data_5988 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments of alpha-bungarotoxin/nicotinic acetilcholine receptor mimotope complex ; _BMRB_accession_number 5988 _BMRB_flat_file_name bmr5988.str _Entry_type original _Submission_date 2003-10-30 _Accession_date 2003-10-30 _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 Ciutti Arianna . . 2 Spiga Ottavia . . 3 Bernini Andrea . . 4 Scarselli Maria . . 5 Bracci Luisa . . 6 Lozzi Luisa . . 7 Lelli Barbara . . 8 Falciani Chiara . . 9 Neri Paolo . . 10 Niccolai Neri . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 480 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4948 'A BUNGAROTOXIN' stop_ _Original_release_date 2005-11-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR and MD studies on the interaction between ligand peptides and alpha-bungarotoxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15178256 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernini Andrea . . 2 Ciutti Arianna . . 3 Spiga Ottavia . . 4 Scarselli Maria . . 5 Klein S. . . 6 Vannetti S. . . 7 Bracci Luisa . . 8 Lozzi Luisa . . 9 Lelli Barbara . . 10 Falciani Chiara . . 11 Neri Paolo . . 12 Niccolai Neri . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 339 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1169 _Page_last 1177 _Year 2004 _Details . loop_ _Keyword 'alpha bungarotoxin' 'protein-peptide complex' 'nAChR mimotope' toxin 'beta strand' stop_ save_ ################################## # Molecular system description # ################################## save_a-btx-nAChR_mimotope_complex _Saveframe_category molecular_system _Mol_system_name 'alpha-bungarotoxin/ nicotinic acetylcholine receptor mimotope complex' _Abbreviation_common 'a-btx/nAChR mimotope complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-bungarotoxin $a-btx 'pDD receptor' $pDD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function alpha-neurotoxin stop_ _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 7994 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; IVCHTTATSPISAVTCPPGE NLCYRKMWCDAFCSSRGKVV ELGCAATCPSKKPYEEVTCC STDKCNPHPKQRPG ; 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 GLN 72 ARG 73 PRO 74 GLY 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 SWISS-PROT P60616 'Alpha-bungarotoxin isoform V31 precursor (Alpha-Bgt(V31)) (Alpha-BTX V31) (BGTX V31) (Long neurotoxin 1)' 100.00 95 98.65 98.65 7.23e-36 SWISS-PROT Q7T3J2 'Alpha-bungarotoxin, isoform A31 precursor' 100.00 95 100.00 100.00 3.01e-36 GenBank AAC83989 'alpha-bungarotoxin isoform R1 [Bungarus multicinctus]' 100.00 74 98.65 100.00 3.19e-35 SWISS-PROT P60615 'Alpha-bungarotoxin isoform A31 precursor (Alpha-Bgt(A31)) (Alpha-BTX A31) (BGTX A31) (Long neurotoxin 1)' 100.00 95 100.00 100.00 3.01e-36 GenBank AAC83983 'alpha-bungarotoxin isoform R2 [Bungarus multicinctus]' 100.00 74 98.65 100.00 3.19e-35 GenBank