data_34392 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of cytotoxin 3 from Naja kaouthia in solution, major form ; _BMRB_accession_number 34392 _BMRB_flat_file_name bmr34392.str _Entry_type original _Submission_date 2019-04-11 _Accession_date 2019-04-11 _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 Dubinnyi M. A. . 2 Dubovskii P. V. . 3 Utkin Y. N. . 4 Arseniev A. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 373 "13C chemical shifts" 196 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-08 original BMRB . stop_ _Original_release_date 2020-05-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Variability in the spatial organization of cobra cytotoxins ; _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 Dubinnyi M. A. . 2 Dubovskii P. V. . 3 Utkin Y. N. . 4 Arseniev A. S. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytotoxin 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6728.222 _Mol_thiol_state 'all disulfide bound' _Details 'Major form with trans configuration of ILE7-PRO8 peptide bond' ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; LKCNKLIPLAYKTCPAGKNL CYKMFMVSNKTVPVKRGCID ACPKNSLLVKYVCCNTDRCN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 CYS 4 ASN 5 LYS 6 LEU 7 ILE 8 PRO 9 LEU 10 ALA 11 TYR 12 LYS 13 THR 14 CYS 15 PRO 16 ALA 17 GLY 18 LYS 19 ASN 20 LEU 21 CYS 22 TYR 23 LYS 24 MET 25 PHE 26 MET 27 VAL 28 SER 29 ASN 30 LYS 31 THR 32 VAL 33 PRO 34 VAL 35 LYS 36 ARG 37 GLY 38 CYS 39 ILE 40 ASP 41 ALA 42 CYS 43 PRO 44 LYS 45 ASN 46 SER 47 LEU 48 LEU 49 VAL 50 LYS 51 TYR 52 VAL 53 CYS 54 CYS 55 ASN 56 THR 57 ASP 58 ARG 59 CYS 60 ASN 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 _Organ $entity_1 'Monocled cobra' 8649 Eukaryota Metazoa Naja kaouthia 'Venom gland' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3 mM No Cytotoxin 3 from Naja kaouthia, 2 mM No Cytotoxin 2 from Naja kaouthia, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3 mM 'natural abundance' $entity_1 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '3 mM No Cytotoxin 3 from Naja kaouthia, 2 mM No Cytotoxin 2 from Naja kaouthia, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3 mM 'natural abundance' $entity_1 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.1.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version 1.9.1.4 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 800 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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 0 mM pH 4.00 0.05 pH pressure 1 0.01 bar temperature 303 1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 0 mM pH 4.0 0.05 pD pressure 1 0.01 bar temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 water H 1 protons ppm 4.75 external direct . . . 1.0 water N 15 protons ppm 0.000 internal indirect . . . 