data_17949 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of CssII ; _BMRB_accession_number 17949 _BMRB_flat_file_name bmr17949.str _Entry_type original _Submission_date 2011-09-20 _Accession_date 2011-09-20 _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 'del Rio-Portilla' F. . . 2 Saucedo A. L. . 3 Corzo G. . . 4 Delepierre M. . . 5 Possani L. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 361 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-01 original author . stop_ _Original_release_date 2012-02-01 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 Sodium channels.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22251893 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saucedo Alma L. . 2 'Del Rio-Portilla' Federico . . 3 Picco Cristiana . . 4 Estrada Georgina . . 5 Prestipino Gianfranco . . 6 Possani Lourival D. . 7 Delepierre Muriel . . 8 Corzo Gerardo . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1824 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 478 _Page_last 487 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CssII _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CssII $CssII 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_CssII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9417.726 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MRGSHHHHHHGSIEGRKEGY LVSKSTGCKYECLKLGDNDY CLRECKQQYGKSSGGYCYAF ACWCTHLYEQAVVWPLPNKT CN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 ILE 14 GLU 15 GLY 16 ARG 17 LYS 18 GLU 19 GLY 20 TYR 21 LEU 22 VAL 23 SER 24 LYS 25 SER 26 THR 27 GLY 28 CYS 29 LYS 30 TYR 31 GLU 32 CYS 33 LEU 34 LYS 35 LEU 36 GLY 37 ASP 38 ASN 39 ASP 40 TYR 41 CYS 42 LEU 43 ARG 44 GLU 45 CYS 46 LYS 47 GLN 48 GLN 49 TYR 50 GLY 51 LYS 52 SER 53 SER 54 GLY 55 GLY 56 TYR 57 CYS 58 TYR 59 ALA 60 PHE 61 ALA 62 CYS 63 TRP 64 CYS 65 THR 66 HIS 67 LEU 68 TYR 69 GLU 70 GLN 71 ALA 72 VAL 73 VAL 74 TRP 75 PRO 76 LEU 77 PRO 78 ASN 79 LYS 80 THR 81 CYS 82 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 BMRB 17882 CssII 80.49 66 100.00 100.00 5.07e-40 PDB 2LI7 "Solution Structure Of Cssii" 80.49 67 100.00 100.00 5.20e-40 PDB 2LJM "Solution Structure Of Cssii" 100.00 82 100.00 100.00 8.28e-53 SP P08900 "RecName: Full=Beta-mammal toxin Css2; AltName: Full=Css II; Short=CssII" 80.49 66 100.00 100.00 5.07e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $CssII 'Mexican scorpion' 6881 Eukaryota Metazoa Centruroides 'suffusus suffusus' CssII Venom 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 _Details $CssII 'purified from natural source' . Escherichia coli 'BL21 (DE3)' pQE30 'Synthetic gene from original scorpion source' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details 'No buffer was used' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CssII 1.