data_5024 #Corrected using PDB structure: 1HC9A # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.11 N/A N/A N/A N/A -0.00 # #bmr5024.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5024.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 N/A N/A N/A N/A +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.901 N/A N/A N/A N/A 0.730 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.140 N/A N/A N/A N/A 0.309 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR solution structure of alpha-bungarotoxin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zeng Haoyu . . 2 Moise Leonard . . 3 Grant Marianne A. . 4 Hawrot Edward . . stop_ _BMRB_accession_number 5024 _BMRB_flat_file_name bmr5024.str _Entry_type new _Submission_date 2001-05-21 _Accession_date 2001-05-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 262 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The Solution Structure of the Complex Formed between alpha-Bungarotoxin and an 18mer Cognate Peptide Derived from the alpha1 Subunit of the Nicotinic Acetylcholine Receptor from Torpedo californica ; _Citation_status published _Citation_type journal _PubMed_ID 11312275 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zeng Haoyu . . 2 Moise Leonard . . 3 Grant Marianne A. . 4 Hawrot Edward . . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 276 _Journal_issue 25 _Page_first 22930 _Page_last 22940 _Year 2001 loop_ _Keyword "alpha-bungarotoxin" "alpha-neurotoxin" "NMR solution structure" stop_ save_ ################################## # Molecular system description # ################################## save_system_Bgtx _Saveframe_category molecular_system _Mol_system_name ALPHA-BUNGAROTOXIN _Abbreviation_common Bgtx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alpha-Bungarotoxin $Bgtx stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1IDL ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Bgtx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-neurotoxin _Name_variant . _Abbreviation_common alpha-Ntx _Molecular_mass 7977 _Mol_thiol_state 'all disulfide bound' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1ABT "A Chain A, Alpha-Bungarotoxin Complexed WithThe 185 - 196 Fragment Of The Alpha-Subunit Of TheTorpedo Nicotinic Acetylcholine Receptor (Nmr, 4Structures)" 100.00 74 100 100 6e-42 PDB 1BXP "A Chain A, Solution Nmr Structure Of TheComplex Of Alpha-Bungarotoxin With A Library DerivedPeptide, 20 Structures" 100.00 74 100 100 6e-42 PDB 1HAA "A Chain A, A Beta-Hairpin Structure In A13-Mer Peptide That Binds A-Bungarotoxin With HighAffinity