 18 LYS HB2 H 1.891 0.006 . 144 18 18 LYS HB3 H 1.895 0.003 . 145 18 18 LYS HG2 H 1.604 0.026 . 146 18 18 LYS HG3 H 1.651 0.005 . 147 18 18 LYS HD2 H 1.730 0.002 . 148 18 18 LYS HD3 H 1.727 0.007 . 149 18 18 LYS HE2 H 3.166 0.015 . 150 18 18 LYS HE3 H 3.166 0.015 . 151 18 18 LYS HZ H 7.181 0.004 . 152 18 18 LYS CA C 60.712 0.000 . 153 18 18 LYS CB C 31.669 0.000 . 154 18 18 LYS CG C 24.710 0.010 . 155 18 18 LYS CD C 28.331 0.000 . 156 18 18 LYS N N 130.714 0.000 . 157 19 19 SER H H 8.954 0.004 . 158 19 19 SER HA H 4.252 0.007 . 159 19 19 SER HB2 H 3.918 0.005 . 160 19 19 SER HB3 H 3.991 0.003 . 161 19 19 SER CA C 58.520 0.000 . 162 19 19 SER CB C 61.892 0.012 . 163 20 20 SER H H 6.783 0.003 . 164 20 20 SER HA H 4.677 0.004 . 165 20 20 SER HB2 H 3.604 0.004 . 166 20 20 SER HB3 H 4.087 0.006 . 167 20 20 SER CA C 57.607 0.000 . 168 20 20 SER CB C 63.678 0.013 . 169 20 20 SER N N 115.727 0.000 . 170 21 21 LYS H H 7.979 0.002 . 171 21 21 LYS HA H 3.843 0.004 . 172 21 21 LYS HB2 H 1.959 0.007 . 173 21 21 LYS HB3 H 2.171 0.007 . 174 21 21 LYS HG2 H 1.298 0.004 . 175 21 21 LYS HG3 H 1.362 0.008 . 176 21 21 LYS HD2 H 1.683 0.007 . 177 21 21 LYS HD3 H 1.679 0.001 . 178 21 21 LYS CA C 57.058 0.000 . 179 21 21 LYS CB C 28.312 0.007 . 180 21 21 LYS CG C 24.983 0.000 . 181 21 21 LYS N N 114.305 0.000 . 182 22 22 LEU H H 6.960 0.004 . 183 22 22 LEU HA H 5.055 0.005 . 184 22 22 LEU HB2 H 0.737 0.008 . 185 22 22 LEU HB3 H 1.699 0.007 . 186 22 22 LEU HG H 0.741 0.009 . 187 22 22 LEU HD1 H 1.362 0.007 . 188 22 22 LEU HD2 H 0.158 0.006 . 189 22 22 LEU CA C 52.790 0.000 . 190 22 22 LEU CB C 45.517 0.007 . 191 22 22 LEU CG C 26.746 0.000 . 192 22 22 LEU CD1 C 24.687 0.000 . 193 22 22 LEU CD2 C 23.008 0.000 . 194 22 22 LEU N N 114.813 0.000 . 195 23 23 VAL H H 8.985 0.008 . 196 23 23 VAL HA H 4.280 0.003 . 197 23 23 VAL HB H 1.841 0.006 . 198 23 23 VAL HG1 H 0.840 0.004 . 199 23 23 VAL HG2 H 0.755 0.004 . 200 23 23 VAL CA C 59.793 0.000 . 201 23 23 VAL CB C 29.934 0.000 . 202 23 23 VAL CG1 C 20.910 0.000 . 203 23 23 VAL CG2 C 20.414 0.000 . 204 23 23 VAL N N 117.571 0.000 . 205 24 24 CYS H H 9.635 0.007 . 206 24 24 CYS HA H 4.538 0.004 . 207 24 24 CYS HB2 H 2.531 0.007 . 208 24 24 CYS HB3 H 3.137 0.005 . 209 24 24 CYS CA C 55.348 0.000 . 210 24 24 CYS CB C 37.958 0.012 . 211 24 24 CYS N N 126.022 0.000 . 212 25 25 SER H H 7.886 0.008 . 213 25 25 SER HA H 4.327 0.004 . 214 25 25 SER HB2 H 3.838 0.004 . 215 25 25 SER HB3 H 4.027 0.003 . 216 25 25 SER CA C 57.693 0.000 . 217 25 25 SER CB C 63.684 0.003 . 218 25 25 SER N N 123.741 0.000 . 219 26 26 ARG H H 7.854 0.009 . 220 26 26 ARG HA H 4.149 0.003 . 221 26 26 ARG HB2 H 1.675 0.006 . 222 26 26 ARG HB3 H 1.707 0.017 . 223 26 26 ARG HG2 H 1.371 0.003 . 224 26 26 ARG HG3 H 1.373 0.004 . 225 26 26 ARG CA C 57.999 0.000 . 226 26 26 ARG CB C 33.338 0.012 . 227 26 26 ARG CG C 27.336 0.000 . 228 27 27 LYS H H 8.916 0.001 . 229 27 27 LYS HA H 3.832 0.001 . 230 27 27 LYS HB2 H 1.837 0.002 . 231 27 27 LYS HB3 H 1.837 0.002 . 232 27 27 LYS HG2 H 1.606 0.001 . 233 27 27 LYS HG3 H 1.606 0.001 . 