data_5097 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Bucandin ; _BMRB_accession_number 5097 _BMRB_flat_file_name bmr5097.str _Entry_type original _Submission_date 2001-08-03 _Accession_date 2001-08-03 _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 Torres A. M. . 2 Kini R. M. . 3 Selvanayagam N. . . 4 Kuchel P. W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 352 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-12-12 original BMRB . stop_ _Original_release_date 2001-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of bucandin, a neurotoxin from the venom of the Malayan krait (Bungarus candidus) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Torres A. M. . 2 Kini R. M. . 3 Selvanayagam N. . . 4 Kuchel P. W. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 360 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 539 _Page_last 548 _Year 2001 _Details . loop_ _Keyword bucandin 'snake venom' 'three-finger neurotoxin' stop_ save_ ################################## # Molecular system description # ################################## save_system_bucandin _Saveframe_category molecular_system _Mol_system_name bucandin _Abbreviation_common bucandin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label bucandin $bucandin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function neurotoxin stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bucandin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bucandin _Abbreviation_common bucandin _Molecular_mass 7275.43 _Mol_thiol_state 'all disulfide bound' _Details 'three-finger neurotoxin' ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; MECYRCGVSGCHLKITCSAE ETFCYKWLNKISNERWLGCA KTCTEIDTWNVYNKCCTTNL CNT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 CYS 4 TYR 5 ARG 6 CYS 7 GLY 8 VAL 9 SER 10 GLY 11 CYS 12 HIS 13 LEU 14 LYS 15 ILE 16 THR 17 CYS 18 SER 19 ALA 20 GLU 21 GLU 22 THR 23 PHE 24 CYS 25 TYR 26 LYS 27 TRP 28 LEU 29 ASN 30 LYS 31 ILE 32 SER 33 ASN 34 GLU 35 ARG 36 TRP 37 LEU 38 GLY 39 CYS 40 ALA 41 LYS 42 THR 43 CYS 44 THR 45 GLU 46 ILE 47 ASP 48 THR 49 TRP 50 ASN 51 VAL 52 TYR 53 ASN 54 LYS 55 CYS 56 CYS 57 THR 58 THR 59 ASN 60 LEU 61 CYS 62 ASN 63 THR 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 PDB 1F94 'The 0.97 Resolution Structure Of Bucandin, A Novel Toxin Isolated From The Malayan Krait' 100.00 63 100.00 100.00 4.07e-28 PDB 1IJC 'Solution Structure Of Bucandin, A