data_4838 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Mapping and Secondary Structure Determination of the Major Acetylcholine Receptor alpha-Subunit Determinant Interacting with alpha-Bungarotoxin ; _BMRB_accession_number 4838 _BMRB_flat_file_name bmr4838.str _Entry_type original _Submission_date 2000-09-24 _Accession_date 2000-09-25 _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 Samson Abraham O.S. . 2 Chill Jordan H. . 3 Rodriguez Erik . . 4 Scherf Tali . . 5 Anglister Jacob . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "coupling constants" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-20 original BMRB . stop_ _Original_release_date 2000-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Mapping and Secondary Structure Determination of the Major Acetylcholine Receptor alpha-Subunit Determinant Interacting with alpha-Bungarotoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21229533 _PubMed_ID 11331011 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Samson Abraham O.S. . 2 Chill Jordan H. . 3 Rodriguez Erik . . 4 Scherf Tali . . 5 Anglister Jacob . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5464 _Page_last 5473 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_BTX_AChR _Saveframe_category molecular_system _Mol_system_name 'bungarotoxin/Acetylcholine receptor peptide' _Abbreviation_common 'BTX AChR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label a-bungarotoxin $a-BTX 'Acetylcholine receptor peptide' $ap25 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'monomeric complex' _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_a-BTX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-bungarotoxin _Abbreviation_common a-BTX _Molecular_mass . _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; IVCHTTATSPISAVTCPPGE NLCYRKMWCDAFCSSRGKVV ELGCAATCPSKKPYEEVTCC STDKCNPHPKRQPG ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 VAL 3 CYS 4 HIS 5 THR 6 THR 7 ALA 8 THR 9 SER 10 PRO 11 ILE 12 SER 13 ALA 14 VAL 15 THR 16 CYS 17 PRO 18 PRO 19 GLY 20 GLU 21 ASN 22 LEU 23 CYS 24 TYR 25 ARG 26 LYS 27 MET 28 TRP 29 CYS 30 ASP 31 ALA 32 PHE 33 CYS 34 SER 35 SER 36 ARG 37 GLY 38 LYS 39 VAL 40 VAL 41 GLU 42 LEU 43 GLY 44 CYS 45 ALA 46 ALA 47 THR 48 CYS 49 PRO 50 SER 51 LYS 52 LYS 53 PRO 54 TYR 55 GLU 56 GLU 57 VAL 58 THR 59 CYS 60 CYS 61 SER 62 THR 63 ASP 64 LYS 65 CYS 66 ASN 67 PRO 68 HIS 69 PRO 70 LYS 71 ARG 72 GLN 73 PRO 74 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2007-05-31 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 8 alpha-bungarotoxin 100.00 74 100 100 2e-41 stop_ save_ save_ap25 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'acetylcholine receptor peptide' _Abbreviation_common