data_25151 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of spider-venom peptide Hs1a ; _BMRB_accession_number 25151 _BMRB_flat_file_name bmr25151.str _Entry_type original _Submission_date 2014-08-14 _Accession_date 2014-08-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of spider-venom peptide Hs1a' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Klint Julie K. . 2 King Glenn F. . 3 Mobli Mehdi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 208 "13C chemical shifts" 111 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-17 original BMRB . stop_ _Original_release_date 2015-08-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nav1.7 inhibitors normalise mechanical responses in chronic visceral hypersensitivity ; _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 Klint Julie K. . 2 Castro Joel . . 3 Vetter Irina . . 4 Er Sing Y. . 5 Cardoso Fernanda . . 6 Liu Yi . . 7 Hagan Rebecca . . 8 Neff Robert . . 9 Minassian Natali . . 10 Huang Johnny X. . 11 Cooper Matt A. . 12 Wickenden Alan . . 13 Mobli Mehdi . . 14 Jin Lian . . 15 Nicolazzo Joseph A. . 16 Lewis Richard J. . 17 Bosmans Frank . . 18 Brierley Stuart M. . 19 King Glenn F. . stop_ _Journal_abbreviation 'Not known' _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 Hs1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hs1a $Hs1a stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hs1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hs1a _Molecular_mass 3866.550 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GNDCLGFWSACNPKNDKCCA NLVCSSKHKWCKGKL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASN 3 3 ASP 4 4 CYS 5 5 LEU 6 6 GLY 7 7 PHE 8 8 TRP 9 9 SER 10 10 ALA 11 11 CYS 12 12 ASN 13 13 PRO 14 14 LYS 15 15 ASN 16 16 ASP 17 17 LYS 18 18 CYS 19 19 CYS 20 20 ALA 21 21 ASN 22 22 LEU 23 23 VAL 24 24 CYS 25 25 SER 26 26 SER 27 27 LYS 28 28 HIS 29 29 LYS 30 30 TRP 31 31 CYS 32 32 LYS 33 33 GLY 34 34 LYS 35 35 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MT7 "Solution Structure Of Spider-venom Peptide Hs1a" 100.00 35 100.00 100.00 8.17e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hs1a Tarantula 118971 Eukaryota Metazoa Hysterocrates spec 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 $Hs1a 'recombinant technology' . Escherichia coli . pLic-MBP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 4.9' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hs1a 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 20 