Neurotoxin From The Venom Of The Malayan Krait' 100.00 63 100.00 100.00 4.07e-28 SWISS-PROT P81782 Bucandin 100.00 63 100.00 100.00 4.07e-28 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 $bucandin 'Bungarus candidus' 92438 Eukaryota Metazoa Bungarus candidus 'venom gland' 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 _Details $bucandin vendor . . . . . 'Venom obtained from Venom Supplies.' 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 $bucandin 1.7 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task processing stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C., Xia T., Billeter, M., Guntert, P., Wuthrich, K.' save_ save_INFIT _Saveframe_category software _Name INFIT _Version . loop_ _Task 'data analysis' stop_ _Details 'Szyperski, I., Guntert, P., Otting, G., Wuthrich, K.' save_ save_NOAH _Saveframe_category software _Name NOAH _Version . loop_ _Task 'structure solution' stop_ _Details 'Mumenthaler, C., Guntert, P., Braun, W., Wuthrich, K.' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert, P., Mumenthaler, C., Wuthrich, K.' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.843 loop_ _Task 'structure solution' stop_ _Details 'Brunger, A.T.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_2D_ECOSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 .2 n/a pressure 1 . atm temperature 298 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '2D DQF-COSY' '2D ECOSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name bucandin _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 MET HA H 4.23 0.02 1 2 . 1 MET HB2 H 1.94 0.02 2 3 . 1 MET HB3 H 2.08 0.02 2 4 . 1 MET HG2 H 2.35 0.02 2 5 . 1 MET HG3 H 2.45 0.02 2 6 . 1 MET HE H 1.80 0.02 1 7 . 2 GLU H H 8.55 0.02 1 8 . 2 GLU HA H 5.45 0.02 1 9 . 2 GLU HB2 H 1.78 0.02 2 10 . 2 GLU HB3 H 1.84 0.02 2 11 . 2 GLU HG2 H 2.28 0.02 2 12 . 3 CYS H H 8.67 0.02 1 13 . 3 CYS HA H 4.85 0.02 1 14 . 3 CYS HB2 H 2.44 0.02 2 15 . 3 CYS HB3 H 3.00 0.02 2 16 . 4 TYR H H 9.32 0.02 1 17 . 4 TYR HA H 5.47 0.02 1 18 . 4 TYR HB2 H 2.49 0.02 2 19 . 4 TYR HB3 H 3.09 0.02 2 20 . 4 TYR HD1 H 6.86 0.02 3 21 . 4 TYR HE1 H 6.65 0.02 3 22 . 5 ARG H H 8.86 0.02 1 23 . 5 ARG HA H 4.70 0.02 1 24 . 5 ARG HB2 H 1.70 0.02 2 25 . 5 ARG HB3 H 1.87 0.02 2 26 . 5 ARG HG2 H 1.28 0.02 2 27 . 5 ARG HG3 H 1.38 0.02 2 28 . 5 ARG HD2 H 3.09 0.02 2 29 . 5 ARG HD3 H 3.19 0.02 2 30 . 5 ARG HE H 6.96 0.02 1 31 . 6 CYS H H 8.36 0.02 1 32 . 