data_15286 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Bungatoxin from Bungarus Candidus (Malayan Krait venom) ; _BMRB_accession_number 15286 _BMRB_flat_file_name bmr15286.str _Entry_type original _Submission_date 2007-06-06 _Accession_date 2007-06-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'chemicalshift values of Bungatoxin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Subramanian Vivekanandan . . 2 'D Jois' Seetharama . . 3 Kini Manjunatha . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'chemical shift values for Bungatoxin' _Citation_status 'in preparation' _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 Subramanian Vivekanandan . . 2 'D Jois' Seetharama . . 3 Kini Manjunatha . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword Bungatoxin 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Bungatoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Bungatoxin $Bungatoxin stop_ _System_molecular_weight 7442.24 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'nonconventional toxin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bungatoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bungatoxin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; LTCLICPEKDCQKVHTCRNE EKICVKRFYDKNQLGWRAQR GCAVSCPKAKPNETVQCCST DKCNK ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 THR 3 CYS 4 LEU 5 ILE 6 CYS 7 PRO 8 GLU 9 LYS 10 ASP 11 CYS 12 GLN 13 LYS 14 VAL 15 HIS 16 THR 17 CYS 18 ARG 19 ASN 20 GLU 21 GLU 22 LYS 23 ILE 24 CYS 25 VAL 26 LYS 27 ARG 28 PHE 29 TYR 30 ASP 31 LYS 32 ASN 33 GLN 34 LEU 35 GLY 36 TRP 37 ARG 38 ALA 39 GLN 40 ARG 41 GLY 42 CYS 43 ALA 44 VAL 45 SER 46 CYS 47 PRO 48 LYS 49 ALA 50 LYS 51 PRO 52 ASN 53 GLU 54 THR 55 VAL 56 GLN 57 CYS 58 CYS 59 SER 60 THR 61 ASP 62 LYS 63 CYS 64 ASN 65 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JQP "Nmr Structure Determination Of Bungatoxin From Bungarus Candidus (Malayan Krait)" 100.00 65 100.00 100.00 3.33e-38 GB AAL30059 "weak toxin 1 [Bungarus candidus]" 100.00 86 100.00 100.00 6.79e-39 GB AAL30060 "weak toxin 2 [Bungarus candidus]" 100.00 86 98.46 98.46 1.42e-37 GB AAL30061 "weak toxin 3 [Bungarus candidus]" 100.00 86 96.92 98.46 7.74e-38 SP Q8AY49 "RecName: Full=Weak toxin 3; Flags: Precursor" 100.00 86 96.92 98.46 7.74e-38 SP Q8AY50 "RecName: Full=Weak toxin 2; Flags: Precursor" 100.00 86 98.46 98.46 1.42e-37 SP Q8AY51 "RecName: Full=Weak toxin 1; Flags: Precursor" 100.00 86 100.00 100.00 6.79e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Bungatoxin . 