0.10132912 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D ROESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '2D 1H-13C HSQC-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 4.162 0.020 1 2 1 1 LEU HB2 H 1.552 0.020 1 3 1 1 LEU HB3 H 1.552 0.020 1 4 1 1 LEU HG H 1.487 0.020 1 5 1 1 LEU HD1 H 0.756 0.020 1 6 1 1 LEU HD2 H 0.812 0.020 1 7 1 1 LEU CA C 52.212 0.050 1 8 1 1 LEU CB C 41.081 0.050 1 9 1 1 LEU CG C 24.123 0.050 1 10 1 1 LEU CD1 C 19.028 0.050 1 11 1 1 LEU CD2 C 23.429 0.050 1 12 2 2 LYS H H 8.582 0.020 1 13 2 2 LYS HA H 5.433 0.020 1 14 2 2 LYS HB2 H 1.369 0.020 1 15 2 2 LYS HB3 H 1.369 0.020 1 16 2 2 LYS HG2 H 1.401 0.020 1 17 2 2 LYS HG3 H 1.401 0.020 1 18 2 2 LYS HD2 H 1.300 0.020 1 19 2 2 LYS HD3 H 1.300 0.020 1 20 2 2 LYS HE2 H 2.856 0.020 1 21 2 2 LYS HE3 H 2.856 0.020 1 22 2 2 LYS CA C 51.906 0.050 1 23 2 2 LYS CB C 33.361 0.050 1 24 2 2 LYS CG C 22.238 0.050 1 25 2 2 LYS CD C 27.206 0.050 1 26 2 2 LYS CE C 39.458 0.050 1 27 2 2 LYS N N 125.974 0.050 1 28 3 3 CYS H H 8.796 0.020 1 29 3 3 CYS HA H 5.114 0.020 1 30 3 3 CYS HB2 H 2.494 0.020 2 31 3 3 CYS HB3 H 2.876 0.020 2 32 3 3 CYS CA C 49.424 0.050 1 33 3 3 CYS CB C 38.500 0.050 1 34 3 3 CYS N N 117.602 0.050 1 35 4 4 ASN H H 9.626 0.020 1 36 4 4 ASN HA H 4.962 0.020 1 37 4 4 ASN HB2 H 2.220 0.020 2 38 4 4 ASN HB3 H 2.852 0.020 2 39 4 4 ASN HD21 H 6.576 0.020 1 40 4 4 ASN HD22 H 7.498 0.020 1 41 4 4 ASN CA C 52.187 0.050 1 42 4 4 ASN CB C 36.125 0.050 1 43 4 4 ASN N N 121.876 0.050 1 44 5 5 LYS H H 7.782 0.020 1 45 5 5 LYS HA H 4.465 0.020 1 46 5 5 LYS HB2 H 1.478 0.020 2 47 5 5 LYS HB3 H 2.191 0.020 2 48 5 5 LYS HG2 H 1.277 0.020 2 49 5 5 LYS HG3 H 1.442 0.020 2 50 5 5 LYS HD2 H 1.563 0.020 2 51 5 5 LYS HD3 H 1.649 0.020 2 52 5 5 LYS HE2 H 2.925 0.020 1 53 5 5 LYS HE3 H 2.925 0.020 1 54 5 5 LYS CA C 52.206 0.050 1 55 5 5 LYS CB C 31.234 0.050 1 56 5 5 LYS CG C 22.994 0.050 1 57 5 5 LYS CD C 26.792 0.050 1 58 5 5 LYS CE C 39.236 0.050 1 59 5 5 LYS N N 118.631 0.050 1 60 6 6 LEU H H 8.297 0.020 1 61 6 6 LEU HA H 3.843 0.020 1 62 6 6 LEU HB2 H 1.618 0.020 2 63 6 6 LEU HB3 H 1.698 0.020 2 64 6 6 LEU HG H 1.610 0.020 1 65 6 6 LEU HD1 H 0.744 0.020 1 66 6 6 LEU HD2 H 0.764 0.020 1 67 6 6 LEU CA C 55.599 0.050 1 68 6 6 LEU CB C 40.216 0.050 1 69 6 6 LEU CG C 24.546 0.050 1 70 6 6 LEU CD1 C 21.724 0.050 1 71 6 6 LEU CD2 C 22.358 0.050 1 72 6 6 LEU N N 118.767 0.050 1 73 7 7 ILE H H 7.114 0.020 1 74 7 7 ILE HA H 4.340 0.020 1 75 7 7 ILE HB H 1.763 0.020 1 76 7 7 ILE HG12 H 1.217 0.020 2 77 7 7 ILE HG13 H 1.532 0.020 2 78 7 7 ILE HG2 H 0.955 0.020 1 79 7 7 ILE HD1 H 0.855 0.020 1 80 7 7 ILE CA C 55.723 0.050 1 81 7 7 ILE CB C 35.775 0.050 1 82 7 7 ILE CG1 C 24.880 0.050 1 83 7 7 ILE CG2 C 14.581 0.050 1 84 7 7 ILE CD1 C 10.056 0.050 1 85 7 7 ILE N N 117.826 0.050 1 86 8 8 PRO HA H 4.323 0.020 1 87 8 8 PRO HB2 H 1.965 0.020 2 88 8 8 PRO HB3 H 2.143 0.020 2 89 8 8 PRO HG2 H 1.994 0.020 2 90 8 8 PRO HG3 H 2.004 0.020 2 91 8 8 PRO HD2 H 3.688 0.020 2 92 8 8 PRO HD3 H 3.978 0.020 2 93 8 8 PRO CA C 62.382 0.050 1 94 8 8 PRO CB C 28.971 0.050 1 95 8 8 PRO CG C 25.011 0.050 1 96 8 8 PRO CD C 48.624 0.050 1 97 9 