AAC83984 'alpha-bungarotoxin isoform R3 [Bungarus multicinctus]' 100.00 74 98.65 100.00 3.19e-35 GenBank AAC83981 'alpha-bungarotoxin precursor [Bungarus multicinctus]' 100.00 95 100.00 100.00 3.01e-36 GenBank AAC83982 'alpha-bungarotoxin [Bungarus multicinctus]' 100.00 74 98.65 100.00 3.19e-35 EMBL CAB51842 'alpha-bungarotoxin (A31) [Bungarus multicinctus]' 100.00 95 100.00 100.00 3.01e-36 EMBL CAB51843 'alpha-bungarotoxin (V31) [Bungarus multicinctus]' 100.00 95 98.65 98.65 7.23e-36 EMBL CAB50692 'snake venom [Bungarus multicinctus]' 100.00 95 98.65 98.65 7.42e-36 EMBL CAB51841 'alpha-bungarotoxin (V31) [Bungarus multicinctus]' 100.00 95 98.65 98.65 7.23e-36 PDB 2QC1 'Crystal Structure Of The Extracellular Domain Of The Nicotinic Acetylcholine Receptor 1 Subunit Bound To Alpha- Bungarotoxin At 1.9 A Resolution' 100.00 74 98.65 98.65 4.21e-35 EMBL CAA63045 'alpha-bungarotoxin [Bungarus multicinctus]' 100.00 74 100.00 100.00 1.38e-35 PDB 1RGJ 'Nmr Structure Of The Complex Between Alpha-Bungarotoxin And Mimotope Of The Nicotinic Acetilcholine Receptor With Enhanced Activity' 100.00 74 100.00 100.00 1.38e-35 PDB 2BTX 'Solution Nmr Structure Of The Complex Of Alpha-Bungarotoxin With A Library Derived Peptide, Nmr, Minimized Average Structure' 100.00 74 100.00 100.00 1.38e-35 PDB 1L4W 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' 100.00 74 100.00 100.00 1.38e-35 PDB 1LJZ 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' 100.00 74 100.00 100.00 1.38e-35 PDB 1KFH 'Solution Structure Of Alpha-Bungarotoxin By Nmr Spectroscopy' 100.00 74 100.00 100.00 1.38e-35 PDB 1KL8 'Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence On The Alpha7 Subunit Of A Neuronal Nicotinic Acetylcholine Receptor' 100.00 74 100.00 100.00 1.38e-35 PDB 1JBD 'Nmr Structure Of The Complex Between Alpha-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor' 98.65 74 100.00 100.00 6.02e-35 PDB 1KC4 'Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence On The Alpha7 Subunit Of A Neuronal Nicotinic Acetylcholine Receptor' 100.00 74 100.00 100.00 1.38e-35 PDB 1IK8 'Nmr Structure Of Alpha-Bungarotoxin' 100.00 74 100.00 100.00 1.38e-35 PDB 1IKC 'Nmr Structure Of Alpha-Bungarotoxin' 100.00 74 100.00 100.00 1.38e-35 PDB 1IDI 'The Nmr Solution Structure Of Alpha-Bungarotoxin' 100.00 74 100.00 100.00 1.38e-35 PDB 1IDL 'The Nmr Solution Structure Of Alpha-Bungarotoxin' 100.00 74 100.00 100.00 1.38e-35 PDB 1IDG 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' 100.00 74 100.00 100.00 1.38e-35 PDB 1IDH 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' 100.00 74 100.00 100.00 1.38e-35 PDB 1HC9 'A-Bungarotoxin Complexed With High Affinity Peptide' 100.00 74 100.00 100.00 1.38e-35 PDB 1HOY 'Nmr Structure Of The Complex Between A-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor' 98.65 74 100.00 100.00 6.02e-35 PDB 1HAA 'A Beta-Hairpin Structure In A 13-Mer