data_17882 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of CssII ; _BMRB_accession_number 17882 _BMRB_flat_file_name bmr17882.str _Entry_type original _Submission_date 2011-08-24 _Accession_date 2011-08-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the CssII, an Cs alfa/beta structure.' 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" 343 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-13 original author . stop_ _Original_release_date 2012-02-13 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_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 '2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID' $NHE 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 CssII _Molecular_mass 7555.667 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; KEGYLVSKSTGCKYECLKLG DNDYCLRECKQQYGKSSGGY CYAFACWCTHLYEQAVVWPL PNKTCN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 GLU 3 3 GLY 4 4 TYR 5 5 LEU 6 6 VAL 7 7 SER 8 8 LYS 9 9 SER 10 10 THR 11 11 GLY 12 12 CYS 13 13 LYS 14 14 TYR 15 15 GLU 16 16 CYS 17 17 LEU 18 18 LYS 19 19 LEU 20 20 GLY 21 21 ASP 22 22 ASN 23 23 ASP 24 24 TYR 25 25 CYS 26 26 LEU 27 27 ARG 28 28 GLU 29 29 CYS 30 30 LYS 31 31 GLN 32 32 GLN 33 33 TYR 34 34 GLY 35 35 LYS 36 36 SER 37 37 SER 38 38 GLY 39 39 GLY 40 40 TYR 41 41 CYS 42 42 TYR 43 43 ALA 44 44 PHE 45 45 ALA 46 46 CYS 47 47 TRP 48 48 CYS 49 49 THR 50 50 HIS 51 51 LEU 52 52 TYR 53 53 GLU 54 54 GLN 55 55 ALA 56 56 VAL 57 57 VAL 58 58 TRP 59 59 PRO 60 60 LEU 61 61 PRO 62 62 ASN 63 63 LYS 64 64 THR 65 65 CYS 66 66 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 17949 entity 100.00 82 100.00 100.00 4.08e-40 PDB 2LI7 "Solution Structure Of Cssii" 100.00 67 100.00 100.00 1.47e-39 PDB 2LJM "Solution Structure Of Cssii" 100.00 82 100.00 100.00 4.08e-40 SP P08900 "RecName: Full=Beta-mammal toxin Css2; AltName: Full=Css II; Short=CssII" 100.00 66 100.00 100.00 1.44e-39 stop_ save_ ############# # Ligands # ############# save_NHE _Saveframe_category ligand _Mol_type non-polymer _Name_common "NHE (2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID)" _BMRB_code . _PDB_code NHE _Molecular_mass 207.290 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Aug 25 18:30:17 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C3' C3' C . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? C6' C6' C . 0 . ? N N N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? S S S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? H3'1 H3'1 H . 0 . ? H3'2 H3'2 H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? HC'1 HC'1 H . 0 . ? H6'1 H6'1 H . 0 . ? H6'2 H6'2 H . 0 . ? HN HN H . 