6 CYS HA H 5.57 0.02 1 33 . 6 CYS HB2 H 3.05 0.02 2 34 . 6 CYS HB3 H 3.20 0.02 2 35 . 7 GLY H H 8.60 0.02 1 36 . 7 GLY HA2 H 3.89 0.02 2 37 . 7 GLY HA3 H 4.48 0.02 2 38 . 8 VAL H H 8.75 0.02 1 39 . 8 VAL HA H 3.97 0.02 1 40 . 8 VAL HB H 2.18 0.02 1 41 . 8 VAL HG1 H 1.04 0.02 2 42 . 8 VAL HG2 H 1.09 0.02 2 43 . 9 SER H H 8.13 0.02 1 44 . 9 SER HA H 4.58 0.02 1 45 . 9 SER HB2 H 3.90 0.02 2 46 . 9 SER HB3 H 4.02 0.02 2 47 . 10 GLY H H 7.78 0.02 1 48 . 10 GLY HA2 H 3.88 0.02 2 49 . 10 GLY HA3 H 4.56 0.02 2 50 . 11 CYS H H 8.46 0.02 1 51 . 11 CYS HA H 5.39 0.02 1 52 . 11 CYS HB2 H 2.72 0.02 2 53 . 11 CYS HB3 H 3.07 0.02 2 54 . 12 HIS H H 8.35 0.02 1 55 . 12 HIS HA H 4.74 0.02 1 56 . 12 HIS HB2 H 2.78 0.02 2 57 . 12 HIS HB3 H 3.43 0.02 2 58 . 12 HIS HD1 H 8.39 0.02 2 59 . 12 HIS HE1 H 6.51 0.02 2 60 . 13 LEU H H 7.40 0.02 1 61 . 13 LEU HA H 4.56 0.02 1 62 . 13 LEU HB2 H 1.50 0.02 2 63 . 13 LEU HB3 H 1.62 0.02 2 64 . 13 LEU HG H 1.65 0.02 1 65 . 13 LEU HD1 H 0.90 0.02 2 66 . 14 LYS H H 8.52 0.02 1 67 . 14 LYS HA H 4.88 0.02 1 68 . 14 LYS HB2 H 1.48 0.02 2 69 . 14 LYS HB3 H 1.64 0.02 2 70 . 14 LYS HG2 H 1.04 0.02 2 71 . 14 LYS HG3 H 1.06 0.02 2 72 . 14 LYS HD2 H 1.55 0.02 2 73 . 14 LYS HE2 H 2.93 0.02 2 74 . 14 LYS HE3 H 3.00 0.02 2 75 . 15 ILE H H 9.15 0.02 1 76 . 15 ILE HA H 4.66 0.02 1 77 . 15 ILE HB H 1.58 0.02 1 78 . 15 ILE HG12 H 0.98 0.02 2 79 . 15 ILE HG13 H 1.10 0.02 2 80 . 15 ILE HG2 H 0.88 0.02 1 81 . 15 ILE HD1 H 0.88 0.02 1 82 . 16 THR H H 8.53 0.02 1 83 . 16 THR HA H 4.39 0.02 1 84 . 16 THR HB H 4.03 0.02 1 85 . 16 THR HG2 H 1.27 0.02 1 86 . 17 CYS H H 8.84 0.02 1 87 . 17 CYS HA H 4.84 0.02 1 88 . 17 CYS HB2 H 2.65 0.02 2 89 . 17 CYS HB3 H 3.85 0.02 2 90 . 18 SER H H 8.60 0.02 1 91 . 18 SER HA H 4.53 0.02 1 92 . 18 SER HB2 H 3.94 0.02 2 93 . 18 SER HB3 H 4.16 0.02 2 94 . 19 ALA H H 8.43 0.02 1 95 . 19 ALA HA H 4.07 0.02 1 96 . 19 ALA HB H 1.44 0.02 1 97 . 20 GLU H H 8.13 0.02 1 98 . 20 GLU HA H 4.28 0.02 1 99 . 20 GLU HB2 H 2.03 0.02 2 100 . 20 GLU HB3 H 2.25 0.02 2 101 . 20 GLU HG2 H 2.41 0.02 2 102 . 20 GLU HG3 H 2.47 0.02 2 103 . 21 GLU H H 7.64 0.02 1 104 . 21 GLU HA H 4.29 0.02 1 105 . 21 GLU HB2 H 2.35 0.02 2 106 . 21 GLU HB3 H 2.53 0.02 2 107 . 21 GLU HG2 H 1.74 0.02 2 108 . 21 GLU HG3 H 1.95 0.02 2 109 . 22 THR H H 7.45 0.02 1 110 . 22 THR HA H 4.36 0.02 1 111 . 22 THR HB H 4.12 0.02 1 112 . 22 THR HG2 H 1.01 0.02 1 113 . 23 PHE H H 8.21 0.02 1 114 . 23 PHE HA H 5.40 0.02 1 115 . 