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version 3 loop_ _Vendor _Address _Electronic_address 'Jeffrey C. Hoch & Alan Stern' 'University of Connecticut' hoch@uchc.edu stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_Talos+ _Saveframe_category software _Name Talos+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Equipped with 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH TOCSY' _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 . mM pH 4.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Hs1a _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 3.865 0.010 1 2 1 1 GLY CA C 43.516 0.200 1 3 2 2 ASN H H 8.792 0.010 1 4 2 2 ASN HA H 4.819 0.010 1 5 2 2 ASN HB2 H 2.899 0.010 2 6 2 2 ASN HB3 H 2.739 0.010 2 7 2 2 ASN HD21 H 7.618 0.010 2 8 2 2 ASN HD22 H 6.918 0.010 2 9 2 2 ASN CA C 53.210 0.200 1 10 2 2 ASN CB C 39.095 0.200 1 11 2 2 ASN N N 118.762 0.100 1 12 2 2 ASN ND2 N 112.719 0.100 1 13 3 3 ASP H H 8.549 0.010 1 14 3 3 ASP HA H 4.650 0.010 1 15 3 3 ASP HB2 H 2.716 0.010 2 16 3 3 ASP HB3 H 2.623 0.010 2 17 3 3 ASP CA C 54.095 0.200 1 18 3 3 ASP CB C 40.891 0.200 1 19 3 3 ASP N N 120.996 0.100 1 20 4 4 CYS H H 8.054 0.010 1 21 4 4 CYS HA H 4.881 0.010 1 22 4 4 CYS HB2 H 3.064 0.010 1 23 4 4 CYS HB3 H 3.234 0.010 1 24 4 4 CYS CA C 54.434 0.200 1 25 4 4 CYS CB C 43.435 0.200 1 26 4 4 CYS N N 115.969 0.100 1 27 5 5 LEU H H 8.540 0.010 1 28 5 5 LEU HA H 4.431 0.010 1 29 5 5 LEU HB2 H 1.793 0.010 1 30 5 5 LEU HB3 H 1.478 0.010 1 31 5 5 LEU HG H 1.584 0.010 1 32 5 5 LEU HD1 H 0.983 0.010 1 33 5 5 LEU HD2 H 0.876 0.010 1 34 5 5 LEU CA C 54.531 0.200 1 35 5 5 LEU CB C 43.281 0.200 1 36 5 5 LEU CG C 25.938 0.200 1 37 5 5 LEU CD1 C 26.172 0.200 1 38 5 5 LEU CD2 C 22.188 0.200 1 39 5 5 LEU N N 121.566 0.100 1 40 6 6 GLY H H 8.235 0.010 1 41 6 6 GLY HA2 H 4.060 0.010 1 42 6 6 GLY HA3 H 3.689 0.010 1 43 6 6 GLY CA C 43.281 0.200 1 44 6 6 GLY N N 108.453 0.100 1 45 7 7 PHE H H 8.202 0.010 1 46 7 7 PHE HA H 3.408 0.010 1 47 7 7 PHE HB2 H 2.651 0.010 1 48 7 7 PHE HB3 H 2.423 0.010 1 49 7 7 PHE HD1 H 6.569 0.010 1 50 7 7 PHE HD2 H 6.569 0.010 1 51 7 7 PHE HE1 H 6.891 0.010 1 52 7 7 PHE HE2 H 6.891 0.010 1 53 7 7 PHE HZ H 7.083 0.010 1 54 7 7 PHE CA C 60.606 0.200 1 55 7 7 PHE CB C 39.531 0.200 1 56 7 7 PHE CD1 C 131.366 0.200 1 57 7 7 PHE CE1 C 131.185 0.200 1 58 7 7 PHE CZ C 129.811 0.200 1 59 7 7 PHE N N 118.965 0.100 1 60 8 8 TRP H H 9.067 0.010 1 61 8 8 TRP HA H 3.839 0.010 1 62 8 8 TRP HB2 H 3.285 0.010 1 63 8 8 TRP HB3 H 