0 . ? HC11 HC11 H . 0 . ? HC12 HC12 H . 0 . ? HC21 HC21 H . 0 . ? HC22 HC22 H . 0 . ? HO3 HO3 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4'1 H4'1 H . 0 . ? H4'2 H4'2 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 C3' C2' ? ? SING C3' C4' ? ? SING C3' H3'1 ? ? SING C3' H3'2 ? ? SING C2' C1' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C1' C6' ? ? SING C1' N ? ? SING C1' HC'1 ? ? SING C6' C5' ? ? SING C6' H6'1 ? ? SING C6' H6'2 ? ? SING N C1 ? ? SING N HN ? ? SING C1 C2 ? ? SING C1 HC11 ? ? SING C1 HC12 ? ? SING C2 S ? ? SING C2 HC21 ? ? SING C2 HC22 ? ? DOUB S O1 ? ? DOUB S O2 ? ? SING S O3 ? ? SING O3 HO3 ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' H4'1 ? ? SING C4' H4'2 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . 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 Coelomata 'Centruroides 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 the natural source' . Centruroides "suffusus suffusus" . . 'Obtained from venom' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'buffer NA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CssII . mM . H2O 90 % 'natural abundance' H2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Guntert, Mumenthaler and Wuthrich' . . 'Keller and Wuthrich' . . 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' 'geometry optimization' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 600 _Details 600 save_ ############################# # NMR applied experiments # ############################# save_DQFCOSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 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 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 . 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 0.00 internal direct . . . 1.000000000 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_1 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 1 1 LYS HA H 4.082 0.000 1 2 1 1 LYS HB2 H 1.166 0.000 2 3 1 1 LYS HB3 H 1.730 0.000 2 4 1 1 LYS HG2 H 0.978 0.000 2 5 1 1 LYS HG3 H 0.978 0.000 2 6 1 1 LYS HD2 H 1.559 0.000 2 7 1 1 LYS HD3 H 1.559 0.000 2 8 2 2 GLU H H 7.952 0.002 1 9 2 2 GLU HA H 4.584 0.008 1 10 2 2 GLU HB2 H 2.129 0.004 2 11 2 2 GLU HB3 H 1.852 0.007 2 12 2 2 GLU HG2 H 2.213 0.004 2 13 2 2 GLU HG3 H 2.325 0.001 2 14 3 3 GLY H H 7.196 0.004 1 15 3 3 GLY HA2 H 1.779 0.001 2 16 3 3 GLY HA3 H 3.354 0.007 2 17 4 4 TYR H H 9.143 0.005 1 18 4 4 TYR HA H 4.936 0.010 1 19 4 4 TYR HB2 H 3.161 0.000 2 20 4 4 TYR HB3 H 3.038 0.008 2 21 4 4 TYR HD1 H 7.586 0.008 3 22 4 4 TYR HD2 H 7.586 0.008 3 23 4 4 TYR HE1 H 7.338 0.007 3 24 4 4 TYR HE2 H 7.338 0.007 3 25 5 5 LEU H H 7.686 0.002 1 26 5 5 LEU HA H 4.602 0.008 1 27 5 5 LEU HB2 H 1.837 0.004 2 28 5 5 LEU HB3 H 1.683 0.005 2 29 5 5 LEU HG H 1.373 0.003 1 30 5 5 LEU HD1 H 0.077 0.003 . 