data_4195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of the Complex of Alpha-Bungarotoxin with a Library-Derived Peptide (NMR, Average Structure) ; _BMRB_accession_number 4195 _BMRB_flat_file_name bmr4195.str _Entry_type original _Submission_date 1998-09-07 _Accession_date 1998-09-08 _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 Scherf T. . . 2 Balass M. . . 3 Fuchs S. . . 4 Katchalski-Katzir E. . . 5 Anglister J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-22 update BMRB 'second polypeptide chain added' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Scherf, T., Balass M., Fuchs, S., Katchalski-Katzir, E., and Anglister, J., "Three-Dimensional Solution Structure of the Complex of Alpha-Bungarotoxin with a Library-Derived Peptide", Proc. Natl. Acad. Sci. U.S.A. 94, 6059-6064 (1997). ; _Citation_title ; Three-Dimensional Solution Structure of the Complex of Alpha-Bungarotoxin with a Library-Derived Peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 97322323 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scherf T. . . 2 Balass M. . . 3 Fuchs S. . . 4 Katchalski-Katzir E. . . 5 Anglister J. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences,USA' _Journal_volume 94 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6059 _Page_last 6064 _Year 1997 _Details . loop_ _Keyword Alpha-Bungarotoxin Complex 'Library Peptide' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full 'FEBS LETTERS V. 222 79-82 1987' _Citation_title 'Primary structure of alpha-bungarotoxin. Six amino acid residues differ from the previously reported sequence.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 3653402 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohta M . . 2 Ohta K . . 3 Nishitani H . . 4 Hayashi K . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 222 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 79 _Page_last 82 _Year 1987 _Details ; alpha-Bungarotoxin (alpha-BuTx) was isolated from the venom of the Formosan banded krait (Bungarus multicinctus). The amino acid sequence was determined by a combination of conventional methods. In contrast to the sequence of alpha-BuTx reported by Mebs et al. ([1971) Biochem. Biophys. Res. Commun. 