data_30164 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the Nav1.7 selective spider venom-derived peptide Pn3a ; _BMRB_accession_number 30164 _BMRB_flat_file_name bmr30164.str _Entry_type original _Submission_date 2016-08-30 _Accession_date 2016-08-30 _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 Rosengren K. J. . 2 Armstrong D. A. . 3 Vetter I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 79 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-31 original BMRB . stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Analgesia from inhibition of NaV1.7 by novel spider venom-derived peptide Pn3a requires synergy with opioids ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Deuis J. D. . 2 Dekan Z. . . 3 Wingerd J. S. . 4 Smith J. J. . 5 Munasinghe N. R. . 6 Bhola R. F. . 7 Imlach W. L. . 8 Herzig V. . . 9 Armstrong D. A. . 10 Rosengren K. J . 11 Bosmans F. . . 12 Waxman S. G. . 13 Dib-Hajj S. D. . 14 Escoubas P. . . 15 Minett M. S. . 16 Christie M. J. . 17 King G. F. . 18 Alewood P. F. . 19 Lewis R. J . 20 Wood J. N . 21 Vetter I. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Mu-theraphotoxin-Pn3a _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 4285.990 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; DCRYMFGDCEKDEDCCKHLG CKRKMKYCAWDFTFT ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 ARG 4 TYR 5 MET 6 PHE 7 GLY 8 ASP 9 CYS 10 GLU 11 LYS 12 ASP 13 GLU 14 ASP 15 CYS 16 CYS 17 LYS 18 HIS 19 LEU 20 GLY 21 CYS 22 LYS 23 ARG 24 LYS 25 MET 26 LYS 27 TYR 28 CYS 29 ALA 30 TRP 31 ASP 32 PHE 33 THR 34 PHE 35 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 tarantulas 6895 Eukaryota Metazoa . . 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 '2 mg/mL mu-theraphotoxin-Pn3a, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2 mg/mL mu-theraphotoxin-Pn3a, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 2.1 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 'equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _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 . . temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '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 4.319 0.000 . 2 1 1 ASP HB2 H 2.946 0.000 . 3 1 1 ASP HB3 H 2.751 0.000 . 4 1 1 ASP CA C 52.997 0.000 . 5 1 1 ASP CB C 40.789 0.000 . 6 2 2 CYS H H 8.632 0.000 . 7 2 2 CYS HA H 4.610 0.002 . 8 2 2 CYS HB2 H 3.030 0.006 . 9 2 2 CYS HB3 H 2.696 0.005 . 