9 LEU H H 7.829 0.020 1 98 9 9 LEU HA H 3.980 0.020 1 99 9 9 LEU HB2 H 1.667 0.020 2 100 9 9 LEU HB3 H 1.966 0.020 2 101 9 9 LEU HG H 1.526 0.020 1 102 9 9 LEU HD1 H 0.886 0.020 1 103 9 9 LEU HD2 H 0.905 0.020 1 104 9 9 LEU CA C 54.269 0.050 1 105 9 9 LEU CB C 37.928 0.050 1 106 9 9 LEU CG C 24.919 0.050 1 107 9 9 LEU CD1 C 20.464 0.050 1 108 9 9 LEU CD2 C 22.580 0.050 1 109 9 9 LEU N N 111.999 0.050 1 110 10 10 ALA H H 7.847 0.020 1 111 10 10 ALA HA H 4.606 0.020 1 112 10 10 ALA HB H 1.328 0.020 1 113 10 10 ALA CA C 48.725 0.050 1 114 10 10 ALA CB C 18.807 0.050 1 115 10 10 ALA N N 122.166 0.050 1 116 11 11 TYR H H 8.001 0.020 1 117 11 11 TYR HA H 5.253 0.020 1 118 11 11 TYR HB2 H 2.627 0.020 2 119 11 11 TYR HB3 H 2.964 0.020 2 120 11 11 TYR HD1 H 6.772 0.020 1 121 11 11 TYR HD2 H 6.772 0.020 1 122 11 11 TYR HE1 H 6.750 0.020 1 123 11 11 TYR HE2 H 6.750 0.020 1 124 11 11 TYR CA C 53.421 0.050 1 125 11 11 TYR CB C 38.348 0.050 1 126 11 11 TYR N N 116.157 0.050 1 127 12 12 LYS H H 8.994 0.020 1 128 12 12 LYS HA H 4.746 0.020 1 129 12 12 LYS HB2 H 1.730 0.020 1 130 12 12 LYS HB3 H 1.730 0.020 1 131 12 12 LYS HG2 H 1.228 0.020 2 132 12 12 LYS HG3 H 1.417 0.020 2 133 12 12 LYS HD2 H 1.719 0.020 2 134 12 12 LYS HD3 H 1.742 0.020 2 135 12 12 LYS HE2 H 2.957 0.020 2 136 12 12 LYS HE3 H 3.035 0.020 2 137 12 12 LYS CA C 51.681 0.050 1 138 12 12 LYS CB C 33.818 0.050 1 139 12 12 LYS CG C 21.129 0.050 1 140 12 12 LYS CD C 26.908 0.050 1 141 12 12 LYS CE C 39.679 0.050 1 142 12 12 LYS N N 118.311 0.050 1 143 13 13 THR H H 8.717 0.020 1 144 13 13 THR HA H 4.638 0.020 1 145 13 13 THR HB H 4.045 0.020 1 146 13 13 THR HG2 H 1.243 0.020 1 147 13 13 THR CA C 60.669 0.050 1 148 13 13 THR CB C 66.274 0.050 1 149 13 13 THR CG2 C 19.444 0.050 1 150 13 13 THR N N 120.625 0.050 1 151 14 14 CYS H H 9.160 0.020 1 152 14 14 CYS HA H 4.946 0.020 1 153 14 14 CYS HB2 H 2.802 0.020 2 154 14 14 CYS HB3 H 3.504 0.020 2 155 14 14 CYS CA C 49.431 0.050 1 156 14 14 CYS CB C 34.839 0.050 1 157 14 14 CYS N N 127.666 0.050 1 158 15 15 PRO HA H 4.590 0.020 1 159 15 15 PRO HB2 H 1.964 0.020 2 160 15 15 PRO HB3 H 2.377 0.020 2 161 15 15 PRO HG2 H 1.875 0.020 2 162 15 15 PRO HG3 H 2.160 0.020 2 163 15 15 PRO HD2 H 3.441 0.020 2 164 15 15 PRO HD3 H 3.943 0.020 2 165 15 15 PRO CA C 59.693 0.050 1 166 15 15 PRO CB C 30.013 0.050 1 167 15 15 PRO CG C 24.845 0.050 1 168 15 15 PRO CD C 48.265 0.050 1 169 16 16 ALA H H 8.408 0.020 1 170 16 16 ALA HA H 4.093 0.020 1 171 16 16 ALA HB H 1.361 0.020 1 172 16 16 ALA CA C 51.255 0.050 1 173 16 16 ALA CB C 15.572 0.050 1 174 16 16 ALA N N 123.388 0.050 1 175 17 17 GLY H H 8.755 0.020 1 176 17 17 GLY HA2 H 3.659 0.020 2 177 17 17 GLY HA3 H 4.244 0.020 2 178 17 17 GLY CA C 42.444 0.050 1 179 17 17 GLY N N 109.993 0.050 1 180 18 18 LYS H H 7.591 0.020 1 181 18 18 LYS HA H 4.282 0.020 1 182 18 18 LYS HB2 H 1.341 0.020 2 183 18 18 LYS HB3 H 1.898 0.020 2 184 18 18 LYS HG2 H 1.064 0.020 2 185 18 18 LYS HG3 H 1.333 0.020 2 186 18 18 