data_30160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a triple mutant of HwTx-IV - a potent blocker of Nav1.7 ; _BMRB_accession_number 30160 _BMRB_flat_file_name bmr30160.str _Entry_type original _Submission_date 2016-08-25 _Accession_date 2016-08-25 _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 Rahnama S. . . 2 Sharma G. . . 3 Mobli M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 221 "13C chemical shifts" 153 "15N chemical shifts" 41 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 ; Solution structure of a triple mutant of HwTx-IV - a potent blocker of Nav1.7 ; _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 Rahnama S. . . 2 Sharma G. . . 3 Mobli M. . . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _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-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 3999.777 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GCLGIFKACNPSNDQCCKSS KLVCSRKTRWCKWQI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 LEU 4 GLY 5 ILE 6 PHE 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 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 '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_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 plasmid PLIC-C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '400 uM [U-99% 13C; U-99% 15N] [m3]-HwTx-IV, 20 mM sodium acetate, 5 % [U-100% 2H] D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 % '[U-100% 2H]' $entity_1 400 uM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'ROWLAND NMR TOOLKIT' _Version 3 loop_ _Vendor _Address _Electronic_address 'JC Hoch, AS Stern; University of Connecticut, Health Centre' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version n loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _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 AvanceIII _Field_strength 900 _Details Cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details Cryoprobe 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_-_NOE_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC - NOE' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_-_T2_relaxation_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC - T2 relaxation' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_-_T1_relaxation_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC - T1 relaxation' _Sample_label $sample_1 save_ save_4D_HC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 1 mM pH 5 0.1 pH pressure 1 0 atm temperature 298 0.2 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 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 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 GLY HA2 H 3.902 0.000 2 2 1 1 GLY HA3 H 3.902 0.000 2 3 1 1 GLY