92438 Eukaryota Metazoa Bungarus Candidus 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 $Bungatoxin 'purified from the natural source' . Bungarus "Candidus snake venom" . . 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 $Bungatoxin 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.5 . pH pressure 1 . atm temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $DYANA stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Bungatoxin _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 1 LEU HA H 4.202 0.020 1 2 1 1 LEU HB2 H 1.448 0.020 2 3 1 1 LEU HD1 H 0.717 0.020 2 4 2 2 THR H H 8.466 0.020 1 5 2 2 THR HA H 4.971 0.020 1 6 2 2 THR HB H 3.707 0.020 1 7 2 2 THR HG2 H 0.998 0.020 1 8 3 3 CYS H H 8.146 0.020 1 9 3 3 CYS HA H 5.065 0.020 1 10 3 3 CYS HB2 H 2.574 0.020 2 11 3 3 CYS HB3 H 2.964 0.020 2 12 4 4 LEU H H 8.937 0.020 1 13 4 4 LEU HA H 4.859 0.020 1 14 4 4 LEU HB2 H 1.489 0.020 2 15 4 4 LEU HD2 H 0.746 0.020 2 16 5 5 ILE H H 7.981 0.020 1 17 5 5 ILE HA H 4.796 0.020 1 18 5 5 ILE HB H 1.677 0.020 1 19 5 5 ILE HD1 H 0.665 0.020 1 20 5 5 ILE HG12 H 0.931 0.020 2 21 5 5 ILE HG13 H 1.486 0.020 2 22 5 5 ILE HG2 H 0.742 0.020 1 23 6 6 CYS H H 7.441 0.020 1 24 6 6 CYS HA H 5.240 0.020 1 25 6 6 CYS HB2 H 3.446 0.020 2 26 6 6 CYS HB3 H 3.943 0.020 2 27 7 7 PRO HA H 4.934 0.020 1 28 7 7 PRO HB2 H 2.184 0.020 2 29 7 7 PRO HB3 H 2.324 0.020 2 30 7 7 PRO HD2 H 3.773 0.020 2 31 7 7 PRO HD3 H 4.095 0.020 2 32 7 7 PRO HG3 H 1.909 0.020 2 33 8 8 GLU H H 8.160 0.020 1 34 8 8 GLU HA H 4.451 0.020 1 35 8 8 GLU HB2 H 1.963 0.020 2 36 8 8 GLU HB3 H 2.147 0.020 2 37 8 8 GLU HG2 H 2.281 0.020 2 38 8 8 GLU HG3 H 2.649 0.020 2 39 9 9 LYS H H 8.788 0.020 1 40 9 9 LYS HA H 4.472 0.020 1 41 9 9 LYS HD2 H 1.374 0.020 2 42 9 9 LYS HD3 H 1.374 0.020 2 43 9 9 LYS HE2 H 3.381 0.020 2 44 9 9 LYS HE3 H 3.381 0.020 2 45 9 9 LYS HG2 H 1.165 0.020 2 46 9 9 LYS HG3 H 1.165 0.020 2 47 9 9 LYS HZ H 6.770 0.020 1 48 10 10 ASP H H 7.981 0.020 1 49 10 10 ASP HA H 4.712 0.020 1 50 10 10 ASP HB2 H 2.368 0.020 2 51 10 10 ASP HB3 H 2.575 0.020 2 52 11 11 CYS H H 7.656 0.020 1 53 11 11 CYS HA H 4.784 0.020 1 54 11 11 CYS HB2 H 3.421 0.020 2 55 11 11 CYS HB3 H 3.852 0.020 2 56 12 12 GLN H H 8.753 0.020 1 57 12 12 GLN HA H 4.586 0.020 1 58 12 12 GLN HB2 H 1.785 0.020 2 59 12 12 GLN HB3 H 2.297 0.020 2 60 