10 2 2 CYS CA C 54.571 0.000 . 11 2 2 CYS CB C 41.488 0.000 . 12 2 2 CYS N N 117.848 0.000 . 13 3 3 ARG H H 8.844 0.005 . 14 3 3 ARG HA H 4.451 0.002 . 15 3 3 ARG HB2 H 1.959 0.005 . 16 3 3 ARG HB3 H 1.959 0.005 . 17 3 3 ARG HG2 H 1.811 0.003 . 18 3 3 ARG HG3 H 1.755 0.000 . 19 3 3 ARG HD2 H 3.273 0.000 . 20 3 3 ARG HD3 H 3.273 0.000 . 21 3 3 ARG HE H 7.235 0.000 . 22 3 3 ARG CA C 56.155 0.000 . 23 3 3 ARG CB C 32.014 0.009 . 24 3 3 ARG CG C 28.008 0.000 . 25 3 3 ARG N N 120.762 0.000 . 26 4 4 TYR H H 8.193 0.005 . 27 4 4 TYR HA H 4.259 0.000 . 28 4 4 TYR HB2 H 3.300 0.000 . 29 4 4 TYR HB3 H 2.785 0.000 . 30 4 4 TYR HD1 H 7.145 0.000 . 31 4 4 TYR HD2 H 7.145 0.000 . 32 4 4 TYR HE1 H 6.893 0.006 . 33 4 4 TYR HE2 H 6.893 0.006 . 34 4 4 TYR CA C 56.672 0.000 . 35 4 4 TYR CB C 38.460 0.000 . 36 4 4 TYR N N 120.274 0.000 . 37 5 5 MET H H 7.693 0.004 . 38 5 5 MET HA H 3.522 0.001 . 39 5 5 MET HB2 H 1.654 0.002 . 40 5 5 MET HB3 H 1.565 0.000 . 41 5 5 MET HG2 H 1.875 0.003 . 42 5 5 MET HG3 H 1.724 0.006 . 43 5 5 MET HE H 1.828 0.000 . 44 5 5 MET CA C 57.480 0.000 . 45 5 5 MET CB C 31.945 0.000 . 46 5 5 MET CG C 31.035 0.000 . 47 5 5 MET N N 119.249 0.000 . 48 6 6 PHE H H 8.985 0.003 . 49 6 6 PHE HA H 3.761 0.005 . 50 6 6 PHE HB2 H 3.462 0.000 . 51 6 6 PHE HB3 H 3.146 0.000 . 52 6 6 PHE HD1 H 6.670 0.003 . 53 6 6 PHE HD2 H 6.670 0.003 . 54 6 6 PHE HE1 H 7.293 0.002 . 55 6 6 PHE HE2 H 7.293 0.002 . 56 6 6 PHE CA C 60.682 0.000 . 57 6 6 PHE CB C 35.953 0.000 . 58 6 6 PHE N N 120.686 0.000 . 59 7 7 GLY H H 8.979 0.003 . 60 7 7 GLY HA2 H 3.507 0.003 . 61 7 7 GLY HA3 H 4.242 0.000 . 62 7 7 GLY CA C 44.934 0.000 . 63 7 7 GLY N N 109.979 0.000 . 64 8 8 ASP H H 8.595 0.000 . 65 8 8 ASP HA H 4.922 0.000 . 66 8 8 ASP HB2 H 2.878 0.000 . 67 8 8 ASP HB3 H 2.727 0.000 . 68 8 8 ASP CA C 54.726 0.000 . 69 8 8 ASP CB C 40.133 0.000 . 70 8 8 ASP N N 121.953 0.000 . 71 9 9 CYS H H 7.833 0.000 . 72 9 9 CYS HA H 4.841 0.000 . 73 9 9 CYS HB2 H 3.175 0.002 . 74 9 9 CYS HB3 H 3.175 0.002 . 75 9 9 CYS CA C 54.109 0.000 . 76 9 9 CYS CB C 46.852 0.000 . 77 9 9 CYS N N 114.087 0.000 . 78 10 10 GLU H H 9.236 0.000 . 79 10 10 GLU HA H 4.457 0.007 . 80 10 10 GLU HB2 H 2.119 0.000 . 81 10 10 GLU HB3 H 1.907 0.000 . 82 10 10 GLU HG2 H 2.389 0.000 . 83 10 10 GLU HG3 H 2.389 0.000 . 84 10 10 GLU CA C 55.289 0.000 . 85 10 10 GLU CB C 31.407 0.000 . 86 10 10 GLU CG C 34.021 0.000 . 87 10 10 GLU N N 115.511 0.000 . 