data_6576 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H assignments of Crotamine ; _BMRB_accession_number 6576 _BMRB_flat_file_name bmr6576.str _Entry_type original _Submission_date 2005-04-01 _Accession_date 2005-04-01 _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 Fadel Valmir . . 2 Bettendorff Pascal . . 3 Herrmann Torsten . . 4 'de Azevedo' Walter F. Jr. 5 Oliveira Eduardo B. . 6 Yamane Tetsuo . . 7 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "coupling constants" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-28 original author . stop_ _Original_release_date 2005-10-28 save_ ############################# # Citation for this entry # ############################# save_Crotamine_structure_and_disulfide_bonds _Saveframe_category entry_citation _Citation_full . _Citation_title ; Automated NMR structure determination and disulfide bond identification of the myotoxin crotamine from Crotalus durissus terrificus ; _Citation_status published _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 Fadel Valmir . . 2 Bettendorff Pascal . . 3 Herrmann Torsten . . 4 'de Azevedo' Walter F. Jr. 5 Oliveira Eduardo B. . 6 Yamane Tetsuo . . 7 Wuthrich Kurt . . stop_ _Journal_abbreviation Toxicon _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 2005 _Details . loop_ _Keyword myotoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Crotamine $Crotamine stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Crotamine _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Crotamine _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; YKQCHKKGGHCFPKEKICLP PSSDFGKMDCRWRWKCCKKG SG ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 LYS 3 GLN 4 CYS 5 HIS 6 LYS 7 LYS 8 GLY 9 GLY 10 HIS 11 CYS 12 PHE 13 PRO 14 LYS 15 GLU 16 LYS 17 ILE 18 CYS 19 LEU 20 PRO 21 PRO 22 SER 23 SER 24 ASP 25 PHE 26 GLY 27 LYS 28 MET 29 ASP 30 CYS 31 ARG 32 TRP 33 ARG 34 TRP 35 LYS 36 CYS 37 CYS 38 LYS 39 LYS 40 GLY 41 SER 42 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 1H5O "Solution Structure Of Crotamine, A Neurotoxin From Crotalus Durissus Terrificus" 100.00 42 100.00 100.00 8.90e-21 PDB 1Z99 "Solution Structure Of Crotamine, A Myotoxin From Crotalus Durissus Terrificus" 100.00 42 100.00 100.00 8.90e-21 PDB 4GV5 "X-ray Structure Of Crotamine, A Cell-penetrating Peptide From The Brazilian Snake Crotalus Durissus Terrificus" 100.00 42 100.00 100.00 8.90e-21 GB AAC02995 "crotamine precursor [Crotalus durissus terrificus]" 100.00 65 97.62 100.00 2.34e-21 GB AAC06241 "crotamine isoform precursor [Crotalus durissus terrificus]" 100.00 65 100.00 100.00 1.06e-21 GB AAC19036 "crotamine precursor [Crotalus durissus terrificus]" 100.00 64 97.62 100.00 2.28e-21 GB AAF34910 "crotamine [Crotalus durissus terrificus]" 100.00 65 100.00 100.00 1.06e-21 GB