data_5672 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Automatic assignment of NOESY Cross peaks and determination of the protein structure of a new world scorpion neurotoxin Using NOAH/DIAMOD ; _BMRB_accession_number 5672 _BMRB_flat_file_name bmr5672.str _Entry_type original _Submission_date 2003-01-23 _Accession_date 2003-01-23 _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 Xu Y. . . 2 Jablonsky M. J. . 3 Jackson P. L. . 4 Krishna N. R. . 5 Braun W. . . 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" 313 "coupling constants" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-07 original author . stop_ _Original_release_date 2003-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Automatic Assignment of NOESY Cross Peaks and Determination of the Protein Structure of a New World Scorpion Neurotoxin Using NOAH/DIAMOD ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21065343 _PubMed_ID 11133274 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Y. . . 2 Jablonsky M. J. . 3 Jackson P. L. . 4 Braun W W . 5 Krishna N. R. . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_volume 148 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35 _Page_last 46 _Year 2001 _Details . loop_ _Keyword 'Automated peak assignment' DIAMOD FANTOM 'NEW WORLD TOXIN' NOAH 'SCORPION NEUROTOXIN' stop_ save_ ################################## # Molecular system description # ################################## save_system_Neurotoxin_5 _Saveframe_category molecular_system _Mol_system_name 'Neurotoxin 5' _Abbreviation_common 'Neurotoxin 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurotoxin 5' $Neurotoxin_5 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neurotoxin_5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neurotoxin 5' _Abbreviation_common 'Neurotoxin 5' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; KDGYPVDSKGCKLSCVANNY CDNQCKMKKASGGMCYAMSC YCEGLPENAKVSDSATNICG ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASP 3 GLY 4 TYR 5 PRO 6 VAL 7 ASP 8 SER 9 LYS 10 GLY 11 CYS 12 LYS 13 LEU 14 SER 15 CYS 16 VAL 17 ALA 18 ASN 19 ASN 20 TYR 21 CYS 22 ASP 23 ASN 24 GLN 25 CYS 26 LYS 27 MET 28 LYS 29 LYS 30 ALA 31 SER 32 GLY 33 GLY 34 MET 35 CYS 36 TYR 37 ALA 38 MET 39 SER 40 CYS 41 TYR 42 CYS 43 GLU 44 GLY 45 LEU 46 PRO 47 GLU 48 ASN 49 ALA 50 LYS 51 VAL 52 SER 53 ASP 54 SER 55 ALA 56 THR 57 ASN 58 ILE 59 CYS 60 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5029 CsE-v5 100.00 60 98.33 98.33 9.54e-33 PDB 1I6F "Nmr Solution Structure Of The Insect-Specific Neurotoxin Variant 5 (Cse-V5) From The Scorpion Centruroides Sculpturatus Ewing" 100.00 60 98.33 98.33 9.54e-33 PDB 1I6G "Nmr Solution Structure Of The Insect-Specific Neurotoxin Variant 5 (Cse-V5) From The Scorpion Centruroides Sculpturatus Ewing" 100.00 60 98.33 98.33 