12 12 GLN HG2 H 2.247 0.020 2 61 13 13 LYS H H 7.248 0.020 1 62 13 13 LYS HA H 4.421 0.020 1 63 13 13 LYS HB2 H 1.676 0.020 2 64 13 13 LYS HD2 H 1.556 0.020 2 65 13 13 LYS HD3 H 1.556 0.020 2 66 13 13 LYS HG2 H 1.409 0.020 2 67 13 13 LYS HG3 H 1.409 0.020 2 68 14 14 VAL H H 8.270 0.020 1 69 14 14 VAL HA H 5.220 0.020 1 70 14 14 VAL HB H 1.849 0.020 1 71 14 14 VAL HG1 H 0.756 0.020 2 72 15 15 HIS H H 8.540 0.020 1 73 15 15 HIS HA H 4.790 0.020 1 74 15 15 HIS HB2 H 3.025 0.020 2 75 15 15 HIS HB3 H 3.127 0.020 2 76 15 15 HIS HD1 H 7.249 0.020 1 77 15 15 HIS HE1 H 8.546 0.020 1 78 16 16 THR H H 8.475 0.020 1 79 16 16 THR HA H 4.454 0.020 1 80 16 16 THR HB H 3.868 0.020 1 81 16 16 THR HG2 H 1.207 0.020 1 82 17 17 CYS H H 8.940 0.020 1 83 17 17 CYS HA H 4.743 0.020 1 84 17 17 CYS HB2 H 2.706 0.020 2 85 17 17 CYS HB3 H 4.049 0.020 2 86 18 18 ARG H H 8.944 0.020 1 87 18 18 ARG HA H 4.256 0.020 1 88 18 18 ARG HB2 H 1.760 0.020 2 89 18 18 ARG HB3 H 2.140 0.020 2 90 18 18 ARG HD2 H 3.191 0.020 2 91 18 18 ARG HD3 H 3.236 0.020 2 92 18 18 ARG HG2 H 1.341 0.020 2 93 18 18 ARG HG3 H 1.701 0.020 2 94 18 18 ARG HH12 H 7.377 0.020 2 95 19 19 ASN H H 8.899 0.020 1 96 19 19 ASN HA H 4.221 0.020 1 97 19 19 ASN HB2 H 2.710 0.020 2 98 19 19 ASN HB3 H 2.774 0.020 2 99 19 19 ASN HD21 H 6.945 0.020 2 100 19 19 ASN HD22 H 7.668 0.020 2 101 20 20 GLU H H 9.232 0.020 1 102 20 20 GLU HA H 4.150 0.020 1 103 20 20 GLU HB2 H 1.997 0.020 2 104 20 20 GLU HB3 H 2.037 0.020 2 105 20 20 GLU HG2 H 2.165 0.020 2 106 20 20 GLU HG3 H 2.283 0.020 2 107 21 21 GLU H H 7.549 0.020 1 108 21 21 GLU HA H 4.047 0.020 1 109 21 21 GLU HB2 H 1.644 0.020 2 110 21 21 GLU HB3 H 1.840 0.020 2 111 21 21 GLU HG2 H 1.986 0.020 2 112 21 21 GLU HG3 H 2.594 0.020 2 113 22 22 LYS H H 7.332 0.020 1 114 22 22 LYS HA H 4.404 0.020 1 115 22 22 LYS HB2 H 1.734 0.020 2 116 22 22 LYS HB3 H 2.061 0.020 2 117 22 22 LYS HD2 H 1.637 0.020 2 118 22 22 LYS HD3 H 1.637 0.020 2 119 22 22 LYS HG2 H 1.391 0.020 2 120 22 22 LYS HG3 H 1.391 0.020 2 121 23 23 ILE H H 8.045 0.020 1 122 23 23 ILE HA H 4.635 0.020 1 123 23 23 ILE HB H 1.694 0.020 1 124 23 23 ILE HD1 H 0.747 0.020 1 125 23 23 ILE HG12 H 1.006 0.020 2 126 23 23 ILE HG13 H 1.093 0.020 2 127 23 23 ILE HG2 H 0.749 0.020 1 128 24 24 CYS H H 9.206 0.020 1 129 24 24 CYS HA H 5.667 0.020 1 130 24 24 CYS HB2 H 2.949 0.020 2 131 24 24 CYS HB3 H 2.949 0.020 2 132 25 25 VAL H H 9.140 0.020 1 133 25 25 VAL