data_30376 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CcoTx-I ; _BMRB_accession_number 30376 _BMRB_flat_file_name bmr30376.str _Entry_type original _Submission_date 2017-11-29 _Accession_date 2017-11-29 _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" 207 "13C chemical shifts" 85 "15N chemical shifts" 28 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 2018-02-02 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 4057.687 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; DCLGWFKSCDPKNDKCCKNY TCSRRDRWCKYDLX ; 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 ASP 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 no isotopic label CcoTx-1, 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 no isotopic label CcoTx-1, 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 . 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 water C 13 protons ppm 4.78 internal direct . . . 0.25144953 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 4.388 0.001 . 2 1 1 ASP HB2 H 2.828 0.002 . 3 1 1 ASP HB3 H 2.955 0.004 . 4 1 1 ASP CA C 52.948 0.000 . 5 1 1 ASP CB C 39.137 0.004 . 6 2 2 CYS H H 8.677 0.001 . 7 2 2 CYS HA H 4.910 0.004 . 8 2 2 CYS HB2 H 3.103 0.005 . 9 2 2 CYS HB3 H 3.250 0.006 . 10 2 2 CYS CA C 54.558 0.000 . 11 2 2 CYS CB C 43.211 0.033 . 12 3 3 LEU H H 8.454 0.002 . 13 3 3 LEU HA H 4.309 0.004 . 14 3 3 LEU HB2 H 1.334 0.006 . 15 3 3 LEU HB3 H 1.798 0.006 . 16 3 3 LEU HG H 1.550 0.007 . 17 3 3 LEU HD1 H 0.946 0.003 . 18 3 3 LEU HD2 H 0.818 0.002 . 19 3 3 LEU CA C 54.410 0.000 . 20 3 3 LEU CB C 44.080 0.012 . 21 3 3 LEU CG C 26.106 0.000 . 22 3 3 LEU CD1 C 26.179 0.000 . 23 3 3 LEU CD2 C 24.622 0.000 . 24 3 3 LEU N N 121.287 0.000 . 25 4 4 GLY H H 7.913 0.003 . 26 4 4 GLY HA2 H 3.595 0.005 . 27 4 4 GLY HA3 H 3.421 0.005 . 28 4 4 GLY CA C 42.310 0.005 . 29 4 4 GLY N N 109.127 0.000 . 30 5 5 TRP H H 7.705 0.001 . 31 5 5 TRP HA H 3.812 0.003 . 32 5 5 TRP HB2 H 2.932 0.002 . 33 5 5 TRP HB3 H 3.069 0.003 . 34 5 5 TRP HD1 H 7.217 0.002 . 35 5 5 TRP HE1 H 10.220 0.001 . 36 5 5 TRP HE3 H 7.384 0.002 . 37 5 5 TRP HZ2 H 7.090 0.006 . 38 5 5 TRP HZ3 H 6.401 0.002 . 39 5 5 TRP HH2 H 6.812 0.000 . 40 5 5 TRP CA C 59.414 0.000 . 41 5 5 TRP CB C 29.893 0.003 . 42 5 5 TRP N N 118.078 0.000 . 43 6 6 PHE H H 9.041 0.001 . 