data_6288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF NTX-1, A LONG NEUROTOXIN FROM THE VENOM OF THE ASIAN COBRA, 20 STRUCTURES ; _BMRB_accession_number 6288 _BMRB_flat_file_name bmr6288.str _Entry_type original _Submission_date 2004-08-12 _Accession_date 2004-08-12 _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 Sarbolouki Mohammad N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 366 "coupling constants" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-03 original author . stop_ _Original_release_date 2005-01-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of long neurotoxin NTX-1 from the venom of Naja naja oxiana by 2D-NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15606783 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Talebzadeh-Farooji M. . . 2 Amininasab M. . . 3 Elmi M. M. . 4 Naderi-Manesh H. . . 5 Sarbolouki Mohammad N. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 271 _Journal_issue 23-24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4950 _Page_last 4957 _Year 2004 _Details . loop_ _Keyword 'long neurotoxin' venom stop_ save_ ################################## # Molecular system description # ################################## save_system_NTX-1 _Saveframe_category molecular_system _Mol_system_name 'Neurotoxin I' _Abbreviation_common NTX-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurotoxin I' $NTX-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function ; Produces peripheral paralysis by blocking neuromuscular transmission at the postsynaptic site. Binds to muscular and neuronal (only alpha-7 alpha-8 alpha-9) nicotinic acetylcholine receptors (By similarity). ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NTX-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neurotoxin I' _Abbreviation_common NTX-1 _Molecular_mass 8031 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; ITCYKTPIPITSETCAPGQN LCYTKTWCDAWCGSRGKVIE LGCAATCPTVESYQDIKCCS TDDCNPHPKQKRP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 ILE 2 6 THR 3 7 CYS 4 8 TYR 5 9 LYS 6 10 THR 7 11 PRO 8 12 ILE 9 13 PRO 10 14 ILE 11 15 THR 12 16 SER 13 17 GLU 14 18 THR 15 19 CYS 16 20 ALA 17 21 PRO 18 22 GLY 19 23 GLN 20 24 ASN 21 25 LEU 22 26 CYS 23 27 TYR 24 28 THR 25 29 LYS 26 30 THR 27 31 TRP 28 32 CYS 29 33 ASP 30 34 ALA 31 35 TRP 32 36 CYS 33 37 GLY 34 38 SER 35 39 ARG 36 40 GLY 37 41 LYS 38 42 VAL 39 43 ILE 40 44 GLU 41 45 LEU 42 46 GLY 43 47 CYS 44 48 ALA 45 49 