3.121 0.010 1 64 8 8 TRP HD1 H 6.513 0.010 1 65 8 8 TRP HE1 H 9.414 0.010 1 66 8 8 TRP HE3 H 6.229 0.010 1 67 8 8 TRP HZ2 H 7.211 0.010 1 68 8 8 TRP HZ3 H 6.764 0.010 1 69 8 8 TRP HH2 H 7.117 0.010 1 70 8 8 TRP CA C 58.047 0.200 1 71 8 8 TRP CB C 27.800 0.200 1 72 8 8 TRP CD1 C 126.775 0.200 1 73 8 8 TRP CE3 C 120.593 0.200 1 74 8 8 TRP CZ2 C 114.520 0.200 1 75 8 8 TRP CZ3 C 121.136 0.200 1 76 8 8 TRP CH2 C 123.991 0.200 1 77 8 8 TRP N N 120.031 0.100 1 78 8 8 TRP NE1 N 127.547 0.100 1 79 9 9 SER H H 8.165 0.010 1 80 9 9 SER HA H 4.445 0.010 1 81 9 9 SER HB2 H 3.889 0.010 1 82 9 9 SER HB3 H 3.918 0.010 1 83 9 9 SER CA C 59.703 0.200 1 84 9 9 SER CB C 64.804 0.200 1 85 9 9 SER N N 117.187 0.100 1 86 10 10 ALA H H 8.713 0.010 1 87 10 10 ALA HA H 4.914 0.010 1 88 10 10 ALA HB H 1.546 0.010 1 89 10 10 ALA CA C 53.122 0.200 1 90 10 10 ALA CB C 18.895 0.200 1 91 10 10 ALA N N 127.547 0.100 1 92 11 11 CYS H H 8.200 0.010 1 93 11 11 CYS HA H 4.799 0.010 1 94 11 11 CYS HB2 H 3.054 0.010 1 95 11 11 CYS HB3 H 2.977 0.010 1 96 11 11 CYS CA C 54.064 0.200 1 97 11 11 CYS CB C 45.772 0.200 1 98 11 11 CYS N N 116.934 0.100 1 99 12 12 ASN H H 9.125 0.010 1 100 12 12 ASN HA H 5.125 0.010 1 101 12 12 ASN HB2 H 2.768 0.010 1 102 12 12 ASN HB3 H 3.040 0.010 1 103 12 12 ASN HD21 H 7.823 0.010 1 104 12 12 ASN HD22 H 7.151 0.010 1 105 12 12 ASN CA C 48.437 0.200 1 106 12 12 ASN CB C 40.234 0.200 1 107 12 12 ASN N N 119.371 0.100 1 108 12 12 ASN ND2 N 112.313 0.100 1 109 13 13 PRO HA H 3.977 0.010 1 110 13 13 PRO HB2 H 1.916 0.010 1 111 13 13 PRO HB3 H 2.175 0.010 1 112 13 13 PRO HG2 H 2.043 0.010 1 113 13 13 PRO HG3 H 1.804 0.010 1 114 13 13 PRO HD2 H 3.884 0.010 1 115 13 13 PRO HD3 H 3.884 0.010 1 116 13 13 PRO CA C 61.328 0.200 1 117 13 13 PRO CB C 32.031 0.200 1 118 13 13 PRO CG C 27.578 0.200 1 119 13 13 PRO CD C 50.781 0.200 1 120 14 14 LYS H H 7.648 0.010 1 121 14 14 LYS HA H 4.228 0.010 1 122 14 14 LYS HB2 H 1.655 0.010 1 123 14 14 LYS HB3 H 1.901 0.010 1 124 14 14 LYS HG2 H 1.470 0.010 2 125 14 14 LYS HG3 H 1.375 0.010 2 126 14 14 LYS HD2 H 1.660 0.010 1 127 14 14 LYS HD3 H 1.660 0.010 1 128 14 14 LYS HE2 H 2.969 0.010 1 129 14 14 LYS HE3 H 2.969 0.010 1 130 14 14 LYS CA C 56.365 0.200 1 131 14 14 LYS CB C 32.266 0.200 1 132 14 14 LYS CG C 25.235 0.200 1 133 14 14 LYS CD C 28.772 0.200 1 134 14 14 LYS CE C 42.087 0.200 1 135 14 14 LYS N N 113.430 0.100 1 136 15 15 ASN H H 7.562 0.010 1 137 15 15 ASN HA H 4.642 0.010 1 138 15 15 ASN HB2 H 2.662 0.010 2 139 