Peptide That Binds A- Bungarotoxin With High Affinity And Neutralizes Its Toxicity' 100.00 74 100.00 100.00 1.38e-35 PDB 1HAJ 'A Beta-Hairpin Structure In A 13-Mer Peptide That Binds A- Bungarotoxin With High Affinity And Neutralizes Its Toxicity' 100.00 74 100.00 100.00 1.38e-35 PDB 1ABT 'Nmr Solution Structure Of An Alpha-Bungarotoxin(Slash) Nicotinic Receptor Peptide Complex' 100.00 74 100.00 100.00 1.38e-35 PDB 1BXP 'Solution Nmr Structure Of The Complex Of Alpha-Bungarotoxin With A Library Derived Peptide, 20 Structures' 100.00 74 100.00 100.00 1.38e-35 BMRB 5024 alpha-neurotoxin 100.00 74 100.00 100.00 1.38e-35 BMRB 5025 alpha-neurotoxin 100.00 74 100.00 100.00 1.38e-35 BMRB 4948 A-BUNGAROTOXIN 100.00 74 100.00 100.00 1.38e-35 BMRB 5006 alpha-bungarotoxin 100.00 74 100.00 100.00 1.38e-35 BMRB 15130 alpha-BTX 100.00 74 100.00 100.00 1.38e-35 BMRB 4195 alpha-Bungarotoxin 100.00 74 100.00 100.00 1.38e-35 stop_ save_ save_pDD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'mimotope of the nicotinic acetylcholine receptor' _Abbreviation_common pDD _Molecular_mass 1707 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence FRYYESSLEPWDD loop_ _Residue_seq_code _Residue_label 1 PHE 2 ARG 3 TYR 4 TYR 5 GLU 6 SER 7 SER 8 LEU 9 GLU 10 PRO 11 TRP 12 ASP 13 ASP stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2005-11-22 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 5988 'mimotope of the nicotinic acetylcholine receptor' 100.00 13 100 100 1.2 PDB 1RGJ 'B Chain B, Nmr Structure Of The ComplexBetween Alpha-Bungarotoxin And Mimotope Of TheNicotinic Acetilcholine Receptor With Enhanced Activity' 100.00 13 100 100 1.2 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $a-btx cobra 8616 Eubacteria Metazoa . . venom $pDD . . . . . . . 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 $a-btx vendor . . . . . $pDD 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $a-btx 0.5 mM . $pDD 0.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_XwinNMR _Saveframe_category software _Name XwinNMR _Version 2.1 loop_ _Task 'data collection' 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Advance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ save_1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.7 0.1 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name alpha-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 . 1 ILE HA H 4.170 0.01 1 2 . 1 ILE HB H 1.860 0.01 1 3 . 1 ILE HG12 H 1.180 0.01 1 4 . 1 ILE HG13 H 1.180 0.01 1 5 . 1 ILE HD1 H 0.730 0.01 1 6 . 1 ILE HG2 H 0.870 0.01 1 7 . 2 VAL H H 8.090 0.01 1 8 . 2 VAL HA H 4.990 0.01 1 9 . 2 VAL HB H 1.540 0.01 1 10 . 2 VAL HG2 H 0.570 0.01 2 11 . 2 VAL HG1 H 0.850 0.01 2 12 . 3 CYS H H 8.750 0.01 1 13 . 3 CYS HA H 5.050 0.01 1 14 . 3 CYS HB3 H 2.450 0.01 2 15 . 3 CYS HB2 H 2.970 0.01 2 16 . 4 HIS H H 9.190 0.01 1 17 . 4 HIS HA H 5.070 0.01 1 18 . 4 HIS HB3 H 2.530 0.01 2 19 . 