ALA 46 50 THR 47 51 CYS 48 52 PRO 49 53 THR 50 54 VAL 51 55 GLU 52 56 SER 53 57 TYR 54 58 GLN 55 59 ASP 56 60 ILE 57 61 LYS 58 62 CYS 59 63 CYS 60 64 SER 61 65 THR 62 66 ASP 63 67 ASP 64 68 CYS 65 69 ASN 66 70 PRO 67 71 HIS 68 72 PRO 69 73 LYS 70 74 GLN 71 75 LYS 72 76 ARG 73 77 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1NTN "The Crystal Structure Of Neurotoxin-I From Naja Naja Oxiana At 1.9 Angstroms Resolution" 100.00 72 97.26 98.63 2.17e-41 PDB 1W6B "Solution Nmr Structure Of A Long Neurotoxin From The Venom Of The Asian Cobra, 20 Structures" 100.00 73 100.00 100.00 1.59e-44 SP P01382 "RecName: Full=Alpha-elapitoxin-Nno2a; Short=Alpha-EPTX-Nno2a; AltName: Full=Long neurotoxin 1; AltName: Full=Neurotoxin I; AltN" 100.00 73 100.00 100.00 1.59e-44 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 _Secretion $NTX-1 'Asian Cobra' 35670 Eukaryota Metazoa Naja naja oxiana 'venom gland' 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 $NTX-1 'purified from the natural source' . . . . . 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 $NTX-1 3.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_Xeasy _Saveframe_category software _Name XEASY _Version . loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_H1-H1_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 TOCSY' _Sample_label $sample_1 save_ save_H1-H1_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 COSY' _Sample_label $sample_1 save_ save_H1-C13_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-C13 HSQC' _Sample_label $sample_1 save_ save_H1-H1_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-C13 HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'H1-H1 NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_EX-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.2 0.2 pH temperature 293 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $EX-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Neurotoxin I' _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 ILE HA H 4.259 0.006 . 2 . 1 ILE HB H 1.881 0.004 . 3 . 1 ILE HG2 H 0.837 0.004 . 4 . 1 ILE HG12 H 1.236 0.006 . 5 . 1 ILE HG13 H 1.491 0.007 . 6 . 1 ILE HD1 H 0.669 0.003 . 7 . 2 THR H H 7.625 0.005 . 8 . 2 THR HA H 5.126 0.005 . 9 . 2 THR HB H 3.612 0.008 . 10 . 2 THR HG2 H 0.901 0.005 . 11 . 3 CYS H H 8.512 0.004 . 12 . 3 CYS HA H 5.005 0.003 . 13 . 3 CYS HB2 H 2.395 0.003 . 14 . 3 CYS HB3 H 3.022 0.004 . 15 . 4 TYR H H 9.156 0.007 . 16 . 4 TYR HA H 4.927 0.008 . 