data_30377 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structures for CcoTx-II ; _BMRB_accession_number 30377 _BMRB_flat_file_name bmr30377.str _Entry_type original _Submission_date 2017-12-07 _Accession_date 2017-12-07 _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" 212 "13C chemical shifts" 87 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-08 update BMRB 'update entry citation' 2018-04-27 original author 'original release' stop_ _Original_release_date 2018-01-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gating modifier toxins isolated from spider venom: Modulation of voltage-gated sodium channels and the role of lipid membranes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29703751 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Agwa Akello . . 2 Peigneur Steve . . 3 Chow ChunYuen . . 4 Lawrence Nicole . . 5 Craik David . . 6 Tytgat Jan . . 7 King Glenn . . 8 Henriques Sonia . . 9 Schroeder Christina . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 293 _Journal_issue 23 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9041 _Page_last 9052 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Beta-theraphotoxin-Cm1a _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 4105.773 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; DCLGWFKSCDPKNDKCCKNY TCSRRDRWCKYYLX ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 LEU 4 GLY 5 TRP 6 PHE 7 LYS 8 SER 9 CYS 10 ASP 11 PRO 12 LYS 13 ASN 14 ASP 15 LYS 16 CYS 17 CYS 18 LYS 19 ASN 20 TYR 21 THR 22 CYS 23 SER 24 ARG 25 ARG 26 ASP 27 ARG 28 TRP 29 CYS 30 LYS 31 TYR 32 TYR 33 LEU 34 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 'Straighthorned baboon tarantula' 316287 Eukaryota Metazoa Ceratogyrus marshalli 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 '0.1 mg/mL CcoTx-II, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.1 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.1 mg/mL CcoTx-II, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_4 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 6 . pH pressure 1 . Pa 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 water H 1 protons ppm 4.78 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 1 1 ASP HA H 4.358 0.003 . 2 1 1 ASP HB2 H 2.753 0.004 . 3 1 1 ASP HB3 H 2.890 0.004 . 4 1 1 ASP CA C 53.289 0.000 . 5 1 1 ASP CB C 39.782 0.012 . 6 2 2 CYS H H 8.717 0.002 . 7 2 2 CYS HA H 4.936 0.004 . 8 2 2 CYS HB2 H 3.152 0.005 . 9 2 2 CYS HB3 H 3.244 0.004 . 10 2 2 CYS CA C 55.379 0.000 . 11 2 2 CYS CB C 43.299 0.000 . 12 2 2 CYS N N 116.584 0.000 . 13 3 3 LEU H H 8.524 0.002 . 14 3 3 LEU HA H 4.342 0.001 . 