ap25 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 25 _Mol_residue_sequence ; EERGWKHWVYYTCCPDTPYL DITEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 180 GLU 2 181 GLU 3 182 ARG 4 183 GLY 5 184 TRP 6 185 LYS 7 186 HIS 8 187 TRP 9 188 VAL 10 189 TYR 11 190 TYR 12 191 THR 13 192 CYS 14 193 CYS 15 194 PRO 16 195 ASP 17 196 THR 18 197 PRO 19 198 TYR 20 199 LEU 21 200 ASP 22 201 ILE 23 202 THR 24 203 GLU 25 204 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 5025 18mer 68.00 19 100.00 100.00 3.27e-02 PDB 1IDG 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' 68.00 19 100.00 100.00 3.27e-02 PDB 1IDH 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' 68.00 19 100.00 100.00 3.27e-02 PDB 1L4W 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' 100.00 25 100.00 100.00 1.69e-06 PDB 1LJZ 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' 100.00 25 100.00 100.00 1.69e-06 PDB 1LXG 'Solution Structure Of Alpha-Cobratoxin Complexed With A Cognate Peptide (Structure Ensemble)' 68.00 19 100.00 100.00 3.27e-02 PDB 1LXH 'Solution Structure Of Alpha-Cobratoxin Complexed With A Cognate Peptide (Minimized Average Structure)' 68.00 19 100.00 100.00 3.27e-02 PDB 2BG9 'Refined Structure Of The Nicotinic Acetylcholine Receptor At 4a Resolution' 84.00 370 100.00 100.00 8.74e-06 GenBank AAA96704 'acetylcholine receptor alpha-subunit' 84.00 461 100.00 100.00 8.38e-07 GenBank AAA96705 'acetylcholine receptor alpha subunit' 84.00 461 100.00 100.00 8.11e-07 GenBank AAR29364 'acetylcholine receptor alpha subunit [Hypnos monopterygium]' 84.00 461 100.00 100.00 7.10e-07 GenBank AAR29368 'acetylcholine receptor alpha subunit [Narcine tasmaniensis]' 84.00 461 100.00 100.00 9.19e-07 GenBank ABS70800 'cholinergic receptor nicotinic alpha polypeptide 1 [Astatotilapia burtoni]' 84.00 459 100.00 100.00 5.39e-07 PIR A39718 'nicotinic acetylcholine receptor alpha chain - marbled electric ray (fragments)' 60.00 51 100.00 100.00 1.95e-01 SWISS-PROT P02710 'Acetylcholine receptor subunit alpha precursor' 84.00 461 100.00 100.00 8.11e-07 SWISS-PROT P02711 'Acetylcholine receptor subunit alpha precursor' 84.00 461 100.00 100.00 7.59e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Secretion $a-BTX . 8616 Eukaryota Metazoa Bungarus multicinctus . venom $ap25 . 7787 Eukaryota Metazoa Torpedo californica 'electric organ' . 