AAF34911 "crotamine [Crotalus durissus terrificus]" 100.00 65 100.00 100.00 1.06e-21 PRF 751420A crotamine 100.00 42 100.00 100.00 8.90e-21 SP O57540 "RecName: Full=Crotamine CRO1; Flags: Precursor [Crotalus durissus terrificus]" 100.00 65 97.62 100.00 2.34e-21 SP O73799 "RecName: Full=Crotamine CRO3; Flags: Precursor [Crotalus durissus terrificus]" 100.00 64 97.62 100.00 2.28e-21 SP P63327 "RecName: Full=Crotamine Ile-19; Short=CRO_Ile-19 [Crotalus durissus ruruima]" 100.00 42 97.62 100.00 1.84e-20 SP Q9PWF3 "RecName: Full=Crotamine; Short=Crt; AltName: Full=Myotoxin; Flags: Precursor [Crotalus durissus terrificus]" 100.00 65 100.00 100.00 1.06e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Crotamine 'tropical rattlesnake' 8732 Eukaryota Metazoa Crotalus 'durissus terrificus' 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 $Crotamine 'Purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D2O_sample _Saveframe_category sample _Sample_type solution _Details 'Crotamine in 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Crotamine 1.8 mM no D2O 100 % . stop_ save_ save_sample _Saveframe_category sample _Sample_type solution _Details 'Crotamine in 95% H2O / 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Crotamine 1.8 mM no D2O 5 % . H2O 95 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_[1H,_1H]-DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name [1H,_1H]-DQF-COSY _Sample_label . save_ save_[1H,_1H]-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name [1H,_1H]-TOCSY _Sample_label . save_ save_[1H,_1H]-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name [1H,_1H]-NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_higher_temperature _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 pH temperature 313.4 0.1 K stop_ save_ save_room_temperature _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 pH temperature 293.4 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $Crotamine_structure_and_disulfide_bonds $Crotamine_structure_and_disulfide_bonds 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_chem_shift_list_in_d2o _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label [1H,_1H]-DQF-COSY [1H,_1H]-TOCSY [1H,_1H]-NOESY stop_ loop_ _Sample_label $D2O_sample stop_ _Sample_conditions_label $room_temperature _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Crotamine _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 TYR HA H 3.34 0.017 1 2 1 1 TYR HB2 H 2.68 0.017 2 3 1 1 TYR HB3 H 2.57 0.017 2 4 1 1 TYR HD1 H 6.38 0.017 1 5 1 1 TYR HD2 H 6.38 0.017 1 6 1 1 TYR HE1 H 6.64 0.017 1 7 1 1 TYR HE2 H 6.64 0.017 1 8 2 2 LYS HA H 3.56 0.017 1 9 2 2 LYS HB2 H 1.60 0.017 1 10 2 2 LYS HB3 H 1.60 0.017 1 11 2 2 LYS HG2 H 1.08 0.017 1 12 2 2 LYS HG3 H 1.08 0.017 1 13 3 3 GLN HA H 4.01 0.017 1 14 3 