LYS HD2 H 1.378 0.020 1 187 18 18 LYS HD3 H 1.378 0.020 1 188 18 18 LYS HE2 H 2.941 0.020 1 189 18 18 LYS HE3 H 2.941 0.020 1 190 18 18 LYS CA C 53.068 0.050 1 191 18 18 LYS CB C 29.699 0.050 1 192 18 18 LYS CG C 23.304 0.050 1 193 18 18 LYS CD C 27.267 0.050 1 194 18 18 LYS CE C 39.977 0.050 1 195 18 18 LYS N N 120.332 0.050 1 196 19 19 ASN H H 7.847 0.020 1 197 19 19 ASN HA H 4.890 0.020 1 198 19 19 ASN HB2 H 2.619 0.020 2 199 19 19 ASN HB3 H 2.968 0.020 2 200 19 19 ASN HD21 H 6.921 0.020 1 201 19 19 ASN HD22 H 7.458 0.020 1 202 19 19 ASN CA C 50.596 0.050 1 203 19 19 ASN CB C 37.107 0.050 1 204 19 19 ASN N N 118.788 0.050 1 205 20 20 LEU H H 8.157 0.020 1 206 20 20 LEU HA H 4.780 0.020 1 207 20 20 LEU HB2 H 1.409 0.020 2 208 20 20 LEU HB3 H 1.586 0.020 2 209 20 20 LEU HG H 1.494 0.020 1 210 20 20 LEU HD1 H 0.723 0.020 1 211 20 20 LEU HD2 H 0.842 0.020 1 212 20 20 LEU CA C 51.721 0.050 1 213 20 20 LEU CB C 43.883 0.050 1 214 20 20 LEU CG C 24.160 0.050 1 215 20 20 LEU CD1 C 23.976 0.050 1 216 20 20 LEU CD2 C 21.719 0.050 1 217 20 20 LEU N N 119.295 0.050 1 218 21 21 CYS H H 8.964 0.020 1 219 21 21 CYS HA H 6.090 0.020 1 220 21 21 CYS HB2 H 2.960 0.020 2 221 21 21 CYS HB3 H 3.041 0.020 2 222 21 21 CYS CA C 49.316 0.050 1 223 21 21 CYS CB C 36.279 0.050 1 224 21 21 CYS N N 115.481 0.050 1 225 22 22 TYR H H 9.070 0.020 1 226 22 22 TYR HA H 6.089 0.020 1 227 22 22 TYR HB2 H 3.006 0.020 2 228 22 22 TYR HB3 H 3.119 0.020 2 229 22 22 TYR HD1 H 6.670 0.020 1 230 22 22 TYR HD2 H 6.670 0.020 1 231 22 22 TYR HE1 H 6.594 0.020 1 232 22 22 TYR HE2 H 6.594 0.020 1 233 22 22 TYR CA C 53.614 0.050 1 234 22 22 TYR CB C 41.745 0.050 1 235 22 22 TYR N N 115.829 0.050 1 236 23 23 LYS H H 8.981 0.020 1 237 23 23 LYS HA H 4.732 0.020 1 238 23 23 LYS HB2 H 1.547 0.020 2 239 23 23 LYS HB3 H 1.639 0.020 2 240 23 23 LYS HG2 H 1.408 0.020 2 241 23 23 LYS HG3 H 1.446 0.020 2 242 23 23 LYS HD2 H 1.662 0.020 2 243 23 23 LYS HD3 H 1.741 0.020 2 244 23 23 LYS HE2 H 2.718 0.020 1 245 23 23 LYS HE3 H 2.718 0.020 1 246 23 23 LYS HZ H 7.748 0.020 1 247 23 23 LYS CA C 52.809 0.050 1 248 23 23 LYS CB C 34.219 0.050 1 249 23 23 LYS CG C 22.177 0.050 1 250 23 23 LYS CD C 27.389 0.050 1 251 23 23 LYS CE C 39.447 0.050 1 252 23 23 LYS N N 120.148 0.050 1 253 24 24 MET H H 8.127 0.020 1 254 24 24 MET HA H 5.102 0.020 1 255 24 24 MET HB2 H 1.667 0.020 2 256 24 24 MET HB3 H 1.765 0.020 2 257 24 24 MET HG2 H 1.510 0.020 2 258 24 24 MET HG3 H 1.651 0.020 2 259 24 24 MET CA C 51.325 0.050 1 260 24 24 MET CB C 36.002 0.050 1 261 24 24 MET CG C 30.009 0.050 1 262 24 24 MET N N 122.913 0.050 1 263 25 25 PHE H H 9.335 0.020 1 264 25 25 PHE HA H 4.918 0.020 1 265 25 25 PHE HB2 H 2.626 0.020 2 266 25 25 PHE HB3 H 3.059 0.020 2 267 25 25 PHE HD1 H 6.943 0.020 1 268 25 25 PHE HD2 H 6.943 0.020 1 269 25 25 PHE HE1 H 6.986 0.020 1 270 25 25 PHE HE2 H 6.986 0.020 1 271 25 25 PHE HZ H 7.171 0.020 1 272 25 25 PHE CA C 53.752 0.050 1 273 25 25 PHE CB C 39.504 0.050 1 274 25 25 