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 $ap25 'chemical synthesis' . . . . . . $a-BTX 'purified from the natural source' . . . . . commercial 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 $a-BTX 2 mM . $ap25 2 mM . stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Saveframe_category software _Name Xwinnmr _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HOHAHA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HOHAHA _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_ex-cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 0.2 n/a temperature 310 0 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 H2O H 1 protons ppm 4.658 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_CS_a-BTX _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HOHAHA NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name a-bungarotoxin _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 . 2 VAL H H 8.16 0.02 1 2 . 2 VAL HA H 5.02 0.02 1 3 . 2 VAL HB H 1.61 0.02 1 4 . 2 VAL HG1 H 0.90 0.02 1 5 . 2 VAL HG2 H 0.62 0.02 1 6 . 3 CYS H H 8.80 0.02 1 7 . 3 CYS HA H 5.12 0.02 1 8 . 3 CYS HB2 H 3.03 0.02 1 9 . 3 CYS HB3 H 2.48 0.02 1 10 . 4 HIS H H 9.37 0.02 1 11 . 4 HIS HA H 5.23 0.02 1 12 . 4 HIS HB2 H 3.17 0.02 1 13 . 4 HIS HB3 H 2.60 0.02 1 14 . 5 THR H H 8.95 0.02 1 15 . 5 THR HA H 5.23 0.02 1 16 . 5 THR HB H 4.08 0.02 1 17 . 5 THR HG2 H 1.39 0.02 1 18 . 6 THR H H 8.13 0.02 1 19 . 6 THR HA H 4.53 0.02 1 20 . 6 THR HB H 5.25 0.02 1 21 . 6 THR HG2 H 1.08 0.02 1 22 . 7 ALA H H 9.19 0.02 1 23 . 7 ALA HA H 4.71 0.02 1 24 . 7 ALA HB H 1.70 0.02 1 25 . 8 THR H H 7.26 0.02 1 26 . 8 THR HA H 4.52 0.02 1 27 . 8 THR HG2 H 1.17 0.02 1 28 . 9 SER H H 8.15 0.02 1 29 . 9 SER HA H 4.41 0.02 1 30 . 9 SER HB2 H 2.93 0.02 1 31 . 9 SER HB3 H 2.93 0.02 1 32 . 10 PRO HA H 4.95 0.02 1 33 . 10 PRO HB2 H 2.25 0.02 2 34 . 10 PRO HG2 H 1.52 0.02 2 35 . 10 PRO HD2 H 2.51 0.02 2 36 . 11 ILE H H 8.65 0.02 1 37 . 11 ILE HA H 3.86 0.02 1 38 . 11 ILE HB H 0.91 0.02 1 39 . 11 ILE HG2 H 0.43 0.02 1 40 . 11 ILE HD1 H 0.35 0.02 1 41 . 12 SER H H 7.63 0.02 1 42 . 12 SER HA H 5.01 0.02 1 43 . 12 SER HB2 H 3.86 0.02 1 44 . 13 ALA H H 8.29 0.02 1 45 . 13 ALA HA H 5.12 0.02 1 46 . 13 ALA HB H 0.94 0.02 1 47 . 14 VAL H H 8.91 0.02 1 48 . 14 VAL HA H 4.72 0.02 1 49 . 14 VAL HB H 2.14 0.02 1 50 . 14 VAL HG1 H 0.90 0.02 1 51 . 14 VAL HG2 H 0.62 0.02 1 52 . 15 THR H H 8.54 0.02 1 53 . 15 THR HA H 4.46 0.02 1 54 . 15 THR HB H 4.07 0.02 1 55 . 15 THR HG2 H 1.29 0.02 1 56 . 16 CYS H H 8.89 0.02 1 57 . 16 CYS HA H 4.91 0.02 1 58 . 16 CYS HB2 H 3.33 0.02 1 59 . 16 CYS HB3 H 3.08 0.02 1 60 . 17 PRO HA H 4.10 0.02 1 61 . 17 PRO HB2 H 2.00 0.02 1 62 . 17 PRO HG2 H 2.17 0.02 1 63 . 17 PRO HD2 H 3.63 0.02 1 64 . 19 GLY H H 8.82 0.02 1 65 . 19 GLY HA2 H 4.36 0.02 1 66 . 19 GLY HA3 H 3.73 0.02 1 67 . 20 GLU H H 7.92 0.02 1 68 . 20 GLU HA H 4.40 0.02 1 69 . 20 GLU HB2 H 2.07 0.02 1 70 . 20 GLU HG2 H 2.37 0.02 1 71 . 20 GLU HG3 H 2.28 0.02 1 72 . 21 ASN H H 8.08 0.02 1 73 . 21 ASN HA H 5.03 0.02 1 74 . 21 ASN HB2 H 2.71 0.02 1 75 . 21 ASN HD21 H 2.71 0.02 1 76 . 