3 GLN HB2 H 1.84 0.017 1 15 3 3 GLN HB3 H 1.84 0.017 1 16 3 3 GLN HG2 H 2.37 0.017 2 17 3 3 GLN HG3 H 2.24 0.017 2 18 3 3 GLN HE21 H 7.45 0.017 2 19 3 3 GLN HE22 H 6.82 0.017 2 20 4 4 CYS HA H 4.59 0.017 1 21 4 4 CYS HB2 H 3.13 0.017 2 22 4 4 CYS HB3 H 3.08 0.017 2 23 5 5 HIS HA H 4.93 0.017 1 24 5 5 HIS HB2 H 3.26 0.017 2 25 5 5 HIS HB3 H 3.22 0.017 2 26 5 5 HIS HD2 H 6.96 0.017 1 27 5 5 HIS HE1 H 7.59 0.017 1 28 6 6 LYS HA H 4.10 0.017 1 29 6 6 LYS HB2 H 1.96 0.017 1 30 6 6 LYS HB3 H 1.96 0.017 1 31 6 6 LYS HG2 H 1.58 0.017 2 32 6 6 LYS HG3 H 1.50 0.017 2 33 6 6 LYS HD2 H 1.67 0.017 1 34 6 6 LYS HD3 H 1.67 0.017 1 35 6 6 LYS HE2 H 2.94 0.017 1 36 6 6 LYS HE3 H 2.94 0.017 1 37 7 7 LYS HA H 4.17 0.017 1 38 7 7 LYS HB2 H 1.73 0.017 2 39 7 7 LYS HB3 H 1.65 0.017 2 40 7 7 LYS HG2 H 1.20 0.017 1 41 7 7 LYS HG3 H 1.20 0.017 1 42 7 7 LYS HD2 H 1.35 0.017 2 43 7 7 LYS HD3 H 1.15 0.017 2 44 7 7 LYS HE2 H 2.37 0.017 2 45 7 7 LYS HE3 H 2.21 0.017 2 46 8 8 GLY HA2 H 4.34 0.017 2 47 8 8 GLY HA3 H 3.86 0.017 2 48 9 9 GLY HA2 H 4.99 0.017 2 49 9 9 GLY HA3 H 3.58 0.017 2 50 10 10 HIS HA H 4.68 0.017 1 51 10 10 HIS HB2 H 2.71 0.017 2 52 10 10 HIS HB3 H 2.70 0.017 2 53 10 10 HIS HD2 H 6.39 0.017 1 54 10 10 HIS HE1 H 7.46 0.017 1 55 11 11 CYS HA H 5.73 0.017 1 56 11 11 CYS HB2 H 3.13 0.017 2 57 11 11 CYS HB3 H 2.88 0.017 2 58 12 12 PHE HA H 4.95 0.017 1 59 12 12 PHE HB2 H 2.95 0.017 2 60 12 12 PHE HB3 H 2.39 0.017 2 61 12 12 PHE HD1 H 7.34 0.017 1 62 12 12 PHE HD2 H 7.34 0.017 1 63 12 12 PHE HE1 H 7.38 0.017 1 64 12 12 PHE HE2 H 7.38 0.017 1 65 12 12 PHE HZ H 7.32 0.017 1 66 13 13 PRO HA H 3.13 0.017 1 67 13 13 PRO HB2 H 1.73 0.017 2 68 13 13 PRO HB3 H 1.54 0.017 2 69 13 13 PRO HG2 H 1.08 0.017 1 70 13 13 PRO HG3 H 1.08 0.017 1 71 13 13 PRO HD2 H 3.40 0.017 2 72 13 13 PRO HD3 H 3.21 0.017 2 73 14 14 LYS HA H 3.58 0.017 1 74 14 14 LYS HB2 H 1.67 0.017 2 75 14 14 LYS HB3 H 1.37 0.017 2 76 14 14 LYS HG2 H 1.24 0.017 2 77 14 14 LYS HG3 H 1.07 0.017 2 78 14 14 LYS HE2 H 2.83 0.017 1 79 14 14 LYS HE3 H 2.83 0.017 1 80 15 15 GLU HA H 3.89 0.017 1 81 15 15 GLU HB2 H 1.90 0.017 2 82 15 15 GLU HB3 H 1.82 0.017 2 83 15 15 GLU HG2 H 2.27 0.017 2 84 15 15 GLU HG3 H 2.10 0.017 2 85 16 16 LYS HA H 3.86 0.017 1 86 16 16 LYS HB2 H 1.64 0.017 1 87 16 16 LYS HB3 H 1.64 0.017 1 88 16 16 LYS HG2 H 0.81 0.017 1 89 16 16 LYS HG3 H 0.81 0.017 1 90 16 16 LYS HD2 H 1.31 0.017 2 91 16 16 LYS HD3 H 1.04 0.017 2 92 16 16 LYS HE2 H 2.43 0.017 2 93 16 16 LYS HE3 H 2.08 0.017 2 94 17 17 ILE HA H 3.92 0.017 1 95 17 17 ILE HB H 1.70 0.017 1 96 17 17 ILE HG12 H 1.48 0.017 2 97 17 17 ILE HG13 H 1.08 0.017 2 98 17 17 ILE HG2 H 0.71 0.017 1 99 17 17 ILE HD1 H 0.76 0.017 1 100 18 18 CYS HA H 4.39 0.017 1 101 18 18 CYS HB2 H 2.82 0.017 1 102 18 18 CYS HB3 H 2.82 0.017 1 103 19 19 LEU HA H 4.34 0.017 1 