15 3 3 LEU HB2 H 1.356 0.005 . 16 3 3 LEU HB3 H 1.815 0.002 . 17 3 3 LEU HG H 1.566 0.004 . 18 3 3 LEU HD1 H 0.962 0.002 . 19 3 3 LEU HD2 H 0.830 0.003 . 20 3 3 LEU CA C 54.440 0.000 . 21 3 3 LEU CB C 44.145 0.011 . 22 3 3 LEU CG C 26.095 0.000 . 23 3 3 LEU CD1 C 26.246 0.000 . 24 3 3 LEU CD2 C 22.280 0.000 . 25 3 3 LEU N N 121.431 0.000 . 26 4 4 GLY H H 7.960 0.004 . 27 4 4 GLY HA2 H 3.704 0.002 . 28 4 4 GLY HA3 H 3.477 0.009 . 29 4 4 GLY CA C 42.593 0.020 . 30 4 4 GLY N N 109.118 0.000 . 31 5 5 TRP H H 7.636 0.004 . 32 5 5 TRP HA H 3.713 0.003 . 33 5 5 TRP HB2 H 2.861 0.003 . 34 5 5 TRP HB3 H 3.054 0.004 . 35 5 5 TRP HD1 H 7.224 0.003 . 36 5 5 TRP HE1 H 10.201 0.003 . 37 5 5 TRP HE3 H 8.100 0.000 . 38 5 5 TRP HZ2 H 7.467 0.001 . 39 5 5 TRP HZ3 H 6.475 0.005 . 40 5 5 TRP HH2 H 7.084 0.004 . 41 5 5 TRP CA C 58.058 0.000 . 42 5 5 TRP CB C 29.676 0.000 . 43 5 5 TRP N N 117.767 0.000 . 44 5 5 TRP NE1 N 129.600 0.000 . 45 6 6 PHE H H 9.022 0.003 . 46 6 6 PHE HA H 3.554 0.002 . 47 6 6 PHE HB2 H 2.163 0.004 . 48 6 6 PHE HB3 H 2.717 0.004 . 49 6 6 PHE HD1 H 5.796 0.003 . 50 6 6 PHE HD2 H 5.796 0.003 . 51 6 6 PHE HE1 H 6.764 0.002 . 52 6 6 PHE HE2 H 6.764 0.002 . 53 6 6 PHE HZ H 6.483 0.001 . 54 6 6 PHE CA C 59.863 0.000 . 55 6 6 PHE CB C 36.901 0.028 . 56 6 6 PHE N N 120.188 0.000 . 57 7 7 LYS H H 7.852 0.003 . 58 7 7 LYS HA H 4.379 0.002 . 59 7 7 LYS HB2 H 1.744 0.005 . 60 7 7 LYS HB3 H 2.026 0.004 . 61 7 7 LYS HG2 H 1.215 0.003 . 62 7 7 LYS HG3 H 1.467 0.004 . 63 7 7 LYS HD2 H 1.640 0.002 . 64 7 7 LYS HD3 H 1.640 0.002 . 65 7 7 LYS HE2 H 2.986 0.004 . 66 7 7 LYS HE3 H 2.983 0.001 . 67 7 7 LYS HZ H 7.540 0.001 . 68 7 7 LYS CA C 54.496 0.000 . 69 7 7 LYS CB C 32.544 0.031 . 70 7 7 LYS CG C 24.524 0.005 . 71 7 7 LYS CD C 28.290 0.000 . 72 7 7 LYS CE C 42.101 0.000 . 73 7 7 LYS N N 119.861 0.000 . 74 8 8 SER H H 8.445 0.002 . 75 8 8 SER HA H 4.894 0.004 . 76 8 8 SER HB2 H 3.902 0.006 . 77 8 8 SER HB3 H 3.955 0.003 . 78 8 8 SER CA C 59.259 0.000 . 79 8 8 SER CB C 63.554 0.000 . 80 8 8 SER N N 116.924 0.000 . 81 9 9 CYS H H 8.205 0.004 . 82 9 9 CYS HA H 4.825 0.005 . 83 9 9 CYS HB2 H 2.986 0.004 . 84 9 9 CYS HB3 H 3.063 0.004 . 85 9 9 CYS CA C 53.693 0.000 . 86 9 9 CYS CB C 46.398 0.025 . 87 9 9 CYS N N 119.541 0.000 . 88 10 10 ASP H H 8.992 0.002 . 89 10 10 ASP HA H 5.039 0.003 . 90 10 10 ASP HB2 H 2.525 0.005 . 91 10 10 ASP HB3 H 2.884 0.004 . 92 10 10 ASP CA C 49.152 0.000 . 93 10 10 ASP CB C 42.968 0.011 . 94 10 10 ASP N N 120.836 0.000 . 95 11 11 PRO HA H 3.883 0.003 . 96 11 11 PRO HB2 H 1.905 0.002 . 97 11 11 PRO HB3 H 2.125 0.004 . 98 11 11 PRO HG2 H 1.819 0.002 . 99 11 11 PRO HG3 H 2.012 0.006 . 