data_5881 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for tetrodotoxin-resistant sodium channel binding by mu-conotoxin SmIIIA ; _BMRB_accession_number 5881 _BMRB_flat_file_name bmr5881.str _Entry_type original _Submission_date 2003-07-24 _Accession_date 2003-07-25 _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 Keizer David W. . 2 West Peter J. . 3 Lee Erinna F. . 4 Olivera Baldomero M. . 5 Bulaj Grzegorz . . 6 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-11 update BMRB 'Updating non-standard residue' 2008-07-17 update BMRB 'Updating non-standard residue' 2003-09-16 original author . stop_ _Original_release_date 2003-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for tetrodotoxin-resistant sodium channel binding by mu-conotoxin SmIIIA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12970353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keizer David W. . 2 West Peter J. . 3 Lee Erinna F. . 4 Yoshikami Doju . . 5 Olivera Baldomero M. . 6 Bulaj Grzegorz . . 7 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 46805 _Page_last 46813 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_SmIIIA _Saveframe_category molecular_system _Mol_system_name SmIIIA _Abbreviation_common SmIIIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SmIIIA $SmIIIA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SmIIIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SmIIIA mu-conotoxin' _Abbreviation_common SmIIIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details 'Contains pyroglutamate at position 1.' ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; XRCCNGRRGCSSRWCRDHSR CC ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ARG 3 CYS 4 CYS 5 ASN 6 GLY 7 ARG 8 ARG 9 GLY 10 CYS 11 SER 12 SER 13 ARG 14 TRP 15 CYS 16 ARG 17 ASP 18 HIS 19 SER 20 ARG 21 CYS 22 CYS stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-01-16 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 1Q2J 'A Chain A, Structural Basis ForTetrodotoxin-Resistant Sodium Channel Binding ByMu-Conotoxin Smiiia' 100.00 22 100 100 2e-07 SWISS-PROT P60207 'CXM3A_CONSE Mu-conotoxin SmIIIA precursor' 70.97 31 100 100 2e-07 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 27 14:45:42 2011 ; 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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? 