104 19 19 LEU HB2 H 1.47 0.017 2 105 19 19 LEU HB3 H 1.29 0.017 2 106 19 19 LEU HG H 1.29 0.017 1 107 19 19 LEU HD1 H 0.78 0.017 2 108 20 20 PRO HA H 4.83 0.017 1 109 20 20 PRO HB2 H 2.51 0.017 2 110 20 20 PRO HB3 H 2.31 0.017 2 111 20 20 PRO HG2 H 1.92 0.017 2 112 20 20 PRO HG3 H 1.76 0.017 2 113 20 20 PRO HD2 H 3.53 0.017 2 114 20 20 PRO HD3 H 3.39 0.017 2 115 21 21 PRO HA H 4.43 0.017 1 116 21 21 PRO HB2 H 2.50 0.017 2 117 21 21 PRO HB3 H 1.98 0.017 2 118 21 21 PRO HG2 H 2.20 0.017 2 119 21 21 PRO HG3 H 2.02 0.017 2 120 21 21 PRO HD2 H 3.86 0.017 2 121 21 21 PRO HD3 H 3.82 0.017 2 122 22 22 SER HA H 4.25 0.017 1 123 22 22 SER HB2 H 4.05 0.017 2 124 22 22 SER HB3 H 3.91 0.017 2 125 23 23 SER HA H 4.05 0.017 1 126 23 23 SER HB2 H 3.80 0.017 2 127 23 23 SER HB3 H 3.77 0.017 2 128 24 24 ASP HA H 4.91 0.017 1 129 24 24 ASP HB2 H 3.24 0.017 2 130 24 24 ASP HB3 H 2.21 0.017 2 131 25 25 PHE HA H 5.03 0.017 1 132 25 25 PHE HB2 H 3.58 0.017 2 133 25 25 PHE HB3 H 2.64 0.017 2 134 25 25 PHE HD1 H 7.07 0.017 1 135 25 25 PHE HD2 H 7.07 0.017 1 136 25 25 PHE HE1 H 7.20 0.017 1 137 25 25 PHE HE2 H 7.20 0.017 1 138 26 26 GLY HA2 H 4.33 0.017 2 139 26 26 GLY HA3 H 3.94 0.017 2 140 27 27 LYS HA H 3.95 0.017 1 141 27 27 LYS HB2 H 1.91 0.017 2 142 27 27 LYS HB3 H 1.84 0.017 2 143 27 27 LYS HG2 H 1.62 0.017 2 144 27 27 LYS HG3 H 1.39 0.017 2 145 27 27 LYS HD2 H 1.80 0.017 2 146 27 27 LYS HD3 H 1.70 0.017 2 147 27 27 LYS HE2 H 3.07 0.017 2 148 27 27 LYS HE3 H 3.00 0.017 2 149 28 28 MET HA H 3.92 0.017 1 150 28 28 MET HB2 H 2.23 0.017 2 151 28 28 MET HB3 H 1.88 0.017 2 152 28 28 MET HG2 H 2.60 0.017 2 153 28 28 MET HG3 H 2.44 0.017 2 154 28 28 MET HE H 1.84 0.017 1 155 29 29 ASP HA H 4.71 0.017 1 156 29 29 ASP HB2 H 3.02 0.017 2 157 29 29 ASP HB3 H 2.42 0.017 2 158 30 30 CYS HA H 4.58 0.017 1 159 30 30 CYS HB2 H 3.17 0.017 2 160 30 30 CYS HB3 H 3.10 0.017 2 161 31 31 ARG HA H 4.14 0.017 1 162 31 31 ARG HB2 H 1.69 0.017 2 163 31 31 ARG HB3 H 1.52 0.017 2 164 31 31 ARG HG2 H 1.39 0.017 2 165 31 31 ARG HG3 H 1.35 0.017 2 166 31 31 ARG HD2 H 2.61 0.017 2 167 31 31 ARG HD3 H 2.55 0.017 2 168 32 32 TRP HA H 4.46 0.017 1 169 32 32 TRP HB2 H 3.34 0.017 2 170 32 32 TRP HB3 H 3.20 0.017 2 171 32 32 TRP HD1 H 7.32 0.017 1 172 32 32 TRP HE1 H 10.24 0.017 1 173 32 32 TRP HE3 H 7.64 0.017 1 174 32 32 TRP HZ2 H 7.50 0.017 1 175 32 32 TRP HZ3 H 7.17 0.017 1 176 32 32 TRP HH2 H 7.25 0.017 1 177 33 33 ARG HA H 3.38 0.017 1 178 33 33 ARG HB2 H 1.93 0.017 2 179 33 33 ARG HB3 H 1.82 0.017 2 180 33 33 ARG HG2 H 0.89 0.017 2 181 33 33 ARG HG3 H 0.56 0.017 2 182 33 33 ARG HD2 H 2.77 0.017 1 183 33 33 ARG HD3 H 2.77 0.017 1 184 34 34 TRP HA H 5.09 0.017 1 185 34 34 TRP HB2 H 3.43 0.017 2 186 34 34 TRP HB3 H 3.07 0.017 2 187 34 34 TRP HD1 H 7.34 0.017 1 188 34 34 TRP HE1 H 10.25 0.017 1 189 34 