22 LEU H H 8.29 0.02 1 77 . 22 LEU HA H 5.04 0.02 1 78 . 22 LEU HB2 H 1.77 0.02 1 79 . 22 LEU HB3 H 1.64 0.02 1 80 . 22 LEU HG H 1.54 0.02 1 81 . 22 LEU HD1 H 0.85 0.02 1 82 . 22 LEU HD2 H 0.78 0.02 1 83 . 23 CYS H H 8.80 0.02 1 84 . 23 CYS HA H 5.98 0.02 1 85 . 23 CYS HB2 H 3.29 0.02 1 86 . 23 CYS HG H 2.91 0.02 1 87 . 24 TYR H H 9.04 0.02 1 88 . 24 TYR HA H 6.06 0.02 1 89 . 24 TYR HB2 H 3.08 0.02 1 90 . 24 TYR HB3 H 2.74 0.02 1 91 . 25 ARG H H 9.08 0.02 1 92 . 25 ARG HA H 5.34 0.02 1 93 . 25 ARG HB2 H 1.98 0.02 1 94 . 25 ARG HB3 H 1.43 0.02 1 95 . 25 ARG HG2 H 1.33 0.02 1 96 . 25 ARG HD2 H 1.98 0.02 1 97 . 26 LYS H H 9.91 0.02 1 98 . 26 LYS HA H 5.89 0.02 1 99 . 26 LYS HB2 H 2.23 0.02 1 100 . 26 LYS HG2 H 1.70 0.02 1 101 . 26 LYS HD2 H 1.99 0.02 1 102 . 26 LYS HE2 H 2.64 0.02 1 103 . 27 MET H H 9.28 0.02 1 104 . 27 MET HA H 6.26 0.02 1 105 . 27 MET HB2 H 2.04 0.02 1 106 . 27 MET HG2 H 2.70 0.02 1 107 . 27 MET HE H 2.47 0.02 1 108 . 28 TRP H H 8.11 0.02 1 109 . 28 TRP HA H 5.24 0.02 1 110 . 28 TRP HB2 H 3.83 0.02 1 111 . 28 TRP HB3 H 3.52 0.02 1 112 . 29 CYS H H 9.60 0.02 1 113 . 29 CYS HA H 5.45 0.02 1 114 . 29 CYS HB2 H 3.52 0.02 1 115 . 29 CYS HB3 H 3.13 0.02 1 116 . 30 ASP H H 9.39 0.02 1 117 . 30 ASP HA H 5.07 0.02 1 118 . 30 ASP HB2 H 3.87 0.02 1 119 . 30 ASP HB3 H 2.83 0.02 1 120 . 31 ALA H H 8.18 0.02 1 121 . 31 ALA HA H 4.12 0.02 1 122 . 31 ALA HB H 1.10 0.02 1 123 . 32 PHE H H 8.84 0.02 1 124 . 32 PHE HA H 4.80 0.02 1 125 . 32 PHE HB2 H 3.03 0.02 1 126 . 32 PHE HB3 H 2.80 0.02 1 127 . 33 CYS H H 7.73 0.02 1 128 . 33 CYS HA H 5.15 0.02 1 129 . 33 CYS HB2 H 3.17 0.02 1 130 . 33 CYS HB3 H 3.79 0.02 1 131 . 33 CYS HG H 3.17 0.02 1 132 . 34 SER H H 9.03 0.02 1 133 . 34 SER HA H 4.34 0.02 1 134 . 34 SER HB2 H 4.08 0.02 2 135 . 34 SER HB3 H 4.03 0.02 2 136 . 35 SER H H 7.66 0.02 1 137 . 35 SER HA H 4.76 0.02 1 138 . 35 SER HB2 H 3.95 0.02 1 139 . 35 SER HB3 H 3.91 0.02 1 140 . 36 ARG H H 8.39 0.02 1 141 . 36 ARG HA H 4.51 0.02 1 142 . 37 GLY H H 7.31 0.02 1 143 . 37 GLY HA2 H 3.87 0.02 1 144 . 37 GLY HA3 H 4.62 0.02 1 145 . 38 LYS H H 7.93 0.02 1 146 . 38 LYS HA H 4.36 0.02 1 147 . 38 LYS HB2 H 1.86 0.02 1 148 . 38 LYS HG2 H 1.32 0.02 2 149 . 38 LYS HD2 H 1.49 0.02 1 150 . 38 LYS HE2 H 1.86 0.02 2 151 . 39 VAL H H 8.72 0.02 1 152 . 39 VAL HA H 3.62 0.02 1 153 . 39 VAL HB H 0.45 0.02 1 154 . 39 VAL HG1 H 0.32 0.02 1 155 . 39 VAL HG2 H 0.19 0.02 1 156 . 40 VAL H H 8.30 0.02 1 157 . 40 VAL HA H 4.57 0.02 1 158 . 40 VAL HB H 0.59 0.02 1 159 . 40 VAL HG1 H 0.51 0.02 1 160 . 41 GLU H H 9.29 0.02 1 161 . 41 GLU HA H 5.08 0.02 1 162 . 41 GLU HB2 H 2.64 0.02 2 163 . 41 GLU HB3 H 2.35 0.02 2 164 . 41 GLU HG2 H 2.41 0.02 2 165 . 42 LEU H H 8.76 0.02 1 166 . 42 LEU HA H 5.17 0.02 1 167 . 