31 5 5 LEU HD2 H 0.609 0.002 . 32 6 6 VAL H H 7.065 0.010 1 33 6 6 VAL HA H 5.219 0.004 1 34 6 6 VAL HB H 2.053 0.003 1 35 6 6 VAL HG1 H 0.773 0.001 . 36 6 6 VAL HG2 H 1.100 0.004 . 37 7 7 SER H H 8.326 0.003 1 38 7 7 SER HA H 4.877 0.003 1 39 7 7 SER HB2 H 3.991 0.003 2 40 7 7 SER HB3 H 4.045 0.001 2 41 8 8 LYS H H 9.237 0.003 1 42 8 8 LYS HA H 4.077 0.006 1 43 8 8 LYS HB2 H 1.852 0.007 2 44 8 8 LYS HB3 H 1.940 0.004 2 45 8 8 LYS HG2 H 1.463 0.010 2 46 8 8 LYS HG3 H 1.669 0.001 2 47 8 8 LYS HD2 H 1.769 0.003 2 48 8 8 LYS HD3 H 1.769 0.003 2 49 9 9 SER H H 8.019 0.001 1 50 9 9 SER HA H 4.442 0.001 1 51 9 9 SER HB2 H 3.860 0.001 2 52 9 9 SER HB3 H 3.860 0.001 2 53 10 10 THR H H 7.628 0.005 1 54 10 10 THR HA H 4.529 0.000 1 55 10 10 THR HB H 4.112 0.009 1 56 10 10 THR HG2 H 1.183 0.002 . 57 11 11 GLY H H 8.414 0.004 1 58 11 11 GLY HA2 H 3.691 0.004 2 59 11 11 GLY HA3 H 4.196 0.010 2 60 12 12 CYS H H 8.094 0.004 1 61 12 12 CYS HA H 4.979 0.008 1 62 12 12 CYS HB2 H 2.833 0.013 2 63 12 12 CYS HB3 H 3.547 0.005 2 64 13 13 LYS H H 8.301 0.005 1 65 13 13 LYS HA H 4.583 0.010 1 66 13 13 LYS HB2 H 1.769 0.008 2 67 13 13 LYS HB3 H 1.835 0.005 2 68 13 13 LYS HG2 H 1.569 0.009 2 69 13 13 LYS HG3 H 1.569 0.009 2 70 13 13 LYS HD2 H 1.684 0.004 2 71 13 13 LYS HD3 H 1.684 0.004 2 72 13 13 LYS HE2 H 2.864 0.002 2 73 13 13 LYS HE3 H 2.864 0.002 2 74 14 14 TYR H H 9.277 0.000 1 75 14 14 TYR HA H 4.701 0.001 1 76 14 14 TYR HB2 H 2.864 0.000 2 77 14 14 TYR HB3 H 2.864 0.000 2 78 14 14 TYR HD1 H 7.052 0.000 3 79 14 14 TYR HD2 H 7.052 0.000 3 80 15 15 GLU H H 8.299 0.002 1 81 15 15 GLU HA H 4.658 0.001 1 82 15 15 GLU HB2 H 2.017 0.005 2 83 15 15 GLU HG2 H 2.286 0.007 2 84 15 15 GLU HG3 H 2.389 0.005 2 85 16 16 CYS H H 8.164 0.003 1 86 16 16 CYS HA H 4.827 0.001 1 87 16 16 CYS HB2 H 3.179 0.010 2 88 16 16 CYS HB3 H 3.301 0.002 2 89 17 17 LEU H H 8.495 0.007 1 90 17 17 LEU HB2 H 1.662 0.011 2 91 17 17 LEU HB3 H 1.662 0.011 2 92 17 17 LEU HG H 1.558 0.006 1 93 17 17 LEU HD1 H 0.815 0.007 . 94 17 17 LEU HD2 H 0.854 0.005 . 95 18 18 LYS H H 8.450 0.011 1 96 18 18 LYS HB2 H 1.766 0.010 2 97 18 18 LYS HB3 H 1.847 0.006 2 98 18 18 LYS HG2 H 1.538 0.013 2 99 18 18 LYS HG3 H 1.538 0.013 2 100 19 19 LEU H H 8.235 0.002 1 101 19 19 LEU HA H 3.637 0.008 1 102 19 19 LEU HB2 H 1.465 0.003 2 103 19 19 LEU HB3 H 1.707 0.008 2 104 19 19 LEU HG H 1.369 0.004 1 105 19 19 LEU HD1 H 0.082 0.005 . 106 19 19 LEU HD2 H 0.705 0.003 . 