PHE N N 124.635 0.050 1 275 26 26 MET H H 9.221 0.020 1 276 26 26 MET HA H 5.146 0.020 1 277 26 26 MET HB2 H 1.954 0.020 2 278 26 26 MET HB3 H 2.310 0.020 2 279 26 26 MET HG2 H 2.603 0.020 2 280 26 26 MET HG3 H 2.755 0.020 2 281 26 26 MET CA C 51.650 0.050 1 282 26 26 MET CB C 29.539 0.050 1 283 26 26 MET CG C 29.746 0.050 1 284 26 26 MET N N 119.697 0.050 1 285 27 27 VAL H H 8.313 0.020 1 286 27 27 VAL HA H 3.637 0.020 1 287 27 27 VAL HB H 2.079 0.020 1 288 27 27 VAL HG1 H 0.960 0.020 1 289 27 27 VAL HG2 H 0.960 0.020 1 290 27 27 VAL CA C 63.124 0.050 1 291 27 27 VAL CB C 29.174 0.050 1 292 27 27 VAL CG1 C 18.650 0.050 1 293 27 27 VAL CG2 C 19.362 0.050 1 294 27 27 VAL N N 122.541 0.050 1 295 28 28 SER H H 7.884 0.020 1 296 28 28 SER HA H 4.284 0.020 1 297 28 28 SER HB2 H 3.839 0.020 2 298 28 28 SER HB3 H 4.029 0.020 2 299 28 28 SER CA C 56.447 0.050 1 300 28 28 SER CB C 60.737 0.050 1 301 28 28 SER N N 112.006 0.050 1 302 29 29 ASN H H 7.890 0.020 1 303 29 29 ASN HA H 4.789 0.020 1 304 29 29 ASN HB2 H 2.715 0.020 2 305 29 29 ASN HB3 H 2.985 0.020 2 306 29 29 ASN HD21 H 6.764 0.020 1 307 29 29 ASN HD22 H 7.620 0.020 1 308 29 29 ASN CA C 50.815 0.050 1 309 29 29 ASN CB C 36.021 0.050 1 310 29 29 ASN N N 119.810 0.050 1 311 30 30 LYS H H 8.604 0.020 1 312 30 30 LYS HA H 4.022 0.020 1 313 30 30 LYS HB2 H 1.621 0.020 2 314 30 30 LYS HB3 H 1.735 0.020 2 315 30 30 LYS HG2 H 1.304 0.020 2 316 30 30 LYS HG3 H 1.333 0.020 2 317 30 30 LYS HD2 H 1.570 0.020 1 318 30 30 LYS HD3 H 1.570 0.020 1 319 30 30 LYS HE2 H 2.942 0.020 1 320 30 30 LYS HE3 H 2.942 0.020 1 321 30 30 LYS CA C 55.416 0.050 1 322 30 30 LYS CB C 29.788 0.050 1 323 30 30 LYS CG C 22.354 0.050 1 324 30 30 LYS CD C 26.799 0.050 1 325 30 30 LYS CE C 39.535 0.050 1 326 30 30 LYS N N 121.825 0.050 1 327 31 31 THR H H 8.007 0.020 1 328 31 31 THR HA H 4.284 0.020 1 329 31 31 THR HB H 4.366 0.020 1 330 31 31 THR HG2 H 1.145 0.020 1 331 31 31 THR CA C 60.216 0.050 1 332 31 31 THR CB C 67.099 0.050 1 333 31 31 THR CG2 C 19.452 0.050 1 334 31 31 THR N N 108.910 0.050 1 335 32 32 VAL H H 7.330 0.020 1 336 32 32 VAL HA H 4.644 0.020 1 337 32 32 VAL HB H 1.989 0.020 1 338 32 32 VAL HG1 H 0.929 0.020 1 339 32 32 VAL HG2 H 0.935 0.020 1 340 32 32 VAL CA C 56.903 0.050 1 341 32 32 VAL CB C 31.520 0.050 1 342 32 32 VAL CG1 C 18.262 0.050 1 343 32 32 VAL CG2 C 18.203 0.050 1 344 32 32 VAL N N 122.357 0.050 1 345 33 33 PRO HA H 4.194 0.020 1 346 33 33 PRO HB2 H 1.408 0.020 2 347 33 33 PRO HB3 H 1.542 0.020 2 348 33 33 PRO HG2 H 1.701 0.020 2 349 33 33 PRO HG3 H 1.916 0.020 2 350 33 33 PRO HD2 H 3.837 0.020 2 351 33 33 PRO HD3 H 3.939 0.020 2 352 33 33 PRO CA C 60.282 0.050 1 353 33 33 PRO CB C 29.386 0.050 1 354 33 33 PRO CG C 24.469 0.050 1 355 33 33 PRO CD C 48.326 0.050 1 356 34 34 VAL H H 8.737 0.020 1 357 34 34 VAL HA H 4.296 0.020 1 358 34 34 VAL HB H 2.146 0.020 1 359 34 34 VAL HG1 H 0.899 0.020 1 360 34 34 VAL HG2 H 1.006 0.020 1 361 34 34 VAL CA C 59.393 0.050 1 362 34 34 