C C 169.639 0.000 1 4 1 1 GLY CA C 43.353 0.000 1 5 2 2 CYS H H 8.562 0.000 1 6 2 2 CYS HA H 5.055 0.000 1 7 2 2 CYS HB2 H 3.187 0.000 1 8 2 2 CYS HB3 H 3.309 0.000 1 9 2 2 CYS C C 173.427 0.000 1 10 2 2 CYS CA C 54.685 0.000 1 11 2 2 CYS CB C 44.216 0.000 1 12 2 2 CYS N N 116.736 0.010 1 13 3 3 LEU H H 8.807 0.000 1 14 3 3 LEU HA H 4.365 0.000 1 15 3 3 LEU HB2 H 1.770 0.000 1 16 3 3 LEU HB3 H 1.395 0.000 1 17 3 3 LEU HG H 1.581 0.000 1 18 3 3 LEU HD1 H 0.960 0.000 1 19 3 3 LEU HD2 H 0.846 0.000 1 20 3 3 LEU C C 174.726 0.000 1 21 3 3 LEU CA C 54.462 0.000 1 22 3 3 LEU CB C 44.671 0.000 1 23 3 3 LEU CG C 26.289 0.000 1 24 3 3 LEU CD1 C 26.227 0.000 1 25 3 3 LEU CD2 C 22.307 0.000 1 26 3 3 LEU N N 122.044 0.009 1 27 4 4 GLY H H 7.907 0.000 1 28 4 4 GLY HA2 H 4.052 0.000 1 29 4 4 GLY HA3 H 3.554 0.000 1 30 4 4 GLY C C 172.576 0.000 1 31 4 4 GLY CA C 42.984 0.000 1 32 4 4 GLY N N 107.470 0.009 1 33 5 5 ILE H H 7.860 0.003 1 34 5 5 ILE HA H 3.220 0.000 1 35 5 5 ILE HB H 1.245 0.000 1 36 5 5 ILE HG12 H 0.473 0.000 2 37 5 5 ILE HG13 H -0.039 0.000 2 38 5 5 ILE HG2 H 0.665 0.000 1 39 5 5 ILE HD1 H 0.130 0.001 1 40 5 5 ILE C C 175.015 0.000 1 41 5 5 ILE CA C 62.548 0.005 1 42 5 5 ILE CB C 38.450 0.002 1 43 5 5 ILE CG1 C 27.956 0.001 1 44 5 5 ILE CG2 C 15.530 0.002 1 45 5 5 ILE CD1 C 13.723 0.002 1 46 5 5 ILE N N 117.712 0.125 1 47 6 6 PHE H H 8.611 0.000 1 48 6 6 PHE HA H 3.772 0.000 1 49 6 6 PHE HB2 H 3.116 0.000 2 50 6 6 PHE HB3 H 2.901 0.000 2 51 6 6 PHE HD1 H 6.539 0.000 1 52 6 6 PHE HD2 H 6.539 0.000 1 53 6 6 PHE HE1 H 7.238 0.002 1 54 6 6 PHE HE2 H 7.238 0.002 1 55 6 6 PHE HZ H 7.247 0.000 1 56 6 6 PHE C C 175.034 0.000 1 57 6 6 PHE CA C 59.376 0.000 1 58 6 6 PHE CB C 36.270 0.000 1 59 6 6 PHE CD1 C 131.319 0.009 1 60 6 6 PHE CE1 C 131.341 0.000 1 61 6 6 PHE CE2 C 131.341 0.002 1 62 6 6 PHE CZ C 129.491 0.015 1 63 6 6 PHE N N 116.511 0.007 1 64 7 7 LYS H H 7.676 0.001 1 65 7 7 LYS HA H 4.360 0.000 1 66 7 7 LYS HB2 H 2.096 0.000 1 67 7 7 LYS HB3 H 1.756 0.000 1 68 7 7 LYS HG2 H 1.224 0.000 1 69 7 7 LYS HG3 H 1.475 0.000 1 70 7 7 LYS HD2 H 1.690 0.004 2 71 7 7 LYS HD3 H 1.638 0.000 2 72 7 7 LYS HE2 H 3.060 0.000 2 73 7 7 LYS HE3 H 2.979 0.000 2 74 7 7 LYS C C 176.392 0.000 1 75 7 7 LYS CA C 54.669 0.000 1 76 7 7 LYS CB C 32.575 0.000 1 77 7 7 LYS CG C 24.526 0.008 1 78 7 7 LYS CD C 27.938 0.000 1 79 7 7 LYS CE C 42.297 0.000 1 80 7 7 LYS N N 120.057 0.005 1 81 8 8 ALA H H 8.353 0.000 1 82 8 8 ALA HA H 4.820 0.000 1 83 8 8 ALA HB H 1.529 0.000 1 84 8 8 ALA C C 176.973 0.000 1 85 8 8 ALA CA C 52.743 0.000 1 86 8 8 ALA CB C 18.956 0.000 1 87 8 8 ALA N N 124.250 0.007 1 88 9 9 CYS H H 8.369 0.000 1 89 9 9 CYS HA H 4.846 0.000 1 90 9 9 CYS HB2 H 3.098 0.000 1 91 9 9 CYS HB3 H 2.978 0.000 1 92 9 9 CYS C