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 $SmIIIA 'Conus stercusmuscarum' 89452 Eukaryota Metazoa Conus stercusmuscarum 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 $SmIIIA '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 $SmIIIA 0.9 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_E.COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.70 0.02 n/a temperature 278 0.1 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.30 0.01 n/a temperature 278 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H DQF-COSY' '2D 1H-1H E.COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SmIIIA _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 PCA H H 7.89 0.02 1 2 . 1 PCA HA H 4.35 0.02 1 3 . 1 PCA HB2 H 2.07 0.02 2 4 . 1 PCA HB3 H 2.20 0.02 2 5 . 1 PCA HG2 H 2.48 0.02 2 6 . 1 PCA HG3 H 2.48 0.02 2 7 . 2 ARG H H 8.71 0.02 1 8 . 2 ARG HA H 4.35 0.02 1 9 . 2 ARG HB2 H 1.87 0.02 1 10 . 2 ARG HB3 H 1.87 0.02 1 11 . 2 ARG HG2 H 1.68 0.02 1 12 . 2 ARG HG3 H 1.68 0.02 1 13 . 2 ARG HD2 H 3.07 0.02 1 14 . 2 ARG HD3 H 3.07 0.02 1 15 . 2 ARG HE H 7.12 0.02 1 16 . 3 CYS H H 8.58 0.02 1 17 . 3 CYS HA H 4.98 0.02 1 18 . 3 CYS HB2 H 3.10 0.02 2 19 . 3 CYS HB3 H 3.31 0.02 2 20 . 4 CYS H H 8.32 0.02 1 21 . 4 CYS HA H 4.52 0.02 1 22 . 4 CYS HB2 H 3.14 0.02 2 23 . 4 CYS HB3 H 3.50 0.02 2 24 . 5 ASN H H 8.22 0.02 1 25 . 5 ASN HA H 4.86 0.02 1 26 . 5 ASN HB2 H 2.72 0.02 2 27 . 5 ASN HB3 H 2.80 0.02 2 28 . 5 ASN HD21 H 7.68 0.02 2 29 . 5 ASN HD22 H 6.99 0.02 2 30 . 6 GLY H H 8.55 0.02 1 31 . 6 GLY HA2 H 4.18 0.02 2 32 . 6 GLY HA3 H 3.89 0.02 2 33 . 7 ARG H H 8.80 0.02 1 34 . 7 ARG HA H 4.23 0.02 1 35 . 7 ARG HB2 H 1.84 0.02 1 36 . 7 ARG HB3 H 1.84 0.02 1 37 . 7 ARG HG2 H 1.68 0.02 1 38 . 7 ARG HG3 H 1.68 0.02 1 39 . 7 ARG HD2 H 3.21 0.02 1 40 . 7 ARG HD3 H 3.21 0.02 1 41 . 7 ARG HE H 6.99 0.02 1 42 . 8 ARG H H 8.68 0.02 1 43 . 8 ARG HA H 4.44 0.02 1 44 . 8 ARG HB2 H 1.85 0.02 2 45 . 8 ARG HB3 H 2.06 0.02 2 46 . 8 ARG HG2 H 1.67 0.02 1 47 . 8 ARG HG3 H 1.67 0.02 1 48 . 8 ARG HD2 H 3.22 0.02 1 49 . 8 ARG HD3 H 3.22 0.02 1 50 . 8 ARG HE H 7.27 0.02 1 51 . 9 GLY H H 8.13 0.02 1 52 . 9 GLY HA2 H 4.09 0.02 2 53 . 9 GLY HA3 H 3.91 0.02 2 54 . 10 CYS H H 8.33 0.02 1 55 . 10 CYS HA H 4.86 0.02 1 56 . 10 CYS HB2 H 2.84 0.02 2 57 . 10 CYS HB3 H 3.39 0.02 2 58 . 11 SER H H 8.11 0.02 1 59 . 11 SER HA H 4.68 0.02 1 60 . 11 SER HB2 H 4.06 0.02 2 61 . 11 SER HB3 H 4.33 0.02 2 62 . 12 SER HA H 4.33 0.02 1 63 . 12 SER HB2 H 4.06 0.02 1 64 . 12 SER HB3 H 4.06 0.02 1 65 . 13 ARG H H 9.12 0.02 1 66 . 13 ARG HA H 3.88 0.02 1 67 . 13 ARG HB2 H 1.95 0.02 1 68 . 13 ARG HB3 H 1.95 0.02 1 69 . 13 ARG HG2 H 1.69 0.02 1 70 . 13 ARG HG3 H 1.69 0.02 1 71 . 13 ARG HD2 H 3.22 0.02 1 72 . 13 ARG HD3 H 3.22 0.02 1 73 . 13 ARG HE H 7.64 0.02 1 74 . 13 ARG HH11 H 6.76 0.02 1 75 . 13 ARG HH12 H 6.76 0.02 1 76 . 13 ARG HH21 H 6.67 0.02 1 77 . 13 ARG HH22 H 6.67 0.02 1 78 . 14 TRP H H 8.02 0.02 1 79 . 14 TRP HA H 4.49 0.02 1 80 . 14 TRP HB2 H 3.16 0.02 2 81 . 14 TRP HB3 H 3.42 0.02 2 82 . 