15 15 ASN HB3 H 2.537 0.010 2 140 15 15 ASN HD21 H 7.452 0.010 2 141 15 15 ASN HD22 H 6.797 0.010 2 142 15 15 ASN CA C 52.629 0.200 1 143 15 15 ASN CB C 37.891 0.200 1 144 15 15 ASN N N 119.066 0.100 1 145 15 15 ASN ND2 N 110.078 0.100 1 146 16 16 ASP H H 8.618 0.010 1 147 16 16 ASP HA H 4.135 0.010 1 148 16 16 ASP HB2 H 3.000 0.010 2 149 16 16 ASP HB3 H 2.442 0.010 2 150 16 16 ASP CA C 55.902 0.200 1 151 16 16 ASP CB C 41.930 0.200 1 152 16 16 ASP N N 124.551 0.100 1 153 17 17 LYS H H 7.913 0.010 1 154 17 17 LYS HA H 4.669 0.010 1 155 17 17 LYS HB2 H 1.602 0.010 1 156 17 17 LYS HB3 H 2.353 0.010 1 157 17 17 LYS HG2 H 1.486 0.010 2 158 17 17 LYS HG3 H 1.387 0.010 2 159 17 17 LYS HD2 H 1.620 0.010 1 160 17 17 LYS HD3 H 1.620 0.010 1 161 17 17 LYS HE2 H 2.916 0.010 1 162 17 17 LYS CB C 31.094 0.200 1 163 17 17 LYS CG C 24.272 0.200 1 164 17 17 LYS CD C 28.269 0.200 1 165 17 17 LYS N N 127.750 0.100 1 166 18 18 CYS H H 9.343 0.010 1 167 18 18 CYS HA H 4.979 0.010 1 168 18 18 CYS HB2 H 2.849 0.010 1 169 18 18 CYS HB3 H 2.849 0.010 1 170 18 18 CYS CA C 56.883 0.200 1 171 18 18 CYS CB C 39.062 0.200 1 172 18 18 CYS N N 122.012 0.100 1 173 19 19 CYS H H 9.347 0.010 1 174 19 19 CYS HA H 4.441 0.010 1 175 19 19 CYS HB2 H 2.533 0.010 1 176 19 19 CYS HB3 H 3.417 0.010 1 177 19 19 CYS CA C 54.765 0.200 1 178 19 19 CYS CB C 41.641 0.200 1 179 19 19 CYS N N 120.742 0.100 1 180 20 20 ALA H H 8.087 0.010 1 181 20 20 ALA HA H 4.116 0.010 1 182 20 20 ALA HB H 1.362 0.010 1 183 20 20 ALA CA C 54.527 0.200 1 184 20 20 ALA CB C 18.907 0.200 1 185 20 20 ALA N N 119.473 0.100 1 186 21 21 ASN H H 8.660 0.010 1 187 21 21 ASN HA H 4.332 0.010 1 188 21 21 ASN HB2 H 3.150 0.010 2 189 21 21 ASN HB3 H 2.875 0.010 2 190 21 21 ASN HD21 H 7.538 0.010 2 191 21 21 ASN HD22 H 6.900 0.010 2 192 21 21 ASN CA C 55.234 0.200 1 193 21 21 ASN CB C 37.188 0.200 1 194 21 21 ASN N N 112.414 0.100 1 195 21 21 ASN ND2 N 113.734 0.100 1 196 22 22 LEU H H 8.407 0.010 1 197 22 22 LEU HA H 5.038 0.010 1 198 22 22 LEU HB2 H 2.022 0.010 1 199 22 22 LEU HB3 H 1.061 0.010 1 200 22 22 LEU HG H 1.195 0.010 1 201 22 22 LEU HD1 H 0.600 0.010 1 202 22 22 LEU HD2 H 0.175 0.010 1 203 22 22 LEU CA C 53.078 0.200 1 204 22 22 LEU CB C 45.118 0.200 1 205 22 22 LEU CG C 26.446 0.200 1 206 22 22 LEU CD1 C 26.406 0.200 1 207 22 22 LEU CD2 C 23.136 0.200 1 208 22 22 LEU N N 121.250 0.100 1 209 23 23 VAL H H 9.184 0.010 1 210 23 23 VAL HA H 4.446 0.010 1 211 23 23 VAL HB H 1.856 0.010 1 212 23 23 VAL HG1 H 0.759 