C 170.755 0.000 1 93 9 9 CYS CA C 53.988 0.000 1 94 9 9 CYS CB C 46.381 0.000 1 95 9 9 CYS N N 116.592 0.007 1 96 10 10 ASN H H 9.120 0.000 1 97 10 10 ASN HA H 5.137 0.000 1 98 10 10 ASN HB2 H 3.010 0.000 2 99 10 10 ASN HB3 H 2.764 0.000 2 100 10 10 ASN HD21 H 7.758 0.000 1 101 10 10 ASN HD22 H 7.107 0.001 1 102 10 10 ASN CA C 48.463 0.000 1 103 10 10 ASN CB C 40.323 0.000 1 104 10 10 ASN N N 119.257 0.000 1 105 10 10 ASN ND2 N 111.881 0.003 1 106 11 11 PRO HA H 3.841 0.000 1 107 11 11 PRO HB2 H 1.980 0.000 1 108 11 11 PRO HB3 H 2.090 0.000 1 109 11 11 PRO HG2 H 2.061 0.000 1 110 11 11 PRO HG3 H 1.780 0.000 1 111 11 11 PRO HD2 H 3.917 0.000 1 112 11 11 PRO HD3 H 3.847 0.000 1 113 11 11 PRO C C 176.800 0.000 1 114 11 11 PRO CA C 64.648 0.000 1 115 11 11 PRO CB C 31.891 0.000 1 116 11 11 PRO CG C 27.589 0.000 1 117 11 11 PRO CD C 50.712 0.000 1 118 12 12 SER H H 7.800 0.000 1 119 12 12 SER HA H 4.414 0.000 1 120 12 12 SER HB2 H 3.923 0.000 2 121 12 12 SER HB3 H 3.802 0.000 2 122 12 12 SER C C 173.555 0.000 1 123 12 12 SER CA C 59.328 0.000 1 124 12 12 SER CB C 63.300 0.000 1 125 12 12 SER N N 110.618 0.004 1 126 13 13 ASN H H 7.613 0.000 1 127 13 13 ASN HA H 4.633 0.000 1 128 13 13 ASN HB2 H 2.604 0.000 1 129 13 13 ASN HB3 H 2.652 0.000 1 130 13 13 ASN HD21 H 7.523 0.000 2 131 13 13 ASN HD22 H 6.819 0.001 2 132 13 13 ASN C C 174.098 0.000 1 133 13 13 ASN CA C 52.757 0.000 1 134 13 13 ASN CB C 37.681 0.000 1 135 13 13 ASN N N 120.663 0.017 1 136 13 13 ASN ND2 N 110.717 0.003 1 137 14 14 ASP H H 8.664 0.000 1 138 14 14 ASP HA H 4.102 0.000 1 139 14 14 ASP HB2 H 3.011 0.000 1 140 14 14 ASP HB3 H 2.495 0.000 1 141 14 14 ASP C C 177.582 0.000 1 142 14 14 ASP CA C 55.690 0.000 1 143 14 14 ASP CB C 41.428 0.000 1 144 14 14 ASP N N 123.852 0.003 1 145 15 15 GLN H H 8.064 0.000 1 146 15 15 GLN HA H 4.605 0.000 1 147 15 15 GLN HB2 H 1.760 0.000 1 148 15 15 GLN HB3 H 2.724 0.000 1 149 15 15 GLN HG2 H 2.416 0.000 2 150 15 15 GLN HG3 H 2.332 0.000 2 151 15 15 GLN HE21 H 7.093 0.001 2 152 15 15 GLN HE22 H 6.842 0.001 2 153 15 15 GLN C C 176.573 0.000 1 154 15 15 GLN CA C 54.474 0.000 1 155 15 15 GLN CB C 28.312 0.000 1 156 15 15 GLN CG C 33.223 0.000 1 157 15 15 GLN N N 127.101 0.002 1 158 15 15 GLN NE2 N 113.232 0.001 1 159 16 16 CYS H H 9.326 0.000 1 160 16 16 CYS HA H 4.947 0.000 1 161 16 16 CYS HB2 H 2.759 0.000 1 162 16 16 CYS HB3 H 2.590 0.000 1 163 16 16 CYS C C 176.589 0.000 1 164 16 16 CYS CA C 56.637 0.000 1 165 16 16 CYS CB C 39.139 0.000 1 166 16 16 CYS N N 122.536 0.004 1 167 17 17 CYS H H 9.259 0.000 1 168 17 17 CYS HA H 4.562 0.000 1 169 17 17 CYS HB2 H 3.162 0.000 1 170 17 17 CYS HB3 H 2.775 0.000 1 171 17 17 CYS C C 175.498 0.000 1 172 17 17 CYS CA C 55.468 0.000 1 173 17 17 CYS CB C 41.257 