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQFCOSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label $sample save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample 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' 0 . M pH 3.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS as reference' 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 H 1 'methyl protons' ppm 0.0 external indirect . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQFCOSY TOCSY NOESY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CssII _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 11 11 GLY HA3 H 3.995 0.0005 2 2 12 12 SER H H 8.268 0.0005 1 3 12 12 SER HA H 4.680 0.0005 1 4 12 12 SER HB2 H 3.853 0.001 2 5 12 12 SER HB3 H 4.514 0.0005 2 6 13 13 ILE H H 8.220 0.0005 1 7 13 13 ILE HA H 4.222 0.001 1 8 13 13 ILE HB H 1.852 0.0005 1 9 13 13 ILE HG12 H 1.149 0.0005 2 10 13 13 ILE HG13 H 1.428 0.001 2 11 13 13 ILE HG2 H 0.868 0.001 1 12 13 13 ILE HD1 H 0.806 0.0005 1 13 14 14 GLU H H 8.365 0.0005 1 14 14 14 GLU HA H 4.352 0.0005 1 15 14 14 GLU HB2 H 1.947 0.001 2 16 14 14 GLU HB3 H 2.030 0.0005 2 17 14 14 GLU HG2 H 2.299 0.001 2 18 14 14 GLU HG3 H 2.299 0.001 2 19 15 15 GLY H H 8.300 0.0005 1 20 15 15 GLY HA2 H 3.512 0.0005 2 21 15 15 GLY HA3 H 3.786 0.0005 2 22 16 16 ARG H H 8.200 0.0005 1 23 16 16 ARG HA H 4.556 0.0005 1 24 16 16 ARG HB2 H 1.660 0.0005 2 25 16 16 ARG HB3 H 1.864 0.0005 2 26 16 16 ARG HG2 H 1.485 0.0005 2 27 16 16 ARG HG3 H 1.485 0.0005 2 28 17 17 LYS H H 8.446 0.001 1 29 17 17 LYS HA H 4.337 0.002 1 30 17 17 LYS HB2 H 1.462 0.001 2 31 17 17 LYS HB3 H 1.543 0.0005 2 32 17 17 LYS HG2 H 0.939 0.0005 2 33 17 17 LYS HG3 H 0.939 0.0005 2 34 17 17 LYS HD2 H 1.192 0.0005 2 35 17 17 LYS HD3 H 1.192 0.0005 2 36 18 18 GLU H H 7.534 0.005 1 37 18 18 GLU HA H 4.644 0.003 1 38 18 18 GLU HB2 H 1.810 0.001 2 39 18 18 GLU HB3 H 2.105 0.003 2 40 18 18 GLU HG2 H 2.205 0.004 2 41 18 18 GLU HG3 H 2.292 0.004 2 42 19 19 GLY H H 7.245 0.002 1 43 19 19 GLY HA2 H 1.765 0.008 2 44 19 19 GLY HA3 H 3.340 0.005 2 45 20 20 TYR H H 9.101 0.003 1 46 20 20 TYR HA H 4.926 0.002 1 47 20 20 TYR HB2 H 3.021 0.003 2 48 20 20 TYR HB3 H 3.150 0.005 2 49 20 20 TYR HD1 H 7.573 0.003 3 50 20 20 TYR HD2 H 7.573 0.003 3 51 20 20 TYR HE1 H 7.333 0.006 3 52 20 20 TYR HE2 H 7.333 0.006 3 53 21 21 LEU H H 7.703 0.001 1 54 21 