44, 711-716], our results revealed the presence of Ser-Pro-Ile, Pro-His and Gln-Arg at positions 9-11, 67-68 and 71-72 from the amino-terminal, respectively, and not Ile-Pro-Ser, His-Pro and Arg-Gln as reported previously. ; save_ ################################## # Molecular system description # ################################## save_system_a-BTX_library_peptide _Saveframe_category molecular_system _Mol_system_name 'Alpha-Bungaratoxin/Library Peptide Complex' _Abbreviation_common 'a-BTX library peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label a-BTX $a-BTX 'library peptide' $library_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _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 . _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 . _Sequence_homology_query_revised_last_date 2015-10-20 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 15130 alpha-BTX 100.00 74 100.00 100.00 2.01e-45 PDB 1ABT "Nmr Solution Structure Of An Alpha-Bungarotoxin(Slash) Nicotinic Receptor Peptide Complex" 100.00 74 100.00 100.00 2.01e-45 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 2.01e-45 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 2.01e-45 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 2.01e-45 PDB 1HC9 "A-Bungarotoxin Complexed With High Affinity Peptide" 100.00 74 100.00 100.00 2.01e-45 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 1.38e-44 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 2.01e-45 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 2.01e-45 PDB 1IDI "The Nmr Solution Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1IDL "The Nmr Solution Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1IK8 "Nmr Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1IKC "Nmr Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1JBD "Nmr Structure Of The Complex Between Alpha-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor" 100.00 74 100.00 100.00 2.01e-45 PDB 1KC4 "Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence O" 100.00 74 100.00 100.00 2.01e-45 PDB 1KFH "Solution Structure Of Alpha-Bungarotoxin By Nmr Spectroscopy" 100.00 74 100.00 100.00 2.01e-45 PDB 1KL8 "Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence O" 100.00 74 100.00 100.00 2.01e-45 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 2.01e-45 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 2.01e-45 PDB 1RGJ "Nmr Structure Of The Complex Between Alpha-Bungarotoxin And Mimotope Of The Nicotinic Acetilcholine Receptor With Enhanced Acti" 100.00 74 100.00 100.00 2.01e-45 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 2.01e-45 PDB 2QC1 "Crystal Structure Of The Extracellular Domain Of The Nicotinic Acetylcholine Receptor 1 Subunit Bound To Alpha-Bungarotoxin At " 100.00 74 98.65 98.65 8.66e-45 PDB 4HQP "Alpha7 Nicotinic Receptor Chimera And Its Complex With Alpha Bungarotoxin" 98.65 73 98.63 98.63 6.59e-44 PDB 4UY2 "Crystal Structure Of The Complex Of The Extracellular Domain Of Human Alpha9 Nachr With Alpha-bungarotoxin." 