9.54e-33 PDB 1NH5 "Automatic Assignment Of Nmr Data And Determination Of The Protein Structure Of A New World Scorpion Neurotoxin Using Noah/diamo" 100.00 60 98.33 98.33 9.54e-33 PIR C23727 "neurotoxin V-5 - bark scorpion" 98.33 59 98.31 98.31 5.07e-32 SP P58779 "RecName: Full=Alpha-like toxin CsEv5; Short=CsE v5; Short=CsE-v5 [Centruroides sculpturatus]" 98.33 59 98.31 98.31 5.07e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Neurotoxin_5 'bark scorpion' 218467 Eukaryota Metazoa Centruroides sculpturatus 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 $Neurotoxin_5 . . . . . . 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 $Neurotoxin_5 . mM . stop_ save_ ############################ # Computer software used # ############################ save_NOAH _Saveframe_category software _Name NOAH _Version . loop_ _Task refinement stop_ _Details . save_ save_DIAMOD _Saveframe_category software _Name DIAMOD _Version . loop_ _Task refinement stop_ _Details . save_ save_FANTOM _Saveframe_category software _Name FANTOM _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AM _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1 . mM pH 4.00 . na temperature 313.00 . 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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY DQF-COSY TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Neurotoxin 5' _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 LYS HA H 4.080 . . 2 . 1 LYS HB2 H 1.780 . . 3 . 1 LYS HB3 H 1.900 . . 4 . 1 LYS HG2 H 1.070 . . 5 . 1 LYS HG3 H 1.090 . . 6 . 1 LYS HD2 H 1.690 . . 7 . 1 LYS HD3 H 1.710 . . 8 . 1 LYS HE2 H 2.770 . . 9 . 1 LYS HE3 H 3.040 . . 10 . 2 ASP H H 9.020 . . 11 . 2 ASP HA H 5.425 . . 12 . 2 ASP HB2 H 2.660 . . 13 . 2 ASP HB3 H 2.845 . . 14 . 3 GLY H H 7.905 . . 15 . 3 GLY HA2 H 3.487 . . 16 . 3 GLY HA3 H 3.985 . . 17 . 4 TYR H H 8.945 . . 18 . 4 TYR HA H 5.440 . . 19 . 4 TYR HB2 H 3.210 . . 20 . 4 TYR HB3 H 3.070 . . 21 . 4 TYR HD1 H 7.090 . . 22 . 4 TYR HE1 H 7.430 . . 23 . 5 PRO HA H 4.860 . . 24 . 5 PRO HB2 H 1.980 . . 25 . 5 PRO HB3 H 2.090 . . 26 . 5 PRO HG2 H 1.840 . . 27 . 5 PRO HD2 H 3.750 . . 28 . 5 PRO HD3 H 4.530 . . 29 . 6 VAL H H 7.250 . . 30 . 6 VAL HA H 5.095 . . 31 . 6 VAL HB H 1.710 . . 32 . 6 VAL HG1 H 0.650 . . 33 . 6 VAL HG2 H 0.690 . . 34 . 7 ASP H H 8.542 . . 35 . 7 ASP HA H 4.670 . . 36 . 7 ASP HB2 H 3.350 . . 37 . 7 ASP HB3 H 2.680 . . 38 . 8 SER H H 8.405 . . 39 . 8 SER HA H 4.190 . . 40 . 8 SER HB2 H 3.980 . . 41 . 8 SER HB3 H 4.040 . . 42 . 9 LYS H H 8.145 . . 43 . 9 LYS HA H 4.480 . . 44 . 9 LYS HB2 H 1.950 . . 45 . 9 LYS HB3 H 2.010 . . 46 . 9 LYS HG2 H 1.380 . . 47 . 9 LYS HG3 H 1.450 . . 48 . 9 LYS HD2 H 1.670 . . 49 . 9 LYS HE2 H 2.970 . . 50 . 9 LYS HZ H 7.480 . . 51 . 10 GLY H H 8.063 . . 52 . 10 GLY HA2 H 4.280 . . 53 . 