data_25487 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Purotoxin-2 NMR structure in DPC micelles ; _BMRB_accession_number 25487 _BMRB_flat_file_name bmr25487.str _Entry_type original _Submission_date 2015-02-12 _Accession_date 2015-02-12 _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 Nadezhdin Kirill . . 2 Oparin Peter . . 3 Vassilevski Alexander . . 4 Grishin Evgeny . . 5 Arseniev Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 176 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-29 update BMRB 'update entry citation' 2016-04-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25486 'Purotoxin-2 in water' stop_ _Original_release_date 2016-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of purotoxin-2 from wolf spider: modular design and membrane-assisted mode of action in arachnid toxins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27412961 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oparin Peter B. . 2 Nadezhdin Kirill D. . 3 Berkut Antonina A. . 4 Arseniev Alexander S. . 5 Grishin Eugene V. . 6 Vassilevski Alexander A. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 473 _Journal_issue 19 _Journal_ISSN 1470-8728 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3113 _Page_last 3126 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Purotoxin-2 in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7278.426 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; AKACTPLLHDCSHDRHSCCR GDMFKYVCDCFYPEGEDKTE VCSCQQPKSHKIAEKIIDKA KTTL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 LYS 3 3 ALA 4 4 CYS 5 5 THR 6 6 PRO 7 7 LEU 8 8 LEU 9 9 HIS 10 10 ASP 11 11 CYS 12 12 SER 13 13 HIS 14 14 ASP 15 15 ARG 16 16 HIS 17 17 SER 18 18 CYS 19 19 CYS 20 20 ARG 21 21 GLY 22 22 ASP 23 23 MET 24 24 PHE 25 25 LYS 26 26 TYR 27 27 VAL 28 28 CYS 29 29 ASP 30 30 CYS 31 31 PHE 32 32 TYR 33 33 PRO 34 34 GLU 35 35 GLY 36 36 GLU 37 37 ASP 38 38 LYS 39 39 THR 40 40 GLU 41 41 VAL 42 42 CYS 43 43 SER 44 44 CYS 45 45 GLN 46 46 GLN 47 47 PRO 48 48 LYS 49 49 SER 50 50 HIS 51 51 LYS 52 52 ILE 53 53 ALA 54 54 GLU 55 55 LYS 56 56 ILE 57 57 ILE 58 58 ASP 59 59 LYS 60 60 ALA 61 61 LYS 62 62 THR 63 63 THR 64 64 LEU 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 $entity 'Wolf spiders' 74999 Eukaryota Metazoa Alopecosa . 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 $entity 'recombinant technology' . Escherichia coli . pET32b 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 $entity 1 mM '[U-100% 15N]' DPC 100 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement '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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 pH 3.3 . pH pressure 1 . atm temperature 313 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNHB' '3D 1H-15N NOESY' 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 entity _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 ALA HA H 4.091 0.000 . 