100 11 11 PRO HD2 H 3.834 0.003 . 101 11 11 PRO HD3 H 3.920 0.005 . 102 11 11 PRO CA C 64.467 0.000 . 103 11 11 PRO CB C 32.266 0.013 . 104 11 11 PRO CG C 27.634 0.014 . 105 11 11 PRO CD C 50.674 0.022 . 106 12 12 LYS H H 8.097 0.004 . 107 12 12 LYS HA H 4.194 0.004 . 108 12 12 LYS HB2 H 1.800 0.002 . 109 12 12 LYS HB3 H 1.800 0.002 . 110 12 12 LYS HG2 H 1.417 0.004 . 111 12 12 LYS HG3 H 1.676 0.001 . 112 12 12 LYS HE2 H 2.986 0.000 . 113 12 12 LYS HE3 H 2.986 0.000 . 114 12 12 LYS HZ H 7.507 0.001 . 115 12 12 LYS CA C 56.818 0.000 . 116 12 12 LYS CB C 32.424 0.000 . 117 12 12 LYS CG C 24.476 0.000 . 118 12 12 LYS N N 124.122 0.000 . 119 13 13 ASN H H 7.576 0.004 . 120 13 13 ASN HA H 4.678 0.003 . 121 13 13 ASN HB2 H 2.505 0.002 . 122 13 13 ASN HB3 H 2.612 0.003 . 123 13 13 ASN HD21 H 6.782 0.002 . 124 13 13 ASN HD22 H 6.477 0.001 . 125 13 13 ASN CA C 52.289 0.061 . 126 13 13 ASN CB C 38.261 0.006 . 127 13 13 ASN N N 119.495 0.000 . 128 14 14 ASP H H 8.540 0.002 . 129 14 14 ASP HA H 4.173 0.001 . 130 14 14 ASP HB2 H 2.501 0.003 . 131 14 14 ASP HB3 H 3.039 0.002 . 132 14 14 ASP CA C 55.651 0.000 . 133 14 14 ASP CB C 41.242 0.000 . 134 14 14 ASP N N 123.357 0.000 . 135 15 15 LYS H H 8.012 0.003 . 136 15 15 LYS HA H 4.662 0.004 . 137 15 15 LYS HB2 H 1.613 0.002 . 138 15 15 LYS HB3 H 2.356 0.003 . 139 15 15 LYS HG2 H 1.390 0.003 . 140 15 15 LYS HG3 H 1.487 0.002 . 141 15 15 LYS HE2 H 2.887 0.000 . 142 15 15 LYS HE3 H 2.887 0.000 . 143 15 15 LYS HZ H 7.487 0.001 . 144 15 15 LYS CA C 54.380 0.000 . 145 15 15 LYS CB C 31.430 0.005 . 146 15 15 LYS CG C 24.502 0.002 . 147 15 15 LYS N N 127.714 0.000 . 148 16 16 CYS H H 9.216 0.003 . 149 16 16 CYS HA H 5.088 0.002 . 150 16 16 CYS HB2 H 2.939 0.003 . 151 16 16 CYS HB3 H 3.245 0.004 . 152 16 16 CYS CA C 56.825 0.000 . 153 16 16 CYS CB C 43.003 0.007 . 154 16 16 CYS N N 121.445 0.000 . 155 17 17 CYS H H 9.415 0.001 . 156 17 17 CYS HA H 4.510 0.005 . 157 17 17 CYS HB2 H 2.544 0.002 . 158 17 17 CYS HB3 H 3.500 0.004 . 159 17 17 CYS CA C 54.429 0.000 . 160 17 17 CYS CB C 41.847 0.008 . 161 17 17 CYS N N 121.345 0.000 . 162 18 18 LYS H H 8.245 0.001 . 163 18 18 LYS HA H 4.096 0.004 . 164 18 18 LYS HB2 H 1.827 0.003 . 165 18 18 LYS HB3 H 1.827 0.003 . 166 18 18 LYS HG2 H 1.424 0.005 . 167 18 18 LYS HG3 H 1.689 0.004 . 168 18 18 LYS HD2 H 1.541 0.001 . 169 18 18 LYS HD3 H 1.541 0.001 . 170 18 18 LYS CA C 57.875 0.000 . 171 18 18 LYS CB C 32.335 0.000 . 172 18 18 LYS CG C 25.247 0.021 . 173 18 18 LYS CD C 26.995 0.000 . 174 18 18 LYS N N 119.522 0.000 . 175 19 19 ASN H H 8.519 0.004 . 176 19 19 ASN HA H 3.915 0.002 . 177 19 19 ASN HB2 H 2.577 0.003 . 