17 . 4 TYR HB2 H 2.547 0.003 . 18 . 4 TYR HB3 H 2.713 0.002 . 19 . 4 TYR HD1 H 6.755 0.004 . 20 . 5 LYS H H 8.608 0.005 . 21 . 5 LYS HA H 4.940 0.006 . 22 . 5 LYS HB2 H 1.755 0.004 . 23 . 5 LYS HB3 H 1.915 0.003 . 24 . 5 LYS HG2 H 1.493 0.005 . 25 . 5 LYS HD2 H 1.658 0.001 . 26 . 6 THR H H 7.827 0.002 . 27 . 6 THR HA H 4.387 0.002 . 28 . 6 THR HG2 H 1.307 0.004 . 29 . 7 PRO HA H 4.757 0.003 . 30 . 7 PRO HB2 H 2.302 0.005 . 31 . 7 PRO HB3 H 2.530 0.006 . 32 . 7 PRO HG2 H 1.796 0.004 . 33 . 7 PRO HG3 H 1.954 0.004 . 34 . 7 PRO HD2 H 3.584 0.004 . 35 . 7 PRO HD3 H 3.666 0.007 . 36 . 8 ILE H H 7.838 0.003 . 37 . 8 ILE HA H 4.196 0.004 . 38 . 8 ILE HB H 1.853 0.007 . 39 . 8 ILE HG2 H 1.013 0.004 . 40 . 8 ILE HG12 H 1.257 0.005 . 41 . 8 ILE HG13 H 1.612 0.005 . 42 . 8 ILE HD1 H 0.900 0.002 . 43 . 9 PRO HA H 4.575 0.004 . 44 . 9 PRO HB2 H 2.081 0.004 . 45 . 9 PRO HB3 H 2.352 0.003 . 46 . 9 PRO HG2 H 1.839 0.006 . 47 . 9 PRO HG3 H 1.897 0.000 . 48 . 9 PRO HD3 H 2.345 0.000 . 49 . 9 PRO HD2 H 3.616 0.004 . 50 . 10 ILE H H 8.589 0.005 . 51 . 10 ILE HA H 4.283 0.006 . 52 . 10 ILE HB H 1.747 0.005 . 53 . 10 ILE HG2 H 0.889 0.004 . 54 . 10 ILE HG12 H 1.015 0.004 . 55 . 10 ILE HG13 H 1.194 0.002 . 56 . 10 ILE HD1 H 0.699 0.005 . 57 . 11 THR H H 7.944 0.005 . 58 . 11 THR HA H 4.806 0.000 . 59 . 11 THR HB H 4.236 0.006 . 60 . 11 THR HG2 H 1.280 0.004 . 61 . 12 SER H H 8.519 0.005 . 62 . 12 SER HA H 4.808 0.002 . 63 . 12 SER HB2 H 3.323 0.003 . 64 . 12 SER HB3 H 3.510 0.003 . 65 . 13 GLU H H 8.966 0.006 . 66 . 13 GLU HA H 4.814 0.004 . 67 . 13 GLU HB2 H 1.789 0.004 . 68 . 13 GLU HB3 H 2.054 0.003 . 69 . 13 GLU HG2 H 2.379 0.006 . 70 . 14 THR H H 8.721 0.002 . 71 . 14 THR HA H 4.327 0.006 . 72 . 14 THR HB H 4.007 0.009 . 73 . 14 THR HG2 H 1.286 0.004 . 74 . 15 CYS H H 8.630 0.005 . 75 . 15 CYS HA H 4.713 0.002 . 76 . 15 CYS HB2 H 2.991 0.008 . 77 . 15 CYS HB3 H 3.577 0.004 . 78 . 16 ALA H H 8.162 0.003 . 79 . 16 ALA HA H 4.511 0.005 . 80 . 16 ALA HB H 1.320 0.006 . 81 . 17 PRO HA H 4.315 0.001 . 82 . 17 PRO HB2 H 2.160 0.005 . 83 . 17 PRO HB3 H 2.334 0.006 . 84 . 17 PRO HG2 H 1.860 0.004 . 85 . 17 PRO HG3 H 2.028 0.005 . 86 . 17 PRO HD2 H 3.599 0.005 . 87 . 17 PRO HD3 H 3.889 0.004 . 88 . 18 GLY H H 8.852 0.003 . 89 . 18 GLY HA2 H 3.684 0.007 . 90 . 18 GLY HA3 H 4.264 0.007 . 91 . 19 GLN H H 8.023 0.002 . 92 . 19 GLN HA H 4.252 0.003 . 93 . 19 GLN HB2 H 1.545 0.006 . 94 . 19 GLN HB3 H 1.940 0.007 . 95 . 19 GLN HG2 H 2.305 0.002 . 