2 1 1 ALA HB H 1.512 0.000 . 3 1 1 ALA CA C 49.121 0.000 . 4 1 1 ALA CB C 16.777 0.000 . 5 2 2 LYS H H 8.492 0.000 . 6 2 2 LYS HA H 4.325 0.000 . 7 2 2 LYS HB2 H 1.820 0.000 . 8 2 2 LYS HB3 H 1.753 0.000 . 9 2 2 LYS HG2 H 1.659 0.000 . 10 2 2 LYS HG3 H 1.435 0.000 . 11 2 2 LYS CA C 53.663 0.000 . 12 2 2 LYS CB C 30.415 0.000 . 13 2 2 LYS CG C 22.076 0.000 . 14 2 2 LYS N N 121.111 0.000 . 15 3 3 ALA H H 8.357 0.000 . 16 3 3 ALA HA H 4.425 0.000 . 17 3 3 ALA HB H 1.424 0.000 . 18 3 3 ALA CA C 49.447 0.000 . 19 3 3 ALA CB C 16.905 0.000 . 20 3 3 ALA N N 126.440 0.000 . 21 4 4 CYS H H 8.145 0.000 . 22 4 4 CYS HA H 4.903 0.000 . 23 4 4 CYS HB2 H 3.252 0.000 . 24 4 4 CYS HB3 H 3.252 0.000 . 25 4 4 CYS CA C 51.793 0.000 . 26 4 4 CYS CB C 41.294 0.000 . 27 4 4 CYS N N 116.834 0.000 . 28 5 5 THR H H 9.070 0.000 . 29 5 5 THR HA H 4.481 0.000 . 30 5 5 THR HB H 3.914 0.000 . 31 5 5 THR HG2 H 1.218 0.000 . 32 5 5 THR CA C 58.256 0.000 . 33 5 5 THR CB C 67.043 0.000 . 34 5 5 THR CG2 C 21.701 0.000 . 35 5 5 THR N N 121.220 0.000 . 36 6 6 PRO HA H 4.252 0.000 . 37 6 6 PRO HB2 H 2.273 0.000 . 38 6 6 PRO HB3 H 1.408 0.000 . 39 6 6 PRO HG2 H 1.748 0.000 . 40 6 6 PRO HG3 H 1.227 0.000 . 41 6 6 PRO HD2 H 3.244 0.000 . 42 6 6 PRO HD3 H 4.289 0.000 . 43 6 6 PRO CA C 59.239 0.000 . 44 6 6 PRO CB C 30.529 0.000 . 45 6 6 PRO CG C 23.808 0.000 . 46 6 6 PRO CD C 48.890 0.000 . 47 7 7 LEU H H 7.797 0.000 . 48 7 7 LEU HA H 3.256 0.000 . 49 7 7 LEU HB2 H 1.020 0.000 . 50 7 7 LEU HB3 H 1.390 0.000 . 51 7 7 LEU HG H 1.273 0.000 . 52 7 7 LEU HD1 H 0.151 0.000 . 53 7 7 LEU HD2 H 0.570 0.000 . 54 7 7 LEU CA C 54.060 0.000 . 55 7 7 LEU CB C 39.206 0.000 . 56 7 7 LEU CG C 23.471 0.000 . 57 7 7 LEU CD1 C 19.525 0.000 . 58 7 7 LEU CD2 C 22.502 0.000 . 59 7 7 LEU N N 119.270 0.000 . 60 8 8 LEU H H 9.465 0.000 . 61 8 8 LEU HA H 3.822 0.000 . 62 8 8 LEU HB2 H 2.252 0.000 . 63 8 8 LEU HB3 H 1.672 0.000 . 64 8 8 LEU HG H 1.460 0.000 . 65 8 8 LEU HD1 H 0.904 0.000 . 66 8 8 LEU CA C 54.923 0.000 . 67 8 8 LEU CB C 36.602 0.000 . 68 8 8 LEU CG C 25.007 0.000 . 69 8 8 LEU CD1 C 22.475 0.000 . 70 8 8 LEU N N 119.586 0.000 . 71 9 9 HIS H H 8.159 0.000 . 72 9 9 HIS HA H 4.746 0.000 . 73 9 9 HIS HB2 H 3.302 0.000 . 74 9 9 HIS HB3 H 3.355 0.000 . 75 9 9 HIS HD2 H 7.464 0.000 . 76 9 9 HIS HE1 H 8.681 0.000 . 77 9 9 HIS CA C 52.427 0.000 . 78 9 9 HIS CB C 27.108 0.000 . 79 9 9 HIS CD2 C 117.106 0.000 . 80 9 9 HIS N N 117.507 0.000 . 81 10 10 ASP H H 8.341 0.000 . 82 10 10 ASP HA H 4.883 0.000 . 83 10 10 ASP HB2 H 2.793 0.000 . 84 10 10 ASP HB3 H 2.793 0.000 . 85 10 10 ASP CA C 52.338 0.000 . 86 10 10 ASP CB C 39.470 0.000 . 87 10 10 ASP N N 119.492 0.000 . 88 11 11 CYS H H 8.017 0.000 . 89 11 11 CYS HA H 5.129 0.000 . 90 11 11 CYS HB2 H 3.597 0.000 . 91 11 11 CYS HB3 H 3.102 0.000 . 92 11 11 CYS CA C 52.756 0.000 . 93 11 11 CYS CB C 42.236 0.000 . 94 11 11 CYS N N 121.767 0.000 . 