0.010 1 213 23 23 VAL HG2 H 0.930 0.010 1 214 23 23 VAL CA C 59.815 0.200 1 215 23 23 VAL CB C 35.547 0.200 1 216 23 23 VAL CG1 C 19.864 0.200 1 217 23 23 VAL CG2 C 21.249 0.200 1 218 23 23 VAL N N 116.883 0.100 1 219 24 24 CYS H H 9.743 0.010 1 220 24 24 CYS HA H 4.569 0.010 1 221 24 24 CYS HB2 H 2.599 0.010 1 222 24 24 CYS HB3 H 3.129 0.010 1 223 24 24 CYS CA C 55.881 0.200 1 224 24 24 CYS CB C 38.345 0.200 1 225 24 24 CYS N N 126.988 0.100 1 226 25 25 SER H H 8.338 0.010 1 227 25 25 SER HA H 4.452 0.010 1 228 25 25 SER HB2 H 4.135 0.010 1 229 25 25 SER HB3 H 3.869 0.010 1 230 25 25 SER CA C 57.812 0.200 1 231 25 25 SER CB C 63.906 0.200 1 232 25 25 SER N N 123.484 0.100 1 233 26 26 SER H H 8.983 0.010 1 234 26 26 SER HA H 3.868 0.010 1 235 26 26 SER HB2 H 3.935 0.010 2 236 26 26 SER HB3 H 3.885 0.010 2 237 26 26 SER CA C 64.609 0.200 1 238 26 26 SER CB C 62.477 0.200 1 239 26 26 SER N N 125.516 0.100 1 240 27 27 LYS H H 7.650 0.010 1 241 27 27 LYS HA H 4.040 0.010 1 242 27 27 LYS HB2 H 1.476 0.010 2 243 27 27 LYS HB3 H 1.175 0.010 2 244 27 27 LYS HG2 H 1.016 0.010 2 245 27 27 LYS HG3 H 0.794 0.010 2 246 27 27 LYS HD2 H 1.479 0.010 2 247 27 27 LYS HD3 H 1.434 0.010 2 248 27 27 LYS HE2 H 2.836 0.010 1 249 27 27 LYS HE3 H 2.836 0.010 1 250 27 27 LYS CA C 57.839 0.200 1 251 27 27 LYS CB C 33.203 0.200 1 252 27 27 LYS CG C 24.551 0.200 1 253 27 27 LYS CD C 28.704 0.200 1 254 27 27 LYS CE C 41.871 0.200 1 255 27 27 LYS N N 119.269 0.100 1 256 28 28 HIS H H 6.929 0.010 1 257 28 28 HIS HA H 4.122 0.010 1 258 28 28 HIS HB2 H 1.378 0.010 2 259 28 28 HIS HB3 H 1.124 0.010 2 260 28 28 HIS HD2 H 6.940 0.010 1 261 28 28 HIS HE1 H 8.535 0.010 1 262 28 28 HIS CA C 55.436 0.200 1 263 28 28 HIS CB C 28.273 0.200 1 264 28 28 HIS CD2 C 120.625 0.200 1 265 28 28 HIS CE1 C 136.644 0.200 1 266 28 28 HIS N N 112.008 0.100 1 267 29 29 LYS H H 8.153 0.010 1 268 29 29 LYS HA H 3.838 0.010 1 269 29 29 LYS HB2 H 2.270 0.010 1 270 29 29 LYS HB3 H 2.044 0.010 1 271 29 29 LYS HG2 H 1.153 0.010 1 272 29 29 LYS HG3 H 1.198 0.010 1 273 29 29 LYS HD2 H 1.695 0.010 2 274 29 29 LYS HD3 H 1.627 0.010 2 275 29 29 LYS HE2 H 2.955 0.010 1 276 29 29 LYS HE3 H 2.955 0.010 1 277 29 29 LYS CA C 57.812 0.200 1 278 29 29 LYS CB C 27.813 0.200 1 279 29 29 LYS CG C 25.448 0.200 1 280 29 29 LYS CD C 29.704 0.200 1 281 29 29 LYS CE C 42.344 0.200 1 282 29 29 LYS N N 115.258 0.100 1 283 30 30 TRP H H 6.910 0.010 1 284 30 30 TRP HA H 5.802 0.010 1 285 30 30 TRP HB2 H 2.677 0.010 1 286 30 