96 . 19 GLN HG3 H 2.629 0.007 . 97 . 19 GLN HE21 H 6.782 0.001 . 98 . 19 GLN HE22 H 7.579 0.001 . 99 . 20 ASN H H 7.934 0.002 . 100 . 20 ASN HA H 4.978 0.003 . 101 . 20 ASN HB2 H 2.682 0.001 . 102 . 20 ASN HB3 H 2.959 0.005 . 103 . 20 ASN HD21 H 6.972 0.004 . 104 . 20 ASN HD22 H 7.523 0.004 . 105 . 21 LEU H H 8.290 0.004 . 106 . 21 LEU HA H 5.138 0.004 . 107 . 21 LEU HB2 H 1.677 0.003 . 108 . 21 LEU HG H 1.538 0.003 . 109 . 21 LEU HD1 H 0.718 0.007 . 110 . 21 LEU HD2 H 0.797 0.003 . 111 . 22 CYS H H 8.882 0.003 . 112 . 22 CYS HA H 6.012 0.003 . 113 . 22 CYS HB2 H 2.875 0.007 . 114 . 22 CYS HB3 H 3.258 0.006 . 115 . 23 TYR H H 8.837 0.004 . 116 . 23 TYR HA H 5.963 0.006 . 117 . 23 TYR HB2 H 2.732 0.003 . 118 . 23 TYR HB3 H 2.982 0.005 . 119 . 23 TYR HE1 H 6.677 0.004 . 120 . 23 TYR HD1 H 6.647 0.006 . 121 . 24 THR H H 8.598 0.007 . 122 . 24 THR HA H 4.922 0.006 . 123 . 24 THR HB H 3.993 0.005 . 124 . 24 THR HG2 H 1.100 0.005 . 125 . 25 LYS H H 10.031 0.004 . 126 . 25 LYS HA H 5.749 0.004 . 127 . 25 LYS HB2 H 2.278 0.007 . 128 . 25 LYS HG2 H 1.530 0.005 . 129 . 25 LYS HD2 H 1.789 0.003 . 130 . 25 LYS HZ H 7.562 0.006 . 131 . 26 THR H H 9.097 0.003 . 132 . 26 THR HA H 5.899 0.003 . 133 . 26 THR HB H 4.065 0.006 . 134 . 26 THR HG2 H 1.176 0.005 . 135 . 27 TRP H H 8.616 0.007 . 136 . 27 TRP HA H 5.157 0.004 . 137 . 27 TRP HB2 H 3.441 0.003 . 138 . 27 TRP HB3 H 3.906 0.008 . 139 . 27 TRP HD1 H 7.194 0.006 . 140 . 27 TRP HE3 H 6.762 0.000 . 141 . 27 TRP HE1 H 10.499 0.001 . 142 . 27 TRP HZ3 H 7.163 0.003 . 143 . 27 TRP HZ2 H 7.541 0.001 . 144 . 27 TRP HH2 H 6.777 0.001 . 145 . 28 CYS H H 9.219 0.004 . 146 . 28 CYS HA H 5.063 0.003 . 147 . 28 CYS HB2 H 3.052 0.005 . 148 . 28 CYS HB3 H 3.349 0.004 . 149 . 29 ASP H H 8.429 0.003 . 150 . 29 ASP HA H 4.862 0.005 . 151 . 29 ASP HB2 H 2.833 0.006 . 152 . 29 ASP HB3 H 3.139 0.007 . 153 . 30 ALA H H 8.230 0.003 . 154 . 30 ALA HA H 4.002 0.003 . 155 . 30 ALA HB H 0.973 0.004 . 156 . 31 TRP H H 8.069 0.004 . 157 . 31 TRP HA H 4.762 0.000 . 158 . 31 TRP HB2 H 3.236 0.005 . 159 . 31 TRP HB3 H 3.483 0.006 . 160 . 31 TRP HD1 H 7.227 0.004 . 161 . 31 TRP HE3 H 7.616 0.005 . 162 . 31 TRP HE1 H 10.126 0.003 . 163 . 31 TRP HZ2 H 7.503 0.005 . 164 . 32 CYS H H 8.002 0.002 . 165 . 32 CYS HA H 4.212 0.008 . 166 . 32 CYS HB2 H 3.161 0.004 . 167 . 32 CYS HB3 H 3.478 0.008 . 168 . 33 GLY H H 8.720 0.003 . 169 . 33 GLY HA2 H 3.883 0.009 . 170 . 34 SER H H 7.960 0.004 . 171 . 