95 12 12 SER H H 8.844 0.000 . 96 12 12 SER HA H 3.759 0.000 . 97 12 12 SER HB2 H 3.814 0.000 . 98 12 12 SER HB3 H 3.748 0.000 . 99 12 12 SER CB C 59.972 0.000 . 100 12 12 SER N N 118.618 0.000 . 101 13 13 HIS H H 8.547 0.000 . 102 13 13 HIS HA H 4.622 0.000 . 103 13 13 HIS HB2 H 3.348 0.000 . 104 13 13 HIS HB3 H 3.100 0.000 . 105 13 13 HIS HD2 H 7.333 0.000 . 106 13 13 HIS CB C 25.453 0.000 . 107 13 13 HIS CD2 C 117.476 0.000 . 108 13 13 HIS N N 117.166 0.000 . 109 14 14 ASP H H 7.224 0.000 . 110 14 14 ASP HA H 4.691 0.000 . 111 14 14 ASP HB2 H 2.687 0.000 . 112 14 14 ASP HB3 H 2.687 0.000 . 113 14 14 ASP CA C 51.192 0.000 . 114 14 14 ASP CB C 36.424 0.000 . 115 14 14 ASP N N 117.382 0.000 . 116 15 15 ARG H H 9.004 0.000 . 117 15 15 ARG HA H 4.717 0.000 . 118 15 15 ARG HB2 H 1.878 0.000 . 119 15 15 ARG HB3 H 1.435 0.000 . 120 15 15 ARG HG2 H 1.671 0.000 . 121 15 15 ARG HG3 H 1.746 0.000 . 122 15 15 ARG HD2 H 3.063 0.000 . 123 15 15 ARG HD3 H 3.217 0.000 . 124 15 15 ARG HE H 6.941 0.000 . 125 15 15 ARG CA C 53.533 0.000 . 126 15 15 ARG CB C 30.392 0.000 . 127 15 15 ARG CG C 24.656 0.000 . 128 15 15 ARG CD C 40.713 0.000 . 129 15 15 ARG N N 124.498 0.000 . 130 16 16 HIS H H 8.528 0.000 . 131 16 16 HIS HA H 5.068 0.000 . 132 16 16 HIS HB2 H 3.602 0.000 . 133 16 16 HIS HB3 H 3.212 0.000 . 134 16 16 HIS HD2 H 7.338 0.000 . 135 16 16 HIS HE1 H 8.603 0.000 . 136 16 16 HIS CA C 52.475 0.000 . 137 16 16 HIS CB C 25.676 0.000 . 138 16 16 HIS CD2 C 117.083 0.000 . 139 16 16 HIS N N 116.269 0.000 . 140 17 17 SER H H 7.503 0.000 . 141 17 17 SER HA H 4.493 0.000 . 142 17 17 SER HB2 H 3.855 0.000 . 143 17 17 SER HB3 H 4.243 0.000 . 144 17 17 SER CA C 56.591 0.000 . 145 17 17 SER CB C 62.736 0.000 . 146 17 17 SER N N 112.719 0.000 . 147 18 18 CYS H H 8.651 0.000 . 148 18 18 CYS HA H 5.074 0.000 . 149 18 18 CYS HB2 H 3.109 0.000 . 150 18 18 CYS HB3 H 2.995 0.000 . 151 18 18 CYS CA C 54.574 0.000 . 152 18 18 CYS CB C 36.825 0.000 . 153 18 18 CYS N N 122.070 0.000 . 154 19 19 CYS H H 8.936 0.000 . 155 19 19 CYS HA H 4.520 0.000 . 156 19 19 CYS HB2 H 3.538 0.000 . 157 19 19 CYS HB3 H 2.541 0.000 . 158 19 19 CYS CA C 52.548 0.000 . 159 19 19 CYS CB C 39.390 0.000 . 160 19 19 CYS N N 118.243 0.000 . 161 20 20 ARG H H 8.136 0.000 . 162 20 20 ARG HA H 4.099 0.000 . 163 20 20 ARG HB2 H 1.681 0.000 . 164 20 20 ARG HB3 H 1.585 0.000 . 165 20 20 ARG HG2 H 1.465 0.000 . 166 20 20 ARG HG3 H 1.393 0.000 . 167 20 20 ARG HD2 H 3.108 0.000 . 168 20 20 ARG HD3 H 3.108 0.000 . 169 20 20 ARG HE H 7.199 0.000 . 170 20 20 ARG CA C 53.005 0.000 . 171 20 20 ARG CB C 29.629 0.000 . 172 20 20 ARG CG C 24.061 0.000 . 173 20 20 ARG CD C 40.873 0.000 . 174 20 20 ARG N N 116.858 0.000 . 175 21 21 GLY H H 7.569 0.000 . 176 21 21 GLY HA2 H 4.260 0.000 . 177 21 21 GLY HA3 H 3.539 0.000 . 178 21 21 GLY CA C 41.796 0.000 . 179 21 21 GLY N N 110.611 0.000 . 180 22 22 ASP H H 8.674 0.000 . 