10 GLY HA3 H 3.450 . . 54 . 11 CYS H H 8.620 . . 55 . 11 CYS HA H 4.870 . . 56 . 11 CYS HB2 H 3.380 . . 57 . 11 CYS HB3 H 3.250 . . 58 . 12 LYS H H 8.440 . . 59 . 12 LYS HA H 4.643 . . 60 . 12 LYS HB2 H 1.630 . . 61 . 12 LYS HB3 H 2.190 . . 62 . 12 LYS HG2 H 1.630 . . 63 . 12 LYS HD2 H 1.380 . . 64 . 12 LYS HD3 H 1.400 . . 65 . 12 LYS HE2 H 3.070 . . 66 . 12 LYS HE3 H 3.220 . . 67 . 12 LYS HZ H 7.000 . . 68 . 13 LEU H H 9.360 . . 69 . 13 LEU HA H 4.505 . . 70 . 13 LEU HB2 H 1.700 . . 71 . 13 LEU HB3 H 1.840 . . 72 . 13 LEU HG H 1.840 . . 73 . 13 LEU HD1 H 0.830 . . 74 . 13 LEU HD2 H 0.860 . . 75 . 14 SER H H 8.280 . . 76 . 14 SER HA H 5.000 . . 77 . 14 SER HB2 H 3.890 . . 78 . 14 SER HB3 H 3.930 . . 79 . 15 CYS H H 8.143 . . 80 . 15 CYS HA H 4.745 . . 81 . 15 CYS HB2 H 3.200 . . 82 . 15 CYS HB3 H 3.250 . . 83 . 16 VAL H H 8.865 . . 84 . 16 VAL HA H 4.465 . . 85 . 16 VAL HB H 2.240 . . 86 . 16 VAL HG1 H 0.885 . . 87 . 16 VAL HG2 H 0.780 . . 88 . 17 ALA H H 7.700 . . 89 . 17 ALA HA H 4.930 . . 90 . 17 ALA HB H 1.561 . . 91 . 18 ASN H H 9.080 . . 92 . 18 ASN HA H 4.350 . . 93 . 18 ASN HB2 H 2.950 . . 94 . 18 ASN HB3 H 3.150 . . 95 . 18 ASN HD21 H 7.360 . . 96 . 18 ASN HD22 H 8.040 . . 97 . 19 ASN H H 9.230 . . 98 . 19 ASN HA H 4.393 . . 99 . 19 ASN HB2 H 2.930 . . 100 . 19 ASN HB3 H 2.980 . . 101 . 19 ASN HD21 H 6.980 . . 102 . 19 ASN HD22 H 7.750 . . 103 . 20 TYR H H 7.310 . . 104 . 20 TYR HA H 4.390 . . 105 . 20 TYR HB2 H 3.380 . . 106 . 20 TYR HB3 H 3.160 . . 107 . 20 TYR HD1 H 7.150 . . 108 . 20 TYR HE1 H 6.860 . . 109 . 21 CYS H H 7.040 . . 110 . 21 CYS HA H 4.200 . . 111 . 21 CYS HB2 H 2.620 . . 112 . 21 CYS HB3 H 2.430 . . 113 . 22 ASP H H 8.820 . . 114 . 22 ASP HA H 4.050 . . 115 . 22 ASP HB2 H 2.780 . . 116 . 22 ASP HB3 H 2.680 . . 117 . 23 ASN H H 7.650 . . 118 . 23 ASN HA H 4.350 . . 119 . 23 ASN HB2 H 2.720 . . 120 . 23 ASN HB3 H 2.900 . . 121 . 23 ASN HD21 H 6.970 . . 122 . 23 ASN HD22 H 7.710 . . 123 . 24 GLN H H 8.240 . . 124 . 24 GLN HA H 3.755 . . 125 . 24 GLN HB2 H 1.560 . . 126 . 24 GLN HB3 H 1.620 . . 127 . 24 GLN HG2 H 1.770 . . 128 . 24 GLN HG3 H 1.890 . . 129 . 25 CYS H H 8.870 . . 130 . 25 CYS HA H 4.080 . . 131 . 25 CYS HB2 H 2.680 . . 132 . 25 CYS HB3 H 2.560 . . 133 . 26 LYS H H 8.129 . . 134 . 26 LYS HA H 4.270 . . 135 . 26 LYS HB2 H 1.830 . . 136 . 26 LYS HB3 H 1.860 . . 137 . 26 LYS HG2 H 1.290 . . 138 . 26 LYS HG3 H 1.400 . . 139 . 26 LYS HD2 H 1.540 . . 140 . 26 LYS HD3 H 1.620 . . 141 . 26 LYS HE2 H 2.990 . . 142 . 27 MET H H 7.965 . . 143 . 27 MET HA H 4.240 . . 144 . 27 MET HB2 H 2.180 . . 145 . 27 MET HB3 H 2.250 . . 146 . 27 MET HG2 H 2.560 . . 147 . 27 MET HG3 H 2.710 . . 148 . 27 MET HE H 2.030 . . 149 . 28 LYS H H 7.220 . . 150 . 28 LYS HA H 4.290 . . 151 . 28 LYS HB2 H 1.770 . . 152 . 28 LYS HB3 H 2.180 . . 153 . 