34 SER HA H 4.620 0.001 . 172 . 34 SER HB2 H 3.918 0.002 . 173 . 34 SER HB3 H 3.983 0.006 . 174 . 35 ARG H H 8.400 0.004 . 175 . 35 ARG HA H 4.538 0.005 . 176 . 35 ARG HB2 H 1.897 0.009 . 177 . 35 ARG HB3 H 1.988 0.005 . 178 . 35 ARG HG2 H 1.662 0.007 . 179 . 35 ARG HG3 H 1.804 0.005 . 180 . 35 ARG HD2 H 3.078 0.002 . 181 . 35 ARG HE H 7.004 0.003 . 182 . 36 GLY H H 7.772 0.002 . 183 . 36 GLY HA2 H 3.934 0.007 . 184 . 36 GLY HA3 H 4.266 0.002 . 185 . 37 LYS H H 8.188 0.005 . 186 . 37 LYS HA H 4.268 0.004 . 187 . 37 LYS HB2 H 1.495 0.004 . 188 . 37 LYS HB3 H 1.659 0.002 . 189 . 37 LYS HG2 H 1.243 0.008 . 190 . 37 LYS HG3 H 1.336 0.000 . 191 . 37 LYS HD2 H 1.766 0.000 . 192 . 38 VAL H H 8.605 0.005 . 193 . 38 VAL HA H 3.667 0.005 . 194 . 38 VAL HB H 0.406 0.004 . 195 . 38 VAL HG1 H 0.334 0.003 . 196 . 38 VAL HG2 H 0.537 0.003 . 197 . 39 ILE H H 7.624 0.004 . 198 . 39 ILE HA H 4.941 0.004 . 199 . 39 ILE HB H 1.511 0.007 . 200 . 39 ILE HG2 H 0.600 0.005 . 201 . 39 ILE HG12 H 0.905 0.007 . 202 . 39 ILE HG13 H 1.295 0.009 . 203 . 39 ILE HD1 H 0.536 0.005 . 204 . 40 GLU H H 9.421 0.004 . 205 . 40 GLU HA H 4.907 0.003 . 206 . 40 GLU HB2 H 2.242 0.005 . 207 . 40 GLU HB3 H 2.416 0.008 . 208 . 40 GLU HG2 H 2.599 0.008 . 209 . 41 LEU H H 8.625 0.003 . 210 . 41 LEU HA H 5.135 0.004 . 211 . 41 LEU HB2 H 1.596 0.005 . 212 . 41 LEU HG H 1.497 0.008 . 213 . 41 LEU HD1 H 0.825 0.004 . 214 . 41 LEU HD2 H 1.011 0.003 . 215 . 42 GLY H H 6.529 0.003 . 216 . 42 GLY HA2 H 3.877 0.009 . 217 . 42 GLY HA3 H 4.236 0.002 . 218 . 43 CYS H H 8.254 0.008 . 219 . 43 CYS HA H 5.671 0.006 . 220 . 43 CYS HB2 H 2.854 0.009 . 221 . 43 CYS HB3 H 3.171 0.008 . 222 . 44 ALA H H 9.416 0.004 . 223 . 44 ALA HA H 4.659 0.003 . 224 . 44 ALA HB H 1.475 0.004 . 225 . 45 ALA H H 8.836 0.005 . 226 . 45 ALA HA H 4.857 0.003 . 227 . 45 ALA HB H 1.536 0.005 . 228 . 46 THR H H 7.474 0.004 . 229 . 46 THR HA H 4.334 0.002 . 230 . 46 THR HB H 3.994 0.006 . 231 . 46 THR HG2 H 1.139 0.005 . 232 . 47 CYS H H 9.097 0.004 . 233 . 47 CYS HA H 4.613 0.004 . 234 . 47 CYS HB2 H 2.945 0.000 . 235 . 48 PRO HA H 4.163 0.004 . 236 . 48 PRO HB2 H 1.490 0.008 . 237 . 48 PRO HB3 H 2.078 0.003 . 238 . 48 PRO HG2 H 0.906 0.006 . 239 . 48 PRO HG3 H 1.401 0.006 . 240 . 48 PRO HD2 H 3.118 0.006 . 241 . 48 PRO HD3 H 3.782 0.004 . 242 . 49 THR H H 7.946 0.004 . 243 . 49 THR HA H 4.245 0.009 . 244 . 49 THR HB H 4.045 0.003 . 245 . 49 THR HG2 H 1.182 0.003 . 246 . 50 VAL H H 8.279 0.005 . 247 . 