181 22 22 ASP HA H 4.335 0.000 . 182 22 22 ASP HB2 H 2.722 0.000 . 183 22 22 ASP HB3 H 2.722 0.000 . 184 22 22 ASP CA C 53.663 0.000 . 185 22 22 ASP CB C 36.384 0.000 . 186 22 22 ASP N N 121.161 0.000 . 187 23 23 MET H H 8.333 0.000 . 188 23 23 MET HA H 4.218 0.000 . 189 23 23 MET HB2 H 1.609 0.000 . 190 23 23 MET HB3 H 1.415 0.000 . 191 23 23 MET HG2 H 2.031 0.000 . 192 23 23 MET HG3 H 1.925 0.000 . 193 23 23 MET CA C 53.190 0.000 . 194 23 23 MET CB C 30.586 0.000 . 195 23 23 MET CG C 29.436 0.000 . 196 23 23 MET N N 114.811 0.000 . 197 24 24 PHE H H 7.821 0.000 . 198 24 24 PHE HA H 4.827 0.000 . 199 24 24 PHE HB2 H 3.177 0.000 . 200 24 24 PHE HB3 H 2.765 0.000 . 201 24 24 PHE HD1 H 7.263 0.000 . 202 24 24 PHE HD2 H 7.263 0.000 . 203 24 24 PHE HE1 H 7.155 0.000 . 204 24 24 PHE HE2 H 7.155 0.000 . 205 24 24 PHE HZ H 7.025 0.000 . 206 24 24 PHE CA C 58.541 0.000 . 207 24 24 PHE CB C 38.796 0.000 . 208 24 24 PHE CD1 C 129.685 0.000 . 209 24 24 PHE CE1 C 128.411 0.000 . 210 24 24 PHE CZ C 127.091 0.000 . 211 24 24 PHE N N 116.019 0.000 . 212 25 25 LYS H H 9.119 0.000 . 213 25 25 LYS HA H 4.046 0.000 . 214 25 25 LYS HB2 H 1.870 0.000 . 215 25 25 LYS HB3 H 1.723 0.000 . 216 25 25 LYS HG2 H 1.572 0.000 . 217 25 25 LYS HG3 H 1.373 0.000 . 218 25 25 LYS CA C 54.638 0.000 . 219 25 25 LYS CB C 31.077 0.000 . 220 25 25 LYS CG C 22.093 0.000 . 221 25 25 LYS N N 123.768 0.000 . 222 26 26 TYR H H 7.884 0.000 . 223 26 26 TYR HA H 4.999 0.000 . 224 26 26 TYR HB2 H 3.210 0.000 . 225 26 26 TYR HB3 H 2.856 0.000 . 226 26 26 TYR HD1 H 6.829 0.000 . 227 26 26 TYR HD2 H 6.829 0.000 . 228 26 26 TYR HE1 H 6.735 0.000 . 229 26 26 TYR HE2 H 6.735 0.000 . 230 26 26 TYR CA C 53.820 0.000 . 231 26 26 TYR CB C 34.741 0.000 . 232 26 26 TYR CD1 C 129.013 0.000 . 233 26 26 TYR CE1 C 115.570 0.000 . 234 26 26 TYR N N 123.059 0.000 . 235 27 27 VAL H H 9.012 0.000 . 236 27 27 VAL HA H 4.371 0.000 . 237 27 27 VAL HB H 1.991 0.000 . 238 27 27 VAL HG1 H 0.928 0.000 . 239 27 27 VAL HG2 H 0.890 0.000 . 240 27 27 VAL CA C 57.515 0.000 . 241 27 27 VAL CB C 31.945 0.000 . 242 27 27 VAL CG1 C 18.929 0.000 . 243 27 27 VAL CG2 C 17.613 0.000 . 244 27 27 VAL N N 116.468 0.000 . 245 28 28 CYS H H 8.874 0.000 . 246 28 28 CYS HA H 4.754 0.000 . 247 28 28 CYS HB2 H 3.174 0.000 . 248 28 28 CYS HB3 H 3.174 0.000 . 249 28 28 CYS CA C 52.200 0.000 . 250 28 28 CYS CB C 37.787 0.000 . 251 28 28 CYS N N 124.932 0.000 . 252 29 29 ASP H H 8.603 0.000 . 253 29 29 ASP HA H 4.945 0.000 . 254 29 29 ASP HB2 H 2.933 0.000 . 255 29 29 ASP HB3 H 2.538 0.000 . 256 29 29 ASP CA C 50.056 0.000 . 257 29 29 ASP CB C 38.469 0.000 . 258 29 29 ASP N N 131.592 0.000 . 259 30 30 CYS H H 8.480 0.000 . 260 30 30 CYS HA H 5.803 0.000 . 261 30 30 CYS HB2 H 2.770 0.000 . 262 30 30 CYS HB3 H 2.608 0.000 . 263 30 30 CYS CA C 52.389 0.000 . 264 30 30 CYS CB C 43.933 0.000 . 265 30 30 CYS N N 122.694 0.000 . 