107 20 20 GLY H H 9.046 0.006 1 108 20 20 GLY HA2 H 3.611 0.002 2 109 20 20 GLY HA3 H 4.324 0.006 2 110 21 21 ASP H H 8.512 0.002 1 111 21 21 ASP HA H 4.625 0.008 1 112 21 21 ASP HB2 H 2.645 0.006 2 113 21 21 ASP HB3 H 2.743 0.005 2 114 22 22 ASN H H 9.113 0.004 1 115 22 22 ASN HA H 4.840 0.005 1 116 22 22 ASN HB2 H 2.626 0.001 2 117 22 22 ASN HB3 H 2.995 0.000 2 118 23 23 ASP H H 9.011 0.002 1 119 23 23 ASP HA H 4.522 0.003 1 120 23 23 ASP HB2 H 2.758 0.003 2 121 23 23 ASP HB3 H 2.758 0.003 2 122 24 24 TYR H H 8.046 0.002 1 123 24 24 TYR HA H 4.330 0.007 1 124 24 24 TYR HB2 H 3.253 0.003 2 125 24 24 TYR HB3 H 3.431 0.002 2 126 24 24 TYR HD1 H 7.103 0.005 3 127 24 24 TYR HD2 H 7.098 0.004 3 128 24 24 TYR HE2 H 6.865 0.004 3 129 25 25 CYS H H 8.202 0.004 1 130 25 25 CYS HA H 4.215 0.009 1 131 25 25 CYS HB2 H 2.459 0.003 2 132 25 25 CYS HB3 H 2.713 0.007 2 133 26 26 LEU H H 8.233 0.005 1 134 26 26 LEU HA H 3.715 0.009 1 135 26 26 LEU HB2 H 1.729 0.003 2 136 26 26 LEU HB3 H 2.031 0.006 2 137 26 26 LEU HG H 1.546 0.003 1 138 26 26 LEU HD1 H 1.049 0.006 . 139 26 26 LEU HD2 H 1.165 0.009 . 140 27 27 ARG H H 8.004 0.002 1 141 27 27 ARG HA H 3.868 0.004 1 142 27 27 ARG HB2 H 1.851 0.003 2 143 27 27 ARG HB3 H 1.971 0.002 2 144 27 27 ARG HG2 H 1.560 0.001 2 145 27 27 ARG HG3 H 1.793 0.011 2 146 27 27 ARG HD2 H 3.216 0.006 2 147 27 27 ARG HD3 H 3.216 0.006 2 148 28 28 GLU H H 8.338 0.002 1 149 28 28 GLU HA H 3.866 0.011 1 150 28 28 GLU HB2 H 1.425 0.002 2 151 28 28 GLU HB3 H 1.661 0.003 2 152 28 28 GLU HG3 H 1.940 0.000 2 153 29 29 CYS H H 8.662 0.003 1 154 29 29 CYS HA H 4.338 0.004 1 155 29 29 CYS HB2 H 2.926 0.006 2 156 30 30 LYS H H 7.952 0.002 1 157 30 30 LYS HB2 H 1.816 0.008 2 158 30 30 LYS HD2 H 1.701 0.000 2 159 30 30 LYS HD3 H 1.701 0.000 2 160 31 31 GLN H H 8.240 0.006 1 161 31 31 GLN HA H 3.903 0.002 1 162 31 31 GLN HB2 H 2.342 0.012 2 163 31 31 GLN HB3 H 2.392 0.002 2 164 31 31 GLN HG2 H 2.078 0.004 2 165 31 31 GLN HG3 H 2.109 0.012 2 166 32 32 GLN H H 7.605 0.002 1 167 32 32 GLN HA H 4.109 0.000 1 168 32 32 GLN HB2 H 1.275 0.000 2 169 32 32 GLN HB3 H 1.616 0.001 2 170 32 32 GLN HG2 H 1.638 0.002 2 171 32 32 GLN HG3 H 1.697 0.002 2 172 33 33 TYR H H 8.270 0.005 1 173 33 33 TYR HA H 4.958 0.010 1 174 33 33 TYR HB2 H 3.018 0.002 2 175 33 33 TYR HB3 H 3.294 0.010 2 176 33 33 TYR HD1 H 7.232 0.006 3 177 33 33 TYR HD2 H 7.232 0.006 3 178 34 34 GLY H H 7.731 0.001 1 179 34 34 GLY HA2 H 3.925 0.001 2 180 34 34 GLY HA3 H 4.936 0.000 2 181 35 35 LYS H H 8.607 0.002 1 182 35 35 LYS HA H 3.890 0.005 1 183 35 35 LYS HB2 H 1.953 0.003 2 184 35 35 LYS HB3 H 1.953 0.003 2 185 35 35 LYS HG2 H 1.538 0.007 2 186 35 35 LYS HG3 H 1.538 0.007 2 187 35 