4 HIS HB2 H 2.740 0.01 2 20 . 4 HIS HD2 H 8.750 0.01 3 21 . 4 HIS HE2 H 8.750 0.01 3 22 . 4 HIS HE1 H 7.810 0.01 3 23 . 4 HIS HD1 H 7.810 0.01 3 24 . 5 THR H H 9.010 0.01 1 25 . 5 THR HA H 5.280 0.01 1 26 . 5 THR HB H 4.020 0.01 1 27 . 5 THR HG2 H 1.360 0.01 1 28 . 5 THR HG1 H 6.340 0.01 1 29 . 6 THR H H 8.120 0.01 1 30 . 6 THR HA H 4.540 0.01 1 31 . 6 THR HB H 5.210 0.01 1 32 . 6 THR HG2 H 1.630 0.01 1 33 . 6 THR HG1 H 6.740 0.01 1 34 . 7 ALA H H 9.290 0.01 1 35 . 7 ALA HA H 4.580 0.01 1 36 . 7 ALA HB H 1.400 0.01 1 37 . 8 THR H H 7.070 0.01 1 38 . 8 THR HA H 4.420 0.01 1 39 . 8 THR HB H 4.260 0.01 1 40 . 8 THR HG2 H 1.220 0.01 1 41 . 8 THR HG1 H 6.990 0.01 1 42 . 9 SER H H 8.270 0.01 1 43 . 9 SER HA H 4.800 0.01 1 44 . 9 SER HB3 H 3.920 0.01 1 45 . 9 SER HB2 H 3.920 0.01 1 46 . 10 PRO HA H 4.930 0.01 1 47 . 10 PRO HB3 H 2.190 0.01 2 48 . 10 PRO HB2 H 2.530 0.01 2 49 . 10 PRO HG3 H 1.930 0.01 1 50 . 10 PRO HG2 H 1.930 0.01 1 51 . 10 PRO HD3 H 3.480 0.01 2 52 . 10 PRO HD2 H 3.620 0.01 2 53 . 11 ILE H H 8.650 0.01 1 54 . 11 ILE HA H 3.850 0.01 1 55 . 11 ILE HB H 1.480 0.01 1 56 . 11 ILE HG12 H 0.300 0.01 1 57 . 11 ILE HG13 H 0.360 0.01 1 58 . 11 ILE HD1 H 0.780 0.01 1 59 . 11 ILE HG2 H 0.890 0.01 1 60 . 12 SER H H 7.560 0.01 1 61 . 12 SER HA H 4.940 0.01 1 62 . 12 SER HB3 H 3.860 0.01 1 63 . 12 SER HB2 H 3.860 0.01 1 64 . 13 ALA H H 8.200 0.01 1 65 . 13 ALA HA H 5.110 0.01 1 66 . 13 ALA HB H 0.890 0.01 1 67 . 14 VAL H H 8.890 0.01 1 68 . 14 VAL HA H 4.660 0.01 1 69 . 14 VAL HB H 2.070 0.01 1 70 . 14 VAL HG2 H 0.860 0.01 2 71 . 15 THR H H 8.480 0.01 1 72 . 15 THR HA H 4.450 0.01 1 73 . 15 THR HB H 4.010 0.01 1 74 . 15 THR HG2 H 1.240 0.01 1 75 . 16 CYS H H 8.830 0.01 1 76 . 16 CYS HA H 4.990 0.01 1 77 . 16 CYS HB3 H 2.990 0.01 2 78 . 16 CYS HB2 H 3.380 0.01 2 79 . 17 PRO HA H 4.710 0.01 1 80 . 17 PRO HB3 H 1.770 0.01 2 81 . 17 PRO HB2 H 2.390 0.01 2 82 . 17 PRO HG3 H 1.900 0.01 2 83 . 17 PRO HG2 H 2.020 0.01 2 84 . 17 PRO HD3 H 3.770 0.01 2 85 . 17 PRO HD2 H 3.930 0.01 2 86 . 18 PRO HA H 4.290 0.01 1 87 . 18 PRO HB3 H 2.320 0.01 2 88 . 18 PRO HB2 H 2.150 0.01 2 89 . 18 PRO HG3 H 2.020 0.01 1 90 . 18 PRO HG2 H 2.020 0.01 1 91 . 18 PRO HD3 H 3.870 0.01 2 92 . 18 PRO HD2 H 3.590 0.01 2 93 . 19 GLY H H 8.730 0.01 1 94 . 19 GLY HA3 H 3.680 0.01 2 95 . 19 GLY HA2 H 4.290 0.01 2 96 . 20 GLU H H 7.880 0.01 1 97 . 20 GLU HA H 4.290 0.01 1 98 . 20 GLU HB3 H 2.130 0.01 1 99 . 20 GLU HB2 H 2.130 0.01 1 100 . 20 GLU HG3 H 1.630 0.01 2 101 . 20 GLU HG2 H 1.870 0.01 2 102 . 21 ASN H H 7.760 0.01 1 103 . 21 ASN HA H 4.980 0.01 1 104 . 21 ASN HB3 H 2.680 0.01 2 105 . 21 ASN HB2 H 3.010 0.01 2 106 . 21 ASN HD21 H 6.970 0.01 2 107 . 21 ASN HD22 H 7.420 0.01 2 108 . 22 LEU H H 8.320 0.01 1 109 . 22 LEU HA H 5.000 0.01 1 110 . 22 LEU HB3 H 1.500 0.01 2 111 . 22 LEU HB2 H 1.720 0.01 2 112 . 22 LEU HG H 1.590 0.01 1 113 . 22 LEU HD1 H 0.720 0.01 2 114 . 