88 11 11 LYS H H 8.050 0.000 . 89 11 11 LYS HA H 4.677 0.003 . 90 11 11 LYS HB2 H 1.961 0.005 . 91 11 11 LYS HB3 H 1.873 0.000 . 92 11 11 LYS HG2 H 1.474 0.000 . 93 11 11 LYS HG3 H 1.118 0.000 . 94 11 11 LYS CA C 53.829 0.000 . 95 11 11 LYS CB C 35.333 0.000 . 96 11 11 LYS CG C 23.699 0.000 . 97 11 11 LYS N N 117.326 0.000 . 98 12 12 ASP H H 9.097 0.000 . 99 12 12 ASP HA H 4.082 0.000 . 100 12 12 ASP HB2 H 2.853 0.000 . 101 12 12 ASP HB3 H 2.574 0.000 . 102 12 12 ASP CA C 59.023 0.000 . 103 12 12 ASP CB C 39.737 0.000 . 104 12 12 ASP N N 123.346 0.000 . 105 13 13 GLU H H 8.855 0.000 . 106 13 13 GLU HA H 4.156 0.002 . 107 13 13 GLU HB2 H 2.066 0.000 . 108 13 13 GLU HB3 H 2.066 0.000 . 109 13 13 GLU HG2 H 2.522 0.000 . 110 13 13 GLU HG3 H 2.413 0.000 . 111 13 13 GLU CA C 58.286 0.000 . 112 13 13 GLU CB C 28.038 0.000 . 113 13 13 GLU CG C 35.261 0.000 . 114 13 13 GLU N N 115.446 0.000 . 115 14 14 ASP H H 7.703 0.000 . 116 14 14 ASP HA H 4.447 0.000 . 117 14 14 ASP HB2 H 2.988 0.001 . 118 14 14 ASP HB3 H 2.871 0.000 . 119 14 14 ASP CA C 55.796 0.000 . 120 14 14 ASP CB C 41.778 0.000 . 121 14 14 ASP N N 118.237 0.000 . 122 15 15 CYS H H 8.057 0.000 . 123 15 15 CYS HA H 5.092 0.000 . 124 15 15 CYS HB2 H 2.968 0.000 . 125 15 15 CYS HB3 H 2.741 0.000 . 126 15 15 CYS CA C 52.764 0.000 . 127 15 15 CYS CB C 39.487 0.000 . 128 15 15 CYS N N 113.529 0.000 . 129 16 16 CYS H H 8.991 0.003 . 130 16 16 CYS HA H 4.504 0.000 . 131 16 16 CYS HB2 H 3.232 0.000 . 132 16 16 CYS HB3 H 2.051 0.000 . 133 16 16 CYS CA C 53.223 0.000 . 134 16 16 CYS CB C 38.962 0.019 . 135 16 16 CYS N N 116.934 0.000 . 136 17 17 LYS H H 7.818 0.000 . 137 17 17 LYS HA H 3.897 0.000 . 138 17 17 LYS HB2 H 1.658 0.000 . 139 17 17 LYS HB3 H 1.507 0.000 . 140 17 17 LYS HG2 H 1.220 0.001 . 141 17 17 LYS HG3 H 1.015 0.002 . 142 17 17 LYS CA C 57.935 0.000 . 143 17 17 LYS CB C 32.252 0.010 . 144 17 17 LYS CG C 24.317 0.000 . 145 17 17 LYS N N 117.028 0.000 . 146 18 18 HIS H H 8.534 0.001 . 147 18 18 HIS HA H 4.042 0.000 . 148 18 18 HIS HB2 H 3.696 0.001 . 149 18 18 HIS HB3 H 3.207 0.000 . 150 18 18 HIS HD2 H 7.069 0.000 . 151 18 18 HIS HE1 H 7.207 0.002 . 152 18 18 HIS CA C 59.114 0.000 . 153 18 18 HIS CB C 27.190 0.000 . 154 18 18 HIS N N 113.613 0.000 . 155 19 19 LEU H H 8.091 0.000 . 156 19 19 LEU HA H 4.825 0.000 . 157 19 19 LEU HB2 H 2.021 0.000 . 158 19 19 LEU HB3 H 1.049 0.000 . 159 19 19 LEU HG H 1.204 0.001 . 