34 TRP HE3 H 7.04 0.017 1 190 34 34 TRP HZ2 H 7.47 0.017 1 191 34 34 TRP HZ3 H 7.18 0.017 1 192 34 34 TRP HH2 H 7.20 0.017 1 193 35 35 LYS HA H 4.82 0.017 1 194 35 35 LYS HB2 H 1.60 0.017 2 195 35 35 LYS HB3 H 1.55 0.017 2 196 35 35 LYS HG2 H 1.19 0.017 1 197 35 35 LYS HG3 H 1.19 0.017 1 198 35 35 LYS HD2 H 1.85 0.017 2 199 35 35 LYS HD3 H 1.42 0.017 2 200 35 35 LYS HE2 H 2.95 0.017 2 201 35 35 LYS HE3 H 2.76 0.017 2 202 36 36 CYS HA H 5.43 0.017 1 203 36 36 CYS HB2 H 3.42 0.017 2 204 36 36 CYS HB3 H 2.97 0.017 2 205 37 37 CYS HA H 5.40 0.017 1 206 37 37 CYS HB2 H 3.11 0.017 2 207 37 37 CYS HB3 H 3.03 0.017 2 208 38 38 LYS HA H 3.96 0.017 1 209 38 38 LYS HB2 H 1.64 0.017 1 210 38 38 LYS HB3 H 1.64 0.017 1 211 38 38 LYS HG2 H 1.55 0.017 1 212 38 38 LYS HG3 H 1.55 0.017 1 213 38 38 LYS HD2 H 3.10 0.017 1 214 38 38 LYS HD3 H 3.10 0.017 1 215 38 38 LYS HE2 H 3.11 0.017 1 216 38 38 LYS HE3 H 3.11 0.017 1 217 39 39 LYS HA H 4.16 0.017 1 218 39 39 LYS HB2 H 1.65 0.017 2 219 39 39 LYS HB3 H 1.60 0.017 2 220 39 39 LYS HG2 H 1.29 0.017 1 221 39 39 LYS HG3 H 1.29 0.017 1 222 39 39 LYS HD3 H 1.41 0.017 2 223 40 40 GLY HA2 H 4.05 0.017 1 224 40 40 GLY HA3 H 4.05 0.017 1 225 41 41 SER HA H 4.47 0.017 1 226 41 41 SER HB2 H 3.89 0.017 2 227 41 41 SER HB3 H 3.77 0.017 2 228 42 42 GLY HA2 H 3.73 0.017 2 229 42 42 GLY HA3 H 3.53 0.017 2 stop_ save_ save_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label [1H,_1H]-DQF-COSY [1H,_1H]-TOCSY [1H,_1H]-NOESY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $room_temperature _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Crotamine _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 TYR HA H 3.35 0.017 1 2 1 1 TYR HB2 H 2.68 0.017 2 3 1 1 TYR HB3 H 2.57 0.017 2 4 1 1 TYR HD1 H 6.39 0.017 1 5 1 1 TYR HD2 H 6.39 0.017 1 6 1 1 TYR HE1 H 6.65 0.017 1 7 1 1 TYR HE2 H 6.65 0.017 1 8 2 2 LYS HA H 3.56 0.017 1 9 2 2 LYS HB2 H 1.60 0.017 1 10 2 2 LYS HB3 H 1.60 0.017 1 11 2 2 LYS HG2 H 1.08 0.017 1 12 2 2 LYS HG3 H 1.08 0.017 1 13 3 3 GLN HA H 4.01 0.017 1 14 3 3 GLN HB2 H 1.84 0.017 1 15 3 3 GLN HB3 H 1.84 0.017 1 16 3 3 GLN HG2 H 2.37 0.017 2 17 3 3 GLN HG3 H 2.24 0.017 2 18 3 3 GLN HE21 H 7.45 0.017 2 19 3 3 GLN HE22 H 6.82 0.017 2 20 4 4 CYS H H 8.74 0.017 1 21 4 4 CYS HA H 4.58 0.017 1 22 4 4 CYS HB2 H 3.12 0.017 2 23 4 4 CYS HB3 H 3.08 0.017 2 24 5 5 HIS H H 9.27 0.017 1 25 5 5 HIS HA H 4.93 0.017 1 26 5 5 HIS HB2 H 3.26 0.017 2 27 5 5 HIS HB3 H 3.23 0.017 2 28 5 5 HIS HD2 H 6.95 0.017 1 29 5 5 HIS HE1 H 7.59 0.017 1 30 6 6 LYS H H 8.37 0.017 1 31 6 6 LYS HA H 4.10 0.017 1 32 6 6 LYS HB2 H 1.96 0.017 1 33 6 6 LYS HB3 H 1.96 0.017 1 34 6 6 LYS HG2 H 1.58 0.017 2 35 6 6 LYS HG3 H 1.50 0.017 2 36 6 6 LYS HD2 H 1.67 0.017 1 37 6 6 LYS HD3 H 1.67 0.017 1 38 6 6 LYS HE2 H 2.94 0.017 1 39 6 6 LYS HE3 H 2.94 0.017 1 