0.000 1 174 17 17 CYS N N 119.255 0.004 1 175 18 18 LYS H H 8.902 0.000 1 176 18 18 LYS HA H 4.269 0.000 1 177 18 18 LYS HB2 H 1.924 0.004 2 178 18 18 LYS HB3 H 1.924 0.004 2 179 18 18 LYS HG2 H 1.659 0.000 1 180 18 18 LYS HG3 H 1.590 0.000 1 181 18 18 LYS HD2 H 1.727 0.000 2 182 18 18 LYS HD3 H 1.727 0.000 2 183 18 18 LYS HE2 H 3.063 0.000 2 184 18 18 LYS HE3 H 3.063 0.000 2 185 18 18 LYS C C 181.267 0.000 1 186 18 18 LYS CA C 58.515 0.000 1 187 18 18 LYS CB C 31.736 0.017 1 188 18 18 LYS CG C 24.784 0.000 1 189 18 18 LYS CD C 28.500 0.000 1 190 18 18 LYS CE C 42.337 0.000 1 191 18 18 LYS N N 131.131 0.008 1 192 19 19 SER H H 8.959 0.000 1 193 19 19 SER HA H 4.271 0.000 1 194 19 19 SER HB2 H 4.018 0.000 2 195 19 19 SER HB3 H 3.937 0.000 2 196 19 19 SER C C 175.704 0.000 1 197 19 19 SER CA C 60.649 0.000 1 198 19 19 SER CB C 61.856 0.000 1 199 19 19 SER N N 116.608 0.012 1 200 20 20 SER H H 6.846 0.000 1 201 20 20 SER HA H 4.701 0.000 1 202 20 20 SER HB2 H 4.123 0.000 2 203 20 20 SER HB3 H 3.637 0.000 2 204 20 20 SER C C 172.207 0.000 1 205 20 20 SER CA C 57.707 0.001 1 206 20 20 SER CB C 63.825 0.000 1 207 20 20 SER N N 115.975 0.007 1 208 21 21 LYS H H 7.988 0.000 1 209 21 21 LYS HA H 3.841 0.000 1 210 21 21 LYS HB2 H 2.005 0.000 1 211 21 21 LYS HB3 H 2.131 0.000 1 212 21 21 LYS HG2 H 1.330 0.000 1 213 21 21 LYS HG3 H 1.399 0.000 1 214 21 21 LYS HD2 H 1.701 0.000 2 215 21 21 LYS HD3 H 1.701 0.000 2 216 21 21 LYS HE2 H 2.986 0.003 2 217 21 21 LYS HE3 H 2.986 0.003 2 218 21 21 LYS C C 173.952 0.000 1 219 21 21 LYS CA C 57.218 0.000 1 220 21 21 LYS CB C 28.207 0.000 1 221 21 21 LYS CG C 25.231 0.000 1 222 21 21 LYS CD C 29.072 0.000 1 223 21 21 LYS CE C 42.054 0.001 1 224 21 21 LYS N N 114.407 0.017 1 225 22 22 LEU H H 6.975 0.001 1 226 22 22 LEU HA H 5.116 0.000 1 227 22 22 LEU HB2 H 1.734 0.000 1 228 22 22 LEU HB3 H 0.792 0.000 1 229 22 22 LEU HG H 1.408 0.000 1 230 22 22 LEU HD1 H 0.789 0.000 1 231 22 22 LEU HD2 H 0.265 0.000 1 232 22 22 LEU C C 176.794 0.000 1 233 22 22 LEU CA C 52.809 0.000 1 234 22 22 LEU CB C 45.480 0.000 1 235 22 22 LEU CG C 26.153 0.000 1 236 22 22 LEU CD1 C 26.827 0.000 1 237 22 22 LEU CD2 C 23.038 0.000 1 238 22 22 LEU N N 114.388 0.015 1 239 23 23 VAL H H 9.059 0.000 1 240 23 23 VAL HA H 4.294 0.000 1 241 23 23 VAL HB H 1.854 0.000 1 242 23 23 VAL HG1 H 0.841 0.000 1 243 23 23 VAL HG2 H 0.779 0.000 1 244 23 23 VAL C C 173.454 0.000 1 245 23 23 VAL CA C 59.699 0.000 1 246 23 23 VAL CB C 36.192 0.000 1 247 23 23 VAL CG1 C 20.922 0.000 1 248 23 23 VAL CG2 C 20.641 0.000 1 249 23 23 VAL N N 117.685 0.013 1 250 24 24 CYS H H 9.645 0.000 1 251 24 24 CYS HA H 4.529 0.000 1 252 24 24 CYS HB2 H 3.138 0.000 1 253 24 24 CYS HB3 H 2.542 0.000 1 254 24 24 CYS C C 174.321 0.000 1 