22 LEU HD2 H 0.790 0.01 2 115 . 23 CYS H H 8.730 0.01 1 116 . 23 CYS HA H 5.950 0.01 1 117 . 23 CYS HB3 H 2.840 0.01 2 118 . 23 CYS HB2 H 3.240 0.01 2 119 . 24 TYR H H 9.000 0.01 1 120 . 24 TYR HA H 6.030 0.01 1 121 . 24 TYR HB3 H 2.680 0.01 2 122 . 24 TYR HB2 H 2.990 0.01 2 123 . 24 TYR HD1 H 6.680 0.01 1 124 . 24 TYR HE1 H 6.760 0.01 1 125 . 24 TYR HE2 H 6.760 0.01 1 126 . 24 TYR HD2 H 6.680 0.01 1 127 . 25 ARG H H 9.020 0.01 1 128 . 25 ARG HA H 5.280 0.01 1 129 . 25 ARG HB3 H 1.370 0.01 2 130 . 25 ARG HB2 H 1.640 0.01 2 131 . 25 ARG HG3 H 1.700 0.01 1 132 . 25 ARG HG2 H 1.700 0.01 1 133 . 25 ARG HD3 H 3.250 0.01 2 134 . 26 LYS H H 9.950 0.01 1 135 . 26 LYS HA H 5.810 0.01 1 136 . 26 LYS HB3 H 1.600 0.01 1 137 . 26 LYS HB2 H 1.600 0.01 1 138 . 26 LYS HG3 H 2.140 0.01 1 139 . 26 LYS HG2 H 2.140 0.01 1 140 . 26 LYS HD3 H 1.900 0.01 1 141 . 26 LYS HD2 H 1.900 0.01 1 142 . 26 LYS HE3 H 2.550 0.01 1 143 . 26 LYS HE2 H 2.550 0.01 1 144 . 27 MET H H 9.200 0.01 1 145 . 27 MET HA H 6.220 0.01 1 146 . 27 MET HB3 H 1.960 0.01 2 147 . 27 MET HB2 H 2.020 0.01 2 148 . 27 MET HG3 H 2.400 0.01 2 149 . 27 MET HG2 H 2.720 0.01 2 150 . 27 MET HE H 1.980 0.01 1 151 . 28 TRP H H 7.960 0.01 1 152 . 28 TRP HA H 5.160 0.01 1 153 . 28 TRP HB3 H 3.480 0.01 2 154 . 28 TRP HB2 H 3.750 0.01 2 155 . 28 TRP HD1 H 6.960 0.01 1 156 . 28 TRP HE1 H 7.570 0.01 3 157 . 28 TRP HZ2 H 7.270 0.01 3 158 . 28 TRP HH2 H 9.540 0.01 1 159 . 28 TRP HZ3 H 7.270 0.01 3 160 . 29 CYS H H 9.550 0.01 1 161 . 29 CYS HA H 5.380 0.01 1 162 . 29 CYS HB3 H 3.060 0.01 2 163 . 29 CYS HB2 H 3.430 0.01 2 164 . 30 ASP H H 9.370 0.01 1 165 . 30 ASP HA H 4.970 0.01 1 166 . 30 ASP HB3 H 2.630 0.01 2 167 . 30 ASP HB2 H 3.010 0.01 2 168 . 31 ALA H H 8.120 0.01 1 169 . 31 ALA HA H 4.030 0.01 1 170 . 31 ALA HB H 1.030 0.01 1 171 . 32 PHE H H 8.780 0.01 1 172 . 32 PHE HA H 4.880 0.01 1 173 . 32 PHE HB3 H 3.240 0.01 2 174 . 32 PHE HB2 H 2.850 0.01 2 175 . 32 PHE HD1 H 5.910 0.01 1 176 . 32 PHE HD2 H 5.910 0.01 1 177 . 33 CYS H H 7.890 0.01 1 178 . 33 CYS HA H 4.280 0.01 1 179 . 33 CYS HB3 H 4.020 0.01 2 180 . 33 CYS HB2 H 4.130 0.01 2 181 . 34 SER H H 8.800 0.01 1 182 . 34 SER HA H 4.260 0.01 1 183 . 34 SER HB3 H 3.950 0.01 1 184 . 34 SER HB2 H 3.950 0.01 1 185 . 35 SER H H 7.750 0.01 1 186 . 35 SER HA H 4.760 0.01 1 187 . 35 SER HB3 H 3.800 0.01 2 188 . 35 SER HB2 H 3.700 0.01 2 189 . 36 ARG H H 8.240 0.01 1 190 . 36 ARG HA H 4.630 0.01 1 191 . 36 ARG HB3 H 1.910 0.01 1 192 . 36 ARG HB2 H 1.910 0.01 1 193 . 36 ARG HG3 H 1.750 0.01 1 194 . 36 ARG HG2 H 1.750 0.01 1 195 . 36 ARG HD3 H 3.250 0.01 1 196 . 36 ARG HD2 H 3.250 0.01 1 197 . 36 ARG HE H 7.500 0.01 1 198 . 36 ARG HH21 H 7.180 0.01 1 199 . 37 GLY H H 7.470 0.01 1 200 . 37 GLY HA3 H 3.900 0.01 2 201 . 37 GLY HA2 H 4.540 0.01 2 202 . 38 LYS H H 9.700 0.01 1 203 . 38 LYS HA H 4.260 0.01 1 204 . 38 LYS HB3 H 1.540 0.01 2 205 . 38 LYS HB2 H 1.730 0.01 2 206 . 