44 6 6 PHE HA H 3.585 0.005 . 45 6 6 PHE HB2 H 2.364 0.002 . 46 6 6 PHE HB3 H 2.745 0.006 . 47 6 6 PHE HD1 H 5.836 0.001 . 48 6 6 PHE HD2 H 5.836 0.001 . 49 6 6 PHE HE1 H 6.772 0.001 . 50 6 6 PHE HE2 H 6.772 0.001 . 51 6 6 PHE HZ H 6.515 0.003 . 52 6 6 PHE CA C 59.938 0.000 . 53 6 6 PHE CB C 36.602 0.002 . 54 6 6 PHE N N 119.093 0.000 . 55 7 7 LYS H H 7.878 0.001 . 56 7 7 LYS HA H 4.389 0.002 . 57 7 7 LYS HB2 H 1.750 0.004 . 58 7 7 LYS HB3 H 2.009 0.005 . 59 7 7 LYS HG2 H 1.222 0.005 . 60 7 7 LYS HG3 H 1.459 0.002 . 61 7 7 LYS HD2 H 1.636 0.001 . 62 7 7 LYS HD3 H 1.690 0.010 . 63 7 7 LYS HE2 H 2.982 0.006 . 64 7 7 LYS HE3 H 2.982 0.006 . 65 7 7 LYS HZ H 7.540 0.000 . 66 7 7 LYS CA C 54.517 0.000 . 67 7 7 LYS CB C 32.550 0.006 . 68 7 7 LYS CG C 24.469 0.033 . 69 7 7 LYS CD C 28.991 0.000 . 70 7 7 LYS N N 120.149 0.000 . 71 8 8 SER H H 8.482 0.006 . 72 8 8 SER HA H 4.904 0.007 . 73 8 8 SER HB2 H 3.923 0.001 . 74 8 8 SER HB3 H 3.967 0.002 . 75 8 8 SER CA C 59.417 0.000 . 76 8 8 SER CB C 63.511 0.001 . 77 8 8 SER N N 117.056 0.000 . 78 9 9 CYS H H 8.210 0.001 . 79 9 9 CYS HA H 4.854 0.007 . 80 9 9 CYS HB2 H 3.005 0.001 . 81 9 9 CYS HB3 H 3.060 0.006 . 82 9 9 CYS CA C 54.915 0.000 . 83 9 9 CYS CB C 46.522 0.008 . 84 9 9 CYS N N 120.329 0.000 . 85 10 10 ASP H H 8.960 0.002 . 86 10 10 ASP HA H 5.055 0.004 . 87 10 10 ASP HB2 H 2.580 0.001 . 88 10 10 ASP HB3 H 2.909 0.002 . 89 10 10 ASP CA C 49.134 0.000 . 90 10 10 ASP CB C 42.581 0.000 . 91 10 10 ASP N N 120.572 0.000 . 92 11 11 PRO HA H 3.877 0.003 . 93 11 11 PRO HB2 H 1.911 0.005 . 94 11 11 PRO HB3 H 2.147 0.003 . 95 11 11 PRO HG2 H 1.801 0.003 . 96 11 11 PRO HG3 H 2.019 0.008 . 97 11 11 PRO HD2 H 3.840 0.003 . 98 11 11 PRO HD3 H 3.910 0.005 . 99 11 11 PRO CA C 64.511 0.000 . 100 11 11 PRO CB C 32.194 0.002 . 101 11 11 PRO CG C 27.623 0.006 . 102 11 11 PRO CD C 50.718 0.006 . 103 12 12 LYS H H 7.987 0.006 . 104 12 12 LYS HA H 4.197 0.003 . 105 12 12 LYS HB2 H 1.775 0.005 . 106 12 12 LYS HB3 H 1.841 0.005 . 107 12 12 LYS HG2 H 1.583 0.001 . 108 12 12 LYS HG3 H 1.678 0.007 . 109 12 12 LYS HD2 H 1.415 0.003 . 110 12 12 LYS HD3 H 1.415 0.003 . 111 12 12 LYS HE2 H 2.892 0.000 . 112 12 12 LYS HE3 H 2.892 0.000 . 113 12 12 LYS HZ H 7.497 0.002 . 114 12 12 LYS CA C 56.745 0.000 . 115 12 12 LYS CB C 32.379 0.057 . 116 12 12 LYS CG C 25.214 0.000 . 