100.00 74 98.65 98.65 8.66e-45 EMBL CAA63045 "alpha-bungarotoxin [Bungarus multicinctus]" 100.00 74 100.00 100.00 2.01e-45 EMBL CAB50692 "snake venom [Bungarus multicinctus]" 100.00 95 98.65 98.65 1.63e-45 EMBL CAB51841 "alpha-bungarotoxin (V31) [Bungarus multicinctus]" 100.00 95 98.65 98.65 1.57e-45 EMBL CAB51842 "alpha-bungarotoxin (A31) [Bungarus multicinctus]" 100.00 95 100.00 100.00 5.02e-46 EMBL CAB51843 "alpha-bungarotoxin (V31) [Bungarus multicinctus]" 100.00 95 98.65 98.65 1.57e-45 GB AAC83981 "alpha-bungarotoxin precursor [Bungarus multicinctus]" 100.00 95 100.00 100.00 5.02e-46 GB AAC83982 "alpha-bungarotoxin [Bungarus multicinctus]" 100.00 74 98.65 100.00 6.05e-45 GB AAC83983 "alpha-bungarotoxin isoform R2 [Bungarus multicinctus]" 100.00 74 98.65 100.00 6.05e-45 GB AAC83984 "alpha-bungarotoxin isoform R3 [Bungarus multicinctus]" 100.00 74 98.65 100.00 6.05e-45 GB AAC83985 "alpha-bungarotoxin isoform R4 [Bungarus multicinctus]" 100.00 74 97.30 100.00 3.38e-44 SP P60615 "RecName: Full=Alpha-bungarotoxin isoform A31; Short=Alpha-BTX A31; Short=Alpha-Bgt(A31); Short=BGTX A31; AltName: Full=Long neu" 100.00 95 100.00 100.00 5.02e-46 SP P60616 "RecName: Full=Alpha-bungarotoxin isoform V31; Short=Alpha-BTX V31; Short=Alpha-Bgt(V31); Short=BGTX V31; AltName: Full=Long neu" 100.00 95 98.65 98.65 1.57e-45 SP Q7T3J2 "RecName: Full=Alpha-elapitoxin-Bm2a; Short=Alpha-EPTX-Bm2a; AltName: Full=Alpha-bungarotoxin, isoform A31; Flags: Precursor" 100.00 95 100.00 100.00 5.02e-46 stop_ save_ save_library_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'synthetic peptide' _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 13 _Mol_residue_sequence MRYYESSLKSYPD loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 TYR 4 TYR 5 GLU 6 SER 7 SER 8 LEU 9 LYS 10 SER 11 TYR 12 PRO 13 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $a-BTX 'Snake: Banded Krait' 8616 Eukaryota Metazoa Bungarus multicinctus venom 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 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $a-BTX 5 mM . $library_peptide 5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_one save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_one save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_one save_ save_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.03 0.002 M pH 5.8 0.1 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 0.00 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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name a-BTX _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 4.14 0.01 1 2 . 