160 19 19 LEU HD1 H 0.589 0.002 . 161 19 19 LEU HD2 H 0.160 0.001 . 162 19 19 LEU CA C 54.105 0.000 . 163 19 19 LEU CG C 27.323 0.000 . 164 19 19 LEU N N 118.893 0.000 . 165 20 20 GLY H H 8.743 0.000 . 166 20 20 GLY HA2 H 3.404 0.000 . 167 20 20 GLY HA3 H 4.188 0.003 . 168 20 20 GLY CA C 43.116 0.000 . 169 20 20 GLY N N 105.957 0.000 . 170 21 21 CYS H H 9.358 0.000 . 171 21 21 CYS HA H 4.665 0.000 . 172 21 21 CYS HB2 H 2.626 0.000 . 173 21 21 CYS HB3 H 2.470 0.000 . 174 21 21 CYS CA C 54.690 0.000 . 175 21 21 CYS CB C 39.334 0.000 . 176 21 21 CYS N N 120.831 0.000 . 177 22 22 LYS H H 8.570 0.000 . 178 22 22 LYS HA H 4.195 0.000 . 179 22 22 LYS HB2 H 1.714 0.007 . 180 22 22 LYS HB3 H 1.489 0.008 . 181 22 22 LYS HG2 H 1.438 0.005 . 182 22 22 LYS HG3 H 1.375 0.008 . 183 22 22 LYS CA C 55.889 0.000 . 184 22 22 LYS CB C 31.312 0.000 . 185 22 22 LYS CG C 24.839 0.000 . 186 22 22 LYS N N 132.183 0.000 . 187 23 23 ARG H H 8.424 0.002 . 188 23 23 ARG HA H 3.803 0.000 . 189 23 23 ARG HB2 H 1.809 0.003 . 190 23 23 ARG HB3 H 1.725 0.000 . 191 23 23 ARG HG2 H 1.628 0.007 . 192 23 23 ARG HG3 H 1.628 0.007 . 193 23 23 ARG HD2 H 3.206 0.000 . 194 23 23 ARG HD3 H 3.206 0.000 . 195 23 23 ARG HE H 7.260 0.000 . 196 23 23 ARG CA C 59.149 0.000 . 197 23 23 ARG CB C 29.830 0.000 . 198 23 23 ARG CG C 27.543 0.000 . 199 23 23 ARG N N 126.851 0.000 . 200 24 24 LYS H H 8.838 0.001 . 201 24 24 LYS HA H 4.025 0.000 . 202 24 24 LYS HB2 H 1.904 0.000 . 203 24 24 LYS HB3 H 1.904 0.000 . 204 24 24 LYS CA C 57.523 0.000 . 205 24 24 LYS CB C 31.880 0.000 . 206 24 24 LYS CG C 25.275 0.000 . 207 24 24 LYS N N 117.429 0.000 . 208 25 25 MET H H 7.424 0.001 . 209 25 25 MET HA H 4.371 0.005 . 210 25 25 MET HB2 H 1.830 0.000 . 211 25 25 MET HB3 H 1.154 0.003 . 212 25 25 MET HG2 H 2.546 0.002 . 213 25 25 MET HG3 H 2.403 0.001 . 214 25 25 MET HE H 2.142 0.000 . 215 25 25 MET CA C 55.357 0.000 . 216 25 25 MET CB C 32.472 0.000 . 217 25 25 MET CG C 32.760 0.000 . 218 25 25 MET N N 115.564 0.000 . 219 26 26 LYS H H 8.060 0.000 . 220 26 26 LYS HA H 3.716 0.000 . 221 26 26 LYS HB2 H 2.316 0.000 . 222 26 26 LYS HB3 H 2.024 0.005 . 223 26 26 LYS HG2 H 1.327 0.000 . 224 26 26 LYS HG3 H 1.327 0.000 . 225 26 26 LYS CA C 56.944 0.000 . 226 26 26 LYS CB C 28.417 0.025 . 227 26 26 LYS CG C 24.717 0.000 . 228 26 26 LYS N N 118.153 0.000 . 229 27 27 TYR H H 6.733 0.000 . 230 27 27 TYR HA H 5.632 0.000 . 231 27 27 TYR HB2 H 2.888 0.000 . 