21 LEU HA H 4.621 0.008 1 55 21 21 LEU HB2 H 1.677 0.001 2 56 21 21 LEU HB3 H 1.841 0.001 2 57 21 21 LEU HG H 1.359 0.001 1 58 21 21 LEU HD1 H 0.608 0.001 2 59 21 21 LEU HD2 H 0.069 0.001 2 60 22 22 VAL H H 7.049 0.001 1 61 22 22 VAL HA H 5.228 0.005 1 62 22 22 VAL HB H 2.051 0.005 1 63 22 22 VAL HG1 H 0.777 0.003 2 64 22 22 VAL HG2 H 1.105 0.005 2 65 23 23 SER H H 8.356 0.002 1 66 23 23 SER HA H 4.870 0.001 1 67 23 23 SER HB2 H 3.994 0.001 2 68 23 23 SER HB3 H 4.050 0.003 2 69 24 24 LYS H H 9.212 0.020 1 70 24 24 LYS HA H 4.083 0.002 1 71 24 24 LYS HB2 H 1.852 0.001 2 72 24 24 LYS HB3 H 1.946 0.001 2 73 24 24 LYS HG2 H 1.465 0.001 2 74 24 24 LYS HG3 H 1.672 0.001 2 75 24 24 LYS HD2 H 1.761 0.001 2 76 24 24 LYS HD3 H 1.761 0.001 2 77 25 25 SER H H 8.024 0.002 1 78 25 25 SER HA H 4.440 0.001 1 79 25 25 SER HB2 H 3.861 0.001 2 80 25 25 SER HB3 H 3.861 0.001 2 81 26 26 THR H H 7.595 0.002 1 82 26 26 THR HA H 4.513 0.0005 1 83 26 26 THR HB H 4.055 0.0005 1 84 26 26 THR HG2 H 1.174 0.008 1 85 27 27 GLY H H 8.388 0.001 1 86 27 27 GLY HA2 H 3.687 0.002 2 87 27 27 GLY HA3 H 4.214 0.001 2 88 28 28 CYS H H 8.131 0.001 1 89 28 28 CYS HA H 4.951 0.001 1 90 28 28 CYS HB2 H 2.814 0.001 2 91 28 28 CYS HB3 H 3.533 0.004 2 92 29 29 LYS H H 8.302 0.004 1 93 29 29 LYS HA H 4.583 0.010 1 94 29 29 LYS HB2 H 1.769 0.009 2 95 29 29 LYS HB3 H 1.834 0.005 2 96 29 29 LYS HG2 H 1.569 0.010 2 97 29 29 LYS HG3 H 1.569 0.010 2 98 29 29 LYS HD2 H 1.684 0.004 2 99 29 29 LYS HD3 H 1.684 0.004 2 100 29 29 LYS HE2 H 2.863 0.002 2 101 29 29 LYS HE3 H 2.863 0.002 2 102 31 31 GLU H H 8.299 0.002 1 103 31 31 GLU HA H 4.657 0.002 1 104 31 31 GLU HB2 H 2.017 0.005 2 105 31 31 GLU HG2 H 2.283 0.008 2 106 31 31 GLU HG3 H 2.389 0.006 2 107 32 32 CYS H H 8.157 0.004 1 108 32 32 CYS HA H 4.831 0.004 1 109 32 32 CYS HB2 H 3.148 0.002 2 110 32 32 CYS HB3 H 3.300 0.001 2 111 33 33 LEU H H 8.495 0.007 1 112 33 33 LEU HB2 H 1.662 0.011 2 113 33 33 LEU HB3 H 1.662 0.011 2 114 33 33 LEU HG H 1.557 0.007 1 115 33 33 LEU HD1 H 0.815 0.007 2 116 33 33 LEU HD2 H 0.856 0.001 2 117 34 34 LYS H H 8.445 0.001 1 118 34 34 LYS HB2 H 1.746 0.001 2 119 34 34 LYS HB3 H 1.850 0.003 2 120 34 34 LYS HG2 H 1.550 0.001 2 121 34 34 LYS HG3 H 1.550 0.001 2 122 35 35 LEU H H 8.229 0.003 1 123 35 35 LEU HA H 3.627 0.001 1 124 35 35 LEU HB2 H 1.460 0.003 2 125 35 35 LEU HB3 H 1.695 0.001 2 126 35 35 LEU HG H 1.359 0.003 1 127 35 35 LEU HD1 H 0.066 0.004 2 128 35 35 LEU HD2 H 0.695 0.003 2 129 36 36 GLY H H 9.039 0.003 1 130 36 36 GLY HA2 H 3.609 0.001 2 131 36 36 GLY HA3 H 4.318 0.001 2 132 37 37 ASP