1 ILE HB H 1.84 0.01 1 3 . 1 ILE HG12 H 1.16 0.01 1 4 . 1 ILE HG13 H 1.16 0.01 1 5 . 1 ILE HG2 H 0.87 0.01 1 6 . 1 ILE HD1 H 0.72 0.01 1 7 . 2 VAL H H 8.08 0.01 1 8 . 2 VAL HA H 4.95 0.01 1 9 . 2 VAL HB H 1.51 0.01 1 10 . 2 VAL HG1 H 0.53 0.01 1 11 . 2 VAL HG2 H 0.82 0.01 1 12 . 3 CYS H H 8.75 0.01 1 13 . 3 CYS HA H 5.02 0.01 1 14 . 3 CYS HB2 H 2.41 0.01 1 15 . 3 CYS HB3 H 2.96 0.01 1 16 . 4 HIS H H 9.18 0.01 1 17 . 4 HIS HA H 5.04 0.01 1 18 . 4 HIS HB2 H 2.52 0.01 2 19 . 4 HIS HB3 H 2.83 0.01 2 20 . 4 HIS HD2 H 6.31 0.01 1 21 . 4 HIS HE1 H 7.14 0.01 1 22 . 5 THR H H 8.96 0.01 1 23 . 5 THR HA H 5.19 0.01 1 24 . 5 THR HB H 3.99 0.01 1 25 . 5 THR HG1 H 6.32 0.01 1 26 . 5 THR HG2 H 1.31 0.01 1 27 . 6 THR H H 8.08 0.01 1 28 . 6 THR HA H 4.48 0.01 1 29 . 6 THR HB H 5.29 0.01 1 30 . 6 THR HG1 H 6.71 0.01 1 31 . 6 THR HG2 H 1.02 0.01 1 32 . 7 ALA H H 9.10 0.01 1 33 . 7 ALA HA H 4.45 0.01 1 34 . 7 ALA HB H 1.55 0.01 1 35 . 8 THR H H 7.13 0.01 1 36 . 8 THR HA H 4.59 0.01 1 37 . 8 THR HB H 4.34 0.01 1 38 . 8 THR HG2 H 1.04 0.01 1 39 . 9 SER H H 8.57 0.01 1 40 . 9 SER HA H 4.78 0.01 1 41 . 9 SER HB2 H 3.72 0.01 2 42 . 9 SER HB3 H 3.80 0.01 2 43 . 10 PRO HA H 5.06 0.01 1 44 . 10 PRO HB2 H 2.23 0.01 2 45 . 10 PRO HB3 H 2.58 0.01 2 46 . 10 PRO HG2 H 1.77 0.01 2 47 . 10 PRO HG3 H 1.96 0.01 2 48 . 10 PRO HD2 H 3.54 0.01 2 49 . 10 PRO HD3 H 3.64 0.01 2 50 . 11 ILE H H 8.73 0.01 1 51 . 11 ILE HA H 3.82 0.01 1 52 . 11 ILE HB H 1.44 0.01 1 53 . 11 ILE HG12 H 0.86 0.01 1 54 . 11 ILE HG13 H 0.86 0.01 1 55 . 11 ILE HG2 H 0.33 0.01 1 56 . 11 ILE HD1 H 0.26 0.01 1 57 . 12 SER H H 7.56 0.01 1 58 . 12 SER HA H 4.90 0.01 1 59 . 12 SER HB2 H 3.77 0.01 2 60 . 12 SER HB3 H 3.82 0.01 2 61 . 13 ALA H H 8.20 0.01 1 62 . 13 ALA HA H 5.08 0.01 1 63 . 13 ALA HB H 0.85 0.01 1 64 . 14 VAL H H 8.89 0.01 1 65 . 14 VAL HA H 4.62 0.01 1 66 . 14 VAL HB H 2.06 0.01 1 67 . 14 VAL HG1 H 0.82 0.01 1 68 . 14 VAL HG2 H 0.85 0.01 1 69 . 15 THR H H 8.49 0.01 1 70 . 15 THR HA H 4.42 0.01 1 71 . 15 THR HB H 3.99 0.01 1 72 . 15 THR HG2 H 1.22 0.01 1 73 . 16 CYS H H 8.85 0.01 1 74 . 16 CYS HA H 4.84 0.01 1 75 . 16 CYS HB2 H 2.97 0.01 1 76 . 16 CYS HB3 H 3.34 0.01 1 77 . 17 PRO HA H 4.69 0.01 1 78 . 17 PRO HB2 H 1.77 0.01 2 79 . 17 PRO HB3 H 2.40 0.01 2 80 . 