And Neutralizes Its Toxicity" 100.00 74 100 100 2e-41 PDB 1HAJ "A Chain A, A Beta-Hairpin Structure In A13-Mer Peptide That Binds A-Bungarotoxin With HighAffinity And Neutralizes Its Toxicity" 100.00 74 100 100 2e-41 PDB 1HC9 "B Chain B, A-Bungarotoxin Complexed WithHigh Affinity Peptide" 100.00 74 100 100 6e-42 PDB 1HOY "A Chain A, Nmr Structure Of The ComplexBetween A-Bungarotoxin And A Mimotope Of The NicotinicAcetilcholine Receptor" 100.00 74 100 100 2e-41 PDB 1IDG "A Chain A, The Nmr Solution Structure Of TheComplex Formed Between Alpha-Bungarotoxin And An 18merCognate Peptide" 100.00 74 100 100 6e-42 PDB 1IDH "A Chain A, The Nmr Solution Structure Of TheComplex Formed Between Alpha-Bungarotoxin And An 18merCognate Peptide" 100.00 74 100 100 6e-42 PDB 1IDI "A Chain A, The Nmr Solution Structure OfAlpha-Bungarotoxin" 100.00 74 100 100 6e-42 PDB 1IDL "A Chain A, The Nmr Solution Structure OfAlpha-Bungarotoxin" 100.00 74 100 100 6e-42 PDB 1IK8 "A Chain A, Nmr Structure OfAlpha-Bungarotoxin" 100.00 74 100 100 6e-42 PDB 1IKC "A Chain A, Nmr Structure OfAlpha-Bungarotoxin" 100.00 74 100 100 6e-42 PDB 1JBD "A Chain A, Nmr Structure Of The ComplexBetween Alpha-Bungarotoxin And A Mimotope Of TheNicotinic Acetilcholine Receptor" 100.00 74 100 100 2e-41 PDB 1KC4 "A Chain A, Nmr Structural Analysis Of TheComplex Formed Between Alpha- Bungarotoxin And ThePrincipal Alpha-Neurotoxin Binding Sequence On TheAlpha7 Subunit Of A Neuronal Nicotinic AcetylcholineReceptor" 100.00 74 100 100 6e-42 PDB 1KFH "A Chain A, Solution Structure OfAlpha-Bungarotoxin By Nmr Spectroscopy" 100.00 74 100 100 6e-42 PDB 1KL8 "A Chain A, Nmr Structural Analysis Of TheComplex Formed Between Alpha- Bungarotoxin And ThePrincipal Alpha-Neurotoxin Binding Sequence On TheAlpha7 Subunit Of A Neuronal Nicotinic AcetylcholineReceptor" 100.00 74 100 100 6e-42 PDB 1L4W "A Chain A, Nmr Structure Of An Achr-Peptide(Torpedo Californica, Alpha-Subunit Residues 182-202)In Complex With Alpha- Bungarotoxin" 100.00 74 100 100 6e-42 PDB 1LJZ "A Chain A, Nmr Structure Of An Achr-Peptide(Torpedo Californica, Alpha-Subunit Residues 182-202)In Complex With Alpha- Bungarotoxin" 100.00 74 100 100 6e-42 PDB 1RGJ "A Chain A, Nmr Structure Of The ComplexBetween Alpha-Bungarotoxin And Mimotope Of TheNicotinic Acetilcholine Receptor With Enhanced Activity" 100.00 74 100 100 6e-42 PDB 2BTX "A Chain A, Solution Nmr Structure Of TheComplex Of Alpha-Bungarotoxin With A Library DerivedPeptide, Nmr, Minimized Average Structure" 100.00 74 100 100 6e-42 PDB 1HC9 "A Chain A, A-Bungarotoxin Complexed WithHigh Affinity