266 31 31 PHE H H 9.062 0.000 . 267 31 31 PHE HA H 4.787 0.000 . 268 31 31 PHE HB2 H 3.118 0.000 . 269 31 31 PHE HB3 H 3.018 0.000 . 270 31 31 PHE HD1 H 6.999 0.000 . 271 31 31 PHE HD2 H 6.999 0.000 . 272 31 31 PHE HE1 H 7.208 0.000 . 273 31 31 PHE HE2 H 7.208 0.000 . 274 31 31 PHE HZ H 7.168 0.000 . 275 31 31 PHE CB C 38.328 0.000 . 276 31 31 PHE CD2 C 129.801 0.000 . 277 31 31 PHE CE1 C 128.342 0.000 . 278 31 31 PHE CZ C 127.137 0.000 . 279 31 31 PHE N N 121.135 0.000 . 280 32 32 TYR H H 8.614 0.000 . 281 32 32 TYR HA H 4.990 0.000 . 282 32 32 TYR HB2 H 2.970 0.000 . 283 32 32 TYR HB3 H 2.808 0.000 . 284 32 32 TYR HD1 H 7.075 0.000 . 285 32 32 TYR HD2 H 7.075 0.000 . 286 32 32 TYR HE1 H 6.682 0.000 . 287 32 32 TYR HE2 H 6.682 0.000 . 288 32 32 TYR CA C 52.739 0.000 . 289 32 32 TYR CB C 35.482 0.000 . 290 32 32 TYR CD2 C 130.797 0.000 . 291 32 32 TYR CE1 C 115.438 0.000 . 292 32 32 TYR N N 120.021 0.000 . 293 33 33 PRO HA H 4.500 0.000 . 294 33 33 PRO HB2 H 2.368 0.000 . 295 33 33 PRO HB3 H 1.959 0.000 . 296 33 33 PRO HG2 H 1.993 0.000 . 297 33 33 PRO HG3 H 1.864 0.000 . 298 33 33 PRO HD2 H 3.847 0.000 . 299 33 33 PRO HD3 H 3.542 0.000 . 300 33 33 PRO CA C 60.489 0.000 . 301 33 33 PRO CB C 29.653 0.000 . 302 33 33 PRO CG C 24.749 0.000 . 303 33 33 PRO CD C 48.363 0.000 . 304 34 34 GLU H H 8.516 0.000 . 305 34 34 GLU HA H 4.345 0.000 . 306 34 34 GLU HB2 H 2.025 0.000 . 307 34 34 GLU HB3 H 2.181 0.000 . 308 34 34 GLU HG2 H 2.449 0.000 . 309 34 34 GLU CA C 53.697 0.000 . 310 34 34 GLU CB C 26.059 0.000 . 311 34 34 GLU CG C 30.897 0.000 . 312 34 34 GLU N N 119.222 0.000 . 313 35 35 GLY H H 8.209 0.000 . 314 35 35 GLY HA2 H 3.812 0.000 . 315 35 35 GLY HA3 H 4.252 0.000 . 316 35 35 GLY CA C 42.419 0.000 . 317 35 35 GLY N N 109.836 0.000 . 318 36 36 GLU H H 8.190 0.000 . 319 36 36 GLU HA H 4.225 0.000 . 320 36 36 GLU HB2 H 2.090 0.000 . 321 36 36 GLU HB3 H 1.939 0.000 . 322 36 36 GLU HG2 H 2.319 0.000 . 323 36 36 GLU HG3 H 2.375 0.000 . 324 36 36 GLU CA C 53.566 0.000 . 325 36 36 GLU CB C 26.170 0.000 . 326 36 36 GLU CG C 30.546 0.000 . 327 36 36 GLU N N 119.666 0.000 . 328 37 37 ASP H H 8.305 0.000 . 329 37 37 ASP HA H 4.530 0.000 . 330 37 37 ASP HB2 H 2.739 0.000 . 331 37 37 ASP HB3 H 2.739 0.000 . 332 37 37 ASP CA C 50.834 0.000 . 333 37 37 ASP CB C 36.123 0.000 . 334 37 37 ASP N N 117.788 0.000 . 335 38 38 LYS H H 7.950 0.000 . 336 38 38 LYS HA H 4.466 0.000 . 337 38 38 LYS HB2 H 1.945 0.000 . 338 38 38 LYS HB3 H 1.783 0.000 . 339 38 38 LYS HG2 H 1.437 0.000 . 340 38 38 LYS HG3 H 1.332 0.000 . 341 38 38 LYS HD2 H 1.666 0.000 . 342 38 38 LYS HD3 H 1.633 0.000 . 343 38 38 LYS HE2 H 2.986 0.000 . 344 38 38 LYS HE3 H 2.986 0.000 . 345 38 38 LYS CA C 53.348 0.000 . 346 38 38 LYS CB C 30.614 0.000 . 347 38 38 LYS CG C 22.081 0.000 . 348 38 38 LYS N N 119.545 0.000 . 349 39 39 THR H H 7.888 0.000 . 350 39 39 THR HA H 4.323 0.000 . 351 39 39 THR HB H 4.025 0.000 . 