17 PRO HD2 H 3.74 0.01 2 81 . 17 PRO HD3 H 3.89 0.01 2 82 . 18 PRO HA H 4.28 0.01 1 83 . 18 PRO HB2 H 2.00 0.01 1 84 . 18 PRO HB3 H 2.00 0.01 1 85 . 18 PRO HG2 H 1.86 0.01 1 86 . 18 PRO HG3 H 1.86 0.01 1 87 . 18 PRO HD2 H 3.58 0.01 2 88 . 18 PRO HD3 H 3.87 0.01 2 89 . 19 GLY H H 8.75 0.01 1 90 . 19 GLY HA2 H 3.65 0.01 2 91 . 19 GLY HA3 H 4.26 0.01 2 92 . 20 GLU H H 7.88 0.01 1 93 . 20 GLU HA H 4.23 0.01 1 94 . 20 GLU HB2 H 2.10 0.01 1 95 . 20 GLU HB3 H 2.10 0.01 1 96 . 20 GLU HG2 H 1.84 0.01 2 97 . 20 GLU HG3 H 1.61 0.01 2 98 . 21 ASN H H 7.80 0.01 1 99 . 21 ASN HA H 4.96 0.01 1 100 . 21 ASN HB2 H 2.65 0.01 1 101 . 21 ASN HB3 H 2.98 0.01 1 102 . 21 ASN HD21 H 6.97 0.01 2 103 . 21 ASN HD22 H 7.50 0.01 2 104 . 22 LEU H H 8.33 0.01 1 105 . 22 LEU HA H 4.97 0.01 1 106 . 22 LEU HB2 H 1.70 0.01 1 107 . 22 LEU HB3 H 1.47 0.01 1 108 . 22 LEU HG H 1.57 0.01 1 109 . 22 LEU HD1 H 0.70 0.01 2 110 . 22 LEU HD2 H 0.77 0.01 2 111 . 23 CYS H H 8.73 0.01 1 112 . 23 CYS HA H 5.92 0.01 1 113 . 23 CYS HB2 H 2.81 0.01 1 114 . 23 CYS HB3 H 3.22 0.01 1 115 . 24 TYR H H 8.99 0.01 1 116 . 24 TYR HA H 5.96 0.01 1 117 . 24 TYR HB2 H 2.66 0.01 1 118 . 24 TYR HB3 H 2.97 0.01 1 119 . 24 TYR HD1 H 6.64 0.01 1 120 . 24 TYR HD2 H 6.64 0.01 1 121 . 24 TYR HE1 H 6.76 0.01 1 122 . 24 TYR HE2 H 6.76 0.01 1 123 . 25 ARG H H 9.01 0.01 1 124 . 25 ARG HA H 5.27 0.01 1 125 . 25 ARG HB2 H 1.88 0.01 1 126 . 25 ARG HB3 H 1.30 0.01 1 127 . 25 ARG HG2 H 1.51 0.01 2 128 . 25 ARG HG3 H 1.46 0.01 2 129 . 25 ARG HD2 H 3.02 0.01 1 130 . 25 ARG HD3 H 3.02 0.01 1 131 . 25 ARG HE H 7.00 0.01 1 132 . 26 LYS H H 9.96 0.01 1 133 . 26 LYS HA H 5.80 0.01 1 134 . 26 LYS HB2 H 2.10 0.01 1 135 . 26 LYS HB3 H 1.87 0.01 1 136 . 26 LYS HG2 H 1.57 0.01 1 137 . 26 LYS HG3 H 1.57 0.01 1 138 . 26 LYS HE2 H 2.52 0.01 1 139 . 26 LYS HE3 H 2.52 0.01 1 140 . 27 MET H H 9.20 0.01 1 141 . 27 MET HA H 6.22 0.01 1 142 . 27 MET HB2 H 1.92 0.01 1 143 . 27 MET HB3 H 2.03 0.01 1 144 . 27 MET HG2 H 2.40 0.01 2 145 . 27 MET HG3 H 2.73 0.01 2 146 . 27 MET HE H 1.97 0.01 1 147 . 28 TRP H H 7.97 0.01 1 148 . 28 TRP HA H 5.13 0.01 1 149 . 28 TRP HB2 H 3.74 0.01 1 150 . 28 TRP HB3 H 3.45 0.01 1 151 . 28 TRP HD1 H 6.97 0.01 1 152 . 28 TRP HE1 H 10.58 0.01 1 153 . 28 TRP HE3 H 7.49 0.01 1 154 . 28 TRP HZ2 H 7.28 0.01 1 155 . 28 TRP HZ3 H 7.15 0.01 1 156 . 28 TRP HH2 H 6.91 0.01 1 157 . 29 CYS H H 9.58 0.01 1 158 . 29 CYS HA H 5.36 0.01 1 159 . 29 CYS HB2 H 3.06 0.01 2 160 . 29 CYS HB3 H 3.42 0.01 2 161 . 30 ASP H H 9.44 0.01 1 162 . 30 ASP HA H 4.97 0.01 1 163 . 30 ASP HB2 H 2.64 0.01 2 164 . 