35 LYS HD2 H 1.708 0.011 2 188 35 35 LYS HD3 H 1.708 0.011 2 189 35 35 LYS HE2 H 3.011 0.009 2 190 35 35 LYS HE3 H 3.011 0.009 2 191 36 36 SER H H 8.437 0.004 1 192 36 36 SER HA H 4.490 0.002 1 193 36 36 SER HB2 H 3.935 0.001 2 194 36 36 SER HB3 H 4.024 0.005 2 195 37 37 SER H H 7.873 0.002 1 196 37 37 SER HA H 4.637 0.008 1 197 37 37 SER HB2 H 3.614 0.003 2 198 37 37 SER HB3 H 3.947 0.008 2 199 38 38 GLY H H 7.872 0.004 1 200 38 38 GLY HA2 H 3.556 0.010 2 201 38 38 GLY HA3 H 4.549 0.005 2 202 39 39 GLY H H 7.917 0.004 1 203 39 39 GLY HA2 H 4.891 0.011 2 204 40 40 TYR H H 8.940 0.003 1 205 40 40 TYR HA H 4.828 0.007 1 206 40 40 TYR HB2 H 3.269 0.007 2 207 40 40 TYR HB3 H 3.072 0.009 2 208 40 40 TYR HD1 H 6.855 0.008 3 209 40 40 TYR HD2 H 6.855 0.008 3 210 40 40 TYR HE1 H 6.545 0.002 3 211 40 40 TYR HE2 H 6.545 0.002 3 212 41 41 CYS H H 9.285 0.005 1 213 41 41 CYS HA H 5.205 0.002 1 214 41 41 CYS HB2 H 2.962 0.012 2 215 41 41 CYS HB3 H 3.892 0.005 2 216 42 42 TYR H H 9.410 0.005 1 217 42 42 TYR HA H 4.944 0.003 1 218 42 42 TYR HB2 H 2.722 0.007 2 219 42 42 TYR HB3 H 2.923 0.011 2 220 42 42 TYR HD1 H 6.542 0.005 3 221 42 42 TYR HD2 H 6.542 0.005 3 222 42 42 TYR HE1 H 6.161 0.001 3 223 42 42 TYR HE2 H 6.161 0.001 3 224 43 43 ALA H H 8.999 0.002 1 225 43 43 ALA HA H 3.449 0.005 1 226 43 43 ALA HB H 1.022 0.002 . 227 44 44 PHE H H 6.125 0.000 1 228 44 44 PHE HA H 4.104 0.000 1 229 44 44 PHE HB2 H 3.265 0.000 2 230 44 44 PHE HB3 H 3.265 0.000 2 231 45 45 ALA H H 8.097 0.005 1 232 45 45 ALA HA H 5.471 0.002 1 233 45 45 ALA HB H 1.312 0.004 . 234 46 46 CYS H H 8.704 0.002 1 235 46 46 CYS HA H 5.280 0.008 1 236 46 46 CYS HB2 H 2.704 0.009 2 237 46 46 CYS HB3 H 2.822 0.008 2 238 47 47 TRP H H 9.740 0.003 1 239 47 47 TRP HA H 4.619 0.007 1 240 47 47 TRP HB2 H 2.777 0.007 2 241 47 47 TRP HB3 H 2.571 0.005 2 242 47 47 TRP HD1 H 6.162 0.002 1 243 47 47 TRP HE1 H 10.209 0.003 1 244 47 47 TRP HE3 H 5.520 0.006 1 245 47 47 TRP HZ2 H 7.112 0.006 1 246 47 47 TRP HZ3 H 6.623 0.002 1 247 47 47 TRP HH2 H 7.040 0.008 1 248 48 48 CYS H H 8.635 0.007 1 249 48 48 CYS HA H 5.614 0.001 1 250 48 48 CYS HB2 H 2.225 0.007 2 251 48 48 CYS HB3 H 3.301 0.002 2 252 49 49 THR H H 7.994 0.007 1 253 49 49 THR HA H 4.556 0.007 1 254 49 49 THR HG2 H 1.179 0.005 . 255 50 50 HIS H H 8.919 0.005 1 256 50 50 HIS HA H 4.087 0.002 1 257 50 50 HIS HB2 H 3.378 0.005 2 258 50 50 HIS HB3 H 3.457 0.003 2 259 50 50 HIS HE1 H 0.077 0.001 1 260 51 51 LEU H H 8.174 0.004 1 261 51 51 LEU HA H 4.239 0.001 1 262 51 51 LEU HB2 H 0.836 0.001 2 263 51 51 LEU HG H 0.712 0.002 1 264 51 51 LEU HD1 H 0.077 0.001 . 265 51 51 LEU HD2 H -0.399 0.002 . 