H H 8.511 0.001 1 133 37 37 ASP HA H 4.620 0.001 1 134 37 37 ASP HB2 H 2.633 0.0005 2 135 37 37 ASP HB3 H 2.736 0.0005 2 136 38 38 ASN H H 9.114 0.0005 1 137 38 38 ASN HA H 4.831 0.001 1 138 38 38 ASN HB2 H 2.621 0.001 2 139 38 38 ASN HB3 H 3.000 0.001 2 140 39 39 ASP H H 9.019 0.0005 1 141 39 39 ASP HA H 4.526 0.001 1 142 39 39 ASP HB2 H 2.752 0.002 2 143 39 39 ASP HB3 H 2.752 0.002 2 144 40 40 TYR H H 8.036 0.004 1 145 40 40 TYR HA H 4.336 0.004 1 146 40 40 TYR HB2 H 3.261 0.001 2 147 40 40 TYR HB3 H 3.428 0.001 2 148 40 40 TYR HD1 H 7.101 0.003 3 149 40 40 TYR HD2 H 7.101 0.003 3 150 40 40 TYR HE1 H 6.862 0.003 3 151 40 40 TYR HE2 H 6.862 0.003 3 152 41 41 CYS H H 8.164 0.001 1 153 41 41 CYS HA H 4.213 0.003 1 154 41 41 CYS HB2 H 2.450 0.001 2 155 41 41 CYS HB3 H 2.724 0.004 2 156 42 42 LEU H H 8.236 0.003 1 157 42 42 LEU HA H 3.714 0.004 1 158 42 42 LEU HB2 H 1.713 0.007 2 159 42 42 LEU HB3 H 2.033 0.006 2 160 42 42 LEU HG H 1.546 0.003 1 161 42 42 LEU HD1 H 1.048 0.004 2 162 42 42 LEU HD2 H 1.156 0.003 2 163 43 43 ARG H H 8.018 0.001 1 164 43 43 ARG HA H 3.864 0.006 1 165 43 43 ARG HB2 H 1.851 0.001 2 166 43 43 ARG HB3 H 1.944 0.003 2 167 43 43 ARG HG2 H 1.796 0.009 2 168 43 43 ARG HG3 H 1.557 0.003 2 169 43 43 ARG HD2 H 3.215 0.006 2 170 43 43 ARG HD3 H 3.215 0.006 2 171 44 44 GLU H H 8.325 0.003 1 172 44 44 GLU HA H 3.869 0.002 1 173 44 44 GLU HB2 H 1.424 0.001 2 174 44 44 GLU HB3 H 1.666 0.001 2 175 45 45 CYS H H 8.666 0.002 1 176 45 45 CYS HA H 4.338 0.004 1 177 45 45 CYS HB2 H 2.924 0.006 2 178 46 46 LYS H H 7.959 0.002 1 179 46 46 LYS HB2 H 1.822 0.0005 2 180 46 46 LYS HD2 H 1.702 0.0005 2 181 46 46 LYS HD3 H 1.702 0.0005 2 182 47 47 GLN H H 8.230 0.004 1 183 47 47 GLN HA H 3.904 0.001 1 184 47 47 GLN HB2 H 2.355 0.001 2 185 47 47 GLN HB3 H 2.392 0.002 2 186 47 47 GLN HG2 H 2.075 0.001 2 187 47 47 GLN HG3 H 2.099 0.001 2 188 48 48 GLN H H 7.614 0.004 1 189 48 48 GLN HA H 4.108 0.001 1 190 48 48 GLN HB2 H 1.262 0.001 2 191 48 48 GLN HB3 H 1.614 0.001 2 192 48 48 GLN HG2 H 1.626 0.010 2 193 48 48 GLN HG3 H 1.696 0.003 2 194 49 49 TYR H H 8.260 0.001 1 195 49 49 TYR HA H 4.955 0.003 1 196 49 49 TYR HB2 H 3.018 0.002 2 197 49 49 TYR HB3 H 3.305 0.002 2 198 49 49 TYR HD1 H 7.228 0.001 3 199 49 49 TYR HD2 H 7.228 0.001 3 200 50 50 GLY H H 7.705 0.001 1 201 50 50 GLY HA2 H 3.913 0.0005 2 202 50 50 GLY HA3 H 4.931 0.0005 2 203 51 51 LYS H H 8.621 0.004 1 204 51 51 LYS HA H 3.883 0.002 1 205 51 51 LYS HB2 H 1.951 0.002 2 206 51 51 LYS HB3 H 1.951 0.002 2 207 51 51 LYS HG2 H 1.540 0.001 2 208 51 51 LYS HG3 H 1.540 0.001 2 209 