30 ASP HB3 H 3.53 0.01 2 165 . 31 ALA H H 8.12 0.01 1 166 . 31 ALA HA H 4.05 0.01 1 167 . 31 ALA HB H 1.02 0.01 1 168 . 32 PHE H H 8.81 0.01 1 169 . 32 PHE HA H 4.74 0.01 1 170 . 32 PHE HB2 H 2.74 0.01 1 171 . 32 PHE HB3 H 2.97 0.01 1 172 . 32 PHE HD1 H 7.29 0.01 1 173 . 32 PHE HD2 H 7.29 0.01 1 174 . 32 PHE HE1 H 7.35 0.01 1 175 . 32 PHE HE2 H 7.35 0.01 1 176 . 32 PHE HZ H 7.3 0.01 1 177 . 33 CYS HA H 5.23 0.01 1 178 . 33 CYS HB2 H 3.43 0.01 2 179 . 33 CYS HB3 H 3.70 0.01 2 180 . 34 SER H H 7.66 0.01 1 181 . 34 SER HA H 4.77 0.01 1 182 . 34 SER HB2 H 3.89 0.01 1 183 . 34 SER HB3 H 3.89 0.01 1 184 . 35 SER H H 7.62 0.01 1 185 . 35 SER HA H 4.78 0.01 1 186 . 35 SER HB2 H 3.89 0.01 1 187 . 35 SER HB3 H 3.89 0.01 1 188 . 36 ARG H H 8.35 0.01 1 189 . 36 ARG HA H 4.32 0.01 1 190 . 36 ARG HB2 H 0.94 0.01 1 191 . 36 ARG HB3 H 1.34 0.01 1 192 . 36 ARG HG2 H 1.15 0.01 1 193 . 36 ARG HG3 H 1.15 0.01 1 194 . 36 ARG HD2 H 2.99 0.01 1 195 . 36 ARG HD3 H 2.99 0.01 1 196 . 37 GLY H H 7.50 0.01 1 197 . 37 GLY HA2 H 4.51 0.01 2 198 . 37 GLY HA3 H 3.93 0.01 2 199 . 38 LYS H H 9.74 0.01 1 200 . 38 LYS HA H 4.23 0.01 1 201 . 38 LYS HB2 H 1.51 0.01 1 202 . 38 LYS HB3 H 1.74 0.01 1 203 . 38 LYS HG2 H 1.43 0.01 1 204 . 38 LYS HG3 H 1.43 0.01 1 205 . 38 LYS HD2 H 1.24 0.01 1 206 . 38 LYS HD3 H 1.24 0.01 1 207 . 38 LYS HE2 H 3.08 0.01 1 208 . 38 LYS HE3 H 3.08 0.01 1 209 . 39 VAL H H 8.62 0.01 1 210 . 39 VAL HA H 3.51 0.01 1 211 . 39 VAL HB H 0.15 0.01 1 212 . 39 VAL HG1 H 0.31 0.01 2 213 . 39 VAL HG2 H 0.28 0.01 2 214 . 40 VAL H H 8.08 0.01 1 215 . 40 VAL HA H 4.41 0.01 1 216 . 40 VAL HB H 1.44 0.01 1 217 . 40 VAL HG1 H 0.55 0.01 1 218 . 40 VAL HG2 H 0.47 0.01 1 219 . 41 GLU H H 9.25 0.01 1 220 . 41 GLU HA H 5.00 0.01 1 221 . 41 GLU HB2 H 2.28 0.01 1 222 . 41 GLU HB3 H 2.50 0.01 1 223 . 42 LEU H H 8.83 0.01 1 224 . 42 LEU HA H 5.09 0.01 1 225 . 42 LEU HB2 H 1.45 0.01 1 226 . 42 LEU HB3 H 1.45 0.01 1 227 . 42 LEU HG H 1.52 0.01 1 228 . 42 LEU HD1 H 0.74 0.01 2 229 . 42 LEU HD2 H 0.83 0.01 2 230 . 43 GLY H H 6.68 0.01 1 231 . 43 GLY HA2 H 4.29 0.01 2 232 . 43 GLY HA3 H 3.97 0.01 2 233 . 44 CYS H H 8.47 0.01 1 234 . 44 CYS HA H 5.56 0.01 1 235 . 44 CYS HB2 H 3.34 0.01 1 236 . 44 CYS HB3 H 3.17 0.01 1 237 . 45 ALA H H 9.29 0.01 1 238 . 45 ALA HA H 4.52 0.01 1 239 . 45 ALA HB H 1.38 0.01 1 240 . 46 ALA H H 8.75 0.01 1 241 . 46 ALA HA H 4.81 0.01 1 242 . 46 ALA HB H 1.52 0.01 1 243 . 47 THR H H 7.40 0.01 1 244 . 47 THR HA H 4.30 0.01 1 245 . 47 THR HB H 3.93 0.01 1 246 . 47 THR HG2 H 1.11 0.01 1 247 . 