42 LEU HB2 H 1.60 0.02 1 168 . 42 LEU HB3 H 1.54 0.02 1 169 . 42 LEU HG H 1.48 0.02 1 170 . 42 LEU HD1 H 0.79 0.02 1 171 . 42 LEU HD2 H 0.87 0.02 1 172 . 43 GLY H H 6.75 0.02 1 173 . 43 GLY HA2 H 4.39 0.02 1 174 . 43 GLY HA3 H 4.08 0.02 1 175 . 44 CYS H H 8.51 0.02 1 176 . 44 CYS HA H 5.62 0.02 1 177 . 44 CYS HB2 H 3.31 0.02 1 178 . 44 CYS HB3 H 3.11 0.02 1 179 . 45 ALA H H 9.41 0.02 1 180 . 45 ALA HA H 4.65 0.02 1 181 . 45 ALA HB H 1.45 0.02 1 182 . 46 ALA H H 8.80 0.02 1 183 . 46 ALA HA H 4.91 0.02 1 184 . 46 ALA HB H 1.60 0.02 1 185 . 47 THR H H 7.45 0.02 1 186 . 47 THR HA H 4.40 0.02 1 187 . 47 THR HB H 4.03 0.02 1 188 . 47 THR HG2 H 1.20 0.02 1 189 . 48 CYS H H 9.41 0.02 1 190 . 48 CYS HA H 4.61 0.02 1 191 . 48 CYS HB2 H 2.99 0.02 1 192 . 48 CYS HB3 H 2.95 0.02 1 193 . 49 PRO HA H 3.9 0.02 1 194 . 49 PRO HB2 H 2.15 0.02 1 195 . 49 PRO HD2 H 3.8 0.02 1 196 . 50 SER H H 8.07 0.02 1 197 . 50 SER HA H 4.25 0.02 1 198 . 50 SER HB2 H 3.86 0.02 1 199 . 50 SER HB3 H 3.81 0.02 1 200 . 51 LYS H H 8.32 0.02 1 201 . 51 LYS HA H 4.47 0.02 1 202 . 51 LYS HB2 H 1.92 0.02 1 203 . 51 LYS HG2 H 1.53 0.02 1 204 . 51 LYS HE2 H 1.92 0.02 1 205 . 52 LYS H H 8.54 0.02 1 206 . 52 LYS HA H 4.57 0.02 1 207 . 52 LYS HB2 H 1.58 0.02 1 208 . 52 LYS HG2 H 0.90 0.02 1 209 . 52 LYS HD2 H 1.42 0.02 1 210 . 52 LYS HE3 H 1.58 0.02 1 211 . 53 PRO HA H 4.7 0.02 1 212 . 53 PRO HB2 H 3.3 0.02 1 213 . 53 PRO HG2 H 2.8 0.02 1 214 . 53 PRO HD2 H 4.6 0.02 1 215 . 54 TYR H H 7.05 0.02 1 216 . 54 TYR HA H 3.57 0.02 1 217 . 54 TYR HB2 H 3.21 0.02 1 218 . 54 TYR HB3 H 3.06 0.02 1 219 . 55 GLU H H 7.75 0.02 1 220 . 55 GLU HA H 5.16 0.02 1 221 . 55 GLU HB2 H 1.92 0.02 1 222 . 55 GLU HB3 H 2.18 0.02 1 223 . 55 GLU HG2 H 2.04 0.02 1 224 . 56 GLU H H 8.96 0.02 1 225 . 56 GLU HA H 4.85 0.02 1 226 . 56 GLU HB2 H 2.18 0.02 1 227 . 56 GLU HG2 H 2.38 0.02 1 228 . 56 GLU HG3 H 2.34 0.02 1 229 . 57 VAL H H 8.58 0.02 1 230 . 57 VAL HA H 5.36 0.02 1 231 . 57 VAL HB H 1.95 0.02 1 232 . 57 VAL HG1 H 1.02 0.02 1 233 . 57 VAL HG2 H 0.96 0.02 1 234 . 58 THR H H 9.15 0.02 1 235 . 58 THR HA H 4.82 0.02 1 236 . 58 THR HB H 4.07 0.02 1 237 . 58 THR HG2 H 1.29 0.02 1 238 . 59 CYS H H 9.20 0.02 1 239 . 59 CYS HA H 5.68 0.02 1 240 . 59 CYS HB2 H 3.79 0.02 1 241 . 59 CYS HB3 H 3.08 0.02 1 242 . 60 CYS H H 9.25 0.02 1 243 . 60 CYS HA H 5.19 0.02 1 244 . 60 CYS HB2 H 3.65 0.02 1 245 . 60 CYS HB3 H 3.47 0.02 1 246 . 61 SER H H 8.91 0.02 1 247 . 61 SER HA H 5.00 0.02 1 248 . 61 SER HB2 H 4.26 0.02 1 249 . 61 SER HB3 H 3.87 0.02 1 250 . 62 THR H H 7.53 0.02 1 251 . 62 THR HA H 4.81 0.02 1 252 . 62 THR HB H 4.33 0.02 1 253 . 62 THR HG2 H 1.28 0.02 1 254 . 63 ASP H H 8.36 0.02 1 255 . 63 ASP HA H 4.85 0.02 1 256 . 63 ASP HB2 H 2.56 0.02 1 257 . 