Peptide" 100.00 74 99 99 2e-41 EMBL CAA63045.1 "alpha-bungarotoxin [Bungarusmulticinctus]" 100.00 74 100 100 6e-42 EMBL CAD92407.1 "alpha-bungarotoxin (A31) precursor[Bungarus candidus]" 97.37 76 100 100 6e-42 EMBL CAB51842.1 "alpha-bungarotoxin (A31) [Bungarusmulticinctus]" 77.89 95 100 100 6e-42 EMBL CAB51844.1 "alpha-bungarotoxin (A31) [Bungarusmulticinctus]" 77.89 95 100 100 6e-42 EMBL CAB51841.1 "alpha-bungarotoxin (V31) [Bungarusmulticinctus]" 77.89 95 99 99 2e-41 GenBank AAC83991.1 "alpha-bungarotoxin isoform R8 [Bungarusmulticinctus]" 100.00 74 100 100 6e-42 GenBank AAC83992.1 "alpha-bungarotoxin isoform R9 [Bungarusmulticinctus]" 100.00 74 100 100 6e-42 GenBank AAC83993.1 "alpha-bungarotoxin isoform R10[Bungarus multicinctus]" 100.00 74 100 100 6e-42 GenBank AAC83994.1 "alpha-bungarotoxin isoform R11[Bungarus multicinctus]" 100.00 74 100 100 6e-42 GenBank AAC83981.1 "alpha-bungarotoxin precursor [Bungarusmulticinctus]" 77.89 95 100 100 6e-42 PIR N2KF1U "long neurotoxin 1 - many-banded krait" 100.00 74 100 100 6e-42 SWISS-PROT P60615 "NXLA_BUNMU Alpha-bungarotoxin, isoform A31precursor (Alpha-BTX A31) (BGTX A31) (Alpha-Bgt(A31))(Long neurotoxin 1)" 77.89 95 100 100 6e-42 SWISS-PROT Q7T3J2 "NXLA_BUNCA Alpha-bungarotoxin, isoform A31precursor" 77.89 95 100 100 6e-42 SWISS-PROT P60616 "NXLV_BUNMU Alpha-bungarotoxin, isoform V31precursor (Alpha-BTX V31) (BGTX V31) (Alpha-Bgt(V31))(Long neurotoxin 1)" 77.89 95 99 99 2e-41 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide Alpha-Bungarotoxin 3 CYS SG Alpha-Bungarotoxin 23 CYS SG single disulfide Alpha-Bungarotoxin 16 CYS SG Alpha-Bungarotoxin 44 CYS SG single disulfide Alpha-Bungarotoxin 29 CYS SG Alpha-Bungarotoxin 33 CYS SG single disulfide Alpha-Bungarotoxin 48 CYS SG Alpha-Bungarotoxin 59 CYS SG single disulfide Alpha-Bungarotoxin 60 CYS SG Alpha-Bungarotoxin 65 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Bgtx "Many-banded krait" 8616 Eukaryota Metazoa Bungarus multicinctus 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 $Bgtx vendor . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bgtx 2.0 mM . "potassium acetate" 50 mM "[U-2H]" H2O 95 % . D2O 5 % . "sodium azide" 0.05 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.8 loop_ _Task processing stop_ _Details "Delaglio, F. et al." save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.95 loop_ _Task "data analysis" stop_ _Details "Goddard, T.D. and Kneller, D.G." save_ save_CNSsolve _Saveframe_category software _Name CNSsolve _Version 1.0 loop_ _Task refinement stop_ _Details "Brunger, A.T. et