48 CYS H H 9.02 0.01 1 248 . 48 CYS HA H 4.54 0.01 1 249 . 48 CYS HB2 H 2.91 0.01 2 250 . 48 CYS HB3 H 3.15 0.01 2 251 . 49 PRO HA H 4.09 0.01 1 252 . 49 PRO HB2 H 1.53 0.01 2 253 . 49 PRO HB3 H 2.07 0.01 2 254 . 49 PRO HG2 H 1.38 0.01 2 255 . 49 PRO HG3 H 0.97 0.01 2 256 . 49 PRO HD2 H 3.15 0.01 2 257 . 49 PRO HD3 H 3.55 0.01 2 258 . 50 SER H H 8.07 0.01 1 259 . 50 SER HA H 4.16 0.01 1 260 . 50 SER HB2 H 3.78 0.01 2 261 . 50 SER HB3 H 3.73 0.01 2 262 . 51 LYS H H 8.30 0.01 1 263 . 51 LYS HA H 4.38 0.01 1 264 . 51 LYS HB2 H 1.67 0.01 2 265 . 51 LYS HB3 H 1.84 0.01 2 266 . 51 LYS HG2 H 1.47 0.01 1 267 . 51 LYS HG3 H 1.47 0.01 1 268 . 51 LYS HD2 H 1.29 0.01 1 269 . 51 LYS HD3 H 1.29 0.01 1 270 . 51 LYS HE2 H 3.11 0.01 1 271 . 51 LYS HE3 H 3.11 0.01 1 272 . 52 LYS H H 8.69 0.01 1 273 . 52 LYS HA H 4.49 0.01 1 274 . 52 LYS HB2 H 0.85 0.01 1 275 . 52 LYS HB3 H 0.74 0.01 1 276 . 52 LYS HG2 H 1.47 0.01 1 277 . 52 LYS HG3 H 1.47 0.01 1 278 . 52 LYS HD2 H 1.32 0.01 1 279 . 52 LYS HD3 H 1.32 0.01 1 280 . 52 LYS HE2 H 2.85 0.01 1 281 . 52 LYS HE3 H 2.85 0.01 1 282 . 53 PRO HA H 4.18 0.01 1 283 . 53 PRO HB2 H 1.77 0.01 2 284 . 53 PRO HB3 H 2.23 0.01 2 285 . 53 PRO HG2 H 1.96 0.01 1 286 . 53 PRO HG3 H 1.96 0.01 1 287 . 53 PRO HD2 H 3.53 0.01 2 288 . 53 PRO HD3 H 3.77 0.01 2 289 . 54 TYR H H 7.07 0.01 1 290 . 54 TYR HA H 4.62 0.01 1 291 . 54 TYR HB2 H 3.14 0.01 2 292 . 54 TYR HB3 H 3.50 0.01 2 293 . 54 TYR HD1 H 6.78 0.01 1 294 . 54 TYR HD2 H 6.78 0.01 1 295 . 54 TYR HE1 H 7.12 0.01 1 296 . 54 TYR HE2 H 7.12 0.01 1 297 . 55 GLU H H 7.67 0.01 1 298 . 55 GLU HA H 5.06 0.01 1 299 . 55 GLU HB2 H 2.09 0.01 2 300 . 55 GLU HB3 H 1.91 0.01 2 301 . 55 GLU HG2 H 1.83 0.01 1 302 . 55 GLU HG3 H 1.83 0.01 1 303 . 56 GLU H H 8.88 0.01 1 304 . 56 GLU HA H 4.78 0.01 1 305 . 56 GLU HB2 H 2.10 0.01 2 306 . 56 GLU HB3 H 1.98 0.01 2 307 . 56 GLU HG2 H 2.26 0.01 1 308 . 56 GLU HG3 H 2.26 0.01 1 309 . 57 VAL H H 8.56 0.01 1 310 . 57 VAL HA H 5.25 0.01 1 311 . 57 VAL HB H 1.88 0.01 1 312 . 57 VAL HG1 H 0.87 0.01 2 313 . 57 VAL HG2 H 0.94 0.01 2 314 . 58 THR H H 9.13 0.01 1 315 . 58 THR HA H 4.76 0.01 1 316 . 58 THR HB H 3.99 0.01 1 317 . 58 THR HG2 H 1.21 0.01 1 318 . 59 CYS H H 9.19 0.01 1 319 . 59 CYS HA H 5.61 0.01 1 320 . 59 CYS HB2 H 2.98 0.01 1 321 . 59 CYS HB3 H 3.73 0.01 1 322 . 60 CYS H H 9.22 0.01 1 323 . 60 CYS HA H 5.11 0.01 1 324 . 60 CYS HB2 H 3.40 0.01 2 325 . 60 CYS HB3 H 3.57 0.01 2 326 . 61 SER H H 8.88 0.01 1 327 . 61 SER HA H 4.94 0.01 1 328 . 61 SER HB2 H 3.80 0.01 2 329 . 61 SER HB3 H 4.18 0.01 2 330 . 