23 PHE HB2 H 2.71 0.02 2 116 . 23 PHE HB3 H 3.13 0.02 2 117 . 23 PHE HD1 H 6.96 0.02 3 118 . 23 PHE HE1 H 7.36 0.02 3 119 . 24 CYS H H 8.98 0.02 1 120 . 24 CYS HA H 6.14 0.02 1 121 . 24 CYS HB2 H 3.01 0.02 2 122 . 24 CYS HB3 H 3.09 0.02 2 123 . 25 TYR H H 8.86 0.02 1 124 . 25 TYR HA H 6.11 0.02 1 125 . 25 TYR HB2 H 2.87 0.02 2 126 . 25 TYR HB3 H 3.41 0.02 2 127 . 25 TYR HD1 H 6.97 0.02 3 128 . 25 TYR HE1 H 6.68 0.02 3 129 . 26 LYS H H 8.44 0.02 1 130 . 26 LYS HA H 4.79 0.02 1 131 . 26 LYS HB2 H 1.59 0.02 2 132 . 26 LYS HB3 H 1.88 0.02 2 133 . 26 LYS HG2 H 1.24 0.02 2 134 . 26 LYS HG3 H 1.36 0.02 2 135 . 26 LYS HD2 H 1.64 0.02 2 136 . 26 LYS HE2 H 2.80 0.02 2 137 . 26 LYS HE3 H 2.88 0.02 2 138 . 27 TRP H H 9.88 0.02 1 139 . 27 TRP HA H 5.53 0.02 1 140 . 27 TRP HB2 H 3.75 0.02 2 141 . 27 TRP HB3 H 3.91 0.02 2 142 . 27 TRP HD1 H 7.11 0.02 1 143 . 27 TRP HE1 H 10.04 0.02 1 144 . 27 TRP HE3 H 7.57 0.02 1 145 . 27 TRP HZ2 H 7.32 0.02 1 146 . 27 TRP HZ3 H 6.81 0.02 1 147 . 27 TRP HH2 H 7.10 0.02 1 148 . 28 LEU H H 9.15 0.02 1 149 . 28 LEU HA H 5.07 0.02 1 150 . 28 LEU HB2 H 1.35 0.02 2 151 . 28 LEU HB3 H 1.74 0.02 2 152 . 28 LEU HG H 1.22 0.02 1 153 . 28 LEU HD1 H 0.76 0.02 2 154 . 28 LEU HD2 H 0.82 0.02 2 155 . 29 ASN H H 8.55 0.02 1 156 . 29 ASN HA H 4.85 0.02 1 157 . 29 ASN HB2 H 2.76 0.02 2 158 . 29 ASN HB3 H 3.23 0.02 2 159 . 29 ASN HD21 H 7.07 0.02 2 160 . 29 ASN HD22 H 7.53 0.02 2 161 . 30 LYS H H 8.27 0.02 1 162 . 30 LYS HA H 3.83 0.02 1 163 . 30 LYS HB2 H 1.37 0.02 2 164 . 30 LYS HB3 H 1.94 0.02 2 165 . 30 LYS HG2 H 1.07 0.02 2 166 . 30 LYS HG3 H 1.26 0.02 2 167 . 30 LYS HD2 H 1.53 0.02 2 168 . 30 LYS HE2 H 2.79 0.02 2 169 . 30 LYS HE3 H 2.84 0.02 2 170 . 30 LYS HZ H 7.30 0.02 1 171 . 31 ILE H H 8.41 0.02 1 172 . 31 ILE HA H 4.09 0.02 1 173 . 31 ILE HB H 2.26 0.02 1 174 . 31 ILE HG12 H 1.42 0.02 2 175 . 31 ILE HG13 H 1.50 0.02 2 176 . 31 ILE HG2 H 1.00 0.02 1 177 . 31 ILE HD1 H 0.88 0.02 1 178 . 32 SER H H 7.90 0.02 1 179 . 32 SER HA H 4.47 0.02 1 180 . 32 SER HB2 H 3.78 0.02 2 181 . 32 SER HB3 H 4.07 0.02 2 182 . 33 ASN H H 8.25 0.02 1 183 . 33 ASN HA H 4.45 0.02 1 184 . 33 ASN HB2 H 2.85 0.02 2 185 . 33 ASN HB3 H 3.09 0.02 2 186 . 33 ASN HD21 H 6.72 0.02 2 187 . 33 ASN HD22 H 7.48 0.02 2 188 . 34 GLU H H 7.58 0.02 1 189 . 34 GLU HA H 4.27 0.02 1 190 . 34 GLU HB2 H 1.87 0.02 2 191 . 34 GLU HG2 H 2.16 0.02 2 192 . 34 GLU HG3 H 2.40 0.02 2 193 . 35 ARG H H 8.02 0.02 1 194 . 