352 39 39 THR HG2 H 1.177 0.000 . 353 39 39 THR CA C 59.508 0.000 . 354 39 39 THR CB C 67.653 0.000 . 355 39 39 THR CG2 C 18.962 0.000 . 356 39 39 THR N N 115.195 0.000 . 357 40 40 GLU H H 8.345 0.000 . 358 40 40 GLU HA H 3.966 0.000 . 359 40 40 GLU HB2 H 1.634 0.000 . 360 40 40 GLU HB3 H 1.550 0.000 . 361 40 40 GLU HG2 H 1.983 0.000 . 362 40 40 GLU HG3 H 1.983 0.000 . 363 40 40 GLU CA C 53.029 0.000 . 364 40 40 GLU CB C 26.467 0.000 . 365 40 40 GLU CG C 30.803 0.000 . 366 40 40 GLU N N 124.664 0.000 . 367 41 41 VAL H H 8.377 0.000 . 368 41 41 VAL HA H 4.101 0.000 . 369 41 41 VAL HB H 1.348 0.000 . 370 41 41 VAL HG1 H 0.759 0.000 . 371 41 41 VAL HG2 H 0.635 0.000 . 372 41 41 VAL CA C 58.395 0.000 . 373 41 41 VAL CB C 30.895 0.000 . 374 41 41 VAL CG1 C 18.569 0.000 . 375 41 41 VAL CG2 C 17.860 0.000 . 376 41 41 VAL N N 124.551 0.000 . 377 42 42 CYS H H 8.712 0.000 . 378 42 42 CYS HA H 5.755 0.000 . 379 42 42 CYS HB2 H 2.826 0.000 . 380 42 42 CYS HB3 H 2.689 0.000 . 381 42 42 CYS CA C 51.844 0.000 . 382 42 42 CYS CB C 46.480 0.000 . 383 42 42 CYS N N 122.732 0.000 . 384 43 43 SER H H 8.828 0.000 . 385 43 43 SER HA H 5.220 0.000 . 386 43 43 SER HB2 H 3.669 0.000 . 387 43 43 SER HB3 H 3.398 0.000 . 388 43 43 SER CA C 54.110 0.000 . 389 43 43 SER CB C 64.091 0.000 . 390 43 43 SER N N 117.527 0.000 . 391 44 44 CYS H H 7.936 0.000 . 392 44 44 CYS HA H 5.213 0.000 . 393 44 44 CYS HB2 H 3.109 0.000 . 394 44 44 CYS HB3 H 2.612 0.000 . 395 44 44 CYS CA C 53.028 0.000 . 396 44 44 CYS CB C 36.825 0.000 . 397 44 44 CYS N N 120.721 0.000 . 398 45 45 GLN H H 9.892 0.000 . 399 45 45 GLN HA H 4.644 0.000 . 400 45 45 GLN HB2 H 1.682 0.000 . 401 45 45 GLN HB3 H 2.224 0.000 . 402 45 45 GLN HG2 H 2.503 0.000 . 403 45 45 GLN HG3 H 2.435 0.000 . 404 45 45 GLN HE21 H 7.396 0.000 . 405 45 45 GLN HE22 H 6.369 0.000 . 406 45 45 GLN CB C 26.433 0.000 . 407 45 45 GLN CG C 30.377 0.000 . 408 45 45 GLN N N 124.614 0.000 . 409 45 45 GLN NE2 N 111.531 0.000 . 410 46 46 GLN H H 8.849 0.000 . 411 46 46 GLN HA H 5.026 0.000 . 412 46 46 GLN HB2 H 1.835 0.000 . 413 46 46 GLN HB3 H 2.075 0.000 . 414 46 46 GLN HG2 H 2.360 0.000 . 415 46 46 GLN HG3 H 2.360 0.000 . 416 46 46 GLN HE21 H 7.522 0.000 . 417 46 46 GLN HE22 H 6.957 0.000 . 418 46 46 GLN CB C 25.665 0.000 . 419 46 46 GLN CG C 31.009 0.000 . 420 46 46 GLN N N 120.933 0.000 . 421 46 46 GLN NE2 N 110.746 0.000 . 422 47 47 PRO HA H 4.520 0.000 . 423 47 47 PRO HB2 H 2.370 0.000 . 424 47 47 PRO HB3 H 1.932 0.000 . 425 47 47 PRO HG2 H 1.915 0.000 . 426 47 47 PRO HG3 H 1.627 0.000 . 427 47 47 PRO HD2 H 3.976 0.000 . 428 47 47 PRO HD3 H 3.743 0.000 . 429 47 47 PRO CA C 60.407 0.000 . 430 47 47 PRO CB C 29.749 0.000 . 431 47 47 PRO CG C 24.722 0.000 . 432 47 47 PRO CD C 48.143 0.000 . 433 48 48 LYS H H 8.931 0.000 . 434 48 48 LYS HA H 4.053 0.000 . 435 48 48 LYS HB2 H 1.940 0.000 . 436 48 48 LYS HB3 H 1.877 0.000 . 