62 THR H H 7.51 0.01 1 331 . 62 THR HA H 4.75 0.01 1 332 . 62 THR HB H 4.26 0.01 1 333 . 62 THR HG2 H 1.19 0.01 1 334 . 63 ASP H H 8.30 0.01 1 335 . 63 ASP HA H 4.76 0.01 1 336 . 63 ASP HB2 H 2.50 0.01 1 337 . 63 ASP HB3 H 2.30 0.01 1 338 . 64 LYS H H 9.98 0.01 1 339 . 64 LYS HA H 3.12 0.01 1 340 . 64 LYS HB2 H 0.27 0.01 2 341 . 64 LYS HB3 H 0.98 0.01 2 342 . 64 LYS HG2 H 1.57 0.01 2 343 . 64 LYS HG3 H 1.49 0.01 2 344 . 64 LYS HD2 H 1.70 0.01 1 345 . 64 LYS HD3 H 1.70 0.01 1 346 . 64 LYS HE2 H 2.67 0.01 1 347 . 64 LYS HE3 H 2.67 0.01 1 348 . 64 LYS HZ H 7.62 0.01 1 349 . 65 CYS H H 7.63 0.01 1 350 . 65 CYS HA H 4.52 0.01 1 351 . 65 CYS HB2 H 3.74 0.01 1 352 . 65 CYS HB3 H 3.52 0.01 1 353 . 66 ASN H H 8.98 0.01 1 354 . 66 ASN HA H 4.94 0.01 1 355 . 66 ASN HB2 H 2.46 0.01 1 356 . 66 ASN HB3 H 1.99 0.01 1 357 . 66 ASN HD21 H 7.48 0.01 2 358 . 66 ASN HD22 H 7.79 0.01 2 359 . 67 PRO HA H 3.60 0.01 1 360 . 67 PRO HB2 H 1.55 0.01 1 361 . 67 PRO HB3 H 1.55 0.01 1 362 . 67 PRO HG2 H 1.62 0.01 2 363 . 67 PRO HG3 H 1.77 0.01 2 364 . 67 PRO HD2 H 3.37 0.01 2 365 . 67 PRO HD3 H 3.58 0.01 2 366 . 68 HIS H H 8.54 0.01 1 367 . 68 HIS HA H 3.96 0.01 1 368 . 68 HIS HB2 H 2.61 0.01 1 369 . 68 HIS HB3 H 2.61 0.01 1 370 . 68 HIS HD1 H 11.02 0.01 1 371 . 68 HIS HD2 H 6.32 0.01 1 372 . 68 HIS HE1 H 7.64 0.01 1 373 . 69 PRO HA H 4.30 0.01 1 374 . 69 PRO HD2 H 2.20 0.01 2 375 . 69 PRO HD3 H 3.14 0.01 2 376 . 70 LYS H H 11.19 0.01 1 377 . 70 LYS HA H 4.46 0.01 1 378 . 70 LYS HB2 H 1.76 0.01 1 379 . 70 LYS HB3 H 1.66 0.01 1 380 . 70 LYS HG2 H 1.52 0.01 1 381 . 70 LYS HG3 H 1.52 0.01 1 382 . 70 LYS HD2 H 2.08 0.01 1 383 . 70 LYS HD3 H 2.08 0.01 1 384 . 70 LYS HE2 H 3.11 0.01 1 385 . 70 LYS HE3 H 3.11 0.01 1 386 . 70 LYS HZ H 7.64 0.01 1 387 . 71 GLN H H 8.31 0.01 1 388 . 71 GLN HA H 4.26 0.01 1 389 . 71 GLN HB2 H 2.12 0.01 2 390 . 71 GLN HB3 H 2.25 0.01 2 391 . 71 GLN HG2 H 2.04 0.01 2 392 . 71 GLN HG3 H 2.49 0.01 2 393 . 71 GLN HE21 H 6.05 0.01 2 394 . 71 GLN HE22 H 7.37 0.01 2 395 . 72 ARG H H 8.18 0.01 1 396 . 72 ARG HA H 4.59 0.01 1 397 . 72 ARG HB2 H 1.66 0.01 2 398 . 72 ARG HB3 H 1.72 0.01 2 399 . 72 ARG HG2 H 1.87 0.01 1 400 . 72 ARG HG3 H 1.87 0.01 1 401 . 72 ARG HD2 H 3.23 0.01 1 402 . 72 ARG HD3 H 3.23 0.01 1 403 . 72 ARG HE H 7.16 0.01 1 404 . 73 PRO HA H 4.46 0.01 1 405 . 73 PRO HB2 H 2.25 0.01 2 406 . 73 PRO HB3 H 2.03 0.01 2 407 . 73 PRO HD2 H 3.66 0.01 2 408 . 73 PRO HD3 H 3.80 0.01 2 409 . 74 GLY H H 7.59 0.01 1 410 . 74 GLY HA2 H 3.66 0.01 2 411 . 74 GLY HA3 H 3.82 0.01 2 stop_ save_