HA H 5.058 0.020 1 134 25 25 VAL HB H 1.798 0.020 1 135 25 25 VAL HG1 H 0.799 0.020 2 136 25 25 VAL HG2 H 0.875 0.020 2 137 26 26 LYS H H 9.024 0.020 1 138 26 26 LYS HA H 5.071 0.020 1 139 26 26 LYS HB2 H 1.809 0.020 2 140 26 26 LYS HB3 H 1.954 0.020 2 141 26 26 LYS HD2 H 1.636 0.020 2 142 26 26 LYS HD3 H 1.636 0.020 2 143 26 26 LYS HG2 H 1.190 0.020 2 144 26 26 LYS HG3 H 1.190 0.020 2 145 27 27 ARG H H 9.218 0.020 1 146 27 27 ARG HA H 5.775 0.020 1 147 27 27 ARG HB2 H 1.691 0.020 2 148 27 27 ARG HB3 H 1.813 0.020 2 149 27 27 ARG HE H 6.752 0.020 1 150 27 27 ARG HG2 H 1.576 0.020 2 151 27 27 ARG HG3 H 1.640 0.020 2 152 28 28 PHE H H 8.645 0.020 1 153 28 28 PHE HA H 4.992 0.020 1 154 28 28 PHE HB2 H 2.535 0.020 2 155 28 28 PHE HB3 H 2.887 0.020 2 156 28 28 PHE HD1 H 6.749 0.020 1 157 28 28 PHE HD2 H 6.749 0.020 1 158 29 29 TYR H H 8.606 0.020 1 159 29 29 TYR HA H 4.711 0.020 1 160 29 29 TYR HB2 H 2.767 0.020 2 161 29 29 TYR HB3 H 3.029 0.020 2 162 29 29 TYR HD1 H 7.040 0.020 1 163 29 29 TYR HE1 H 6.760 0.020 1 164 30 30 ASP H H 8.825 0.020 1 165 30 30 ASP HA H 4.752 0.020 1 166 30 30 ASP HB2 H 2.728 0.020 2 167 30 30 ASP HB3 H 2.728 0.020 2 168 31 31 LYS H H 8.214 0.020 1 169 31 31 LYS HA H 4.341 0.020 1 170 31 31 LYS HB2 H 1.722 0.020 2 171 31 31 LYS HB3 H 1.827 0.020 2 172 31 31 LYS HG2 H 1.369 0.020 2 173 31 31 LYS HG3 H 1.369 0.020 2 174 32 32 ASN H H 8.310 0.020 1 175 32 32 ASN HA H 4.645 0.020 1 176 32 32 ASN HB2 H 2.780 0.020 2 177 32 32 ASN HB3 H 2.899 0.020 2 178 32 32 ASN HD21 H 6.817 0.020 2 179 32 32 ASN HD22 H 7.599 0.020 2 180 33 33 GLN H H 8.515 0.020 1 181 33 33 GLN HA H 4.233 0.020 1 182 33 33 GLN HB2 H 2.010 0.020 2 183 33 33 GLN HB3 H 2.125 0.020 2 184 33 33 GLN HG3 H 2.351 0.020 2 185 34 34 LEU H H 8.204 0.020 1 186 34 34 LEU HA H 4.343 0.020 1 187 34 34 LEU HB2 H 1.577 0.020 2 188 34 34 LEU HB3 H 1.632 0.020 2 189 34 34 LEU HD1 H 0.844 0.020 2 190 34 34 LEU HD2 H 0.864 0.020 2 191 35 35 GLY H H 8.057 0.020 1 192 35 35 GLY HA2 H 4.031 0.020 2 193 35 35 GLY HA3 H 3.869 0.020 2 194 36 36 TRP H H 8.093 0.020 1 195 36 36 TRP HA H 4.462 0.020 1 196 36 36 TRP HB2 H 3.212 0.020 2 197 36 36 TRP HB3 H 3.286 0.020 2 198 36 36 TRP HD1 H 7.313 0.020 1 199 36 36 TRP HE1 H 9.823 0.020 1 200 36 36 TRP HE3 H 7.187 0.020 1 201 36 36 TRP HH2 H 6.613 0.020 1 202 36 36 TRP HZ2 H 6.533 0.020 1 203 36 36 TRP HZ3 H 6.750 0.020 1 204 37 37 ARG H H 7.730 0.020 1 205 37 37 ARG HA H 