232 27 27 TYR HB3 H 2.725 0.000 . 233 27 27 TYR HD1 H 7.020 0.000 . 234 27 27 TYR HD2 H 7.020 0.000 . 235 27 27 TYR HE1 H 6.790 0.000 . 236 27 27 TYR HE2 H 6.790 0.000 . 237 27 27 TYR CA C 55.339 0.000 . 238 27 27 TYR CB C 41.320 0.000 . 239 27 27 TYR N N 110.698 0.000 . 240 28 28 CYS H H 8.947 0.000 . 241 28 28 CYS HA H 5.045 0.001 . 242 28 28 CYS HB2 H 2.966 0.000 . 243 28 28 CYS HB3 H 2.459 0.000 . 244 28 28 CYS CA C 55.158 0.000 . 245 28 28 CYS CB C 40.787 0.000 . 246 28 28 CYS N N 119.882 0.000 . 247 29 29 ALA H H 9.589 0.000 . 248 29 29 ALA HA H 4.756 0.000 . 249 29 29 ALA HB H 1.475 0.003 . 250 29 29 ALA CA C 52.744 0.000 . 251 29 29 ALA CB C 23.142 0.000 . 252 29 29 ALA N N 125.923 0.000 . 253 30 30 TRP H H 7.938 0.001 . 254 30 30 TRP HA H 4.559 0.000 . 255 30 30 TRP HB2 H 3.082 0.000 . 256 30 30 TRP HB3 H 2.987 0.000 . 257 30 30 TRP HD1 H 6.866 0.000 . 258 30 30 TRP HE1 H 10.072 0.000 . 259 30 30 TRP HE3 H 7.574 0.000 . 260 30 30 TRP HZ3 H 7.109 0.004 . 261 30 30 TRP HH2 H 7.343 0.003 . 262 30 30 TRP CA C 58.454 0.000 . 263 30 30 TRP CB C 29.677 0.018 . 264 30 30 TRP N N 122.227 0.000 . 265 31 31 ASP H H 8.461 0.000 . 266 31 31 ASP HA H 4.628 0.000 . 267 31 31 ASP HB2 H 2.507 0.000 . 268 31 31 ASP HB3 H 2.507 0.000 . 269 31 31 ASP CA C 53.053 0.000 . 270 31 31 ASP CB C 39.725 0.000 . 271 31 31 ASP N N 123.438 0.000 . 272 32 32 PHE H H 7.978 0.004 . 273 32 32 PHE HA H 4.531 0.000 . 274 32 32 PHE HB2 H 3.035 0.000 . 275 32 32 PHE HB3 H 3.035 0.000 . 276 32 32 PHE HD1 H 7.254 0.005 . 277 32 32 PHE HD2 H 7.254 0.005 . 278 32 32 PHE CA C 58.181 0.000 . 279 32 32 PHE CB C 42.003 0.000 . 280 32 32 PHE N N 119.649 0.000 . 281 33 33 THR H H 7.970 0.000 . 282 33 33 THR HA H 4.243 0.000 . 283 33 33 THR HB H 4.109 0.003 . 284 33 33 THR HG2 H 1.041 0.000 . 285 33 33 THR CA C 62.136 0.000 . 286 33 33 THR CB C 69.508 0.000 . 287 33 33 THR N N 114.027 0.000 . 288 34 34 PHE H H 7.942 0.000 . 289 34 34 PHE HA H 4.645 0.005 . 290 34 34 PHE HB2 H 3.099 0.000 . 291 34 34 PHE HB3 H 2.976 0.000 . 292 34 34 PHE HD1 H 7.179 0.007 . 293 34 34 PHE HD2 H 7.179 0.007 . 294 34 34 PHE CA C 57.465 0.000 . 295 34 34 PHE CB C 39.286 0.022 . 296 34 34 PHE N N 121.026 0.000 . 297 35 35 THR H H 7.777 0.002 . 298 35 35 THR HA H 4.174 0.000 . 299 35 35 THR HB H 4.225 0.000 . 300 35 35 THR HG2 H 1.138 0.000 . 301 35 35 THR CA C 62.614 0.000 . 302 35 35 THR CB C 70.482 0.000 . stop_ save_