14 TRP HD1 H 7.20 0.02 1 83 . 14 TRP HE3 H 7.33 0.02 1 84 . 14 TRP HE1 H 10.09 0.02 1 85 . 14 TRP HZ3 H 7.12 0.02 1 86 . 14 TRP HZ2 H 7.15 0.02 1 87 . 14 TRP HH2 H 7.07 0.02 1 88 . 15 CYS H H 8.85 0.02 1 89 . 15 CYS HA H 4.32 0.02 1 90 . 15 CYS HB2 H 3.20 0.02 1 91 . 15 CYS HB3 H 3.20 0.02 1 92 . 16 ARG H H 8.17 0.02 1 93 . 16 ARG HA H 3.89 0.02 1 94 . 16 ARG HB2 H 1.94 0.02 1 95 . 16 ARG HB3 H 1.94 0.02 1 96 . 16 ARG HG2 H 1.59 0.02 1 97 . 16 ARG HG3 H 1.59 0.02 1 98 . 16 ARG HD2 H 3.29 0.02 1 99 . 16 ARG HD3 H 3.29 0.02 1 100 . 16 ARG HE H 7.21 0.02 1 101 . 17 ASP H H 8.06 0.02 1 102 . 17 ASP HA H 4.38 0.02 1 103 . 17 ASP HB2 H 1.91 0.02 2 104 . 17 ASP HB3 H 2.24 0.02 2 105 . 18 HIS H H 7.68 0.02 1 106 . 18 HIS HA H 4.53 0.02 1 107 . 18 HIS HB2 H 1.29 0.02 2 108 . 18 HIS HB3 H 2.63 0.02 2 109 . 18 HIS HD2 H 8.40 0.02 1 110 . 18 HIS HE1 H 6.29 0.02 1 111 . 19 SER H H 8.04 0.02 1 112 . 19 SER HA H 4.83 0.02 1 113 . 19 SER HB2 H 3.98 0.02 2 114 . 19 SER HB3 H 4.07 0.02 2 115 . 20 ARG H H 9.43 0.02 1 116 . 20 ARG HA H 4.30 0.02 1 117 . 20 ARG HB2 H 1.89 0.02 2 118 . 20 ARG HB3 H 1.96 0.02 2 119 . 20 ARG HG2 H 1.72 0.02 1 120 . 20 ARG HG3 H 1.72 0.02 1 121 . 21 CYS H H 8.38 0.02 1 122 . 21 CYS HA H 4.41 0.02 1 123 . 21 CYS HB2 H 3.25 0.02 2 124 . 21 CYS HB3 H 3.51 0.02 2 125 . 22 CYS H H 7.65 0.02 1 126 . 22 CYS HA H 4.98 0.02 1 127 . 22 CYS HB2 H 2.86 0.02 2 128 . 22 CYS HB3 H 3.33 0.02 2 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H DQF-COSY' '2D 1H-1H E.COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SmIIIA _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 PCA H H 7.89 0.02 1 2 . 1 PCA HA H 4.35 0.02 1 3 . 1 PCA HB2 H 2.07 0.02 2 4 . 1 PCA HB3 H 2.20 0.02 2 5 . 1 PCA HG2 H 2.48 0.02 2 6 . 1 PCA HG3 H 2.48 0.02 2 7 . 2 ARG H H 8.71 0.02 1 8 . 2 ARG HA H 4.35 0.02 1 9 . 2 ARG HB2 H 1.86 0.02 1 10 . 2 ARG HB3 H 1.86 0.02 1 11 . 2 ARG HG2 H 1.69 0.02 1 12 . 2 ARG HG3 H 1.69 0.02 1 13 . 2 ARG HD2 H 3.08 0.02 1 14 . 2 ARG HD3 H 3.08 0.02 1 15 . 2 ARG HE H 7.12 0.02 1 16 . 3 CYS H H 8.58 0.02 1 17 . 3 CYS HA H 4.99 0.02 1 18 . 3 CYS HB2 H 3.10 0.02 2 19 . 3 CYS HB3 H 3.31 0.02 2 20 . 4 CYS H H 8.32 0.02 1 21 . 4 CYS HA H 4.52 0.02 1 22 . 4 CYS HB2 H 3.14 0.02 2 23 . 4 CYS HB3 H 3.50 0.02 2 24 . 5 ASN H H 8.21 0.02 1 25 . 5 ASN HA H 4.86 0.02 1 26 . 5 ASN HB2 H 2.72 0.02 2 27 . 5 ASN HB3 H 2.80 0.02 2 28 . 5 ASN HD21 H 7.68 0.02 2 29 . 5 ASN HD22 H 6.99 0.02 2 30 . 6 GLY H H 8.55 0.02 1 31 . 6 GLY HA2 H 4.19 0.02 2 32 . 6 GLY HA3 H 3.89 0.02 2 33 . 7 ARG H H 8.80 0.02 1 34 . 7 ARG HA H 4.22 0.02 1 35 . 7 ARG HB2 H 1.85 0.02 1 36 . 7 ARG HB3 H 1.85 0.02 1 37 . 7 ARG HG2 H 1.69 0.02 1 38 . 7 ARG HG3 H 1.69 0.02 1 39 . 7 ARG HD2 H 3.21 0.02 1 40 . 