40 7 7 LYS H H 7.42 0.017 1 41 7 7 LYS HA H 4.18 0.017 1 42 7 7 LYS HB2 H 1.73 0.017 2 43 7 7 LYS HB3 H 1.64 0.017 2 44 7 7 LYS HG2 H 1.20 0.017 1 45 7 7 LYS HG3 H 1.20 0.017 1 46 7 7 LYS HD2 H 1.35 0.017 2 47 7 7 LYS HD3 H 1.15 0.017 2 48 7 7 LYS HE2 H 2.37 0.017 2 49 7 7 LYS HE3 H 2.21 0.017 2 50 8 8 GLY H H 8.06 0.017 1 51 8 8 GLY HA2 H 4.34 0.017 2 52 8 8 GLY HA3 H 3.86 0.017 2 53 9 9 GLY H H 8.27 0.017 1 54 9 9 GLY HA2 H 4.99 0.017 2 55 9 9 GLY HA3 H 3.58 0.017 2 56 10 10 HIS H H 8.72 0.017 1 57 10 10 HIS HA H 4.67 0.017 1 58 10 10 HIS HB2 H 2.71 0.017 2 59 10 10 HIS HB3 H 2.70 0.017 2 60 10 10 HIS HD2 H 6.39 0.017 1 61 10 10 HIS HE1 H 7.46 0.017 1 62 11 11 CYS H H 8.60 0.017 1 63 11 11 CYS HA H 5.71 0.017 1 64 11 11 CYS HB2 H 3.13 0.017 2 65 11 11 CYS HB3 H 2.89 0.017 2 66 12 12 PHE H H 10.44 0.017 1 67 12 12 PHE HA H 4.95 0.017 1 68 12 12 PHE HB2 H 2.94 0.017 2 69 12 12 PHE HB3 H 2.39 0.017 2 70 12 12 PHE HD1 H 7.34 0.017 1 71 12 12 PHE HD2 H 7.34 0.017 1 72 12 12 PHE HE1 H 7.38 0.017 1 73 12 12 PHE HE2 H 7.38 0.017 1 74 12 12 PHE HZ H 7.32 0.017 1 75 13 13 PRO HA H 3.13 0.017 1 76 13 13 PRO HB2 H 1.73 0.017 2 77 13 13 PRO HB3 H 1.54 0.017 2 78 13 13 PRO HG2 H 1.08 0.017 1 79 13 13 PRO HG3 H 1.08 0.017 1 80 13 13 PRO HD2 H 3.40 0.017 2 81 13 13 PRO HD3 H 3.21 0.017 2 82 14 14 LYS H H 7.98 0.017 1 83 14 14 LYS HA H 3.58 0.017 1 84 14 14 LYS HB2 H 1.67 0.017 2 85 14 14 LYS HB3 H 1.37 0.017 2 86 14 14 LYS HG2 H 1.24 0.017 2 87 14 14 LYS HG3 H 1.07 0.017 2 88 14 14 LYS HE2 H 2.83 0.017 1 89 14 14 LYS HE3 H 2.83 0.017 1 90 15 15 GLU H H 8.65 0.017 1 91 15 15 GLU HA H 3.90 0.017 1 92 15 15 GLU HB2 H 1.90 0.017 2 93 15 15 GLU HB3 H 1.82 0.017 2 94 15 15 GLU HG2 H 2.27 0.017 2 95 15 15 GLU HG3 H 2.10 0.017 2 96 16 16 LYS H H 7.69 0.017 1 97 16 16 LYS HA H 3.86 0.017 1 98 16 16 LYS HB2 H 1.64 0.017 1 99 16 16 LYS HB3 H 1.64 0.017 1 100 16 16 LYS HG2 H 0.81 0.017 1 101 16 16 LYS HG3 H 0.81 0.017 1 102 16 16 LYS HD2 H 1.31 0.017 2 103 16 16 LYS HD3 H 1.03 0.017 2 104 16 16 LYS HE2 H 2.43 0.017 2 105 16 16 LYS HE3 H 2.08 0.017 2 106 17 17 ILE H H 8.39 0.017 1 107 17 17 ILE HA H 3.92 0.017 1 108 17 17 ILE HB H 1.70 0.017 1 109 17 17 ILE HG12 H 1.48 0.017 2 110 17 17 ILE HG13 H 1.08 0.017 2 111 17 17 ILE HG2 H 0.71 0.017 1 112 17 17 ILE HD1 H 0.76 0.017 1 113 18 18 CYS H H 8.82 0.017 1 114 18 18 CYS HA H 4.39 0.017 1 115 18 18 CYS HB2 H 2.82 0.017 1 116 18 18 CYS HB3 H 2.82 0.017 1 117 19 19 LEU H H 8.11 0.017 1 118 19 19 LEU HA H 4.34 0.017 1 119 19 19 LEU HB2 H 1.47 0.017 2 120 19 19 LEU HB3 H 1.29 0.017 2 121 19 19 LEU HG H 1.29 0.017 1 122 19 19 LEU HD1 H 0.78 0.017 2 123 20 20 PRO HA H 4.83 0.017 1 124 20 20 PRO HB2 H 2.51 0.017 2 125 20 20 PRO HB3 H 2.31 0.017 2 126 20 20 PRO HG2 H 1.92 0.017 2 127 20 20 PRO HG3 H 1.76 0.017 2 128 20 20 PRO HD2 H 3.53 