38 LYS HG3 H 1.410 0.01 2 207 . 38 LYS HE3 H 3.040 0.01 1 208 . 38 LYS HE2 H 3.040 0.01 1 209 . 39 VAL H H 8.590 0.01 1 210 . 39 VAL HA H 3.510 0.01 1 211 . 39 VAL HB H 0.140 0.01 1 212 . 39 VAL HG2 H 0.270 0.01 2 213 . 39 VAL HG1 H 0.340 0.01 2 214 . 40 VAL H H 8.050 0.01 1 215 . 40 VAL HA H 4.450 0.01 1 216 . 40 VAL HB H 1.480 0.01 1 217 . 40 VAL HG2 H 0.490 0.01 2 218 . 40 VAL HG1 H 0.580 0.01 2 219 . 41 GLU H H 9.200 0.01 1 220 . 41 GLU HA H 5.060 0.01 1 221 . 41 GLU HB3 H 2.290 0.01 2 222 . 41 GLU HB2 H 2.520 0.01 2 223 . 42 LEU H H 8.780 0.01 1 224 . 42 LEU HA H 4.870 0.01 1 225 . 42 LEU HB3 H 1.580 0.01 1 226 . 42 LEU HB2 H 1.580 0.01 1 227 . 42 LEU HG H 1.270 0.01 1 228 . 42 LEU HD1 H 0.750 0.01 1 229 . 42 LEU HD2 H 0.750 0.01 1 230 . 43 GLY H H 6.740 0.01 1 231 . 43 GLY HA3 H 4.030 0.01 2 232 . 43 GLY HA2 H 4.340 0.01 2 233 . 44 CYS H H 8.450 0.01 1 234 . 44 CYS HA H 5.600 0.01 1 235 . 44 CYS HB3 H 3.300 0.01 2 236 . 44 CYS HB2 H 3.170 0.01 2 237 . 45 ALA H H 9.290 0.01 1 238 . 45 ALA HA H 4.580 0.01 1 239 . 45 ALA HB H 1.410 0.01 1 240 . 46 ALA H H 8.720 0.01 1 241 . 46 ALA HA H 4.860 0.01 1 242 . 46 ALA HB H 1.500 0.01 1 243 . 47 THR H H 7.400 0.01 1 244 . 47 THR HA H 4.340 0.01 1 245 . 47 THR HB H 3.960 0.01 1 246 . 47 THR HG2 H 1.140 0.01 1 247 . 48 CYS H H 8.980 0.01 1 248 . 48 CYS HA H 4.590 0.01 1 249 . 48 CYS HB3 H 2.980 0.01 2 250 . 48 CYS HB2 H 3.200 0.01 2 251 . 49 PRO HA H 4.130 0.01 1 252 . 49 PRO HB3 H 1.520 0.01 2 253 . 49 PRO HB2 H 2.070 0.01 2 254 . 49 PRO HG3 H 1.000 0.01 2 255 . 49 PRO HG2 H 1.360 0.01 2 256 . 49 PRO HD3 H 3.440 0.01 2 257 . 49 PRO HD2 H 3.590 0.01 2 258 . 50 SER H H 8.040 0.01 1 259 . 50 SER HA H 4.210 0.01 1 260 . 50 SER HB3 H 3.780 0.01 1 261 . 50 SER HB2 H 3.780 0.01 1 262 . 51 LYS H H 8.270 0.01 1 263 . 51 LYS HA H 4.420 0.01 1 264 . 51 LYS HB3 H 1.700 0.01 2 265 . 51 LYS HB2 H 1.860 0.01 2 266 . 51 LYS HG3 H 1.480 0.01 1 267 . 51 LYS HG2 H 1.480 0.01 1 268 . 51 LYS HD3 H 1.340 0.01 1 269 . 51 LYS HD2 H 1.340 0.01 1 270 . 51 LYS HE3 H 3.100 0.01 1 271 . 51 LYS HE2 H 3.100 0.01 1 272 . 52 LYS H H 8.670 0.01 1 273 . 52 LYS HA H 4.510 0.01 1 274 . 52 LYS HB3 H 0.870 0.01 1 275 . 52 LYS HB2 H 0.870 0.01 1 276 . 52 LYS HG3 H 1.340 0.01 1 277 . 52 LYS HG2 H 1.340 0.01 1 278 . 52 LYS HD3 H 1.450 0.01 2 279 . 52 LYS HD2 H 1.620 0.01 2 280 . 52 LYS HE3 H 2.860 0.01 1 281 . 52 LYS HE2 H 2.860 0.01 1 282 . 53 PRO HA H 4.200 0.01 1 283 . 53 PRO HB3 H 1.770 0.01 2 284 . 53 PRO HB2 H 2.220 0.01 2 285 . 53 PRO HG3 H 1.980 0.01 1 286 . 53 PRO HG2 H 1.980 0.01 1 287 . 53 PRO HD3 H 3.550 0.01 2 288 . 53 PRO HD2 H 3.770 0.01 2 289 . 54 TYR H H 7.090 0.01 1 290 . 54 TYR HA H 4.550 0.01 1 291 . 54 TYR HB3 H 3.160 0.01 2 292 . 54 TYR HB2 H 3.530 0.01 2 293 . 54 TYR HD1 H 6.770 0.01 1 294 . 54 TYR HE1 H 7.120 0.01 1 295 . 54 TYR HE2 H 7.120 0.01 1 296 . 54 TYR HD2 H 6.770 0.01 1 297 . 55 GLU H H 7.660 0.01 1 298 . 