4.490 0.020 1 206 37 37 ARG HB2 H 1.749 0.020 2 207 37 37 ARG HD2 H 3.106 0.020 2 208 37 37 ARG HD3 H 3.106 0.020 2 209 37 37 ARG HG2 H 1.519 0.020 2 210 37 37 ARG HG3 H 1.637 0.020 2 211 38 38 ALA H H 8.635 0.020 1 212 38 38 ALA HA H 5.009 0.020 1 213 38 38 ALA HB H 1.144 0.020 1 214 39 39 GLN H H 8.780 0.020 1 215 39 39 GLN HA H 4.492 0.020 1 216 39 39 GLN HB2 H 1.815 0.020 2 217 39 39 GLN HB3 H 1.950 0.020 2 218 39 39 GLN HG3 H 2.281 0.020 2 219 40 40 ARG H H 8.645 0.020 1 220 40 40 ARG HA H 5.431 0.020 1 221 40 40 ARG HB2 H 1.558 0.020 2 222 40 40 ARG HB3 H 1.761 0.020 2 223 40 40 ARG HD2 H 3.266 0.020 2 224 40 40 ARG HD3 H 3.266 0.020 2 225 40 40 ARG HE H 6.752 0.020 1 226 40 40 ARG HG2 H 1.469 0.020 2 227 40 40 ARG HH12 H 6.947 0.020 2 228 41 41 GLY H H 7.716 0.020 1 229 41 41 GLY HA2 H 4.252 0.020 2 230 41 41 GLY HA3 H 4.193 0.020 2 231 42 42 CYS H H 8.528 0.020 1 232 42 42 CYS HA H 5.489 0.020 1 233 42 42 CYS HB2 H 2.758 0.020 2 234 42 42 CYS HB3 H 3.198 0.020 2 235 43 43 ALA H H 9.199 0.020 1 236 43 43 ALA HA H 4.684 0.020 1 237 43 43 ALA HB H 1.311 0.020 1 238 44 44 VAL H H 8.511 0.020 1 239 44 44 VAL HA H 4.139 0.020 1 240 44 44 VAL HB H 1.966 0.020 1 241 44 44 VAL HG1 H 0.964 0.020 2 242 45 45 SER H H 7.354 0.020 1 243 45 45 SER HA H 4.497 0.020 1 244 45 45 SER HB2 H 3.658 0.020 2 245 45 45 SER HB3 H 3.658 0.020 2 246 46 46 CYS H H 8.919 0.020 1 247 46 46 CYS HA H 4.627 0.020 1 248 46 46 CYS HB2 H 2.915 0.020 2 249 46 46 CYS HB3 H 2.915 0.020 2 250 47 47 PRO HA H 4.374 0.020 1 251 47 47 PRO HB2 H 1.958 0.020 2 252 47 47 PRO HB3 H 2.196 0.020 2 253 47 47 PRO HD2 H 3.420 0.020 2 254 47 47 PRO HD3 H 3.910 0.020 2 255 47 47 PRO HG3 H 1.768 0.020 2 256 48 48 LYS H H 8.096 0.020 1 257 48 48 LYS HA H 4.029 0.020 1 258 48 48 LYS HD2 H 1.646 0.020 2 259 48 48 LYS HD3 H 1.646 0.020 2 260 48 48 LYS HG2 H 1.435 0.020 2 261 48 48 LYS HG3 H 1.435 0.020 2 262 49 49 ALA H H 8.323 0.020 1 263 49 49 ALA HA H 4.013 0.020 1 264 49 49 ALA HB H 1.286 0.020 1 265 50 50 LYS H H 8.972 0.020 1 266 50 50 LYS HA H 4.357 0.020 1 267 50 50 LYS HG2 H 1.473 0.020 2 268 50 50 LYS HG3 H 1.473 0.020 2 269 51 51 PRO HA H 4.244 0.020 1 270 51 51 PRO HB2 H 2.118 0.020 2 271 51 51 PRO HB3 H 2.275 0.020 2 272 51 51 PRO HD2 H 3.770 0.020 2 273 51 51 PRO HD3 H 3.546 0.020 2 274 51 51 PRO HG2 H 1.774 0.020 2 275 51 51 PRO HG3 H 1.971 0.020 2 276 52 52 ASN H H 8.771 0.020 1 277 52 52 ASN HA H 4.305 0.020 1 278 