data_26674 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for the inhibition of voltage-gated sodium channels with conotoxin-muOxi-GVIIJ ; _BMRB_accession_number 26674 _BMRB_flat_file_name bmr26674.str _Entry_type original _Submission_date 2015-09-30 _Accession_date 2015-09-30 _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 Green Brad R. . 2 Chhabra Sandeep . . 3 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 180 "13C chemical shifts" 63 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2016-02-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26675 GVIIJ_SSEA stop_ _Original_release_date 2016-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the inhibition of voltage-gated sodium channels with conotoxin-muOxi-GVIIJ ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26817840 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Green Brad R. . 2 Gajewiak Joanna R. . 3 Chhabra Sandeep . . 4 Skalicky Jack J. . 5 Zhang Min-Min . . 6 Bulaj Grzegorz . . 7 Olivera Baldomero M. . 8 Yoshikami Doju . . 9 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7205 _Page_last 7220 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GVIIJ[C24S] _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GVIIJ[C24S] $GVIIJ_C24S 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_GVIIJ_C24S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GVIIJ_C24S _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GWCGDXGATCGKLRLYCCSG FCDSYTKTCKDKSSA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 CYS 4 GLY 5 ASP 6 HYP 7 GLY 8 ALA 9 THR 10 CYS 11 GLY 12 LYS 13 LEU 14 ARG 15 LEU 16 TYR 17 CYS 18 CYS 19 SER 20 GLY 21 PHE 22 CYS 23 ASP 24 SER 25 TYR 26 THR 27 LYS 28 THR 29 CYS 30 LYS 31 ASP 32 LYS 33 SER 34 SER 35 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _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 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GVIIJ_C24S . . . . . . 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 $GVIIJ_C24S 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GVIIJ_C24S 1.4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 10 . mM pH 3.2 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CcpNmr stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 GVIIJ[C24S] _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 3.779 0.017 2 2 1 1 GLY HA3 H 3.888 0.007 2 3 1 1 GLY CA C 42.742 0.009 1 4 2 2 TRP H H 8.485 0.002 1 5 2 2 TRP HA H 4.831 0.011 1 6 2 2 TRP HB2 H 2.682 0.000 2 7 2 2 TRP HB3 H 3.293 0.013 2 8 2 2 TRP HD1 H 7.310 0.011 1 9 2 2 TRP HE1 H 10.171 0.002 1 10 2 2 TRP HE3 H 7.571 0.001 1 11 2 2 TRP HZ2 H 7.512 0.007 1 12 2 2 TRP HZ3 H 7.080 0.014 1 13 2 2 TRP HH2 H 7.233 0.009 1 14 2 2 TRP CB C 29.326 0.000 1 15 2 2 TRP CE3 C 120.633 0.000 1 16 2 2 TRP CZ2 C 114.431 0.000 1 17 2 2 TRP CZ3 C 121.868 0.000 1 18 