50 VAL HA H 4.501 0.005 . 248 . 50 VAL HB H 2.335 0.003 . 249 . 50 VAL HG1 H 0.669 0.003 . 250 . 50 VAL HG2 H 0.729 0.007 . 251 . 51 GLU H H 7.718 0.003 . 252 . 51 GLU HA H 4.378 0.003 . 253 . 51 GLU HB2 H 0.976 0.004 . 254 . 51 GLU HG2 H 2.022 0.006 . 255 . 51 GLU HG3 H 2.322 0.005 . 256 . 52 SER H H 8.672 0.003 . 257 . 52 SER HA H 4.123 0.005 . 258 . 52 SER HB2 H 3.887 0.005 . 259 . 52 SER HB3 H 3.919 0.002 . 260 . 53 TYR HA H 4.744 0.002 . 261 . 53 TYR HB2 H 3.012 0.004 . 262 . 53 TYR HB3 H 3.467 0.000 . 263 . 53 TYR HE1 H 6.638 0.005 . 264 . 53 TYR HD1 H 7.108 0.003 . 265 . 54 GLN H H 7.732 0.004 . 266 . 54 GLN HA H 5.015 0.005 . 267 . 54 GLN HB2 H 1.319 0.004 . 268 . 54 GLN HB3 H 1.621 0.008 . 269 . 54 GLN HG2 H 2.034 0.005 . 270 . 54 GLN HE21 H 6.438 0.003 . 271 . 54 GLN HE22 H 7.004 0.002 . 272 . 55 ASP H H 8.874 0.005 . 273 . 55 ASP HA H 5.145 0.004 . 274 . 55 ASP HB2 H 2.836 0.003 . 275 . 55 ASP HB3 H 2.907 0.005 . 276 . 56 ILE H H 8.702 0.005 . 277 . 56 ILE HA H 5.527 0.002 . 278 . 56 ILE HB H 1.610 0.005 . 279 . 56 ILE HG13 H 0.944 0.006 . 280 . 56 ILE HG12 H 1.406 0.005 . 281 . 56 ILE HD1 H 0.733 0.005 . 282 . 57 LYS H H 8.366 0.005 . 283 . 57 LYS HA H 4.770 0.002 . 284 . 57 LYS HB2 H 1.767 0.000 . 285 . 57 LYS HB3 H 1.823 0.008 . 286 . 57 LYS HG2 H 1.394 0.000 . 287 . 57 LYS HG3 H 1.449 0.000 . 288 . 58 CYS H H 9.665 0.003 . 289 . 58 CYS HA H 5.779 0.005 . 290 . 58 CYS HB2 H 3.060 0.006 . 291 . 58 CYS HB3 H 3.784 0.004 . 292 . 59 CYS H H 9.225 0.003 . 293 . 59 CYS HA H 5.138 0.008 . 294 . 59 CYS HB2 H 3.309 0.007 . 295 . 59 CYS HB3 H 3.603 0.005 . 296 . 60 SER H H 8.899 0.008 . 297 . 60 SER HA H 5.001 0.006 . 298 . 60 SER HB2 H 3.790 0.005 . 299 . 60 SER HB3 H 4.237 0.003 . 300 . 61 THR H H 7.554 0.002 . 301 . 61 THR HA H 4.754 0.004 . 302 . 61 THR HB H 4.292 0.000 . 303 . 61 THR HG2 H 1.192 0.002 . 304 . 62 ASP H H 9.855 0.005 . 305 . 62 ASP HA H 3.879 0.006 . 306 . 62 ASP HB2 H 2.630 0.001 . 307 . 62 ASP HB3 H 3.175 0.005 . 308 . 63 ASP H H 7.555 0.005 . 309 . 63 ASP HA H 4.584 0.003 . 310 . 63 ASP HB2 H 3.526 0.003 . 311 . 63 ASP HB3 H 3.710 0.002 . 312 . 64 CYS H H 8.557 0.001 . 313 . 64 CYS HA H 4.750 0.002 . 314 . 64 CYS HB2 H 2.431 0.002 . 315 . 64 CYS HB3 H 2.614 0.004 . 316 . 65 ASN H H 9.172 0.008 . 317 . 65 ASN HA H 4.911 0.006 . 318 . 65 ASN HB2 H 2.154 0.005 . 319 . 65 ASN HD21 H 7.113 0.004 . 320 . 65 ASN HD22 H 7.771 0.004 . 321 . 66 PRO HA H 3.824 0.003 . 322 . 66 PRO HB2 H 1.898 0.003 . 