VAL CB C 30.570 0.050 1 363 34 34 VAL CG1 C 17.928 0.050 1 364 34 34 VAL CG2 C 19.446 0.050 1 365 34 34 VAL N N 115.043 0.050 1 366 35 35 LYS H H 7.288 0.020 1 367 35 35 LYS HA H 4.525 0.020 1 368 35 35 LYS HB2 H 1.669 0.020 2 369 35 35 LYS HB3 H 1.981 0.020 2 370 35 35 LYS HG2 H 1.514 0.020 2 371 35 35 LYS HG3 H 1.568 0.020 2 372 35 35 LYS HD2 H 1.787 0.020 2 373 35 35 LYS HD3 H 1.853 0.020 2 374 35 35 LYS HE2 H 3.021 0.020 1 375 35 35 LYS HE3 H 3.021 0.020 1 376 35 35 LYS CA C 53.754 0.050 1 377 35 35 LYS CB C 36.065 0.050 1 378 35 35 LYS CG C 23.940 0.050 1 379 35 35 LYS CD C 27.149 0.050 1 380 35 35 LYS CE C 39.887 0.050 1 381 35 35 LYS N N 116.982 0.050 1 382 36 36 ARG H H 8.197 0.020 1 383 36 36 ARG HA H 4.356 0.020 1 384 36 36 ARG HB2 H 1.115 0.020 2 385 36 36 ARG HB3 H 1.461 0.020 2 386 36 36 ARG HG2 H 1.382 0.020 1 387 36 36 ARG HG3 H 1.382 0.020 1 388 36 36 ARG HD2 H 2.850 0.020 2 389 36 36 ARG HD3 H 2.932 0.020 2 390 36 36 ARG HE H 8.056 0.020 1 391 36 36 ARG CA C 53.285 0.050 1 392 36 36 ARG CB C 33.947 0.050 1 393 36 36 ARG CG C 33.371 0.050 1 394 36 36 ARG CD C 41.883 0.050 1 395 36 36 ARG N N 121.775 0.050 1 396 37 37 GLY H H 6.716 0.020 1 397 37 37 GLY HA2 H 3.934 0.020 2 398 37 37 GLY HA3 H 4.264 0.020 2 399 37 37 GLY CA C 43.989 0.050 1 400 37 37 GLY N N 106.851 0.050 1 401 38 38 CYS H H 8.738 0.020 1 402 38 38 CYS HA H 5.915 0.020 1 403 38 38 CYS HB2 H 2.916 0.020 2 404 38 38 CYS HB3 H 3.473 0.020 2 405 38 38 CYS CA C 53.725 0.050 1 406 38 38 CYS CB C 44.803 0.050 1 407 38 38 CYS N N 121.138 0.050 1 408 39 39 ILE H H 9.734 0.020 1 409 39 39 ILE HA H 4.374 0.020 1 410 39 39 ILE HB H 1.617 0.020 1 411 39 39 ILE HG12 H 1.379 0.020 2 412 39 39 ILE HG13 H 1.587 0.020 2 413 39 39 ILE HG2 H 0.471 0.020 1 414 39 39 ILE HD1 H 0.248 0.020 1 415 39 39 ILE CA C 59.499 0.050 1 416 39 39 ILE CB C 40.360 0.050 1 417 39 39 ILE CG1 C 27.275 0.050 1 418 39 39 ILE CG2 C 13.860 0.050 1 419 39 39 ILE CD1 C 11.563 0.050 1 420 39 39 ILE N N 122.504 0.050 1 421 40 40 ASP H H 8.544 0.020 1 422 40 40 ASP HA H 4.786 0.020 1 423 40 40 ASP HB2 H 2.703 0.020 2 424 40 40 ASP HB3 H 2.728 0.020 2 425 40 40 ASP CA C 52.117 0.050 1 426 40 40 ASP CB C 37.959 0.050 1 427 40 40 ASP N N 118.750 0.050 1 428 41 41 ALA H H 7.496 0.020 1 429 41 41 ALA HA H 4.280 0.020 1 430 41 41 ALA HB H 1.126 0.020 1 431 41 41 ALA CA C 48.437 0.050 1 432 41 41 ALA CB C 18.305 0.050 1 433 41 41 ALA N N 122.661 0.050 1 434 42 42 CYS H H 9.086 0.020 1 435 42 42 CYS HA H 4.502 0.020 1 436 42 42 CYS HB2 H 2.724 0.020 2 437 42 42 CYS HB3 H 3.060 0.020 2 438 42 42 CYS CA C 52.424 0.050 1 439 42 42 CYS CB C 39.425 0.050 1 440 42 42 CYS N N 126.279 0.050 1 441 43 43 PRO HA H 4.069 0.020 1 442 43 43 PRO HB2 H 0.559 0.020 2 443 43 43 PRO HB3 H 1.816 0.020 2 444 43 43 PRO HG2 H 0.683 0.020 2 445 43 43 PRO HG3 H 1.215 0.020 2 446 43 43 PRO HD2 H 2.323 0.020 2 447 43 43 PRO HD3 H 3.872 0.020 2 448 43 43 PRO CA C 59.422 0.050 1 449 43 43 PRO CB C 28.756 0.050 1 450 43 43 