266 52 52 TYR H H 7.970 0.002 1 267 52 52 TYR HA H 4.555 0.005 1 268 52 52 TYR HB2 H 3.144 0.002 2 269 52 52 TYR HB3 H 3.257 0.006 2 270 53 53 GLU H H 8.654 0.001 1 271 53 53 GLU HA H 3.766 0.002 1 272 53 53 GLU HB2 H 2.025 0.008 2 273 53 53 GLU HB3 H 2.025 0.008 2 274 53 53 GLU HG2 H 2.387 0.002 2 275 53 53 GLU HG3 H 2.387 0.002 2 276 54 54 GLN H H 7.763 0.004 1 277 54 54 GLN HA H 4.293 0.008 1 278 54 54 GLN HB2 H 2.291 0.007 2 279 54 54 GLN HB3 H 2.418 0.001 2 280 54 54 GLN HG2 H 1.991 0.003 2 281 54 54 GLN HG3 H 1.991 0.003 2 282 54 54 GLN HE21 H 6.976 0.002 2 283 54 54 GLN HE22 H 7.305 0.002 2 284 55 55 ALA H H 7.346 0.002 1 285 55 55 ALA HA H 4.012 0.001 1 286 55 55 ALA HB H 0.821 0.006 . 287 56 56 VAL H H 8.561 0.005 1 288 56 56 VAL HA H 4.136 0.009 1 289 56 56 VAL HB H 2.022 0.006 1 290 56 56 VAL HG1 H 0.894 0.003 . 291 56 56 VAL HG2 H 1.061 0.003 . 292 57 57 VAL H H 8.118 0.006 1 293 57 57 VAL HA H 4.610 0.001 1 294 57 57 VAL HB H 2.274 0.005 1 295 57 57 VAL HG1 H 0.674 0.001 . 296 57 57 VAL HG2 H 0.080 0.004 . 297 58 58 TRP H H 8.512 0.002 1 298 58 58 TRP HA H 4.096 0.001 1 299 58 58 TRP HB2 H 3.025 0.009 2 300 58 58 TRP HB3 H 3.440 0.002 2 301 58 58 TRP HD1 H 7.337 0.007 1 302 58 58 TRP HE1 H 10.118 0.001 1 303 58 58 TRP HE3 H 7.637 0.008 1 304 58 58 TRP HZ2 H 7.646 0.007 1 305 59 59 PRO HD2 H 3.265 0.003 2 306 59 59 PRO HD3 H 3.265 0.003 2 307 60 60 LEU HA H 1.828 0.003 1 308 60 60 LEU HB2 H 0.762 0.000 2 309 60 60 LEU HB3 H 1.052 0.007 2 310 60 60 LEU HG H 0.590 0.002 1 311 60 60 LEU HD1 H 0.195 0.008 . 312 60 60 LEU HD2 H 0.387 0.005 . 313 61 61 PRO HA H 4.193 0.003 1 314 61 61 PRO HB2 H 1.862 0.006 2 315 61 61 PRO HB3 H 2.252 0.004 2 316 61 61 PRO HG2 H 2.038 0.004 2 317 61 61 PRO HD3 H 3.884 0.001 2 318 62 62 ASN H H 8.233 0.001 1 319 62 62 ASN HA H 4.634 0.001 1 320 62 62 ASN HB2 H 2.835 0.001 2 321 62 62 ASN HB3 H 2.893 0.000 2 322 62 62 ASN HD21 H 6.891 0.000 2 323 62 62 ASN HD22 H 7.573 0.001 2 324 63 63 LYS H H 7.061 0.000 1 325 63 63 LYS HA H 4.573 0.001 1 326 63 63 LYS HB2 H 1.562 0.000 2 327 63 63 LYS HB3 H 1.609 0.000 2 328 63 63 LYS HG2 H 1.217 0.000 2 329 63 63 LYS HG3 H 1.217 0.000 2 330 63 63 LYS HD2 H 2.945 0.000 2 331 63 63 LYS HD3 H 2.945 0.000 2 332 64 64 THR H H 8.457 0.003 1 333 64 64 THR HA H 4.431 0.001 1 334 64 64 THR HB H 4.070 0.002 1 335 64 64 THR HG2 H 1.204 0.004 . 336 65 65 CYS H H 8.852 0.002 1 337 65 65 CYS HA H 4.718 0.002 1 338 65 65 CYS HB2 H 3.138 0.004 2 339 65 65 CYS HB3 H 3.284 0.008 2 340 66 66 ASN H H 8.652 0.000 1 341 66 66 ASN HA H 4.566 0.000 1 342 66 66 ASN HB2 H 2.031 0.000 2 343 66 66 ASN HB3 H 2.031 0.000 2 stop_ save_