178 19 19 ASN HB3 H 3.140 0.002 . 179 19 19 ASN HD21 H 7.325 0.000 . 180 19 19 ASN HD22 H 6.800 0.000 . 181 19 19 ASN CA C 55.997 0.000 . 182 19 19 ASN CB C 36.927 0.012 . 183 19 19 ASN N N 115.325 0.000 . 184 20 20 TYR H H 8.638 0.002 . 185 20 20 TYR HA H 5.280 0.003 . 186 20 20 TYR HB2 H 2.652 0.005 . 187 20 20 TYR HB3 H 3.242 0.004 . 188 20 20 TYR HD1 H 6.719 0.002 . 189 20 20 TYR HD2 H 6.719 0.002 . 190 20 20 TYR HE1 H 6.479 0.003 . 191 20 20 TYR HE2 H 6.479 0.003 . 192 20 20 TYR CA C 56.164 0.000 . 193 20 20 TYR CB C 41.371 0.024 . 194 20 20 TYR N N 117.346 0.000 . 195 21 21 THR H H 9.095 0.002 . 196 21 21 THR HA H 4.653 0.003 . 197 21 21 THR HB H 3.808 0.002 . 198 21 21 THR HG2 H 0.991 0.002 . 199 21 21 THR CA C 60.216 0.000 . 200 21 21 THR CB C 71.439 0.000 . 201 21 21 THR CG2 C 20.470 0.000 . 202 21 21 THR N N 113.404 0.000 . 203 22 22 CYS H H 9.611 0.005 . 204 22 22 CYS HA H 4.549 0.003 . 205 22 22 CYS HB2 H 2.622 0.002 . 206 22 22 CYS HB3 H 3.087 0.004 . 207 22 22 CYS CA C 56.172 0.000 . 208 22 22 CYS CB C 38.624 0.015 . 209 22 22 CYS N N 127.254 0.000 . 210 23 23 SER H H 7.930 0.003 . 211 23 23 SER HA H 4.342 0.002 . 212 23 23 SER HB2 H 3.708 0.003 . 213 23 23 SER HB3 H 3.953 0.001 . 214 23 23 SER CA C 57.638 0.000 . 215 23 23 SER CB C 63.707 0.003 . 216 23 23 SER N N 116.032 0.000 . 217 24 24 ARG H H 8.872 0.001 . 218 24 24 ARG HA H 3.790 0.002 . 219 24 24 ARG HB2 H 1.725 0.003 . 220 24 24 ARG HB3 H 1.815 0.003 . 221 24 24 ARG HG2 H 1.617 0.003 . 222 24 24 ARG HG3 H 1.617 0.003 . 223 24 24 ARG HD2 H 3.192 0.003 . 224 24 24 ARG HD3 H 3.192 0.003 . 225 24 24 ARG HE H 7.231 0.010 . 226 24 24 ARG CA C 59.468 0.000 . 227 24 24 ARG CB C 29.815 0.035 . 228 24 24 ARG CG C 28.327 0.000 . 229 24 24 ARG CD C 43.273 0.000 . 230 24 24 ARG N N 129.131 0.000 . 231 25 25 ARG H H 7.891 0.004 . 232 25 25 ARG HA H 4.095 0.003 . 233 25 25 ARG HB2 H 1.503 0.005 . 234 25 25 ARG HB3 H 1.675 0.000 . 235 25 25 ARG HG2 H 1.440 0.004 . 236 25 25 ARG HG3 H 1.570 0.001 . 237 25 25 ARG HD2 H 3.102 0.005 . 238 25 25 ARG HD3 H 3.102 0.005 . 239 25 25 ARG HE H 7.202 0.001 . 240 25 25 ARG CA C 58.702 0.000 . 241 25 25 ARG CB C 31.109 0.019 . 242 25 25 ARG CG C 26.956 0.004 . 243 25 25 ARG N N 119.854 0.000 . 244 26 26 ASP H H 7.288 0.002 . 245 26 26 ASP HA H 4.267 0.002 . 246 26 26 ASP HB2 H 1.078 0.004 . 247 26 26 ASP HB3 H 1.197 0.003 . 248 26 26 ASP CA C 54.694 0.000 . 249 26 26 ASP CB C 40.572 0.022 . 250 26 26 ASP N N 124.809 0.000 . 251 27 27 ARG H H 8.167 0.002 . 252 27 27 ARG HA H 3.748 0.003 . 253 27 27 ARG HB2 H 2.007 0.002 . 254 27 27 ARG HB3 H 2.341 0.004 . 255 27 27 ARG HG2 H 1.275 0.002 . 