7 ARG HD3 H 3.21 0.02 1 41 . 7 ARG HE H 6.99 0.02 1 42 . 8 ARG H H 8.68 0.02 1 43 . 8 ARG HA H 4.44 0.02 1 44 . 8 ARG HB2 H 1.86 0.02 2 45 . 8 ARG HB3 H 2.06 0.02 2 46 . 8 ARG HG2 H 1.67 0.02 1 47 . 8 ARG HG3 H 1.67 0.02 1 48 . 8 ARG HD2 H 3.23 0.02 1 49 . 8 ARG HD3 H 3.23 0.02 1 50 . 8 ARG HE H 7.27 0.02 1 51 . 9 GLY H H 8.12 0.02 1 52 . 9 GLY HA2 H 4.08 0.02 2 53 . 9 GLY HA3 H 3.91 0.02 2 54 . 10 CYS H H 8.33 0.02 1 55 . 10 CYS HA H 4.86 0.02 1 56 . 10 CYS HB2 H 2.84 0.02 2 57 . 10 CYS HB3 H 3.39 0.02 2 58 . 11 SER H H 8.13 0.02 1 59 . 11 SER HA H 4.69 0.02 1 60 . 11 SER HB2 H 4.07 0.02 2 61 . 11 SER HB3 H 4.35 0.02 2 62 . 12 SER H H 8.02 0.02 1 63 . 12 SER HA H 4.34 0.02 1 64 . 12 SER HB2 H 3.98 0.02 1 65 . 12 SER HB3 H 3.98 0.02 1 66 . 13 ARG H H 9.13 0.02 1 67 . 13 ARG HA H 3.88 0.02 1 68 . 13 ARG HB2 H 1.94 0.02 1 69 . 13 ARG HB3 H 1.94 0.02 1 70 . 13 ARG HG2 H 1.70 0.02 1 71 . 13 ARG HG3 H 1.70 0.02 1 72 . 13 ARG HD2 H 3.24 0.02 1 73 . 13 ARG HD3 H 3.24 0.02 1 74 . 13 ARG HE H 7.40 0.02 1 75 . 13 ARG HH11 H 6.79 0.02 1 76 . 13 ARG HH12 H 6.79 0.02 1 77 . 13 ARG HH21 H 6.63 0.02 1 78 . 13 ARG HH22 H 6.63 0.02 1 79 . 14 TRP H H 8.07 0.02 1 80 . 14 TRP HA H 4.49 0.02 1 81 . 14 TRP HB2 H 3.17 0.02 2 82 . 14 TRP HB3 H 3.43 0.02 2 83 . 14 TRP HD1 H 7.20 0.02 1 84 . 14 TRP HE3 H 7.33 0.02 1 85 . 14 TRP HE1 H 10.10 0.02 1 86 . 14 TRP HZ3 H 7.12 0.02 1 87 . 14 TRP HZ2 H 7.15 0.02 1 88 . 14 TRP HH2 H 7.07 0.02 1 89 . 15 CYS H H 8.88 0.02 1 90 . 15 CYS HA H 4.26 0.02 1 91 . 15 CYS HB2 H 3.22 0.02 1 92 . 15 CYS HB3 H 3.22 0.02 1 93 . 16 ARG H H 8.23 0.02 1 94 . 16 ARG HA H 3.89 0.02 1 95 . 16 ARG HB2 H 1.92 0.02 1 96 . 16 ARG HB3 H 1.92 0.02 1 97 . 16 ARG HG2 H 1.62 0.02 1 98 . 16 ARG HG3 H 1.62 0.02 1 99 . 16 ARG HD2 H 3.29 0.02 1 100 . 16 ARG HD3 H 3.29 0.02 1 101 . 16 ARG HE H 7.17 0.02 1 102 . 17 ASP H H 7.98 0.02 1 103 . 17 ASP HA H 4.45 0.02 1 104 . 17 ASP HB2 H 2.12 0.02 2 105 . 17 ASP HB3 H 2.38 0.02 2 106 . 18 HIS H H 7.69 0.02 1 107 . 18 HIS HA H 4.52 0.02 1 108 . 18 HIS HB2 H 1.30 0.02 2 109 . 18 HIS HB3 H 2.63 0.02 2 110 . 18 HIS HD2 H 8.39 0.02 1 111 . 18 HIS HE1 H 6.24 0.02 1 112 . 19 SER H H 8.02 0.02 1 113 . 19 SER HA H 4.85 0.02 1 114 . 19 SER HB2 H 3.98 0.02 2 115 . 19 SER HB3 H 4.06 0.02 2 116 . 20 ARG H H 9.45 0.02 1 117 . 20 ARG HA H 4.28 0.02 1 118 . 20 ARG HB2 H 1.89 0.02 2 119 . 20 ARG HB3 H 1.96 0.02 2 120 . 20 ARG HG2 H 1.72 0.02 1 121 . 20 ARG HG3 H 1.72 0.02 1 122 . 21 CYS H H 8.38 0.02 1 123 . 21 CYS HA H 4.41 0.02 1 124 . 21 CYS HB2 H 3.25 0.02 2 125 . 21 CYS HB3 H 3.51 0.02 2 126 . 22 CYS H H 7.63 0.02 1 127 . 22 CYS HA H 4.99 0.02 1 128 . 22 CYS HB2 H 2.86 0.02 2 129 . 22 CYS HB3 H 3.32 0.02 2 stop_ save_