117 12 12 LYS CD C 28.046 0.000 . 118 12 12 LYS CE C 41.887 0.000 . 119 12 12 LYS N N 123.559 0.000 . 120 13 13 ASN H H 7.558 0.002 . 121 13 13 ASN HA H 4.692 0.004 . 122 13 13 ASN HB2 H 2.512 0.004 . 123 13 13 ASN HB3 H 2.628 0.003 . 124 13 13 ASN HD21 H 6.665 0.003 . 125 13 13 ASN HD22 H 6.402 0.002 . 126 13 13 ASN CA C 52.339 0.000 . 127 13 13 ASN CB C 38.173 0.045 . 128 13 13 ASN N N 112.670 0.000 . 129 14 14 ASP H H 8.607 0.001 . 130 14 14 ASP HA H 4.231 0.002 . 131 14 14 ASP HB2 H 2.614 0.005 . 132 14 14 ASP HB3 H 3.097 0.013 . 133 14 14 ASP CA C 55.184 0.000 . 134 14 14 ASP CB C 40.343 0.009 . 135 14 14 ASP N N 122.674 0.000 . 136 15 15 LYS H H 8.091 0.001 . 137 15 15 LYS HA H 4.653 0.004 . 138 15 15 LYS HB2 H 1.615 0.002 . 139 15 15 LYS HB3 H 2.347 0.001 . 140 15 15 LYS HG2 H 1.381 0.003 . 141 15 15 LYS HG3 H 1.381 0.003 . 142 15 15 LYS HD2 H 1.482 0.001 . 143 15 15 LYS HD3 H 1.482 0.001 . 144 15 15 LYS HZ H 7.491 0.000 . 145 15 15 LYS CA C 54.614 0.000 . 146 15 15 LYS CB C 31.460 0.012 . 147 15 15 LYS CG C 24.525 0.000 . 148 15 15 LYS CD C 30.951 0.000 . 149 16 16 CYS H H 8.916 0.004 . 150 16 16 CYS HA H 5.080 0.002 . 151 16 16 CYS HB2 H 2.890 0.001 . 152 16 16 CYS HB3 H 2.890 0.001 . 153 16 16 CYS CA C 56.628 0.000 . 154 16 16 CYS CB C 38.876 0.000 . 155 16 16 CYS N N 120.738 0.000 . 156 17 17 CYS H H 9.265 0.001 . 157 17 17 CYS HA H 4.479 0.003 . 158 17 17 CYS HB2 H 2.463 0.002 . 159 17 17 CYS HB3 H 3.462 0.005 . 160 17 17 CYS CA C 54.363 0.000 . 161 17 17 CYS CB C 41.822 0.017 . 162 17 17 CYS N N 121.246 0.000 . 163 18 18 LYS H H 8.279 0.002 . 164 18 18 LYS HA H 4.111 0.001 . 165 18 18 LYS HB2 H 1.703 0.003 . 166 18 18 LYS HB3 H 1.841 0.003 . 167 18 18 LYS HG3 H 1.165 0.000 . 168 18 18 LYS HD2 H 1.450 0.004 . 169 18 18 LYS HD3 H 1.450 0.004 . 170 18 18 LYS HE2 H 3.102 0.006 . 171 18 18 LYS HE3 H 3.102 0.006 . 172 18 18 LYS HZ H 7.167 0.002 . 173 18 18 LYS CA C 58.620 0.000 . 174 18 18 LYS CB C 32.325 0.020 . 175 18 18 LYS CD C 26.948 0.000 . 176 18 18 LYS N N 119.963 0.000 . 177 19 19 ASN H H 8.650 0.003 . 178 19 19 ASN HA H 4.089 0.014 . 179 19 19 ASN HB2 H 2.612 0.007 . 180 19 19 ASN HB3 H 3.259 0.002 . 181 19 19 ASN HD21 H 7.443 0.000 . 182 19 19 ASN HD22 H 6.906 0.000 . 183 19 19 ASN CA C 57.813 0.000 . 184 19 19 ASN CB C 37.059 0.018 . 