2 2 TRP N N 120.397 0.000 1 19 3 3 CYS H H 7.732 0.005 1 20 3 3 CYS HA H 4.633 0.000 1 21 3 3 CYS HB2 H 2.441 0.000 2 22 3 3 CYS HB3 H 2.791 0.000 2 23 3 3 CYS CA C 53.194 0.000 1 24 3 3 CYS CB C 42.423 0.013 1 25 4 4 GLY H H 9.145 0.002 1 26 4 4 GLY HA2 H 3.587 0.000 2 27 4 4 GLY HA3 H 4.078 0.000 2 28 4 4 GLY CA C 44.458 0.000 1 29 5 5 ASP H H 9.039 0.005 1 30 5 5 ASP HA H 4.610 0.003 1 31 5 5 ASP HB2 H 2.572 0.031 2 32 5 5 ASP HB3 H 2.846 0.028 2 33 5 5 ASP CA C 52.553 0.000 1 34 5 5 ASP N N 129.349 0.000 1 35 6 6 HYP HA H 4.121 0.005 1 36 6 6 HYP HB2 H 2.023 0.006 2 37 6 6 HYP HB3 H 2.134 0.009 2 38 6 6 HYP HG2 H 4.742 0.001 1 39 6 6 HYP HD3 H 3.740 0.010 1 40 6 6 HYP CA C 62.581 0.000 1 41 6 6 HYP CB C 38.696 0.033 1 42 6 6 HYP CD C 57.716 0.037 1 43 7 7 GLY H H 9.434 0.004 1 44 7 7 GLY HA2 H 3.593 0.005 2 45 7 7 GLY HA3 H 4.527 0.000 2 46 7 7 GLY CA C 44.332 0.018 1 47 7 7 GLY N N 114.740 0.000 1 48 8 8 ALA H H 8.295 0.004 1 49 8 8 ALA HA H 4.375 0.000 1 50 8 8 ALA HB H 1.486 0.006 1 51 8 8 ALA CA C 51.761 0.000 1 52 8 8 ALA CB C 19.499 0.000 1 53 8 8 ALA N N 123.822 0.000 1 54 9 9 THR H H 8.464 0.001 1 55 9 9 THR HA H 4.686 0.000 1 56 9 9 THR HB H 4.025 0.002 1 57 9 9 THR HG2 H 1.310 0.006 1 58 9 9 THR CA C 63.003 0.000 1 59 9 9 THR CB C 69.033 0.000 1 60 9 9 THR N N 126.097 0.000 1 61 10 10 CYS H H 8.246 0.005 1 62 10 10 CYS HA H 4.812 0.016 1 63 10 10 CYS HB2 H 3.134 0.009 2 64 10 10 CYS HB3 H 3.255 0.002 2 65 10 10 CYS CA C 54.034 0.000 1 66 10 10 CYS CB C 46.146 0.003 1 67 10 10 CYS N N 121.365 0.000 1 68 11 11 GLY H H 8.378 0.003 1 69 11 11 GLY HA2 H 3.715 0.008 2 70 11 11 GLY HA3 H 4.219 0.012 2 71 11 11 GLY CA C 44.275 0.014 1 72 11 11 GLY N N 108.432 0.000 1 73 12 12 LYS H H 8.163 0.003 1 74 12 12 LYS HA H 4.198 0.004 1 75 12 12 LYS HB2 H 1.806 0.000 2 76 12 12 LYS HB3 H 1.745 0.001 2 77 12 12 LYS HG3 H 1.399 0.001 1 78 12 12 LYS HD3 H 1.664 0.001 1 79 12 12 LYS HE3 H 2.962 0.001 1 80 12 12 LYS HZ H 7.540 0.008 1 81 12 12 LYS CA C 57.287 0.000 1 82 12 12 LYS CB C 32.917 0.000 1 83 12 12 LYS N N 120.672 0.000 1 84 13 13 LEU H H 8.507 0.002 1 85 13 13 LEU HA H 4.194 0.007 1 86 13 13 LEU HB2 H 1.631 0.006 2 87 13 13 LEU HB3 H 1.768 0.017 2 88 13 13 LEU HG H 1.534 0.000 1 89 13 13 LEU HD2 H 0.888 0.013 1 90 13 13 LEU CA C 55.706 0.000 1 91 13 13 LEU CB C 40.782 0.009 1 92 13 13 LEU N N 118.533 0.000 1 93 14 14 ARG H H 7.918 0.004 1 94 14 14 ARG HA H 4.332 0.002 1 95 14 14 ARG HB2 H 1.899 0.002 2 96 14 14 ARG HB3 H 1.747 0.003 2 97 14 14 ARG HG2 H 1.371 0.000 2 98 14 14 ARG HG3 H 1.493 0.002 2 99 14 14 ARG HD2 H 3.048 0.001 1 100 14 14 ARG HE H 7.105 0.000 1 101 14 14 ARG CA C 54.439 0.000 1 102 14 14 ARG CB C 30.635 0.000 1 103 14 14 ARG N N 118.619 0.000 1 104 15 15 LEU H H 8.072 0.004 1 105 15 15 LEU HA H 4.281 0.004 1 106 15 15 LEU HB2 H 1.559 0.012 2 107 15 