al." save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D TOCSY 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.2 n/a temperature 308 1 K 'ionic strength' 28.7 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Saveframe_category chemical_shift_reference 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 TSP H 1 "methyl protons" ppm 0.00 internal direct cylindrical internal perpendicular . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name Alpha-Bungarotoxin loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 VAL HA H 5.00 0.01 1 2 2 VAL HB H 1.60 0.01 1 3 2 VAL HG1 H 0.90 0.01 2 4 2 VAL HG2 H 0.63 0.01 2 5 2 VAL H H 8.18 0.01 1 6 3 CYS HA H 5.13 0.01 1 7 3 CYS HB2 H 3.04 0.01 2 8 3 CYS HB3 H 2.45 0.01 2 9 3 CYS H H 8.81 0.01 1 10 4 HIS HA H 5.10 0.01 1 11 4 HIS HB2 H 2.98 0.01 2 12 4 HIS HB3 H 2.69 0.01 2 13 4 HIS HD2 H 6.48 0.01 2 14 4 HIS H H 9.20 0.01 1 15 5 THR HA H 5.20 0.01 1 16 5 THR HB H 4.04 0.01 1 17 5 THR HG2 H 1.35 0.01 1 18 5 THR H H 9.10 0.01 1 19 6 THR HA H 4.77 0.01 1 20 6 THR H H 8.27 0.01 1 21 7 ALA HA H 4.38 0.01 1 22 7 ALA HB H 1.58 0.01 1 23 7 ALA H H 9.28 0.01 1 24 8 THR HA H 4.55 0.01 1 25 8 THR H H 7.10 0.01 1 26 9 SER HA H 4.66 0.01 1 27 9 SER HB2 H 3.83 0.01 2 28 9 SER HB3 H 3.72 0.01 2 29 9 SER H H 8.29 0.01 1 30 10 PRO HA H 4.91 0.01 1 31 10 PRO HB2 H 2.19 0.01 2 32 10 PRO HB3 H 2.56 0.01 2 33 11 ILE HA H 4.18 0.01 1 34 11 ILE HB H 1.73 0.01 1 35 11 ILE HG12 H 1.07 0.01 2 36 11 ILE HG2 H 1.23 0.01 1 37 11 ILE H H 8.46 0.01 1 38 12 SER HA H 4.96 0.01 1 39 12 SER HB2 H 3.83 0.01 2 40 12 SER H H 7.79 0.01 1 41 13 ALA HA H 5.19 0.01 1 42 13 ALA HB H 0.96 0.01 1 43 13 ALA H H 8.31 0.01 1 44 14 VAL HA H 4.71 0.01 1 45 14 VAL HG1 H 0.87 0.01 2 46 14 VAL H H 8.87 0.01 1 47 15 THR HA H 4.48 0.01 1 48 15 THR HB H 4.04 0.01 1 49 15 THR HG2 H 1.29 0.01 1 50 15 THR H H 8.52 0.01 1 51 16 CYS HA H 4.90 0.01 1 52 16 CYS HB2 H 3.31 0.01 2 53 16 CYS HB3 H 3.05 0.01 2 54 16 CYS H H 8.92 0.01 1 55 18 PRO HA H 4.48 0.01 1 56 19 GLY HA2 H 4.34 0.01 2 57 19 GLY HA3 H 3.71 0.01 2 58 19 GLY H H 8.81 0.01 1 59 20 GLU HA H 4.34 0.01 1 60 20 GLU HB2 H 2.33 0.01 2 61 20 GLU HB3 H 2.23 0.01 2 62 20 GLU HG2 H 2.07 0.01 2 63 20 GLU HG3 H 1.70 0.01 2 64 20 GLU H H 7.86 0.01 1 65 21 ASN HA H 5.01 0.01 1 66 21 ASN HB2 H 3.04 0.01 2 67 21 ASN HB3 H 2.70 0.01 2 68 21 ASN H H 8.01 0.01 1 69 22 LEU HA H 5.05 0.01 1 70 22 LEU HB2 H 1.74 0.01 2 71 22 LEU HB3 H 1.50 0.01 2 72 22 LEU HD1 H 0.75 0.01 2 73 22 LEU HG H 1.63 0.01 2 74 22 LEU H H 8.31 0.01 1 75 23 CYS HA H 5.99 0.01 1 76 23 CYS HB2 H 3.29 0.01 2 77 23 CYS HB3 H 2.90 0.01 2 78 23 CYS H H 8.81 