255 24 24 CYS CA C 55.728 0.000 1 256 24 24 CYS CB C 37.817 0.000 1 257 24 24 CYS N N 125.801 0.010 1 258 25 25 SER H H 7.700 0.000 1 259 25 25 SER HA H 4.329 0.000 1 260 25 25 SER HB2 H 3.800 0.000 1 261 25 25 SER HB3 H 4.027 0.000 1 262 25 25 SER C C 176.634 0.000 1 263 25 25 SER CA C 57.701 0.000 1 264 25 25 SER CB C 63.570 0.000 1 265 25 25 SER N N 123.658 0.013 1 266 26 26 ARG H H 8.965 0.001 1 267 26 26 ARG HA H 3.853 0.000 1 268 26 26 ARG HB2 H 1.868 0.000 1 269 26 26 ARG HB3 H 1.771 0.000 1 270 26 26 ARG HG2 H 1.618 0.000 1 271 26 26 ARG HG3 H 1.740 0.000 1 272 26 26 ARG HD2 H 3.199 0.000 2 273 26 26 ARG HD3 H 3.199 0.000 2 274 26 26 ARG HE H 7.295 0.008 1 275 26 26 ARG C C 176.787 0.000 1 276 26 26 ARG CA C 58.871 0.000 1 277 26 26 ARG CB C 30.001 0.000 1 278 26 26 ARG CG C 28.538 0.000 1 279 26 26 ARG CD C 43.308 0.000 1 280 26 26 ARG N N 128.676 0.016 1 281 26 26 ARG NE N 116.438 0.000 1 282 27 27 LYS H H 7.851 0.000 1 283 27 27 LYS HA H 4.155 0.000 1 284 27 27 LYS HB2 H 1.706 0.000 1 285 27 27 LYS HB3 H 1.662 0.000 1 286 27 27 LYS HG2 H 1.382 0.000 2 287 27 27 LYS HG3 H 1.276 0.000 2 288 27 27 LYS HD2 H 1.624 0.000 2 289 27 27 LYS HD3 H 1.624 0.000 2 290 27 27 LYS HE2 H 2.923 0.000 2 291 27 27 LYS HE3 H 2.923 0.000 2 292 27 27 LYS C C 177.784 0.000 1 293 27 27 LYS CA C 58.025 0.000 1 294 27 27 LYS CB C 33.432 0.000 1 295 27 27 LYS CG C 25.013 0.000 1 296 27 27 LYS CD C 29.067 0.000 1 297 27 27 LYS CE C 42.067 0.000 1 298 27 27 LYS N N 117.228 0.002 1 299 28 28 THR H H 7.400 0.000 1 300 28 28 THR HA H 3.898 0.000 1 301 28 28 THR HB H 2.482 0.000 1 302 28 28 THR HG2 H 0.607 0.000 1 303 28 28 THR C C 173.849 0.000 1 304 28 28 THR CA C 60.966 0.000 1 305 28 28 THR CB C 69.785 0.000 1 306 28 28 THR CG2 C 21.673 0.000 1 307 28 28 THR N N 105.257 0.001 1 308 29 29 ARG H H 8.006 0.000 1 309 29 29 ARG HA H 3.748 0.000 1 310 29 29 ARG HB2 H 2.029 0.000 1 311 29 29 ARG HB3 H 2.338 0.000 1 312 29 29 ARG HG2 H 1.261 0.000 1 313 29 29 ARG HG3 H 1.420 0.000 1 314 29 29 ARG HD2 H 3.234 0.000 2 315 29 29 ARG HD3 H 3.188 0.000 2 316 29 29 ARG HE H 7.302 0.000 1 317 29 29 ARG C C 175.712 0.000 1 318 29 29 ARG CA C 57.546 0.000 1 319 29 29 ARG CB C 26.440 0.000 1 320 29 29 ARG CG C 28.311 0.000 1 321 29 29 ARG CD C 43.660 0.009 1 322 29 29 ARG N N 115.697 0.012 1 323 29 29 ARG NE N 116.940 0.012 1 324 30 30 TRP H H 7.122 0.001 1 325 30 30 TRP HA H 5.590 0.000 1 326 30 30 TRP HB2 H 2.734 0.000 1 327 30 30 TRP HB3 H 3.160 0.000 1 328 30 30 TRP HD1 H 6.989 0.000 1 329 30 30 TRP HE1 H 10.534 0.000 1 330 30 30 TRP HE3 H 7.587 0.001 1 331 30 30 TRP HZ2 H 7.566 0.000 1 332 30 30 TRP HZ3 H 7.192 0.001 1 333 30 30 TRP HH2 H 7.289 0.002 1 334 30 30 TRP C C 177.451 0.000 1 335 30 30 TRP CA C 55.633 0.000 1 336 30 