0.017 2 129 20 20 PRO HD3 H 3.39 0.017 2 130 21 21 PRO HA H 4.43 0.017 1 131 21 21 PRO HB2 H 2.50 0.017 2 132 21 21 PRO HB3 H 1.98 0.017 2 133 21 21 PRO HG2 H 2.20 0.017 2 134 21 21 PRO HG3 H 2.02 0.017 2 135 21 21 PRO HD2 H 3.84 0.017 2 136 21 21 PRO HD3 H 3.82 0.017 2 137 22 22 SER H H 7.87 0.017 1 138 22 22 SER HA H 4.25 0.017 1 139 22 22 SER HB2 H 4.05 0.017 2 140 22 22 SER HB3 H 3.91 0.017 2 141 23 23 SER H H 8.56 0.017 1 142 23 23 SER HA H 4.05 0.017 1 143 23 23 SER HB2 H 3.80 0.017 2 144 23 23 SER HB3 H 3.77 0.017 2 145 24 24 ASP H H 7.35 0.017 1 146 24 24 ASP HA H 4.91 0.017 1 147 24 24 ASP HB2 H 3.24 0.017 2 148 24 24 ASP HB3 H 2.21 0.017 2 149 25 25 PHE H H 8.62 0.017 1 150 25 25 PHE HA H 5.03 0.017 1 151 25 25 PHE HB2 H 3.58 0.017 2 152 25 25 PHE HB3 H 2.63 0.017 2 153 25 25 PHE HD1 H 7.06 0.017 1 154 25 25 PHE HD2 H 7.06 0.017 1 155 25 25 PHE HE1 H 7.20 0.017 1 156 25 25 PHE HE2 H 7.20 0.017 1 157 26 26 GLY H H 8.74 0.017 1 158 26 26 GLY HA2 H 4.33 0.017 2 159 26 26 GLY HA3 H 3.94 0.017 2 160 27 27 LYS H H 8.61 0.017 1 161 27 27 LYS HA H 3.95 0.017 1 162 27 27 LYS HB2 H 1.91 0.017 2 163 27 27 LYS HB3 H 1.84 0.017 2 164 27 27 LYS HG2 H 1.62 0.017 2 165 27 27 LYS HG3 H 1.39 0.017 2 166 27 27 LYS HD2 H 1.80 0.017 2 167 27 27 LYS HD3 H 1.70 0.017 2 168 27 27 LYS HE2 H 3.07 0.017 2 169 27 27 LYS HE3 H 3.00 0.017 2 170 28 28 MET H H 8.70 0.017 1 171 28 28 MET HA H 3.92 0.017 1 172 28 28 MET HB2 H 2.23 0.017 2 173 28 28 MET HB3 H 1.84 0.017 2 174 28 28 MET HG2 H 2.60 0.017 2 175 28 28 MET HG3 H 2.44 0.017 2 176 28 28 MET HE H 1.85 0.017 1 177 29 29 ASP H H 8.92 0.017 1 178 29 29 ASP HA H 4.71 0.017 1 179 29 29 ASP HB2 H 3.02 0.017 2 180 29 29 ASP HB3 H 2.42 0.017 2 181 30 30 CYS H H 8.35 0.017 1 182 30 30 CYS HA H 4.57 0.017 1 183 30 30 CYS HB2 H 3.17 0.017 2 184 30 30 CYS HB3 H 3.10 0.017 2 185 31 31 ARG H H 8.30 0.017 1 186 31 31 ARG HA H 4.13 0.017 1 187 31 31 ARG HB2 H 1.69 0.017 2 188 31 31 ARG HB3 H 1.50 0.017 2 189 31 31 ARG HG2 H 1.39 0.017 2 190 31 31 ARG HG3 H 1.35 0.017 2 191 31 31 ARG HD2 H 2.60 0.017 2 192 31 31 ARG HD3 H 2.55 0.017 2 193 32 32 TRP H H 8.23 0.017 1 194 32 32 TRP HA H 4.46 0.017 1 195 32 32 TRP HB2 H 3.34 0.017 2 196 32 32 TRP HB3 H 3.20 0.017 2 197 32 32 TRP HD1 H 7.32 0.017 1 198 32 32 TRP HE1 H 10.24 0.017 1 199 32 32 TRP HE3 H 7.64 0.017 1 200 32 32 TRP HZ2 H 7.50 0.017 1 201 32 32 TRP HZ3 H 7.17 0.017 1 202 32 32 TRP HH2 H 7.25 0.017 1 203 33 33 ARG H H 8.38 0.017 1 204 33 33 ARG HA H 3.39 0.017 1 205 33 33 ARG HB2 H 1.94 0.017 2 206 33 33 ARG HB3 H 1.82 0.017 2 207 33 33 ARG HG2 H 0.90 0.017 2 208 33 33 ARG HG3 H 0.58 0.017 2 209 33 33 ARG HD2 H 2.77 0.017 1 210 33 33 ARG HD3 H 2.77 0.017 1 211 34 34 TRP H H 8.99 0.017 1 212 34 34 TRP HA H 5.08 0.017 1 213 34 34 TRP HB2 H 3.41 0.017 2 214 34 34 TRP HB3 H 