0.01 1 79 24 TYR HA H 6.03 0.01 1 80 24 TYR HB2 H 3.06 0.01 2 81 24 TYR HB3 H 2.73 0.01 2 82 24 TYR H H 9.06 0.01 1 83 25 ARG HA H 5.27 0.01 1 84 25 ARG HB2 H 1.96 0.01 2 85 25 ARG HG2 H 1.57 0.01 2 86 25 ARG HG3 H 1.39 0.01 2 87 25 ARG H H 9.10 0.01 1 88 26 LYS HA H 5.84 0.01 1 89 26 LYS HB2 H 2.15 0.01 2 90 26 LYS HB3 H 1.96 0.01 2 91 26 LYS HG2 H 1.63 0.01 2 92 26 LYS H H 9.87 0.01 1 93 27 MET HA H 6.10 0.01 1 94 27 MET HB2 H 2.53 0.01 2 95 27 MET HB3 H 2.12 0.01 2 96 27 MET H H 9.26 0.01 1 97 28 TRP HA H 5.29 0.01 1 98 28 TRP HB2 H 3.50 0.01 2 99 28 TRP HB3 H 3.70 0.01 2 100 28 TRP H H 8.61 0.01 1 101 29 CYS HA H 5.17 0.01 1 102 29 CYS HB2 H 3.49 0.01 2 103 29 CYS HB3 H 3.09 0.01 2 104 29 CYS H H 9.38 0.01 1 105 30 ASP HA H 4.90 0.01 1 106 30 ASP HB2 H 3.27 0.01 2 107 30 ASP HB3 H 2.75 0.01 2 108 30 ASP H H 8.36 0.01 1 109 31 ALA HA H 4.08 0.01 1 110 31 ALA HB H 1.11 0.01 1 111 31 ALA H H 8.30 0.01 1 112 32 PHE HA H 4.86 0.01 1 113 32 PHE HB2 H 3.47 0.01 2 114 32 PHE HB3 H 3.00 0.01 2 115 32 PHE H H 8.35 0.01 1 116 33 CYS HA H 4.73 0.01 1 117 33 CYS HB2 H 3.63 0.01 2 118 33 CYS HB3 H 3.22 0.01 2 119 33 CYS H H 7.77 0.01 1 120 34 SER HA H 4.35 0.01 1 121 34 SER HB2 H 4.09 0.01 2 122 34 SER HB3 H 3.99 0.01 2 123 34 SER H H 8.92 0.01 1 124 35 SER HA H 4.70 0.01 1 125 35 SER HB2 H 3.99 0.01 2 126 35 SER HB3 H 3.92 0.01 2 127 35 SER H H 7.83 0.01 1 128 36 ARG HA H 4.60 0.01 1 129 36 ARG HB2 H 1.95 0.01 2 130 36 ARG HB3 H 1.86 0.01 2 131 36 ARG HG2 H 1.70 0.01 2 132 36 ARG H H 8.40 0.01 1 133 37 GLY HA2 H 4.36 0.01 2 134 37 GLY HA3 H 3.95 0.01 2 135 37 GLY H H 7.74 0.01 1 136 38 LYS HA H 4.22 0.01 1 137 38 LYS HB2 H 1.61 0.01 2 138 38 LYS HB3 H 1.49 0.01 2 139 38 LYS HG2 H 1.21 0.01 2 140 38 LYS H H 8.19 0.01 1 141 39 VAL HA H 3.66 0.01 1 142 39 VAL HB H 0.49 0.01 1 143 39 VAL HG1 H 0.60 0.01 2 144 39 VAL HG2 H 0.46 0.01 2 145 39 VAL H H 8.61 0.01 1 146 40 VAL HA H 4.80 0.01 1 147 40 VAL HB H 1.80 0.01 1 148 40 VAL HG1 H 0.58 0.01 2 149 40 VAL H H 7.68 0.01 1 150 41 GLU HA H 5.03 0.01 1 151 41 GLU HB2 H 2.33 0.01 2 152 41 GLU H H 9.46 0.01 1 153 42 LEU HA H 5.13 0.01 1 154 42 LEU HG H 1.57 0.01 2 155 42 LEU H H 8.81 0.01 1 156 43 GLY HA2 H 4.33 0.01 2 157 43 GLY HA3 H 4.10 0.01 2 158 43 GLY H H 6.78 0.01 1 159 44 CYS HA H 5.63 0.01 1 160 44 CYS HB2 H 3.29 0.01 2 161 44 CYS HB3 H 3.08 0.01 2 162 44 CYS H H 8.48 0.01 1 163 45 ALA HA H 4.62 0.01 1 164 45 ALA HB H 1.44 0.01 1 165 45 ALA H H 9.42 0.01 1 166 46 ALA HA H 4.89 0.01 1 167 46 ALA HB H 1.57 0.01 1 168 46 ALA H H 8.81 0.01 1 169 47 THR HA H 4.37 0.01 1 170 47 THR HB H 4.00 0.01 1 171 47 THR