52 52 ASN HB2 H 3.059 0.020 2 279 52 52 ASN HB3 H 3.324 0.020 2 280 52 52 ASN HD21 H 6.995 0.020 2 281 52 52 ASN HD22 H 7.524 0.020 2 282 53 53 GLU H H 8.110 0.020 1 283 53 53 GLU HA H 3.782 0.020 1 284 53 53 GLU HB2 H 1.059 0.020 2 285 53 53 GLU HB3 H 1.079 0.020 2 286 53 53 GLU HG2 H 2.079 0.020 2 287 53 53 GLU HG3 H 2.079 0.020 2 288 54 54 THR H H 8.563 0.020 1 289 54 54 THR HA H 4.140 0.020 1 290 54 54 THR HB H 2.464 0.020 1 291 54 54 THR HG2 H 0.867 0.020 1 292 55 55 VAL H H 8.500 0.020 1 293 55 55 VAL HA H 4.350 0.020 1 294 55 55 VAL HB H 1.742 0.020 1 295 55 55 VAL HG1 H 0.549 0.020 2 296 55 55 VAL HG2 H 0.805 0.020 2 297 56 56 GLN H H 9.277 0.020 1 298 56 56 GLN HA H 4.727 0.020 1 299 56 56 GLN HB2 H 2.044 0.020 2 300 56 56 GLN HB3 H 2.091 0.020 2 301 56 56 GLN HE21 H 6.840 0.020 2 302 56 56 GLN HE22 H 7.361 0.020 2 303 56 56 GLN HG2 H 2.205 0.020 2 304 56 56 GLN HG3 H 2.325 0.020 2 305 57 57 CYS H H 8.909 0.020 1 306 57 57 CYS HA H 5.330 0.020 1 307 57 57 CYS HB2 H 2.858 0.020 2 308 57 57 CYS HB3 H 3.654 0.020 2 309 58 58 CYS H H 9.136 0.020 1 310 58 58 CYS HA H 5.113 0.020 1 311 58 58 CYS HB2 H 3.418 0.020 2 312 58 58 CYS HB3 H 3.546 0.020 2 313 59 59 SER H H 9.046 0.020 1 314 59 59 SER HA H 4.980 0.020 1 315 59 59 SER HB2 H 3.949 0.020 2 316 59 59 SER HB3 H 4.116 0.020 2 317 60 60 THR H H 7.550 0.020 1 318 60 60 THR HA H 4.693 0.020 1 319 60 60 THR HB H 4.287 0.020 1 320 60 60 THR HG2 H 1.151 0.020 1 321 61 61 ASP H H 8.289 0.020 1 322 61 61 ASP HA H 4.776 0.020 1 323 61 61 ASP HB2 H 2.382 0.020 2 324 61 61 ASP HB3 H 2.499 0.020 2 325 62 62 LYS H H 9.426 0.020 1 326 62 62 LYS HA H 3.399 0.020 1 327 62 62 LYS HB3 H 1.897 0.020 2 328 62 62 LYS HD2 H 1.195 0.020 2 329 62 62 LYS HG2 H 1.045 0.020 2 330 62 62 LYS HG3 H 1.481 0.020 2 331 62 62 LYS HZ H 7.384 0.020 1 332 63 63 CYS H H 7.849 0.020 1 333 63 63 CYS HA H 4.414 0.020 1 334 63 63 CYS HB2 H 3.311 0.020 2 335 63 63 CYS HB3 H 3.734 0.020 2 336 64 64 ASN H H 8.951 0.020 1 337 64 64 ASN HA H 4.754 0.020 1 338 64 64 ASN HB2 H 2.257 0.020 2 339 64 64 ASN HB3 H 2.840 0.020 2 340 64 64 ASN HD21 H 7.736 0.020 2 341 64 64 ASN HD22 H 7.874 0.020 2 342 65 65 LYS H H 7.069 0.020 1 343 65 65 LYS HA H 3.730 0.020 1 344 65 65 LYS HB2 H 1.675 0.020 2 345 65 65 LYS HB3 H 1.725 0.020 2 346 65 65 LYS HD2 H 1.497 0.020 2 347 65 65 LYS HD3 H 1.497 0.020 2 348 65 65 LYS HG2 H 1.379 0.020 2 349 65 65 LYS HG3 H 1.379 0.020 2 stop_ save_