234 27 27 LYS CA C 58.869 0.000 . 235 27 27 LYS CB C 36.102 0.000 . 236 27 27 LYS N N 130.721 0.000 . 237 28 28 THR H H 7.355 0.005 . 238 28 28 THR HA H 3.903 0.003 . 239 28 28 THR HB H 2.625 0.009 . 240 28 28 THR HG2 H 0.648 0.009 . 241 28 28 THR CA C 60.964 0.000 . 242 28 28 THR CB C 69.740 0.000 . 243 28 28 THR CG2 C 21.722 0.000 . 244 29 29 ARG H H 7.989 0.005 . 245 29 29 ARG HA H 3.739 0.007 . 246 29 29 ARG HB2 H 1.232 0.011 . 247 29 29 ARG HB3 H 1.365 0.008 . 248 29 29 ARG HG2 H 1.983 0.007 . 249 29 29 ARG HG3 H 2.317 0.003 . 250 29 29 ARG HD2 H 3.157 0.009 . 251 29 29 ARG HD3 H 3.155 0.007 . 252 29 29 ARG HH11 H 7.268 0.001 . 253 29 29 ARG HH21 H 7.267 0.000 . 254 29 29 ARG CA C 57.514 0.000 . 255 29 29 ARG CB C 28.218 0.017 . 256 29 29 ARG CG C 26.279 0.076 . 257 29 29 ARG CD C 43.743 0.000 . 258 29 29 ARG N N 115.712 0.000 . 259 30 30 TRP H H 7.052 0.004 . 260 30 30 TRP HA H 5.616 0.007 . 261 30 30 TRP HB2 H 2.780 0.005 . 262 30 30 TRP HB3 H 3.144 0.006 . 263 30 30 TRP HD1 H 6.965 0.003 . 264 30 30 TRP HE1 H 10.267 0.003 . 265 30 30 TRP HE3 H 6.558 0.006 . 266 30 30 TRP HZ2 H 7.527 0.002 . 267 30 30 TRP HZ3 H 7.604 0.001 . 268 30 30 TRP HH2 H 7.216 0.003 . 269 30 30 TRP CA C 55.123 0.000 . 270 30 30 TRP CB C 31.410 0.021 . 271 30 30 TRP N N 112.383 0.000 . 272 31 31 CYS H H 8.675 0.003 . 273 31 31 CYS HA H 4.866 0.003 . 274 31 31 CYS HB2 H 2.438 0.006 . 275 31 31 CYS HB3 H 3.149 0.004 . 276 31 31 CYS CB C 39.700 0.000 . 277 31 31 CYS N N 119.681 0.000 . 278 32 32 LYS H H 9.334 0.007 . 279 32 32 LYS HA H 4.470 0.006 . 280 32 32 LYS HB2 H 1.861 0.002 . 281 32 32 LYS HB3 H 1.857 0.004 . 282 32 32 LYS HG2 H 1.389 0.010 . 283 32 32 LYS HG3 H 1.506 0.006 . 284 32 32 LYS CA C 54.193 0.000 . 285 32 32 LYS CB C 36.158 0.000 . 286 32 32 LYS CG C 23.674 0.000 . 287 32 32 LYS N N 123.811 0.000 . 288 33 33 TRP H H 7.622 0.005 . 289 33 33 TRP HA H 4.729 0.004 . 290 33 33 TRP HB2 H 2.971 0.003 . 291 33 33 TRP HB3 H 3.292 0.004 . 292 33 33 TRP HD1 H 7.310 0.001 . 293 33 33 TRP HE1 H 10.081 0.003 . 294 33 33 TRP HZ2 H 7.394 0.003 . 295 33 33 TRP HZ3 H 7.053 0.000 . 296 33 33 TRP HH2 H 7.167 0.001 . 297 33 33 TRP CB C 29.162 0.012 . 298 33 33 TRP N N 121.096 0.000 . 299 34 34 GLN H H 8.778 0.003 . 300 34 34 GLN HA H 4.177 0.003 . 301 34 34 GLN HB2 H 1.938 0.002 . 302 34 34 GLN HB3 H 1.938 0.002 . 303 34 34 GLN HG2 H 2.135 0.003 . 304 34 34 GLN HG3 H 2.196 0.006 . 305 34 34 GLN HE21 H 7.306 0.002 . 306 34 34 GLN HE22 H 6.743 0.000 . 307 34 34 GLN CA C 56.159 0.000 . 308 34 34 GLN CB C 30.246 0.000 . 309 34 34 GLN CG C 33.796 0.017 . 310 34 34 GLN N N 125.460 0.000 . 311 35 35 ILE H H 7.927 0.008 . 312 35 35 ILE HA H 3.942 0.004 . 313 35 35 ILE HB H 1.663 0.005 . 314 35 35 ILE HG12 H 1.084 0.010 . 315 35 35 ILE HG13 H 1.089 0.009 . 316 35 35 ILE HG2 H 0.831 0.006 . 317 35 35 ILE HD1 H 0.842 0.005 . 318 35 35 ILE CA C 60.855 0.000 . 319 35 35 ILE CB C 38.496 0.000 . 320 35 35 ILE CG1 C 27.358 0.000 . 321 35 35 ILE CG2 C 17.312 0.000 . 322 35 35 ILE CD1 C 13.002 0.000 . 323 35 35 ILE N N 122.343 0.000 . stop_ save_