185 19 19 ASN N N 115.270 0.000 . 186 20 20 TYR H H 8.539 0.003 . 187 20 20 TYR HA H 5.130 0.003 . 188 20 20 TYR HB2 H 2.503 0.005 . 189 20 20 TYR HB3 H 3.317 0.005 . 190 20 20 TYR HD1 H 6.669 0.003 . 191 20 20 TYR HD2 H 6.669 0.003 . 192 20 20 TYR HE1 H 6.405 0.000 . 193 20 20 TYR HE2 H 6.405 0.000 . 194 20 20 TYR CB C 40.984 0.013 . 195 20 20 TYR N N 117.112 0.000 . 196 21 21 THR H H 8.974 0.002 . 197 21 21 THR HA H 4.604 0.002 . 198 21 21 THR HB H 3.908 0.003 . 199 21 21 THR HG2 H 1.111 0.002 . 200 21 21 THR CA C 60.674 0.000 . 201 21 21 THR CB C 71.825 0.000 . 202 21 21 THR CG2 C 20.794 0.000 . 203 21 21 THR N N 114.244 0.000 . 204 22 22 CYS H H 9.285 0.003 . 205 22 22 CYS HA H 4.575 0.004 . 206 22 22 CYS HB2 H 2.633 0.002 . 207 22 22 CYS HB3 H 3.071 0.004 . 208 22 22 CYS CA C 55.897 0.000 . 209 22 22 CYS CB C 38.828 0.017 . 210 22 22 CYS N N 127.034 0.000 . 211 23 23 SER H H 8.001 0.002 . 212 23 23 SER HA H 4.355 0.002 . 213 23 23 SER HB2 H 3.696 0.005 . 214 23 23 SER HB3 H 3.986 0.002 . 215 23 23 SER CA C 57.587 0.000 . 216 23 23 SER CB C 63.586 0.063 . 217 23 23 SER N N 114.610 0.000 . 218 24 24 ARG H H 8.879 0.001 . 219 24 24 ARG HA H 3.809 0.002 . 220 24 24 ARG HB2 H 1.736 0.003 . 221 24 24 ARG HB3 H 1.816 0.006 . 222 24 24 ARG HG2 H 1.609 0.005 . 223 24 24 ARG HG3 H 1.609 0.005 . 224 24 24 ARG HD2 H 3.196 0.003 . 225 24 24 ARG HD3 H 3.196 0.003 . 226 24 24 ARG HE H 7.233 0.001 . 227 24 24 ARG CA C 58.111 0.000 . 228 24 24 ARG CB C 29.815 0.020 . 229 24 24 ARG CG C 28.249 0.000 . 230 24 24 ARG CD C 43.277 0.000 . 231 24 24 ARG N N 128.971 0.000 . 232 25 25 ARG H H 7.876 0.004 . 233 25 25 ARG HA H 4.100 0.002 . 234 25 25 ARG HB2 H 1.497 0.005 . 235 25 25 ARG HB3 H 1.676 0.002 . 236 25 25 ARG HG2 H 1.601 0.002 . 237 25 25 ARG HG3 H 1.734 0.000 . 238 25 25 ARG CA C 58.603 0.000 . 239 25 25 ARG CB C 30.940 0.026 . 240 25 25 ARG CG C 28.161 0.006 . 241 25 25 ARG N N 116.072 0.000 . 242 26 26 ASP H H 7.394 0.004 . 243 26 26 ASP HA H 4.288 0.002 . 244 26 26 ASP HB2 H 1.022 0.004 . 245 26 26 ASP HB3 H 1.250 0.003 . 246 26 26 ASP CA C 54.227 0.000 . 247 26 26 ASP CB C 39.270 0.027 . 248 26 26 ASP N N 114.001 0.000 . 249 27 27 ARG H H 8.190 0.003 . 250 27 27 ARG HA H 3.781 0.005 . 251 27 27 ARG HB2 H 1.999 0.005 . 252 27 27 ARG HB3 H 2.345 0.002 . 