28 LYS HG2 H 1.410 . . 154 . 28 LYS HG3 H 1.530 . . 155 . 28 LYS HD2 H 1.720 . . 156 . 28 LYS HD3 H 1.780 . . 157 . 28 LYS HE2 H 2.930 . . 158 . 28 LYS HZ H 7.180 . . 159 . 29 LYS H H 7.710 . . 160 . 29 LYS HA H 3.875 . . 161 . 29 LYS HB2 H 2.080 . . 162 . 29 LYS HB3 H 2.270 . . 163 . 29 LYS HG2 H 1.330 . . 164 . 29 LYS HG3 H 1.420 . . 165 . 29 LYS HD2 H 1.680 . . 166 . 29 LYS HD3 H 1.700 . . 167 . 29 LYS HE2 H 3.030 . . 168 . 30 ALA H H 7.825 . . 169 . 30 ALA HA H 4.760 . . 170 . 30 ALA HB H 1.270 . . 171 . 31 SER H H 8.500 . . 172 . 31 SER HA H 4.360 . . 173 . 31 SER HB2 H 3.860 . . 174 . 31 SER HB3 H 3.970 . . 175 . 32 GLY H H 7.560 . . 176 . 32 GLY HA2 H 3.970 . . 177 . 32 GLY HA3 H 4.280 . . 178 . 33 GLY H H 8.620 . . 179 . 33 GLY HA2 H 4.620 . . 180 . 33 GLY HA3 H 4.800 . . 181 . 34 MET H H 8.950 . . 182 . 34 MET HA H 4.685 . . 183 . 34 MET HB2 H 2.440 . . 184 . 34 MET HB3 H 2.470 . . 185 . 34 MET HG2 H 2.930 . . 186 . 34 MET HG3 H 2.960 . . 187 . 34 MET HE H 2.120 . . 188 . 35 CYS H H 9.680 . . 189 . 35 CYS HA H 5.145 . . 190 . 35 CYS HB2 H 2.950 . . 191 . 35 CYS HB3 H 2.820 . . 192 . 36 TYR H H 9.182 . . 193 . 36 TYR HA H 5.165 . . 194 . 36 TYR HB2 H 3.180 . . 195 . 36 TYR HB3 H 2.900 . . 196 . 36 TYR HD1 H 7.000 . . 197 . 36 TYR HE1 H 6.540 . . 198 . 37 ALA H H 9.110 . . 199 . 37 ALA HA H 3.935 . . 200 . 37 ALA HB H 1.250 . . 201 . 38 MET H H 8.385 . . 202 . 38 MET HA H 4.090 . . 203 . 38 MET HB2 H 2.500 . . 204 . 38 MET HB3 H 2.590 . . 205 . 38 MET HE H 2.030 . . 206 . 39 SER H H 8.087 . . 207 . 39 SER HA H 5.740 . . 208 . 39 SER HB2 H 3.770 . . 209 . 39 SER HB3 H 3.890 . . 210 . 40 CYS H H 9.060 . . 211 . 40 CYS HA H 5.420 . . 212 . 40 CYS HB2 H 2.720 . . 213 . 40 CYS HB3 H 2.780 . . 214 . 41 TYR H H 9.410 . . 215 . 41 TYR HA H 4.240 . . 216 . 41 TYR HB2 H 2.400 . . 217 . 41 TYR HB3 H 2.360 . . 218 . 41 TYR HD1 H 6.090 . . 219 . 41 TYR HE1 H 5.930 . . 220 . 42 CYS H H 8.515 . . 221 . 42 CYS HA H 5.540 . . 222 . 42 CYS HB2 H 2.280 . . 223 . 42 CYS HB3 H 2.950 . . 224 . 43 GLU H H 8.250 . . 225 . 43 GLU HA H 4.800 . . 226 . 43 GLU HB2 H 1.800 . . 227 . 43 GLU HB3 H 1.920 . . 228 . 43 GLU HG2 H 2.150 . . 229 . 43 GLU HG3 H 2.420 . . 230 . 44 GLY H H 8.640 . . 231 . 44 GLY HA2 H 3.960 . . 232 . 44 GLY HA3 H 3.990 . . 233 . 45 LEU H H 8.510 . . 234 . 45 LEU HA H 4.020 . . 235 . 45 LEU HB2 H 1.600 . . 236 . 45 LEU HB3 H 1.280 . . 237 . 45 LEU HG H 1.280 . . 238 . 45 LEU HD1 H 0.410 . . 239 . 45 LEU HD2 H 0.780 . . 240 . 46 PRO HA H 4.490 . . 241 . 46 PRO HB2 H 2.430 . . 242 . 46 PRO HB3 H 1.970 . . 243 . 46 PRO HG2 H 2.080 . . 244 . 46 PRO HG3 H 2.100 . . 245 . 46 PRO HD2 H 3.450 . . 246 . 46 PRO HD3 H 3.670 . . 247 . 47 GLU H H 8.655 . . 248 . 47 GLU HA H 3.865 . . 249 . 47 GLU HB2 H 2.440 . . 250 . 47 GLU HB3 H 2.420 . . 251 . 47 GLU HG2 H 2.020 . . 