30 TRP CB C 31.331 0.000 1 337 30 30 TRP CD1 C 126.460 0.014 1 338 30 30 TRP CE3 C 121.876 0.057 1 339 30 30 TRP CZ2 C 114.545 0.036 1 340 30 30 TRP CZ3 C 122.236 0.017 1 341 30 30 TRP CH2 C 125.013 0.016 1 342 30 30 TRP N N 112.217 0.008 1 343 30 30 TRP NE1 N 129.897 0.007 1 344 31 31 CYS H H 8.586 0.000 1 345 31 31 CYS HA H 4.891 0.000 1 346 31 31 CYS HB2 H 3.224 0.000 1 347 31 31 CYS HB3 H 2.506 0.000 1 348 31 31 CYS C C 174.332 0.000 1 349 31 31 CYS CA C 54.817 0.000 1 350 31 31 CYS CB C 39.863 0.000 1 351 31 31 CYS N N 119.106 0.012 1 352 32 32 LYS H H 9.494 0.000 1 353 32 32 LYS HA H 4.725 0.000 1 354 32 32 LYS HB2 H 1.930 0.000 2 355 32 32 LYS HB3 H 1.930 0.000 2 356 32 32 LYS HG2 H 1.456 0.000 1 357 32 32 LYS HG3 H 1.566 0.000 1 358 32 32 LYS HD2 H 1.701 0.000 2 359 32 32 LYS HD3 H 1.701 0.000 2 360 32 32 LYS HE2 H 3.041 0.000 2 361 32 32 LYS HE3 H 3.041 0.000 2 362 32 32 LYS C C 174.535 0.000 1 363 32 32 LYS CA C 54.355 0.000 1 364 32 32 LYS CB C 36.237 0.000 1 365 32 32 LYS CG C 23.930 0.000 1 366 32 32 LYS CD C 29.776 0.000 1 367 32 32 LYS CE C 42.054 0.001 1 368 32 32 LYS N N 124.756 0.001 1 369 33 33 TRP H H 7.951 0.000 1 370 33 33 TRP HA H 4.833 0.000 1 371 33 33 TRP HB2 H 3.034 0.000 1 372 33 33 TRP HB3 H 3.323 0.000 1 373 33 33 TRP HD1 H 7.339 0.000 1 374 33 33 TRP HE1 H 10.078 0.000 1 375 33 33 TRP HE3 H 7.587 0.000 1 376 33 33 TRP HZ2 H 7.421 0.001 1 377 33 33 TRP HZ3 H 7.192 0.001 1 378 33 33 TRP HH2 H 7.208 0.000 1 379 33 33 TRP C C 176.685 0.000 1 380 33 33 TRP CA C 58.136 0.000 1 381 33 33 TRP CB C 29.351 0.000 1 382 33 33 TRP CD1 C 127.541 0.002 1 383 33 33 TRP CE3 C 121.079 0.034 1 384 33 33 TRP CZ2 C 114.484 0.004 1 385 33 33 TRP CZ3 C 122.236 0.017 1 386 33 33 TRP CH2 C 124.470 0.009 1 387 33 33 TRP N N 121.744 0.004 1 388 33 33 TRP NE1 N 129.499 0.006 1 389 34 34 GLN H H 8.739 0.000 1 390 34 34 GLN HA H 4.197 0.000 1 391 34 34 GLN HB2 H 1.936 0.000 1 392 34 34 GLN HB3 H 1.796 0.000 1 393 34 34 GLN HG2 H 2.222 0.000 2 394 34 34 GLN HG3 H 2.153 0.000 2 395 34 34 GLN HE21 H 6.810 0.001 2 396 34 34 GLN HE22 H 7.570 0.000 2 397 34 34 GLN C C 173.649 0.000 1 398 34 34 GLN CA C 56.052 0.000 1 399 34 34 GLN CB C 30.612 0.000 1 400 34 34 GLN CG C 33.947 0.000 1 401 34 34 GLN N N 126.388 0.008 1 402 34 34 GLN NE2 N 112.377 0.001 1 403 35 35 ILE H H 7.573 0.000 1 404 35 35 ILE HA H 3.881 0.000 1 405 35 35 ILE HB H 1.697 0.000 1 406 35 35 ILE HG12 H 1.063 0.000 2 407 35 35 ILE HG13 H 1.358 0.000 2 408 35 35 ILE HG2 H 0.791 0.000 1 409 35 35 ILE HD1 H 0.859 0.000 1 410 35 35 ILE CA C 62.962 0.000 1 411 35 35 ILE CB C 39.346 0.000 1 412 35 35 ILE CG1 C 27.679 0.000 1 413 35 35 ILE CG2 C 17.937 0.000 1 414 35 35 ILE CD1 C 13.727 0.000 1 415 35 35 ILE N N 127.459 0.011 1 stop_ save_