PRO CG C 24.990 0.050 1 451 43 43 PRO CD C 48.381 0.050 1 452 44 44 LYS H H 7.858 0.020 1 453 44 44 LYS HA H 4.145 0.020 1 454 44 44 LYS HB2 H 1.684 0.020 2 455 44 44 LYS HB3 H 1.802 0.020 2 456 44 44 LYS HG2 H 1.526 0.020 1 457 44 44 LYS HG3 H 1.526 0.020 1 458 44 44 LYS HD2 H 1.696 0.020 1 459 44 44 LYS HD3 H 1.696 0.020 1 460 44 44 LYS HE2 H 3.017 0.020 1 461 44 44 LYS HE3 H 3.017 0.020 1 462 44 44 LYS CA C 53.436 0.050 1 463 44 44 LYS CB C 30.671 0.050 1 464 44 44 LYS CG C 22.364 0.050 1 465 44 44 LYS CD C 26.569 0.050 1 466 44 44 LYS CE C 39.760 0.050 1 467 44 44 LYS N N 118.707 0.050 1 468 45 45 ASN H H 8.424 0.020 1 469 45 45 ASN HA H 4.944 0.020 1 470 45 45 ASN HB2 H 2.866 0.020 2 471 45 45 ASN HB3 H 3.118 0.020 2 472 45 45 ASN HD21 H 7.409 0.020 1 473 45 45 ASN HD22 H 7.622 0.020 1 474 45 45 ASN CA C 51.212 0.050 1 475 45 45 ASN CB C 36.805 0.050 1 476 45 45 ASN N N 120.769 0.050 1 477 46 46 SER H H 9.043 0.020 1 478 46 46 SER HA H 4.990 0.020 1 479 46 46 SER HB2 H 3.964 0.020 2 480 46 46 SER HB3 H 4.425 0.020 2 481 46 46 SER CA C 53.710 0.050 1 482 46 46 SER CB C 64.096 0.050 1 483 46 46 SER N N 117.823 0.050 1 484 47 47 LEU H H 8.327 0.020 1 485 47 47 LEU HA H 4.183 0.020 1 486 47 47 LEU HB2 H 1.610 0.020 2 487 47 47 LEU HB3 H 1.742 0.020 2 488 47 47 LEU HG H 1.714 0.020 1 489 47 47 LEU HD1 H 0.912 0.020 1 490 47 47 LEU HD2 H 0.957 0.020 1 491 47 47 LEU CA C 55.159 0.050 1 492 47 47 LEU CB C 39.573 0.050 1 493 47 47 LEU CG C 24.675 0.050 1 494 47 47 LEU CD1 C 21.044 0.050 1 495 47 47 LEU CD2 C 22.162 0.050 1 496 47 47 LEU N N 118.462 0.050 1 497 48 48 LEU H H 8.099 0.020 1 498 48 48 LEU HA H 4.523 0.020 1 499 48 48 LEU HB2 H 1.667 0.020 2 500 48 48 LEU HB3 H 1.721 0.020 2 501 48 48 LEU HG H 1.653 0.020 1 502 48 48 LEU HD1 H 0.841 0.020 1 503 48 48 LEU HD2 H 0.906 0.020 1 504 48 48 LEU CA C 53.145 0.050 1 505 48 48 LEU CB C 42.154 0.050 1 506 48 48 LEU CG C 24.728 0.050 1 507 48 48 LEU CD1 C 20.455 0.050 1 508 48 48 LEU CD2 C 22.506 0.050 1 509 48 48 LEU N N 114.507 0.050 1 510 49 49 VAL H H 7.439 0.020 1 511 49 49 VAL HA H 4.902 0.020 1 512 49 49 VAL HB H 1.859 0.020 1 513 49 49 VAL HG1 H 0.740 0.020 1 514 49 49 VAL HG2 H 0.866 0.020 1 515 49 49 VAL CA C 58.125 0.050 1 516 49 49 VAL CB C 32.956 0.050 1 517 49 49 VAL CG1 C 19.903 0.050 1 518 49 49 VAL CG2 C 17.780 0.050 1 519 49 49 VAL N N 117.716 0.050 1 520 50 50 LYS H H 8.601 0.020 1 521 50 50 LYS HA H 4.799 0.020 1 522 50 50 LYS HB2 H 1.413 0.020 2 523 50 50 LYS HB3 H 1.598 0.020 2 524 50 50 LYS HG2 H 1.123 0.020 2 525 50 50 LYS HG3 H 1.381 0.020 2 526 50 50 LYS HD2 H 1.577 0.020 2 527 50 50 LYS HD3 H 1.618 0.020 2 528 50 50 LYS HE2 H 2.790 0.020 2 529 50 50 LYS HE3 H 2.871 0.020 2 530 50 50 LYS CA C 50.982 0.050 1 531 50 50 LYS CB C 33.773 0.050 1 532 50 50 LYS CG C 22.599 0.050 1 533 50 50 LYS CD C 26.598 0.050 1 534 50 50 LYS CE C 40.001 0.050 1 535 50 50 LYS N N 122.405 0.050 1 536 51 51 TYR H H 9.012 0.020 1 537 51 51 TYR HA H 5.362 0.020 1 538 51 51 