252 . 47 GLU HG3 H 2.070 . . 253 . 48 ASN H H 8.026 . . 254 . 48 ASN HA H 4.640 . . 255 . 48 ASN HB2 H 3.040 . . 256 . 48 ASN HB3 H 2.750 . . 257 . 48 ASN HD21 H 6.780 . . 258 . 48 ASN HD22 H 7.590 . . 259 . 49 ALA H H 7.590 . . 260 . 49 ALA HA H 4.150 . . 261 . 49 ALA HB H 1.320 . . 262 . 50 LYS H H 8.560 . . 263 . 50 LYS HA H 4.410 . . 264 . 50 LYS HB2 H 1.760 . . 265 . 50 LYS HB3 H 1.720 . . 266 . 50 LYS HG2 H 1.470 . . 267 . 50 LYS HG3 H 1.340 . . 268 . 50 LYS HD2 H 1.630 . . 269 . 50 LYS HE2 H 2.970 . . 270 . 50 LYS HZ H 7.580 . . 271 . 51 VAL H H 8.453 . . 272 . 51 VAL HA H 5.210 . . 273 . 51 VAL HB H 2.140 . . 274 . 51 VAL HG1 H 0.755 . . 275 . 51 VAL HG2 H 0.395 . . 276 . 52 SER H H 8.738 . . 277 . 52 SER HA H 4.505 . . 278 . 52 SER HB2 H 3.910 . . 279 . 52 SER HB3 H 3.690 . . 280 . 53 ASP H H 8.680 . . 281 . 53 ASP HA H 4.960 . . 282 . 53 ASP HB2 H 2.860 . . 283 . 53 ASP HB3 H 2.970 . . 284 . 54 SER H H 8.330 . . 285 . 54 SER HA H 4.535 . . 286 . 54 SER HB2 H 3.950 . . 287 . 54 SER HB3 H 3.820 . . 288 . 55 ALA H H 8.629 . . 289 . 55 ALA HA H 4.070 . . 290 . 55 ALA HB H 1.440 . . 291 . 56 THR H H 7.866 . . 292 . 56 THR HA H 4.198 . . 293 . 56 THR HB H 4.150 . . 294 . 56 THR HG2 H 1.200 . . 295 . 57 ASN H H 8.610 . . 296 . 57 ASN HA H 4.860 . . 297 . 57 ASN HB2 H 2.900 . . 298 . 57 ASN HB3 H 2.720 . . 299 . 57 ASN HD21 H 6.980 . . 300 . 57 ASN HD22 H 7.680 . . 301 . 58 ILE H H 8.320 . . 302 . 58 ILE HA H 4.198 . . 303 . 58 ILE HB H 1.950 . . 304 . 58 ILE HG2 H 0.930 . . 305 . 58 ILE HG12 H 1.480 . . 306 . 58 ILE HG13 H 1.230 . . 307 . 58 ILE HD1 H 0.870 . . 308 . 59 CYS H H 8.350 . . 309 . 59 CYS HA H 4.710 . . 310 . 59 CYS HB2 H 3.750 . . 311 . 60 GLY H H 8.410 . . 312 . 60 GLY HA2 H 3.920 . . 313 . 60 GLY HA3 H 3.970 . . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Neurotoxin 5' _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 ASP H 2 ASP HA 9.7 . . . 2 3JHNHA 4 TYR H 4 TYR HA 8.1 . . . 3 3JHNHA 6 VAL H 6 VAL HA 10.6 . . . 4 3JHNHA 8 SER H 8 SER HA 3.8 . . . 5 3JHNHA 9 LYS H 9 LYS HA 9.5 . . . 6 3JHNHA 11 CYS H 11 CYS HA 8.3 . . . 7 3JHNHA 13 LEU H 13 LEU HA 7.8 . . . 8 3JHNHA 16 VAL H 16 VAL HA 11.2 . . . 9 3JHNHA 18 ASN H 18 ASN HA 4.0 . . . 10 3JHNHA 19 ASN H 19 ASN HA 5.7 . . . 11 3JHNHA 20 TYR H 20 TYR HA 4.4 . . . 12 3JHNHA 25 CYS H 25 CYS HA 6.0 . . . 13 3JHNHA 27 MET H 27 MET HA 5.7 . . . 14 3JHNHA 28 LYS H 28 LYS HA 7.9 . . . 15 3JHNHA 29 LYS H 29 LYS HA 6.3 . . . 16 3JHNHA 37 ALA H 37 ALA HA 5.9 . . . 17 3JHNHA 39 SER H 39 SER HA 7.9 . . . 18 3JHNHA 45 LEU H 45 LEU HA 5.3 . . . 19 3JHNHA 49 ALA H 49 ALA HA 4.7 . . . 20 3JHNHA 50 LYS H 50 LYS HA 6.5 . . . 21 3JHNHA 51 VAL H 51 VAL HA 10.6 . . . 22 3JHNHA 52 SER H 52 SER HA 6.1 . . . 23 3JHNHA 53 ASP H 53 ASP HA 8.3 . . . 24 3JHNHA 58 ILE H 58 ILE HA 7.6 . . . stop_ save_