55 GLU HA H 5.050 0.01 1 299 . 55 GLU HB3 H 1.910 0.01 2 300 . 55 GLU HB2 H 2.130 0.01 2 301 . 55 GLU HG3 H 1.820 0.01 1 302 . 55 GLU HG2 H 1.820 0.01 1 303 . 56 GLU H H 8.880 0.01 1 304 . 56 GLU HA H 4.800 0.01 1 305 . 56 GLU HB3 H 1.820 0.01 2 306 . 56 GLU HB2 H 2.110 0.01 2 307 . 56 GLU HG3 H 1.820 0.01 2 308 . 57 VAL H H 8.520 0.01 1 309 . 57 VAL HA H 5.280 0.01 1 310 . 57 VAL HB H 1.900 0.01 1 311 . 57 VAL HG2 H 0.900 0.01 2 312 . 57 VAL HG1 H 0.960 0.01 2 313 . 58 THR H H 9.140 0.01 1 314 . 58 THR HA H 4.750 0.01 1 315 . 58 THR HB H 4.020 0.01 1 316 . 58 THR HG2 H 1.240 0.01 1 317 . 58 THR HG1 H 6.200 0.01 1 318 . 59 CYS H H 9.230 0.01 1 319 . 59 CYS HA H 5.640 0.01 1 320 . 59 CYS HB3 H 3.000 0.01 2 321 . 59 CYS HB2 H 3.750 0.01 2 322 . 60 CYS H H 9.050 0.01 1 323 . 60 CYS HA H 5.200 0.01 1 324 . 60 CYS HB3 H 3.450 0.01 2 325 . 60 CYS HB2 H 3.340 0.01 2 326 . 61 SER H H 8.850 0.01 1 327 . 61 SER HA H 4.950 0.01 1 328 . 61 SER HB3 H 3.810 0.01 2 329 . 61 SER HB2 H 4.200 0.01 2 330 . 62 THR H H 7.500 0.01 1 331 . 62 THR HA H 4.780 0.01 1 332 . 62 THR HB H 4.290 0.01 1 333 . 62 THR HG2 H 1.220 0.01 1 334 . 63 ASP H H 8.360 0.01 1 335 . 63 ASP HA H 5.000 0.01 1 336 . 63 ASP HB3 H 2.090 0.01 2 337 . 63 ASP HB2 H 2.330 0.01 2 338 . 64 LYS H H 9.970 0.01 1 339 . 64 LYS HA H 3.160 0.01 1 340 . 64 LYS HB3 H 0.320 0.01 2 341 . 64 LYS HB2 H 0.950 0.01 2 342 . 64 LYS HG3 H 1.450 0.01 1 343 . 64 LYS HG2 H 1.450 0.01 1 344 . 64 LYS HD3 H 1.710 0.01 1 345 . 64 LYS HD2 H 1.710 0.01 1 346 . 64 LYS HE3 H 2.660 0.01 1 347 . 64 LYS HE2 H 2.660 0.01 1 348 . 65 CYS H H 7.620 0.01 1 349 . 65 CYS HA H 4.570 0.01 1 350 . 65 CYS HB3 H 3.540 0.01 2 351 . 65 CYS HB2 H 3.770 0.01 2 352 . 66 ASN H H 9.000 0.01 1 353 . 66 ASN HA H 4.970 0.01 1 354 . 66 ASN HB3 H 1.980 0.01 2 355 . 66 ASN HB2 H 2.510 0.01 2 356 . 66 ASN HD21 H 7.500 0.01 2 357 . 66 ASN HD22 H 7.850 0.01 2 358 . 67 PRO HA H 3.670 0.01 1 359 . 67 PRO HB3 H 2.200 0.01 2 360 . 67 PRO HB2 H 2.120 0.01 2 361 . 67 PRO HG3 H 1.800 0.01 1 362 . 67 PRO HG2 H 1.800 0.01 1 363 . 67 PRO HD3 H 3.550 0.01 2 364 . 68 HIS H H 8.500 0.01 1 365 . 68 HIS HA H 4.090 0.01 1 366 . 68 HIS HB3 H 2.600 0.01 2 367 . 68 HIS HB2 H 2.650 0.01 2 368 . 68 HIS HD2 H 7.040 0.01 3 369 . 68 HIS HE2 H 7.040 0.01 3 370 . 68 HIS HE1 H 6.370 0.01 3 371 . 68 HIS HD1 H 6.370 0.01 3 372 . 69 PRO HA H 4.320 0.01 1 373 . 69 PRO HB3 H 2.340 0.01 2 374 . 69 PRO HB2 H 2.160 0.01 2 375 . 69 PRO HG3 H 1.880 0.01 2 376 . 69 PRO HG2 H 1.800 0.01 2 377 . 69 PRO HD3 H 3.150 0.01 1 378 . 69 PRO HD2 H 3.150 0.01 1 379 . 70 LYS H H 11.160 0.01 1 380 . 70 LYS HA H 4.460 0.01 1 381 . 70 LYS HB3 H 1.820 0.01 2 382 . 70 LYS HB2 H 2.170 0.01 2 383 . 70 LYS HG3 H 2.000 0.01 1 384 . 70 LYS HG2 H 2.000 0.01 1 385 . 70 LYS HD3 H 1.650 0.01 1 386 . 70 LYS HD2 H 1.650 0.01 1 387 . 70 LYS HE3 H 2.660 0.01 1 388 . 70 LYS HE2 H 2.660 0.01 1 389 . 71 GLN H H 8.300 0.01 1 390 . 