HG2 H 1.17 0.01 1 172 47 THR H H 7.45 0.01 1 173 48 CYS HA H 4.60 0.01 1 174 48 CYS HB2 H 2.95 0.01 2 175 48 CYS H H 9.04 0.01 1 176 49 PRO HA H 4.18 0.01 1 177 49 PRO HB2 H 2.14 0.01 2 178 50 SER HA H 4.25 0.01 1 179 50 SER HB2 H 3.84 0.01 2 180 50 SER HB3 H 3.79 0.01 2 181 50 SER H H 8.06 0.01 1 182 51 LYS HA H 4.44 0.01 1 183 51 LYS HB2 H 1.93 0.01 2 184 51 LYS HG2 H 1.33 0.01 2 185 51 LYS H H 8.32 0.01 1 186 52 LYS HA H 4.57 0.01 1 187 52 LYS HB2 H 0.94 0.01 2 188 52 LYS HG2 H 1.41 0.01 2 189 52 LYS HG3 H 1.35 0.01 2 190 52 LYS H H 8.55 0.01 1 191 53 PRO HA H 4.23 0.01 1 192 54 TYR HA H 4.67 0.01 1 193 54 TYR HB2 H 3.52 0.01 2 194 54 TYR HB3 H 3.21 0.01 2 195 54 TYR HE1 H 6.79 0.01 3 196 54 TYR H H 7.16 0.01 1 197 55 GLU HA H 5.12 0.01 1 198 55 GLU HB2 H 2.13 0.01 2 199 55 GLU HG2 H 2.01 0.01 2 200 55 GLU HG3 H 1.89 0.01 2 201 55 GLU H H 7.69 0.01 1 202 56 GLU HA H 4.81 0.01 1 203 56 GLU HB2 H 2.36 0.01 2 204 56 GLU HG2 H 2.28 0.01 2 205 56 GLU HG3 H 2.13 0.01 2 206 56 GLU H H 8.87 0.01 1 207 57 VAL HA H 5.38 0.01 1 208 57 VAL HB H 1.92 0.01 1 209 57 VAL HG1 H 1.00 0.01 2 210 57 VAL HG2 H 0.95 0.01 2 211 57 VAL H H 8.62 0.01 1 212 58 THR HA H 4.80 0.01 1 213 58 THR HB H 4.04 0.01 1 214 58 THR H H 9.11 0.01 1 215 59 CYS HA H 5.66 0.01 1 216 59 CYS HB2 H 3.77 0.01 2 217 59 CYS HB3 H 3.07 0.01 2 218 59 CYS H H 9.19 0.01 1 219 60 CYS HA H 5.16 0.01 1 220 60 CYS HB2 H 3.64 0.01 1 221 60 CYS HB3 H 3.64 0.01 1 222 60 CYS H H 9.26 0.01 1 223 61 SER HA H 4.99 0.01 1 224 61 SER HB2 H 4.25 0.01 2 225 61 SER HB3 H 3.86 0.01 2 226 61 SER H H 8.92 0.01 1 227 62 THR HA H 4.80 0.01 1 228 62 THR HB H 4.33 0.01 1 229 62 THR H H 7.55 0.01 1 230 63 ASP HA H 4.81 0.01 1 231 63 ASP HB2 H 2.32 0.01 2 232 63 ASP H H 8.28 0.01 1 233 64 LYS HA H 3.21 0.01 1 234 64 LYS HB2 H 1.04 0.01 2 235 64 LYS HG2 H 2.07 0.01 2 236 64 LYS H H 10.02 0.01 1 237 65 CYS HA H 4.59 0.01 1 238 65 CYS HB2 H 3.80 0.01 2 239 65 CYS HB3 H 3.57 0.01 2 240 65 CYS H H 7.68 0.01 1 241 66 ASN HA H 5.01 0.01 1 242 66 ASN HB2 H 2.56 0.01 2 243 66 ASN H H 9.00 0.01 1 244 67 PRO HA H 3.74 0.01 1 245 68 HIS HA H 4.21 0.01 1 246 68 HIS HB2 H 2.97 0.01 2 247 68 HIS HB3 H 2.85 0.01 2 248 68 HIS HD2 H 6.91 0.01 2 249 68 HIS H H 8.46 0.01 1 250 69 PRO HA H 4.73 0.01 1 251 70 LYS HA H 4.41 0.01 1 252 70 LYS H H 9.64 0.01 1 253 71 GLN HA H 4.33 0.01 1 254 71 GLN HB2 H 2.10 0.01 2 255 71 GLN HG2 H 1.99 0.01 2 256 71 GLN H H 8.28 0.01 1 257 72 ARG HA H 4.60 0.01 1 258 72 ARG HB2 H 1.92 0.01 2 259 72 ARG HG2 H 1.71 0.01 2 260 72 ARG H H 8.29 0.01 1 261 74 GLY HA2 H 3.82 0.01 2 262 74 GLY H H 7.96 0.01 1 stop_ save_