35 ARG HA H 5.78 0.02 1 195 . 35 ARG HB2 H 1.66 0.02 2 196 . 35 ARG HG2 H 1.55 0.02 2 197 . 35 ARG HD2 H 3.05 0.02 2 198 . 35 ARG HD3 H 3.14 0.02 2 199 . 35 ARG HE H 7.07 0.02 1 200 . 36 TRP H H 9.52 0.02 1 201 . 36 TRP HA H 4.81 0.02 1 202 . 36 TRP HB2 H 3.29 0.02 2 203 . 36 TRP HB3 H 3.50 0.02 2 204 . 36 TRP HD1 H 7.21 0.02 1 205 . 36 TRP HE1 H 9.97 0.02 1 206 . 36 TRP HE3 H 7.63 0.02 1 207 . 36 TRP HZ2 H 7.37 0.02 1 208 . 36 TRP HZ3 H 6.96 0.02 1 209 . 36 TRP HH2 H 7.15 0.02 1 210 . 37 LEU H H 8.30 0.02 1 211 . 37 LEU HA H 4.70 0.02 1 212 . 37 LEU HB2 H 1.34 0.02 2 213 . 37 LEU HG H 1.98 0.02 1 214 . 37 LEU HD1 H 0.97 0.02 2 215 . 37 LEU HD2 H 0.99 0.02 2 216 . 38 GLY H H 6.18 0.02 1 217 . 38 GLY HA2 H 3.85 0.02 2 218 . 38 GLY HA3 H 4.09 0.02 2 219 . 39 CYS H H 8.47 0.02 1 220 . 39 CYS HA H 5.95 0.02 1 221 . 39 CYS HB2 H 2.76 0.02 2 222 . 39 CYS HB3 H 3.24 0.02 2 223 . 40 ALA H H 9.45 0.02 1 224 . 40 ALA HA H 4.81 0.02 1 225 . 40 ALA HB H 1.44 0.02 1 226 . 41 LYS H H 8.94 0.02 1 227 . 41 LYS HA H 4.79 0.02 1 228 . 41 LYS HB2 H 1.90 0.02 2 229 . 41 LYS HB3 H 1.96 0.02 2 230 . 41 LYS HG2 H 1.41 0.02 2 231 . 41 LYS HG3 H 1.68 0.02 2 232 . 41 LYS HD2 H 1.72 0.02 2 233 . 41 LYS HE2 H 3.01 0.02 2 234 . 41 LYS HZ H 7.57 0.02 1 235 . 42 THR H H 7.56 0.02 1 236 . 42 THR HA H 4.49 0.02 1 237 . 42 THR HB H 4.00 0.02 1 238 . 42 THR HG2 H 1.10 0.02 1 239 . 43 CYS H H 7.64 0.02 1 240 . 43 CYS HA H 4.14 0.02 1 241 . 43 CYS HB2 H 1.44 0.02 2 242 . 43 CYS HB3 H 1.96 0.02 2 243 . 44 THR H H 8.40 0.02 1 244 . 44 THR HA H 4.35 0.02 1 245 . 44 THR HB H 3.79 0.02 1 246 . 44 THR HG2 H 1.15 0.02 1 247 . 45 GLU H H 8.85 0.02 1 248 . 45 GLU HA H 4.36 0.02 1 249 . 45 GLU HB2 H 2.07 0.02 2 250 . 45 GLU HB3 H 2.10 0.02 2 251 . 45 GLU HG2 H 2.39 0.02 2 252 . 45 GLU HG3 H 2.63 0.02 2 253 . 46 ILE H H 8.44 0.02 1 254 . 46 ILE HA H 4.29 0.02 1 255 . 46 ILE HB H 1.39 0.02 1 256 . 46 ILE HG12 H 0.94 0.02 2 257 . 46 ILE HG13 H 1.52 0.02 2 258 . 46 ILE HG2 H 0.84 0.02 1 259 . 46 ILE HD1 H 0.73 0.02 1 260 . 47 ASP H H 9.04 0.02 1 261 . 47 ASP HA H 5.39 0.02 1 262 . 47 ASP HB2 H 2.78 0.02 2 263 . 47 ASP HB3 H 3.02 0.02 2 264 . 48 THR H H 9.09 0.02 1 265 . 48 THR HA H 4.92 0.02 1 266 . 48 THR HB H 4.64 0.02 1 267 . 48 THR HG2 H 1.29 0.02 1 268 . 49 TRP H H 8.60 0.02 1 269 . 49 TRP HA H 4.37 0.02 1 270 . 49 TRP HB2 H 3.23 0.02 2 271 . 49 TRP HB3 H 3.52 0.02 2 272 . 49 TRP HD1 H 7.45 0.02 1 273 . 49 TRP HE1 H 10.24 0.02 1 274 . 