437 48 48 LYS HG2 H 1.440 0.000 . 438 48 48 LYS HG3 H 1.390 0.000 . 439 48 48 LYS HD2 H 1.568 0.000 . 440 48 48 LYS HD3 H 1.568 0.000 . 441 48 48 LYS HE2 H 2.961 0.000 . 442 48 48 LYS HE3 H 2.961 0.000 . 443 48 48 LYS CA C 56.584 0.000 . 444 48 48 LYS CB C 30.564 0.000 . 445 48 48 LYS N N 124.003 0.000 . 446 49 49 SER H H 8.702 0.000 . 447 49 49 SER HA H 3.995 0.000 . 448 49 49 SER HB2 H 3.914 0.000 . 449 49 49 SER HB3 H 3.725 0.000 . 450 49 49 SER CA C 55.458 0.000 . 451 49 49 SER CB C 61.270 0.000 . 452 49 49 SER N N 113.527 0.000 . 453 50 50 HIS H H 7.664 0.000 . 454 50 50 HIS HA H 4.327 0.000 . 455 50 50 HIS HB2 H 3.255 0.000 . 456 50 50 HIS HB3 H 3.196 0.000 . 457 50 50 HIS HD2 H 7.181 0.000 . 458 50 50 HIS HE1 H 8.582 0.000 . 459 50 50 HIS CB C 26.455 0.000 . 460 50 50 HIS CD2 C 117.476 0.000 . 461 50 50 HIS N N 119.669 0.000 . 462 51 51 LYS H H 7.825 0.000 . 463 51 51 LYS HA H 4.093 0.000 . 464 51 51 LYS HB2 H 1.954 0.000 . 465 51 51 LYS HB3 H 1.954 0.000 . 466 51 51 LYS HG2 H 1.417 0.000 . 467 51 51 LYS HG3 H 1.336 0.000 . 468 51 51 LYS HD2 H 1.535 0.000 . 469 51 51 LYS HD3 H 1.535 0.000 . 470 51 51 LYS HE2 H 3.088 0.000 . 471 51 51 LYS HE3 H 2.771 0.000 . 472 51 51 LYS CA C 56.752 0.000 . 473 51 51 LYS CB C 30.381 0.000 . 474 51 51 LYS CG C 22.084 0.000 . 475 51 51 LYS CD C 26.450 0.000 . 476 51 51 LYS N N 120.030 0.000 . 477 52 52 ILE H H 8.223 0.000 . 478 52 52 ILE HA H 3.721 0.000 . 479 52 52 ILE HB H 1.942 0.000 . 480 52 52 ILE HG12 H 1.710 0.000 . 481 52 52 ILE HG13 H 1.204 0.000 . 482 52 52 ILE HG2 H 0.919 0.000 . 483 52 52 ILE HD1 H 0.859 0.000 . 484 52 52 ILE CA C 61.825 0.000 . 485 52 52 ILE CB C 35.006 0.000 . 486 52 52 ILE CG1 C 24.601 0.000 . 487 52 52 ILE CG2 C 15.066 0.000 . 488 52 52 ILE CD1 C 10.509 0.000 . 489 52 52 ILE N N 118.914 0.000 . 490 53 53 ALA H H 8.066 0.000 . 491 53 53 ALA HA H 3.956 0.000 . 492 53 53 ALA HB H 1.525 0.000 . 493 53 53 ALA CA C 53.143 0.000 . 494 53 53 ALA CB C 16.746 0.000 . 495 53 53 ALA N N 120.985 0.000 . 496 54 54 GLU H H 8.160 0.000 . 497 54 54 GLU HA H 3.933 0.000 . 498 54 54 GLU HB2 H 2.162 0.000 . 499 54 54 GLU HB3 H 2.162 0.000 . 500 54 54 GLU HG2 H 2.602 0.000 . 501 54 54 GLU HG3 H 2.350 0.000 . 502 54 54 GLU CB C 26.848 0.000 . 503 54 54 GLU CG C 32.744 0.000 . 504 54 54 GLU N N 115.137 0.000 . 505 55 55 LYS H H 7.732 0.000 . 506 55 55 LYS HA H 4.156 0.000 . 507 55 55 LYS HB2 H 2.092 0.000 . 508 55 55 LYS HB3 H 1.935 0.000 . 509 55 55 LYS HG2 H 1.568 0.000 . 510 55 55 LYS HG3 H 1.550 0.000 . 511 55 55 LYS HD2 H 1.635 0.000 . 512 55 55 LYS HD3 H 1.713 0.000 . 513 55 55 LYS HE2 H 2.967 0.000 . 514 55 55 LYS HE3 H 2.967 0.000 . 515 55 55 LYS CA C 56.427 0.000 . 516 55 55 LYS N N 118.610 0.000 . 517 56 56 ILE H H 8.022 0.000 . 518 56 56 ILE HA H 3.627 0.000 . 519 56 56 ILE HB H 2.023 0.000 . 520 56 56 ILE HG12 H 1.057 0.000 . 521 56 56 ILE HG13 H 1.893 0.000 . 522 56 56 ILE HG2 H 0.879 0.000 . 