253 27 27 ARG HG2 H 1.286 0.006 . 254 27 27 ARG HG3 H 1.410 0.006 . 255 27 27 ARG HD2 H 3.195 0.009 . 256 27 27 ARG HD3 H 3.195 0.009 . 257 27 27 ARG HE H 7.285 0.001 . 258 27 27 ARG CB C 26.275 0.013 . 259 27 27 ARG CG C 28.074 0.017 . 260 27 27 ARG CD C 43.252 0.000 . 261 28 28 TRP H H 6.858 0.012 . 262 28 28 TRP HA H 5.592 0.002 . 263 28 28 TRP HB2 H 2.599 0.006 . 264 28 28 TRP HB3 H 3.132 0.008 . 265 28 28 TRP HD1 H 6.866 0.003 . 266 28 28 TRP HE1 H 10.219 0.001 . 267 28 28 TRP HZ2 H 7.456 0.008 . 268 28 28 TRP HZ3 H 6.787 0.000 . 269 28 28 TRP HH2 H 7.052 0.000 . 270 28 28 TRP CA C 57.180 0.000 . 271 28 28 TRP CB C 31.196 0.002 . 272 28 28 TRP N N 111.750 0.000 . 273 29 29 CYS H H 8.464 0.003 . 274 29 29 CYS HA H 4.925 0.006 . 275 29 29 CYS HB2 H 2.548 0.011 . 276 29 29 CYS HB3 H 3.329 0.002 . 277 29 29 CYS CA C 55.289 0.000 . 278 29 29 CYS CB C 39.127 0.050 . 279 29 29 CYS N N 118.719 0.000 . 280 30 30 LYS H H 9.341 0.002 . 281 30 30 LYS HA H 4.849 0.002 . 282 30 30 LYS HB2 H 1.904 0.001 . 283 30 30 LYS HB3 H 1.986 0.002 . 284 30 30 LYS HG2 H 1.581 0.015 . 285 30 30 LYS HG3 H 1.581 0.015 . 286 30 30 LYS HD2 H 1.744 0.003 . 287 30 30 LYS HD3 H 1.744 0.003 . 288 30 30 LYS CA C 53.777 0.000 . 289 30 30 LYS CB C 35.646 0.022 . 290 30 30 LYS CG C 24.709 0.000 . 291 30 30 LYS CD C 29.614 0.000 . 292 30 30 LYS N N 126.255 0.000 . 293 31 31 TYR H H 7.649 0.001 . 294 31 31 TYR HA H 3.950 0.002 . 295 31 31 TYR HB2 H 2.224 0.002 . 296 31 31 TYR HB3 H 2.649 0.002 . 297 31 31 TYR HD1 H 6.507 0.001 . 298 31 31 TYR HD2 H 6.507 0.001 . 299 31 31 TYR HE1 H 6.450 0.001 . 300 31 31 TYR HE2 H 6.450 0.001 . 301 31 31 TYR CA C 57.939 0.000 . 302 31 31 TYR CB C 38.474 0.004 . 303 31 31 TYR N N 112.606 0.000 . 304 32 32 ASP H H 8.437 0.003 . 305 32 32 ASP HA H 4.453 0.003 . 306 32 32 ASP HB2 H 2.428 0.002 . 307 32 32 ASP HB3 H 2.553 0.003 . 308 32 32 ASP CA C 53.445 0.000 . 309 32 32 ASP CB C 38.457 0.010 . 310 32 32 ASP N N 125.757 0.000 . 311 33 33 LEU H H 6.536 0.013 . 312 33 33 LEU HA H 4.137 0.002 . 313 33 33 LEU HB2 H 1.266 0.015 . 314 33 33 LEU HB3 H 1.480 0.002 . 315 33 33 LEU HD1 H 0.816 0.004 . 316 33 33 LEU HD2 H 0.743 0.001 . 317 33 33 LEU CB C 41.918 0.009 . 318 33 33 LEU CD1 C 23.210 0.000 . 319 33 33 LEU CD2 C 23.155 0.000 . 320 33 33 LEU N N 121.203 0.000 . stop_ save_