63 ASP HB3 H 2.36 0.02 1 258 . 64 LYS H H 9.98 0.02 1 259 . 64 LYS HA H 3.16 0.02 1 260 . 64 LYS HB2 H 1.81 0.02 1 261 . 64 LYS HG2 H 0.35 0.02 1 262 . 64 LYS HD2 H 1.02 0.02 1 263 . 64 LYS HE2 H 2.08 0.02 1 264 . 65 CYS H H 7.69 0.02 1 265 . 65 CYS HA H 4.61 0.02 1 266 . 65 CYS HB2 H 3.82 0.02 1 267 . 65 CYS HB3 H 3.59 0.02 1 268 . 66 ASN H H 9.00 0.02 1 269 . 66 ASN HA H 5.02 0.02 1 270 . 66 ASN HB2 H 2.06 0.02 1 271 . 66 ASN HD21 H 2.06 0.02 1 272 . 67 PRO HA H 3.7 0.02 1 273 . 67 PRO HB2 H 1.8 0.02 1 274 . 67 PRO HG2 H 1.6 0.02 1 275 . 67 PRO HD2 H 3.5 0.02 1 276 . 68 HIS H H 8.49 0.02 1 277 . 68 HIS HA H 4.02 0.02 1 278 . 68 HIS HB2 H 2.81 0.02 1 279 . 68 HIS HD1 H 2.73 0.02 1 280 . 69 PRO HA H 4.3 0.02 1 281 . 69 PRO HB2 H 3.2 0.02 1 282 . 69 PRO HG2 H 1.97 0.02 1 283 . 69 PRO HD2 H 3.4 0.02 1 284 . 70 LYS H H 10.38 0.02 1 285 . 70 LYS HA H 4.63 0.02 1 286 . 70 LYS HB2 H 1.82 0.02 1 287 . 70 LYS HG2 H 1.60 0.02 1 288 . 70 LYS HD2 H 1.75 0.02 1 289 . 70 LYS HE2 H 2.20 0.02 1 290 . 71 ARG H H 8.10 0.02 1 291 . 71 ARG HA H 4.38 0.02 1 292 . 71 ARG HB2 H 2.18 0.02 1 293 . 71 ARG HG2 H 2.08 0.02 1 294 . 71 ARG HD2 H 2.35 0.02 1 295 . 72 GLN H H 8.36 0.02 1 296 . 72 GLN HA H 4.63 0.02 1 297 . 72 GLN HB2 H 1.93 0.02 1 298 . 72 GLN HB3 H 1.83 0.02 1 299 . 74 GLY H H 7.93 0.02 1 300 . 74 GLY HA2 H 3.88 0.02 1 301 . 74 GLY HA3 H 3.74 0.02 1 stop_ save_ save_CS_ap25 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HOHAHA NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Acetylcholine receptor peptide' _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 . 2 GLU H H 8.82 0.02 1 2 . 2 GLU HA H 4.75 0.02 1 3 . 2 GLU HB2 H 1.94 0.02 1 4 . 2 GLU HB3 H 2.38 0.02 1 5 . 2 GLU HG2 H 2.10 0.02 1 6 . 3 ARG H H 8.59 0.02 1 7 . 3 ARG HA H 4.41 0.02 1 8 . 3 ARG HB2 H 1.79 0.02 1 9 . 3 ARG HG2 H 1.67 0.02 1 10 . 3 ARG HD2 H 3.21 0.02 1 11 . 3 ARG HE H 3.21 0.02 1 12 . 4 GLY H H 8.45 0.02 1 13 . 4 GLY HA2 H 4.01 0.02 1 14 . 5 TRP H H 8.14 0.02 1 15 . 5 TRP HA H 4.82 0.02 1 16 . 5 TRP HB2 H 3.36 0.02 1 17 . 5 TRP HB3 H 3.29 0.02 1 18 . 6 LYS H H 8.19 0.02 1 19 . 6 LYS HA H 4.41 0.02 1 20 . 6 LYS HB2 H 1.37 0.02 1 21 . 6 LYS HG2 H 1.15 0.02 1 22 . 6 LYS HD3 H 1.27 0.02 1 23 . 7 HIS H H 8.32 0.02 1 24 . 7 HIS HA H 4.68 0.02 1 25 . 7 HIS HB2 H 3.05 0.02 1 26 . 7 HIS HB3 H 3.16 0.02 1 27 . 8 TRP H H 8.05 0.02 1 28 . 8 TRP HA H 5.15 0.02 1 29 . 8 TRP HB2 H 3.24 0.02 1 30 . 8 TRP HB3 H 3.01 0.02 1 31 . 9 VAL H H 9.48 0.02 1 32 . 9 VAL HA H 4.53 0.02 1 33 . 9 VAL HB H 2.05 0.02 1 34 . 9 VAL HG1 H 0.94 0.02 1 35 . 9 VAL HG2 H 0.77 0.02 1 36 . 10 TYR H H 8.86 0.02 1 37 . 10 TYR HA H 5.36 0.02 1 38 . 10 TYR HB2 H 3.31 0.02 1 39 . 10 TYR HB3 H 2.78 0.02 1 40 . 11 TYR H H 9.41 0.02 1 41 . 