523 56 56 ILE HD1 H 0.838 0.000 . 524 56 56 ILE CA C 62.898 0.000 . 525 56 56 ILE CB C 35.143 0.000 . 526 56 56 ILE CG2 C 14.682 0.000 . 527 56 56 ILE CD1 C 11.220 0.000 . 528 56 56 ILE N N 119.173 0.000 . 529 57 57 ILE H H 8.370 0.000 . 530 57 57 ILE HA H 3.588 0.000 . 531 57 57 ILE HB H 1.952 0.000 . 532 57 57 ILE HG12 H 1.104 0.000 . 533 57 57 ILE HG13 H 1.786 0.000 . 534 57 57 ILE HG2 H 0.955 0.000 . 535 57 57 ILE HD1 H 0.860 0.000 . 536 57 57 ILE CA C 62.898 0.000 . 537 57 57 ILE CB C 35.037 0.000 . 538 57 57 ILE CG2 C 14.961 0.000 . 539 57 57 ILE CD1 C 10.712 0.000 . 540 57 57 ILE N N 120.239 0.000 . 541 58 58 ASP H H 8.458 0.000 . 542 58 58 ASP HA H 4.412 0.000 . 543 58 58 ASP HB2 H 2.836 0.000 . 544 58 58 ASP HB3 H 2.960 0.000 . 545 58 58 ASP CA C 54.174 0.000 . 546 58 58 ASP CB C 36.195 0.000 . 547 58 58 ASP N N 118.234 0.000 . 548 59 59 LYS H H 7.928 0.000 . 549 59 59 LYS HA H 4.250 0.000 . 550 59 59 LYS HB2 H 2.023 0.000 . 551 59 59 LYS HB3 H 1.953 0.000 . 552 59 59 LYS HG2 H 1.528 0.000 . 553 59 59 LYS HG3 H 1.553 0.000 . 554 59 59 LYS HD2 H 1.734 0.000 . 555 59 59 LYS HD3 H 1.734 0.000 . 556 59 59 LYS HE2 H 2.979 0.000 . 557 59 59 LYS HE3 H 2.979 0.000 . 558 59 59 LYS CA C 54.931 0.000 . 559 59 59 LYS CB C 30.061 0.000 . 560 59 59 LYS N N 119.380 0.000 . 561 60 60 ALA H H 8.699 0.000 . 562 60 60 ALA HA H 3.985 0.000 . 563 60 60 ALA HB H 1.520 0.000 . 564 60 60 ALA CA C 52.813 0.000 . 565 60 60 ALA CB C 15.797 0.000 . 566 60 60 ALA N N 123.604 0.000 . 567 61 61 LYS H H 8.361 0.000 . 568 61 61 LYS HA H 4.018 0.000 . 569 61 61 LYS HB2 H 2.018 0.000 . 570 61 61 LYS HB3 H 1.952 0.000 . 571 61 61 LYS HG2 H 1.329 0.000 . 572 61 61 LYS HG3 H 1.329 0.000 . 573 61 61 LYS HD2 H 1.719 0.000 . 574 61 61 LYS HD3 H 1.719 0.000 . 575 61 61 LYS HE2 H 2.958 0.000 . 576 61 61 LYS HE3 H 2.958 0.000 . 577 61 61 LYS CA C 56.785 0.000 . 578 61 61 LYS CB C 30.507 0.000 . 579 61 61 LYS N N 115.317 0.000 . 580 62 62 THR H H 7.510 0.000 . 581 62 62 THR HA H 4.368 0.000 . 582 62 62 THR HB H 4.395 0.000 . 583 62 62 THR HG2 H 1.328 0.000 . 584 62 62 THR CA C 60.427 0.000 . 585 62 62 THR CB C 67.179 0.000 . 586 62 62 THR CG2 C 19.169 0.000 . 587 62 62 THR N N 107.298 0.000 . 588 63 63 THR H H 7.651 0.000 . 589 63 63 THR HA H 4.328 0.000 . 590 63 63 THR HB H 4.018 0.000 . 591 63 63 THR HG2 H 1.241 0.000 . 592 63 63 THR CA C 61.695 0.000 . 593 63 63 THR CB C 67.641 0.000 . 594 63 63 THR CG2 C 19.187 0.000 . 595 63 63 THR N N 115.701 0.000 . 596 64 64 LEU H H 7.746 0.000 . 597 64 64 LEU HA H 4.375 0.000 . 598 64 64 LEU HB2 H 1.619 0.000 . 599 64 64 LEU HB3 H 1.823 0.000 . 600 64 64 LEU HG H 1.260 0.000 . 601 64 64 LEU HD1 H 0.900 0.000 . 602 64 64 LEU HD2 H 0.926 0.000 . 603 64 64 LEU CA C 51.373 0.000 . 604 64 64 LEU CB C 39.506 0.000 . 605 64 64 LEU CD1 C 19.575 0.000 . 606 64 64 LEU CD2 C 23.132 0.000 . 607 64 64 LEU N N 120.450 0.000 . stop_ save_