49 TRP HE3 H 7.51 0.02 1 275 . 49 TRP HZ2 H 7.48 0.02 1 276 . 49 TRP HZ3 H 7.16 0.02 1 277 . 49 TRP HH2 H 7.26 0.02 1 278 . 50 ASN H H 7.43 0.02 1 279 . 50 ASN HA H 4.33 0.02 1 280 . 50 ASN HB2 H 0.88 0.02 2 281 . 50 ASN HB3 H 2.11 0.02 2 282 . 50 ASN HD21 H 6.63 0.02 2 283 . 50 ASN HD22 H 6.95 0.02 2 284 . 51 VAL H H 7.34 0.02 1 285 . 51 VAL HA H 4.68 0.02 1 286 . 51 VAL HB H 1.51 0.02 1 287 . 51 VAL HG1 H 0.15 0.02 2 288 . 51 VAL HG2 H 0.64 0.02 2 289 . 52 TYR H H 8.50 0.02 1 290 . 52 TYR HA H 5.31 0.02 1 291 . 52 TYR HB2 H 2.87 0.02 2 292 . 52 TYR HB3 H 2.97 0.02 2 293 . 52 TYR HD1 H 7.14 0.02 3 294 . 52 TYR HE1 H 6.75 0.02 3 295 . 53 ASN H H 9.22 0.02 1 296 . 53 ASN HA H 5.88 0.02 1 297 . 53 ASN HB2 H 2.14 0.02 2 298 . 53 ASN HB3 H 2.55 0.02 2 299 . 53 ASN HD21 H 5.48 0.02 2 300 . 53 ASN HD22 H 7.11 0.02 2 301 . 54 LYS H H 8.66 0.02 1 302 . 54 LYS HA H 4.63 0.02 1 303 . 54 LYS HB2 H 1.66 0.02 2 304 . 54 LYS HB3 H 1.76 0.02 2 305 . 54 LYS HG2 H 1.20 0.02 2 306 . 54 LYS HG3 H 1.41 0.02 2 307 . 54 LYS HD2 H 1.65 0.02 2 308 . 54 LYS HD3 H 1.79 0.02 2 309 . 54 LYS HE2 H 2.96 0.02 2 310 . 55 CYS H H 8.46 0.02 1 311 . 55 CYS HA H 5.53 0.02 1 312 . 55 CYS HB2 H 2.84 0.02 2 313 . 55 CYS HB3 H 2.94 0.02 2 314 . 56 CYS H H 9.39 0.02 1 315 . 56 CYS HA H 5.37 0.02 1 316 . 56 CYS HB2 H 3.58 0.02 2 317 . 56 CYS HB3 H 3.78 0.02 2 318 . 57 THR H H 8.72 0.02 1 319 . 57 THR HA H 4.98 0.02 1 320 . 57 THR HB H 4.68 0.02 1 321 . 57 THR HG2 H 0.97 0.02 1 322 . 58 THR H H 7.54 0.02 1 323 . 58 THR HA H 4.82 0.02 1 324 . 58 THR HB H 4.35 0.02 1 325 . 58 THR HG2 H 1.18 0.02 1 326 . 59 ASN H H 8.36 0.02 1 327 . 59 ASN HA H 4.56 0.02 1 328 . 59 ASN HB2 H 2.58 0.02 2 329 . 59 ASN HB3 H 2.68 0.02 2 330 . 59 ASN HD21 H 6.93 0.02 2 331 . 59 ASN HD22 H 7.78 0.02 2 332 . 60 LEU H H 9.45 0.02 1 333 . 60 LEU HA H 3.31 0.02 1 334 . 60 LEU HB2 H 1.33 0.02 2 335 . 60 LEU HB3 H 1.72 0.02 2 336 . 60 LEU HG H 1.15 0.02 1 337 . 60 LEU HD1 H -0.34 0.02 2 338 . 60 LEU HD2 H 0.66 0.02 2 339 . 61 CYS H H 7.52 0.02 1 340 . 61 CYS HA H 4.62 0.02 1 341 . 61 CYS HB2 H 3.45 0.02 2 342 . 61 CYS HB3 H 3.74 0.02 2 343 . 62 ASN H H 9.29 0.02 1 344 . 62 ASN HA H 4.76 0.02 1 345 . 62 ASN HB2 H 2.32 0.02 2 346 . 62 ASN HB3 H 2.59 0.02 2 347 . 62 ASN HD21 H 7.33 0.02 2 348 . 62 ASN HD22 H 8.07 0.02 2 349 . 63 THR H H 7.56 0.02 1 350 . 63 THR HA H 4.33 0.02 1 351 . 63 THR HB H 3.90 0.02 1 352 . 63 THR HG2 H 1.33 0.02 1 stop_ save_