3.07 0.017 2 215 34 34 TRP HD1 H 7.34 0.017 1 216 34 34 TRP HE1 H 10.25 0.017 1 217 34 34 TRP HE3 H 7.04 0.017 1 218 34 34 TRP HZ2 H 7.47 0.017 1 219 34 34 TRP HZ3 H 7.18 0.017 1 220 34 34 TRP HH2 H 7.20 0.017 1 221 35 35 LYS H H 10.06 0.017 1 222 35 35 LYS HA H 4.82 0.017 1 223 35 35 LYS HB2 H 1.60 0.017 2 224 35 35 LYS HB3 H 1.55 0.017 2 225 35 35 LYS HG2 H 1.19 0.017 1 226 35 35 LYS HG3 H 1.19 0.017 1 227 35 35 LYS HD2 H 1.84 0.017 2 228 35 35 LYS HD3 H 1.42 0.017 2 229 35 35 LYS HE2 H 2.95 0.017 2 230 35 35 LYS HE3 H 2.76 0.017 2 231 36 36 CYS H H 9.03 0.017 1 232 36 36 CYS HA H 5.41 0.017 1 233 36 36 CYS HB2 H 3.42 0.017 2 234 36 36 CYS HB3 H 2.97 0.017 2 235 37 37 CYS H H 9.29 0.017 1 236 37 37 CYS HA H 5.40 0.017 1 237 37 37 CYS HB2 H 3.12 0.017 2 238 37 37 CYS HB3 H 3.02 0.017 2 239 38 38 LYS H H 8.36 0.017 1 240 38 38 LYS HA H 3.96 0.017 1 241 38 38 LYS HB2 H 1.64 0.017 1 242 38 38 LYS HB3 H 1.64 0.017 1 243 38 38 LYS HG2 H 1.55 0.017 1 244 38 38 LYS HG3 H 1.55 0.017 1 245 38 38 LYS HD2 H 3.10 0.017 1 246 38 38 LYS HD3 H 3.10 0.017 1 247 38 38 LYS HE2 H 3.11 0.017 1 248 38 38 LYS HE3 H 3.11 0.017 1 249 39 39 LYS H H 8.69 0.017 1 250 39 39 LYS HA H 4.17 0.017 1 251 39 39 LYS HB2 H 1.66 0.017 2 252 39 39 LYS HB3 H 1.60 0.017 2 253 39 39 LYS HG2 H 1.29 0.017 1 254 39 39 LYS HG3 H 1.29 0.017 1 255 39 39 LYS HD3 H 1.41 0.017 2 256 40 40 GLY H H 8.79 0.017 1 257 40 40 GLY HA2 H 4.05 0.017 1 258 40 40 GLY HA3 H 4.05 0.017 1 259 41 41 SER H H 8.24 0.017 1 260 41 41 SER HA H 4.47 0.017 1 261 41 41 SER HB2 H 3.89 0.017 2 262 41 41 SER HB3 H 3.77 0.017 2 263 42 42 GLY H H 7.95 0.017 1 264 42 42 GLY HA2 H 3.73 0.017 2 265 42 42 GLY HA3 H 3.53 0.017 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $room_temperature _Spectrometer_frequency_1H 600 _Mol_system_component_name Crotamine _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHAHB 4 CYS HA 4 CYS HB2 6.7 . . 2.4 2 3JHNHA 8 GLY HA2 8 GLY H 9.0 . . 2.2 3 3JHNHA 8 GLY HA3 8 GLY H 6.8 . . 2.8 4 3JHAHB 10 HIS HA 10 HIS HB2 1.3 . . 1.7 5 3JHAHB 10 HIS HA 10 HIS HB3 7.7 . . 1.6 6 3JHAHB 11 CYS HA 11 CYS HB2 1.3 . . 2.4 7 3JHAHB 14 LYS HA 14 LYS HB2 6.5 . . 1.0 8 3JHAHB 17 ILE HA 17 ILE HB 6.4 . . 1.8 9 3JHAHB 19 LEU HA 19 LEU HB3 1.1 . . 0.6 10 3JHAHB 25 PHE HA 25 PHE HB2 5.0 . . 1.5 11 3JHNHA 26 GLY HA2 26 GLY H 3.6 . . 2.4 12 3JHNHA 26 GLY HA3 26 GLY H 3.7 . . 2.0 13 3JHAHB 28 MET HA 28 MET HB2 0.8 . . 0.6 14 3JHAHB 28 MET HA 28 MET HB3 0.6 . . 1.2 15 3JHAHB 32 TRP HA 32 TRP HB2 5.8 . . 1.0 16 3JHAHB 32 TRP HA 32 TRP HB3 11.9 . . 1.5 17 3JHAHB 36 CYS HA 36 CYS HB3 2.7 . . 2.0 18 3JHAHB 37 CYS HA 37 CYS HB2 2.1 . . 1.9 19 3JHAHB 41 SER HA 41 SER HB2 6.9 . . 1.2 20 3JHAHB 41 SER HA 41 SER HB3 0.1 . . 1.8 21 3JHNHA 42 GLY H 42 GLY HA2 5.6 . . 3.9 22 3JHNHA 42 GLY H 42 GLY HA3 3.8 . . 6.6 stop_ save_