11 TYR HA H 5.36 0.02 1 42 . 11 TYR HB2 H 3.31 0.02 1 43 . 11 TYR HB3 H 2.93 0.02 1 44 . 12 THR H H 9.47 0.02 1 45 . 12 THR HA H 4.52 0.02 1 46 . 12 THR HB H 3.67 0.02 1 47 . 12 THR HG2 H 1.26 0.02 1 48 . 13 CYS H H 8.25 0.02 1 49 . 13 CYS HA H 4.34 0.02 1 50 . 13 CYS HB2 H 3.80 0.02 1 51 . 13 CYS HB3 H 3.66 0.02 1 52 . 14 CYS H H 7.35 0.02 1 53 . 14 CYS HA H 5.49 0.02 1 54 . 14 CYS HB2 H 3.97 0.02 1 55 . 14 CYS HB3 H 3.53 0.02 1 56 . 15 PRO HA H 4.15 0.02 1 57 . 15 PRO HB2 H 1.9 0.02 1 58 . 15 PRO HG2 H 1.7 0.02 1 59 . 15 PRO HD2 H 3.33 0.02 1 60 . 16 ASP H H 8.19 0.02 1 61 . 16 ASP HA H 4.93 0.02 1 62 . 16 ASP HB2 H 2.89 0.02 1 63 . 16 ASP HB3 H 2.65 0.02 1 64 . 17 THR H H 7.01 0.02 1 65 . 17 THR HA H 4.74 0.02 1 66 . 17 THR HB H 4.00 0.02 1 67 . 17 THR HG2 H 0.96 0.02 1 68 . 18 PRO HA H 3.5 0.02 1 69 . 18 PRO HB2 H 1.43 0.02 1 70 . 18 PRO HG2 H 1.4 0.02 1 71 . 18 PRO HD2 H 3.00 0.02 1 72 . 19 TYR H H 9.37 0.02 1 73 . 19 TYR HA H 4.68 0.02 1 74 . 19 TYR HB2 H 3.02 0.02 1 75 . 20 LEU H H 8.63 0.02 1 76 . 20 LEU HA H 4.41 0.02 1 77 . 20 LEU HB2 H 1.59 0.02 1 78 . 20 LEU HG H 1.29 0.02 1 79 . 20 LEU HD1 H 0.58 0.02 1 80 . 20 LEU HD2 H 0.31 0.02 1 81 . 21 ASP H H 8.54 0.02 1 82 . 21 ASP HA H 4.89 0.02 1 83 . 21 ASP HB2 H 2.75 0.02 1 84 . 21 ASP HB3 H 2.60 0.02 1 85 . 22 ILE H H 8.31 0.02 1 86 . 22 ILE HA H 4.50 0.02 1 87 . 22 ILE HB H 2.03 0.02 1 88 . 22 ILE HG12 H 1.37 0.02 1 89 . 22 ILE HG13 H 1.22 0.02 1 90 . 22 ILE HG2 H 0.96 0.02 1 91 . 23 THR H H 8.36 0.02 1 92 . 23 THR HA H 4.38 0.02 1 93 . 23 THR HB H 3.29 0.02 1 94 . 23 THR HG2 H 1.33 0.02 1 95 . 24 GLU H H 8.39 0.02 1 96 . 24 GLU HA H 4.33 0.02 1 97 . 24 GLU HB2 H 2.01 0.02 1 98 . 24 GLU HB3 H 2.44 0.02 1 99 . 24 GLU HG2 H 2.20 0.02 1 100 . 25 GLU H H 8.00 0.02 1 101 . 25 GLU HA H 4.26 0.02 1 102 . 25 GLU HB2 H 1.96 0.02 1 103 . 25 GLU HG2 H 2.37 0.02 1 104 . 25 GLU HG3 H 2.14 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_CC_a-BTX _Saveframe_category coupling_constants _Details . loop_ _Experiment_label HOHAHA NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond1 _Spectrometer_frequency_1H 800 _Mol_system_component_name a-bungarotoxin _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 VAL H 2 VAL HA 10.1 . . . 2 3JHNHA 3 CYS H 3 CYS HA 9.8 . . . 3 3JHNHA 4 HIS H 4 HIS HA 8.9 . . . 4 3JHNHA 5 THR H 5 THR HA 9.4 . . . 5 3JHNHA 6 THR H 6 THR HA 9.8 . . . 6 3JHNHA 7 ALA H 7 ALA HA 6.8 . . . 7 3JHNHA 9 SER H 9 SER HA 9 . . . 8 3JHNHA 12 SER H 12 SER HA 10.1 . . . 9 3JHNHA 13 ALA H 13 ALA HA 9.7 . . . 10 3JHNHA 14 VAL H 14 VAL HA 10.8 . . . 11 3JHNHA 15 THR H 15 THR HA 7.6 . . . 12 3JHNHA 16 CYS H 16 CYS HA 5 . . . 13 3JHNHA 19 GLY H 19 GLY HA 11 . . . 14 3JHNHA 20 GLU H 20 GLU HA 9.6 . . . 