15 LEU HB3 H 1.590 0.000 2 108 15 15 LEU HG H 1.481 0.001 1 109 15 15 LEU HD1 H 0.760 0.005 1 110 15 15 LEU CA C 54.698 0.000 1 111 15 15 LEU CB C 41.642 0.000 1 112 15 15 LEU N N 120.967 0.000 1 113 16 16 TYR H H 8.265 0.004 1 114 16 16 TYR HA H 4.619 0.011 1 115 16 16 TYR HB2 H 3.050 0.008 2 116 16 16 TYR HB3 H 3.047 0.001 2 117 16 16 TYR HD1 H 7.169 0.006 3 118 16 16 TYR HD2 H 7.169 0.006 3 119 16 16 TYR HE1 H 6.861 0.005 3 120 16 16 TYR HE2 H 6.861 0.005 3 121 16 16 TYR CA C 56.984 0.000 1 122 16 16 TYR CB C 39.033 0.000 1 123 16 16 TYR N N 123.142 0.000 1 124 17 17 CYS H H 9.056 0.002 1 125 17 17 CYS HA H 4.657 0.015 1 126 17 17 CYS HB2 H 2.351 0.010 2 127 17 17 CYS HB3 H 3.296 0.008 2 128 17 17 CYS CA C 54.470 0.000 1 129 17 17 CYS CB C 36.672 0.008 1 130 17 17 CYS N N 122.333 0.000 1 131 18 18 CYS H H 10.117 0.001 1 132 18 18 CYS HA H 4.320 0.009 1 133 18 18 CYS HB2 H 2.719 0.007 2 134 18 18 CYS HB3 H 3.162 0.015 2 135 18 18 CYS CA C 56.187 0.000 1 136 18 18 CYS CB C 38.387 0.000 1 137 18 18 CYS N N 127.803 0.000 1 138 19 19 SER H H 9.244 0.002 1 139 19 19 SER HA H 4.272 0.014 1 140 19 19 SER HB2 H 3.732 0.007 2 141 19 19 SER HB3 H 4.256 0.000 2 142 19 19 SER CA C 57.842 0.000 1 143 19 19 SER CB C 64.654 0.005 1 144 19 19 SER N N 113.457 0.000 1 145 20 20 GLY H H 7.720 0.002 1 146 20 20 GLY HA2 H 3.794 0.008 2 147 20 20 GLY HA3 H 4.264 0.006 2 148 20 20 GLY CA C 45.048 0.000 1 149 20 20 GLY N N 108.007 0.000 1 150 21 21 PHE H H 8.622 0.002 1 151 21 21 PHE HA H 4.966 0.019 1 152 21 21 PHE HB2 H 2.794 0.007 2 153 21 21 PHE HB3 H 3.182 0.001 2 154 21 21 PHE HD1 H 7.143 0.003 3 155 21 21 PHE HD2 H 7.143 0.003 3 156 21 21 PHE HE1 H 7.358 0.003 3 157 21 21 PHE HE2 H 7.358 0.003 3 158 21 21 PHE HZ H 7.409 0.002 1 159 21 21 PHE CA C 56.167 0.000 1 160 21 21 PHE CB C 40.016 0.025 1 161 21 21 PHE N N 122.142 0.000 1 162 22 22 CYS H H 8.447 0.003 1 163 22 22 CYS HA H 4.733 0.005 1 164 22 22 CYS HB2 H 2.672 0.001 2 165 22 22 CYS HB3 H 3.016 0.012 2 166 22 22 CYS CA C 53.219 0.000 1 167 22 22 CYS CB C 39.353 0.028 1 168 22 22 CYS N N 116.713 0.000 1 169 23 23 ASP H H 8.290 0.002 1 170 23 23 ASP HA H 4.313 0.001 1 171 23 23 ASP HB2 H 2.369 0.003 2 172 23 23 ASP HB3 H 3.280 0.004 2 173 23 23 ASP CA C 53.094 0.000 1 174 23 23 ASP CB C 38.963 0.000 1 175 23 23 ASP N N 129.376 0.000 1 176 24 24 SER H H 8.762 0.003 1 177 24 24 SER HA H 4.043 0.005 1 178 24 24 SER HB3 H 3.849 0.003 1 179 24 24 SER CA C 60.577 0.000 1 180 24 24 SER CB C 62.597 0.000 1 181 24 24 SER N N 121.077 0.000 1 182 25 25 TYR H H 8.263 0.008 1 183 25 25 TYR HA H 4.449 0.003 1 184 25 25 TYR HB2 H 3.265 0.004 2 185 25 25 TYR HB3 H 3.224 0.005 2 186 25 25 TYR HD1 H 7.277 0.004 3 187 25 25 TYR HD2 H 7.277 0.004 3 188 25 25 TYR HE1 H 6.886 0.004 3 189 25 25 TYR HE2 H 6.886 0.004 3 190 25 25 TYR CA C 60.270 0.000 1 191 25 