30 TRP HB3 H 3.188 0.010 1 287 30 30 TRP HD1 H 6.898 0.010 1 288 30 30 TRP HE1 H 10.112 0.010 1 289 30 30 TRP HE3 H 7.520 0.010 1 290 30 30 TRP HZ2 H 6.934 0.010 1 291 30 30 TRP HZ3 H 7.083 0.010 1 292 30 30 TRP HH2 H 6.922 0.010 1 293 30 30 TRP CA C 54.328 0.200 1 294 30 30 TRP CB C 31.118 0.200 1 295 30 30 TRP CD1 C 124.389 0.200 1 296 30 30 TRP CE3 C 121.281 0.200 1 297 30 30 TRP CZ2 C 113.906 0.200 1 298 30 30 TRP CZ3 C 121.719 0.200 1 299 30 30 TRP CH2 C 124.344 0.200 1 300 30 30 TRP N N 112.008 0.100 1 301 30 30 TRP NE1 N 128.359 0.100 1 302 31 31 CYS H H 8.581 0.010 1 303 31 31 CYS HA H 4.983 0.010 1 304 31 31 CYS HB2 H 3.112 0.010 1 305 31 31 CYS HB3 H 2.546 0.010 1 306 31 31 CYS CA C 54.779 0.200 1 307 31 31 CYS CB C 39.558 0.200 1 308 31 31 CYS N N 120.387 0.100 1 309 32 32 LYS H H 9.326 0.010 1 310 32 32 LYS HA H 4.480 0.010 1 311 32 32 LYS HB2 H 2.089 0.010 1 312 32 32 LYS HB3 H 1.892 0.010 1 313 32 32 LYS HG2 H 1.624 0.010 1 314 32 32 LYS HG3 H 1.681 0.010 1 315 32 32 LYS HD2 H 1.839 0.010 1 316 32 32 LYS HD3 H 1.740 0.010 1 317 32 32 LYS HE2 H 3.136 0.010 2 318 32 32 LYS HE3 H 3.034 0.010 2 319 32 32 LYS CA C 53.776 0.200 1 320 32 32 LYS CB C 34.141 0.200 1 321 32 32 LYS CG C 22.821 0.200 1 322 32 32 LYS CD C 28.751 0.200 1 323 32 32 LYS CE C 41.823 0.200 1 324 32 32 LYS N N 122.824 0.100 1 325 33 33 GLY H H 8.424 0.010 1 326 33 33 GLY HA2 H 4.115 0.010 1 327 33 33 GLY HA3 H 3.869 0.010 1 328 33 33 GLY CA C 45.854 0.200 1 329 33 33 GLY N N 106.828 0.100 1 330 34 34 LYS H H 8.123 0.010 1 331 34 34 LYS HA H 4.085 0.010 1 332 34 34 LYS HB2 H 1.706 0.010 2 333 34 34 LYS HB3 H 1.533 0.010 2 334 34 34 LYS HG2 H 1.291 0.010 1 335 34 34 LYS HG3 H 1.291 0.010 1 336 34 34 LYS HD2 H 1.597 0.010 1 337 34 34 LYS HD3 H 1.597 0.010 1 338 34 34 LYS HE2 H 2.918 0.010 1 339 34 34 LYS HE3 H 2.918 0.010 1 340 34 34 LYS CA C 57.811 0.200 1 341 34 34 LYS CB C 33.471 0.200 1 342 34 34 LYS CG C 25.487 0.200 1 343 34 34 LYS CD C 29.642 0.200 1 344 34 34 LYS CE C 42.121 0.200 1 345 34 34 LYS N N 122.367 0.100 1 346 35 35 LEU H H 7.779 0.010 1 347 35 35 LEU HA H 4.230 0.010 1 348 35 35 LEU HB2 H 1.581 0.010 1 349 35 35 LEU HB3 H 1.581 0.010 1 350 35 35 LEU HG H 1.569 0.010 1 351 35 35 LEU HD1 H 0.886 0.010 2 352 35 35 LEU HD2 H 0.920 0.010 2 353 35 35 LEU CA C 56.875 0.200 1 354 35 35 LEU CB C 43.516 0.200 1 355 35 35 LEU CG C 27.344 0.200 1 356 35 35 LEU CD1 C 23.828 0.200 1 357 35 35 LEU CD2 C 25.000 0.200 1 358 35 35 LEU N N 127.191 0.100 1 stop_ save_