15 3JHNHA 21 ASN H 21 ASN HA 9.3 . . . 16 3JHNHA 22 LEU H 22 LEU HA 9.5 . . . 17 3JHNHA 23 CYS H 23 CYS HA 9.6 . . . 18 3JHNHA 25 ARG H 25 ARG HA 9.7 . . . 19 3JHNHA 26 LYS H 26 LYS HA 8.4 . . . 20 3JHNHA 27 MET H 27 MET HA 9.1 . . . 21 3JHNHA 28 TRP H 28 TRP HA 8.5 . . . 22 3JHNHA 29 CYS H 29 CYS HA 8.4 . . . 23 3JHNHA 30 ASP H 30 ASP HA 10.5 . . . 24 3JHNHA 32 PHE H 32 PHE HA 9.1 . . . 25 3JHNHA 34 SER H 34 SER HA 3.4 . . . 26 3JHNHA 35 SER H 35 SER HA 10 . . . 27 3JHNHA 36 ARG H 36 ARG HA 7.8 . . . 28 3JHNHA 37 GLY H 37 GLY HA 8.7 . . . 29 3JHNHA 38 LYS H 38 LYS HA 9.7 . . . 30 3JHNHA 39 VAL H 39 VAL HA 8.2 . . . 31 3JHNHA 40 VAL H 40 VAL HA 11 . . . 32 3JHNHA 41 GLU H 41 GLU HA 9.2 . . . 33 3JHNHA 43 GLY H 43 GLY HA 8.1 . . . 34 3JHNHA 44 CYS H 44 CYS HA 9.4 . . . 35 3JHNHA 45 ALA H 45 ALA HA 7.9 . . . 36 3JHNHA 46 ALA H 46 ALA HA 7.8 . . . 37 3JHNHA 47 THR H 47 THR HA 8.7 . . . 38 3JHNHA 48 CYS H 48 CYS HA 4.6 . . . 39 3JHNHA 50 SER H 50 SER HA 5.9 . . . 40 3JHNHA 52 LYS H 52 LYS HA 4.8 . . . 41 3JHNHA 54 TYR H 54 TYR HA 9.8 . . . 42 3JHNHA 55 GLU H 55 GLU HA 9.4 . . . 43 3JHNHA 56 GLU H 56 GLU HA 9.6 . . . 44 3JHNHA 57 VAL H 57 VAL HA 9.1 . . . 45 3JHNHA 58 THR H 58 THR HA 9.4 . . . 46 3JHNHA 59 CYS H 59 CYS HA 9.4 . . . 47 3JHNHA 60 CYS H 60 CYS HA 7.7 . . . 48 3JHNHA 61 SER H 61 SER HA 9.4 . . . 49 3JHNHA 62 THR H 62 THR HA 9.6 . . . 50 3JHNHA 64 LYS H 64 LYS HA 6 . . . 51 3JHNHA 65 CYS H 65 CYS HA 4.6 . . . 52 3JHNHA 66 ASN H 66 ASN HA 9.6 . . . 53 3JHNHA 68 HIS H 68 HIS HA 6.7 . . . 54 3JHNHA 70 LYS H 70 LYS HA 8.7 . . . 55 3JHNHA 71 ARG H 71 ARG HA 7.3 . . . 56 3JHNHA 72 GLN H 72 GLN HA 6.4 . . . 57 3JHNHA 74 GLY H 74 GLY HA 6.1 . . . stop_ save_ save_CC_ap25 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label HOHAHA NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Acetylcholine receptor peptide' _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 GLU H 2 GLU HA 7.1 . . . 2 3JHNHA 3 ARG H 3 ARG HA 6.5 . . . 3 3JHNHA 4 GLY H 4 GLY HA 11.6 . . . 4 3JHNHA 5 TRP H 5 TRP HA 7.1 . . . 5 3JHNHA 6 LYS H 6 LYS HA 8 . . . 6 3JHNHA 7 HIS H 7 HIS HA 8 . . . 7 3JHNHA 8 TRP H 8 TRP HA 10 . . . 8 3JHNHA 9 VAL H 9 VAL HA 9.6 . . . 9 3JHNHA 10 TYR H 10 TYR HA 10 . . . 10 3JHNHA 11 TYR H 11 TYR HA 10.7 . . . 11 3JHNHA 12 THR H 12 THR HA 9 . . . 12 3JHNHA 13 CYS H 13 CYS HA 7 . . . 13 3JHNHA 14 CYS H 14 CYS HA 11 . . . 14 3JHNHA 16 ASP H 16 ASP HA 8.5 . . . 15 3JHNHA 17 THR H 17 THR HA 10 . . . 16 3JHNHA 19 TYR H 19 TYR HA 11 . . . 17 3JHNHA 20 LEU H 20 LEU HA 12 . . . 18 3JHNHA 21 ASP H 21 ASP HA 8 . . . 19 3JHNHA 22 ILE H 22 ILE HA 8.8 . . . 20 3JHNHA 23 THR H 23 THR HA 7.3 . . . 21 3JHNHA 24 GLU H 24 GLU HA 8 . . . 22 3JHNHA 25 GLU H 25 GLU HA 7.4 . . . stop_ save_