25 TYR CB C 37.771 0.000 1 192 25 25 TYR N N 120.608 0.000 1 193 26 26 THR H H 7.680 0.002 1 194 26 26 THR HA H 4.205 0.011 1 195 26 26 THR HB H 4.345 0.008 1 196 26 26 THR HG2 H 1.246 0.006 1 197 26 26 THR CA C 61.597 0.000 1 198 26 26 THR CB C 69.313 0.000 1 199 26 26 THR N N 106.849 0.000 1 200 27 27 LYS H H 8.387 0.004 1 201 27 27 LYS HA H 3.764 0.009 1 202 27 27 LYS HB2 H 2.111 0.003 2 203 27 27 LYS HB3 H 2.171 0.003 2 204 27 27 LYS HG2 H 1.337 0.001 2 205 27 27 LYS HG3 H 1.335 0.001 2 206 27 27 LYS HD2 H 1.610 0.003 2 207 27 27 LYS HD3 H 1.687 0.021 2 208 27 27 LYS HE2 H 3.029 0.003 2 209 27 27 LYS HE3 H 3.032 0.005 2 210 27 27 LYS HZ H 7.477 0.014 1 211 27 27 LYS CA C 57.221 0.000 1 212 27 27 LYS N N 119.520 0.000 1 213 28 28 THR H H 7.172 0.003 1 214 28 28 THR HA H 5.291 0.007 1 215 28 28 THR HB H 3.738 0.018 1 216 28 28 THR HG2 H 1.038 0.011 1 217 28 28 THR CA C 58.884 0.000 1 218 28 28 THR CB C 73.381 0.000 1 219 28 28 THR CG2 C 22.134 0.000 1 220 28 28 THR N N 106.931 0.000 1 221 29 29 CYS H H 8.984 0.008 1 222 29 29 CYS HA H 5.064 0.002 1 223 29 29 CYS HB2 H 2.894 0.012 2 224 29 29 CYS HB3 H 3.324 0.009 2 225 29 29 CYS CA C 53.937 0.000 1 226 29 29 CYS CB C 37.465 0.000 1 227 29 29 CYS N N 121.489 0.000 1 228 30 30 LYS H H 8.673 0.002 1 229 30 30 LYS HA H 4.803 0.007 1 230 30 30 LYS HB2 H 1.634 0.005 2 231 30 30 LYS HB3 H 1.937 0.004 2 232 30 30 LYS HG2 H 1.487 0.002 2 233 30 30 LYS HG3 H 1.490 0.004 2 234 30 30 LYS HD2 H 1.746 0.001 2 235 30 30 LYS HD3 H 1.747 0.002 2 236 30 30 LYS HE2 H 2.984 0.000 2 237 30 30 LYS HE3 H 2.990 0.003 2 238 30 30 LYS HZ H 7.597 0.004 1 239 30 30 LYS CB C 37.045 0.041 1 240 30 30 LYS N N 124.282 0.000 1 241 31 31 ASP H H 8.767 0.002 1 242 31 31 ASP HA H 4.796 0.000 1 243 31 31 ASP HB2 H 2.730 0.057 2 244 31 31 ASP HB3 H 2.816 0.062 2 245 31 31 ASP N N 123.790 0.000 1 246 32 32 LYS H H 8.533 0.001 1 247 32 32 LYS HA H 4.064 0.007 1 248 32 32 LYS HB2 H 1.757 0.002 2 249 32 32 LYS HB3 H 1.624 0.001 2 250 32 32 LYS HG3 H 1.277 0.001 1 251 32 32 LYS HD3 H 1.519 0.002 1 252 32 32 LYS HE3 H 2.854 0.001 1 253 32 32 LYS HZ H 7.464 0.003 1 254 32 32 LYS CA C 56.639 0.000 1 255 32 32 LYS N N 122.102 0.000 1 256 33 33 SER H H 8.274 0.002 1 257 33 33 SER HA H 4.344 0.006 1 258 33 33 SER HB2 H 3.789 0.003 2 259 33 33 SER HB3 H 3.847 0.001 2 260 33 33 SER CA C 58.107 0.000 1 261 33 33 SER CB C 63.155 0.009 1 262 33 33 SER N N 116.913 0.000 1 263 34 34 SER H H 8.216 0.001 1 264 34 34 SER HA H 4.473 0.008 1 265 34 34 SER HB3 H 3.899 0.009 1 266 34 34 SER CA C 57.883 0.000 1 267 34 34 SER CB C 63.628 0.000 1 268 34 34 SER N N 117.921 0.000 1 269 35 35 ALA H H 8.091 0.002 1 270 35 35 ALA HA H 4.242 0.000 1 271 35 35 ALA HB H 1.361 0.010 1 272 35 35 ALA CA C 51.727 0.000 1 273 35 35 ALA CB C 18.815 0.000 1 274 35 35 ALA N N 128.348 0.000 1 stop_ save_