323 . 66 PRO HB3 H 1.985 0.003 . 324 . 66 PRO HG2 H 1.683 0.006 . 325 . 66 PRO HG3 H 1.757 0.006 . 326 . 66 PRO HD2 H 3.461 0.004 . 327 . 66 PRO HD3 H 3.624 0.003 . 328 . 67 HIS H H 8.213 0.005 . 329 . 67 HIS HA H 4.289 0.004 . 330 . 67 HIS HB2 H 2.791 0.006 . 331 . 67 HIS HB3 H 2.943 0.004 . 332 . 67 HIS HD2 H 6.920 0.003 . 333 . 67 HIS HE1 H 8.704 0.004 . 334 . 68 PRO HA H 4.384 0.001 . 335 . 68 PRO HB2 H 2.303 0.001 . 336 . 68 PRO HB3 H 2.933 0.003 . 337 . 68 PRO HG2 H 1.807 0.003 . 338 . 68 PRO HG3 H 1.908 0.008 . 339 . 68 PRO HD2 H 3.647 0.007 . 340 . 69 LYS H H 8.660 0.002 . 341 . 69 LYS HA H 4.282 0.000 . 342 . 69 LYS HB2 H 1.732 0.000 . 343 . 69 LYS HB3 H 1.794 0.000 . 344 . 69 LYS HG2 H 1.441 0.000 . 345 . 69 LYS HD2 H 1.692 0.000 . 346 . 70 GLN H H 8.493 0.002 . 347 . 70 GLN HA H 4.339 0.008 . 348 . 70 GLN HB2 H 1.967 0.002 . 349 . 70 GLN HB3 H 2.048 0.000 . 350 . 70 GLN HG2 H 2.331 0.004 . 351 . 71 LYS H H 8.435 0.003 . 352 . 71 LYS HA H 4.611 0.000 . 353 . 71 LYS HB2 H 1.716 0.000 . 354 . 71 LYS HB3 H 1.766 0.000 . 355 . 71 LYS HG2 H 1.432 0.000 . 356 . 71 LYS HD2 H 1.863 0.000 . 357 . 72 ARG H H 8.493 0.001 . 358 . 72 ARG HA H 4.285 0.000 . 359 . 72 ARG HB2 H 1.741 0.000 . 360 . 72 ARG HB3 H 1.782 0.000 . 361 . 72 ARG HG2 H 1.424 0.000 . 362 . 72 ARG HG3 H 1.670 0.000 . 363 . 73 PRO HA H 4.359 0.000 . 364 . 73 PRO HB2 H 1.999 0.000 . 365 . 73 PRO HD2 H 3.661 0.000 . 366 . 73 PRO HD3 H 3.803 0.000 . stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $EX-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Neurotoxin I' _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 3JHNHA 2 THR H 2 THR HA 8.96 . . . 2 3JHNHA 3 CYS H 3 CYS HA 9.10 . . . 3 3JHNHA 6 THR H 6 THR HA 4.86 . . . 4 3JHNHA 12 SER H 12 SER HA 10.58 . . . 5 3JHNHA 13 GLU H 13 GLU HA 8.91 . . . 6 3JHNHA 15 CYS H 15 CYS HA 3.66 . . . 7 3JHNHA 29 ASP H 29 ASP HA 8.37 . . . 8 3JHNHA 30 ALA H 30 ALA HA 5.45 . . . 9 3JHNHA 32 CYS H 32 CYS HA 5.44 . . . 10 3JHNHA 35 ARG H 35 ARG HA 7.51 . . . 11 3JHNHA 39 ILE H 39 ILE HA 10.20 . . . 12 3JHNHA 43 CYS H 43 CYS HA 10.66 . . . 13 3JHNHA 47 CYS H 47 CYS HA 5.70 . . . 14 3JHNHA 50 VAL H 50 VAL HA 10.30 . . . 15 3JHNHA 51 GLU H 51 GLU HA 8.72 . . . 16 3JHNHA 54 GLN H 54 GLN HA 8.85 . . . 17 3JHNHA 56 ILE H 56 ILE HA 8.28 . . . 18 3JHNHA 57 LYS H 57 LYS HA 7.67 . . . 19 3JHNHA 63 ASP H 63 ASP HA 6.03 . . . 20 3JHNHA 69 LYS H 69 LYS HA 5.22 . . . 21 3JHNHA 70 GLN H 70 GLN HA 4.19 . . . stop_ save_