71 GLN HA H 4.280 0.01 1 391 . 71 GLN HB3 H 2.060 0.01 2 392 . 71 GLN HB2 H 2.170 0.01 2 393 . 71 GLN HG3 H 1.930 0.01 1 394 . 71 GLN HG2 H 1.930 0.01 1 395 . 71 GLN HE21 H 6.110 0.01 2 396 . 71 GLN HE22 H 7.350 0.01 2 397 . 72 ARG H H 8.210 0.01 1 398 . 72 ARG HA H 4.620 0.01 1 399 . 72 ARG HB3 H 1.770 0.01 1 400 . 72 ARG HB2 H 1.770 0.01 1 401 . 72 ARG HG3 H 1.890 0.01 1 402 . 72 ARG HG2 H 1.890 0.01 1 403 . 72 ARG HD3 H 3.200 0.01 1 404 . 72 ARG HD2 H 3.200 0.01 1 405 . 73 PRO HA H 4.490 0.01 1 406 . 73 PRO HB3 H 2.260 0.01 2 407 . 73 PRO HB2 H 2.060 0.01 2 408 . 73 PRO HG3 H 2.010 0.01 1 409 . 73 PRO HG2 H 2.010 0.01 1 410 . 73 PRO HD3 H 3.690 0.01 2 411 . 73 PRO HD2 H 3.800 0.01 2 412 . 74 GLY H H 7.920 0.01 1 413 . 74 GLY HA3 H 3.700 0.01 2 414 . 74 GLY HA2 H 3.850 0.01 2 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'pDD receptor' _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 PHE HA H 4.660 0.01 1 2 . 1 PHE HB2 H 3.320 0.01 2 3 . 2 ARG H H 8.030 0.01 1 4 . 2 ARG HA H 4.190 0.01 1 5 . 2 ARG HB3 H 2.560 0.01 2 6 . 2 ARG HB2 H 2.100 0.01 2 7 . 2 ARG HG3 H 1.800 0.01 1 8 . 2 ARG HG2 H 1.800 0.01 1 9 . 2 ARG HD3 H 3.050 0.01 1 10 . 2 ARG HD2 H 3.050 0.01 1 11 . 3 TYR H H 8.020 0.01 1 12 . 3 TYR HA H 4.540 0.01 1 13 . 3 TYR HB3 H 2.900 0.01 2 14 . 3 TYR HB2 H 3.010 0.01 2 15 . 4 TYR H H 8.220 0.01 1 16 . 4 TYR HA H 4.470 0.01 1 17 . 4 TYR HB3 H 2.950 0.01 2 18 . 4 TYR HB2 H 2.880 0.01 2 19 . 5 GLU H H 8.130 0.01 1 20 . 5 GLU HA H 4.530 0.01 1 21 . 5 GLU HB3 H 2.070 0.01 2 22 . 5 GLU HB2 H 1.760 0.01 2 23 . 5 GLU HG3 H 2.250 0.01 1 24 . 5 GLU HG2 H 2.250 0.01 1 25 . 6 SER H H 8.200 0.01 1 26 . 6 SER HA H 4.260 0.01 1 27 . 6 SER HB3 H 3.900 0.01 2 28 . 7 SER H H 8.160 0.01 1 29 . 7 SER HA H 4.330 0.01 1 30 . 7 SER HB3 H 3.910 0.01 1 31 . 7 SER HB2 H 3.910 0.01 1 32 . 8 LEU H H 8.170 0.01 1 33 . 8 LEU HA H 4.320 0.01 1 34 . 8 LEU HB3 H 1.700 0.01 1 35 . 8 LEU HB2 H 1.700 0.01 1 36 . 8 LEU HD1 H 0.750 0.01 2 37 . 8 LEU HD2 H 0.790 0.01 2 38 . 9 GLU H H 8.300 0.01 1 39 . 9 GLU HA H 4.280 0.01 1 40 . 9 GLU HB3 H 2.060 0.01 2 41 . 9 GLU HB2 H 1.940 0.01 2 42 . 9 GLU HG3 H 2.270 0.01 1 43 . 9 GLU HG2 H 2.270 0.01 1 44 . 10 PRO HA H 4.200 0.01 1 45 . 10 PRO HB3 H 2.260 0.01 2 46 . 10 PRO HB2 H 2.090 0.01 2 47 . 10 PRO HG3 H 1.860 0.01 1 48 . 10 PRO HG2 H 1.860 0.01 1 49 . 10 PRO HD3 H 3.450 0.01 2 50 . 11 TRP H H 7.840 0.01 1 51 . 11 TRP HA H 4.670 0.01 1 52 . 11 TRP HB3 H 3.270 0.01 1 53 . 11 TRP HB2 H 3.270 0.01 1 54 . 11 TRP HD1 H 7.500 0.01 1 55 . 11 TRP HE1 H 6.700 0.01 3 56 . 11 TRP HZ2 H 7.200 0.01 3 57 . 11 TRP HH2 H 10.900 0.01 1 58 . 11 TRP HZ3 H 7.620 0.01 3 59 . 12 ASP H H 7.920 0.01 1 60 . 12 ASP HA H 4.570 0.01 1 61 . 12 ASP HB3 H 2.590 0.01 2 62 . 12 ASP HB2 H 2.470 0.01 2 63 . 13 ASP H H 8.620 0.01 1 64 . 13 ASP HA H 4.680 0.01 1 65 . 13 ASP HB3 H 2.770 0.01 2 66 . 13 ASP HB2 H 2.640 0.01 2 stop_ save_