TYR HB2 H 2.765 0.020 2 539 51 51 TYR HB3 H 2.920 0.020 2 540 51 51 TYR HD1 H 6.892 0.020 1 541 51 51 TYR HD2 H 6.892 0.020 1 542 51 51 TYR HE1 H 6.578 0.020 1 543 51 51 TYR HE2 H 6.578 0.020 1 544 51 51 TYR CA C 54.835 0.050 1 545 51 51 TYR CB C 39.748 0.050 1 546 51 51 TYR N N 120.946 0.050 1 547 52 52 VAL H H 8.886 0.020 1 548 52 52 VAL HA H 4.550 0.020 1 549 52 52 VAL HB H 2.027 0.020 1 550 52 52 VAL HG1 H 1.035 0.020 1 551 52 52 VAL HG2 H 1.138 0.020 1 552 52 52 VAL CA C 59.763 0.050 1 553 52 52 VAL CB C 32.377 0.050 1 554 52 52 VAL CG1 C 18.538 0.050 1 555 52 52 VAL CG2 C 18.538 0.050 1 556 52 52 VAL N N 121.709 0.050 1 557 53 53 CYS H H 9.449 0.020 1 558 53 53 CYS HA H 5.817 0.020 1 559 53 53 CYS HB2 H 3.063 0.020 2 560 53 53 CYS HB3 H 3.737 0.020 2 561 53 53 CYS CA C 52.314 0.050 1 562 53 53 CYS CB C 46.744 0.050 1 563 53 53 CYS N N 125.391 0.050 1 564 54 54 CYS H H 9.194 0.020 1 565 54 54 CYS HA H 5.083 0.020 1 566 54 54 CYS HB2 H 3.417 0.020 2 567 54 54 CYS HB3 H 3.618 0.020 2 568 54 54 CYS CA C 52.820 0.050 1 569 54 54 CYS CB C 43.559 0.050 1 570 54 54 CYS N N 118.572 0.050 1 571 55 55 ASN H H 8.565 0.020 1 572 55 55 ASN HA H 5.118 0.020 1 573 55 55 ASN HB2 H 2.630 0.020 2 574 55 55 ASN HB3 H 3.345 0.020 2 575 55 55 ASN HD21 H 6.704 0.020 1 576 55 55 ASN HD22 H 7.492 0.020 1 577 55 55 ASN CA C 50.557 0.050 1 578 55 55 ASN CB C 37.353 0.050 1 579 55 55 ASN N N 118.795 0.050 1 580 55 55 ASN ND2 N 109.779 0.050 1 581 56 56 THR H H 7.551 0.020 1 582 56 56 THR HA H 4.676 0.020 1 583 56 56 THR HB H 4.270 0.020 1 584 56 56 THR HG2 H 1.180 0.020 1 585 56 56 THR CA C 57.594 0.050 1 586 56 56 THR CB C 69.446 0.050 1 587 56 56 THR CG2 C 19.366 0.050 1 588 56 56 THR N N 110.373 0.050 1 589 57 57 ASP H H 8.206 0.020 1 590 57 57 ASP HA H 4.797 0.020 1 591 57 57 ASP HB2 H 2.264 0.020 2 592 57 57 ASP HB3 H 2.477 0.020 2 593 57 57 ASP CA C 53.285 0.050 1 594 57 57 ASP CB C 38.948 0.050 1 595 57 57 ASP N N 118.347 0.050 1 596 58 58 ARG H H 9.652 0.020 1 597 58 58 ARG HA H 3.380 0.020 1 598 58 58 ARG HB2 H 0.814 0.020 2 599 58 58 ARG HB3 H 1.312 0.020 2 600 58 58 ARG HG2 H 1.710 0.020 2 601 58 58 ARG HG3 H 2.164 0.020 2 602 58 58 ARG HD2 H 2.304 0.020 2 603 58 58 ARG HD3 H 2.718 0.020 2 604 58 58 ARG HE H 7.523 0.020 1 605 58 58 ARG CA C 55.545 0.050 1 606 58 58 ARG CB C 25.459 0.050 1 607 58 58 ARG CG C 24.668 0.050 1 608 58 58 ARG CD C 40.571 0.050 1 609 58 58 ARG N N 114.565 0.050 1 610 59 59 CYS H H 7.568 0.020 1 611 59 59 CYS HA H 4.438 0.020 1 612 59 59 CYS HB2 H 3.334 0.020 2 613 59 59 CYS HB3 H 3.624 0.020 2 614 59 59 CYS CA C 53.907 0.050 1 615 59 59 CYS CB C 43.581 0.050 1 616 59 59 CYS N N 111.774 0.050 1 617 60 60 ASN H H 8.979 0.020 1 618 60 60 ASN HA H 4.350 0.020 1 619 60 60 ASN HB2 H 2.315 0.020 2 620 60 60 ASN HB3 H 2.712 0.020 2 621 60 60 ASN HD21 H 7.464 0.020 1 622 60 60 ASN HD22 H 7.660 0.020 1 623 60 60 ASN CA C 51.946 0.050 1 624 60 60 ASN CB C 37.380 0.050 1 625 60 60 ASN N N 126.777 0.050 1 stop_ save_