51 51 LYS HD2 H 1.708 0.011 2 210 51 51 LYS HD3 H 1.708 0.011 2 211 51 51 LYS HE2 H 3.008 0.011 2 212 51 51 LYS HE3 H 3.008 0.011 2 213 52 52 SER H H 8.436 0.003 1 214 52 52 SER HA H 4.510 0.014 1 215 52 52 SER HB2 H 3.952 0.011 2 216 52 52 SER HB3 H 4.061 0.001 2 217 53 53 SER H H 7.884 0.003 1 218 53 53 SER HA H 4.637 0.005 1 219 53 53 SER HB2 H 3.604 0.001 2 220 53 53 SER HB3 H 3.963 0.001 2 221 54 54 GLY H H 7.890 0.003 1 222 54 54 GLY HA2 H 3.519 0.0005 2 223 54 54 GLY HA3 H 4.547 0.0005 2 224 55 55 GLY H H 7.893 0.002 1 225 55 55 GLY HA3 H 4.890 0.006 2 226 56 56 TYR H H 8.939 0.001 1 227 56 56 TYR HA H 4.818 0.009 1 228 56 56 TYR HB2 H 3.078 0.002 2 229 56 56 TYR HB3 H 3.278 0.001 2 230 56 56 TYR HD1 H 6.838 0.001 3 231 56 56 TYR HD2 H 6.838 0.001 3 232 56 56 TYR HE1 H 6.539 0.001 3 233 56 56 TYR HE2 H 6.539 0.001 3 234 57 57 CYS H H 9.281 0.0005 1 235 57 57 CYS HA H 5.202 0.001 1 236 57 57 CYS HB2 H 2.966 0.006 2 237 57 57 CYS HB3 H 3.891 0.001 2 238 58 58 TYR H H 9.406 0.003 1 239 58 58 TYR HA H 4.930 0.003 1 240 58 58 TYR HB2 H 2.698 0.001 2 241 58 58 TYR HB3 H 2.911 0.001 2 242 58 58 TYR HD1 H 6.534 0.003 3 243 58 58 TYR HD2 H 6.534 0.003 3 244 58 58 TYR HE1 H 6.155 0.001 3 245 58 58 TYR HE2 H 6.155 0.001 3 246 59 59 ALA H H 8.977 0.001 1 247 59 59 ALA HA H 3.434 0.001 1 248 59 59 ALA HB H 1.006 0.001 . 249 60 60 PHE HA H 4.109 0.0005 1 250 60 60 PHE HB2 H 3.431 0.0005 2 251 60 60 PHE HB3 H 3.431 0.0005 2 252 61 61 ALA H H 8.089 0.001 1 253 61 61 ALA HA H 5.460 0.001 1 254 61 61 ALA HB H 1.308 0.003 1 255 62 62 CYS H H 8.706 0.002 1 256 62 62 CYS HA H 5.270 0.002 1 257 62 62 CYS HB2 H 2.695 0.002 2 258 62 62 CYS HB3 H 2.825 0.006 2 259 63 63 TRP H H 9.739 0.001 1 260 63 63 TRP HA H 4.623 0.010 1 261 63 63 TRP HB2 H 2.781 0.006 2 262 63 63 TRP HB3 H 2.569 0.002 2 263 63 63 TRP HD1 H 6.159 0.004 1 264 63 63 TRP HE1 H 10.233 0.002 1 265 63 63 TRP HE3 H 5.544 0.002 1 266 63 63 TRP HZ2 H 7.061 0.003 1 267 63 63 TRP HZ3 H 6.606 0.011 1 268 63 63 TRP HH2 H 7.012 0.002 1 269 64 64 CYS H H 8.649 0.002 1 270 64 64 CYS HA H 5.608 0.002 1 271 64 64 CYS HB2 H 2.217 0.005 2 272 64 64 CYS HB3 H 3.293 0.004 2 273 65 65 THR H H 7.937 0.001 1 274 65 65 THR HA H 4.591 0.001 1 275 65 65 THR HG2 H 1.163 0.001 1 276 66 66 HIS H H 8.755 0.003 1 277 66 66 HIS HA H 4.010 0.001 1 278 66 66 HIS HB2 H 3.431 0.002 2 279 66 66 HIS HB3 H 3.431 0.002 2 280 66 66 HIS HE1 H 0.075 0.003 1 281 67 67 LEU H H 8.492 0.002 1 282 67 67 LEU HA H 4.176 0.001 1 283 67 67 LEU HB2 H 0.840 0.002 2 284 67 67 LEU HB3 H 0.952 0.001 2 285 67 67 LEU HG H 0.739 0.001 