256 27 27 ARG HG3 H 1.394 0.001 . 257 27 27 ARG HD2 H 3.266 0.002 . 258 27 27 ARG HD3 H 3.266 0.002 . 259 27 27 ARG HE H 7.274 0.002 . 260 27 27 ARG CA C 57.252 0.000 . 261 27 27 ARG CB C 26.181 0.006 . 262 27 27 ARG CG C 28.120 0.037 . 263 27 27 ARG CD C 43.670 0.000 . 264 27 27 ARG N N 112.987 0.000 . 265 28 28 TRP H H 6.796 0.005 . 266 28 28 TRP HA H 5.558 0.002 . 267 28 28 TRP HB2 H 2.553 0.001 . 268 28 28 TRP HB3 H 3.083 0.005 . 269 28 28 TRP HD1 H 6.829 0.003 . 270 28 28 TRP HE1 H 10.115 0.003 . 271 28 28 TRP HE3 H 7.403 0.004 . 272 28 28 TRP HZ2 H 7.441 0.003 . 273 28 28 TRP HZ3 H 7.084 0.004 . 274 28 28 TRP HH2 H 7.201 0.004 . 275 28 28 TRP CA C 55.722 0.000 . 276 28 28 TRP CB C 31.293 0.010 . 277 28 28 TRP N N 111.453 0.000 . 278 28 28 TRP NE1 N 129.140 0.000 . 279 29 29 CYS H H 8.415 0.001 . 280 29 29 CYS HA H 4.934 0.005 . 281 29 29 CYS HB2 H 2.591 0.005 . 282 29 29 CYS HB3 H 3.310 0.002 . 283 29 29 CYS CA C 54.514 0.000 . 284 29 29 CYS CB C 39.114 0.021 . 285 29 29 CYS N N 118.651 0.000 . 286 30 30 LYS H H 9.398 0.004 . 287 30 30 LYS HA H 4.978 0.010 . 288 30 30 LYS HB2 H 1.917 0.005 . 289 30 30 LYS HB3 H 1.995 0.004 . 290 30 30 LYS HG2 H 1.535 0.003 . 291 30 30 LYS HG3 H 1.535 0.003 . 292 30 30 LYS HD2 H 1.727 0.004 . 293 30 30 LYS HD3 H 1.727 0.004 . 294 30 30 LYS CA C 54.967 0.000 . 295 30 30 LYS CB C 36.037 0.004 . 296 30 30 LYS CG C 24.914 0.000 . 297 30 30 LYS CD C 28.151 0.000 . 298 30 30 LYS N N 125.954 0.000 . 299 31 31 TYR H H 8.098 0.004 . 300 31 31 TYR HA H 4.219 0.005 . 301 31 31 TYR HB2 H 2.518 0.003 . 302 31 31 TYR HB3 H 2.772 0.005 . 303 31 31 TYR HD1 H 6.662 0.003 . 304 31 31 TYR HD2 H 6.662 0.003 . 305 31 31 TYR HE1 H 6.558 0.002 . 306 31 31 TYR HE2 H 6.558 0.002 . 307 31 31 TYR CA C 58.878 0.000 . 308 31 31 TYR CB C 38.598 0.009 . 309 31 31 TYR N N 114.973 0.000 . 310 32 32 TYR H H 8.263 0.003 . 311 32 32 TYR HA H 4.287 0.001 . 312 32 32 TYR HB2 H 2.544 0.003 . 313 32 32 TYR HB3 H 2.801 0.004 . 314 32 32 TYR HD1 H 6.857 0.003 . 315 32 32 TYR HD2 H 6.857 0.003 . 316 32 32 TYR HE1 H 6.709 0.005 . 317 32 32 TYR HE2 H 6.709 0.005 . 318 32 32 TYR CB C 38.704 0.000 . 319 32 32 TYR N N 127.227 0.000 . 320 33 33 LEU H H 6.900 0.004 . 321 33 33 LEU HA H 4.000 0.003 . 322 33 33 LEU HB2 H 1.368 0.003 . 323 33 33 LEU HB3 H 1.200 0.002 . 324 33 33 LEU HG H 0.937 0.003 . 325 33 33 LEU HD1 H 0.766 0.003 . 326 33 33 LEU HD2 H 0.658 0.003 . 327 33 33 LEU CA C 54.266 0.000 . 328 33 33 LEU CB C 42.357 0.020 . 329 33 33 LEU CG C 26.501 0.000 . 330 33 33 LEU CD1 C 24.762 0.000 . 331 33 33 LEU CD2 C 23.297 0.000 . 332 33 33 LEU N N 124.434 0.000 . stop_ save_