1 286 67 67 LEU HD1 H -0.397 0.002 2 287 67 67 LEU HD2 H 0.062 0.006 2 288 68 68 TYR H H 7.880 0.002 1 289 68 68 TYR HA H 4.548 0.004 1 290 68 68 TYR HB2 H 3.057 0.003 2 291 68 68 TYR HB3 H 3.261 0.001 2 292 68 68 TYR HD1 H 7.290 0.001 3 293 68 68 TYR HD2 H 7.290 0.001 3 294 69 69 GLU H H 8.787 0.001 1 295 69 69 GLU HA H 3.766 0.001 1 296 69 69 GLU HB2 H 2.016 0.003 2 297 69 69 GLU HB3 H 2.082 0.005 2 298 69 69 GLU HG2 H 2.375 0.006 2 299 69 69 GLU HG3 H 2.375 0.006 2 300 70 70 GLN H H 7.925 0.002 1 301 70 70 GLN HA H 4.256 0.001 1 302 70 70 GLN HB2 H 2.281 0.001 2 303 70 70 GLN HB3 H 2.419 0.001 2 304 70 70 GLN HG2 H 2.009 0.010 2 305 70 70 GLN HG3 H 2.009 0.010 2 306 70 70 GLN HE21 H 6.931 0.001 2 307 70 70 GLN HE22 H 7.290 0.004 2 308 71 71 ALA H H 7.490 0.003 1 309 71 71 ALA HA H 4.045 0.003 1 310 71 71 ALA HB H 0.886 0.002 1 311 72 72 VAL H H 8.532 0.002 1 312 72 72 VAL HA H 4.148 0.001 1 313 72 72 VAL HB H 2.019 0.002 1 314 72 72 VAL HG1 H 0.892 0.004 2 315 72 72 VAL HG2 H 1.062 0.002 2 316 73 73 VAL H H 8.092 0.002 1 317 73 73 VAL HA H 4.616 0.005 1 318 73 73 VAL HB H 2.275 0.002 1 319 73 73 VAL HG1 H 0.671 0.002 2 320 73 73 VAL HG2 H 0.080 0.004 2 321 74 74 TRP H H 8.500 0.009 1 322 74 74 TRP HA H 4.097 0.004 1 323 74 74 TRP HB2 H 3.028 0.007 2 324 74 74 TRP HB3 H 3.443 0.004 2 325 74 74 TRP HD1 H 7.418 0.001 1 326 74 74 TRP HE1 H 10.205 0.003 1 327 74 74 TRP HE3 H 7.714 0.011 1 328 74 74 TRP HZ2 H 7.717 0.011 1 329 75 75 PRO HD2 H 3.362 0.003 2 330 75 75 PRO HD3 H 3.362 0.003 2 331 76 76 LEU HA H 1.829 0.004 1 332 76 76 LEU HB2 H 0.762 0.0005 2 333 76 76 LEU HB3 H 1.090 0.003 2 334 76 76 LEU HG H 0.590 0.001 1 335 76 76 LEU HD1 H 0.169 0.001 2 336 76 76 LEU HD2 H 0.418 0.001 2 337 77 77 PRO HA H 4.199 0.001 1 338 77 77 PRO HB2 H 1.868 0.0005 2 339 77 77 PRO HB3 H 2.254 0.001 2 340 77 77 PRO HG3 H 2.037 0.004 2 341 77 77 PRO HD3 H 3.884 0.001 2 342 78 78 ASN H H 8.235 0.0005 1 343 78 78 ASN HA H 4.635 0.001 1 344 78 78 ASN HB2 H 2.828 0.003 2 345 78 78 ASN HB3 H 2.909 0.007 2 346 78 78 ASN HD21 H 6.893 0.0005 2 347 78 78 ASN HD22 H 7.574 0.0005 2 348 79 79 LYS H H 7.039 0.001 1 349 79 79 LYS HA H 4.592 0.004 1 350 79 79 LYS HB2 H 1.560 0.0005 2 351 79 79 LYS HB3 H 1.608 0.0005 2 352 79 79 LYS HG2 H 1.229 0.0005 2 353 79 79 LYS HG3 H 1.229 0.0005 2 354 80 80 THR H H 8.483 0.008 1 355 80 80 THR HA H 4.427 0.003 1 356 80 80 THR HB H 4.080 0.010 1 357 80 80 THR HG2 H 1.193 0.005 1 358 81 81 CYS H H 8.835 0.001 1 359 81 81 CYS HA H 4.635 0.0005 1 360 81 81 CYS HB2 H 3.055 0.001 2 361 81 81 CYS HB3 H 3.363 0.001 2 stop_ save_