data_34453 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MeuNaTxalpha-1 toxin from Mesobuthus Eupeus ; _BMRB_accession_number 34453 _BMRB_flat_file_name bmr34453.str _Entry_type original _Submission_date 2019-11-20 _Accession_date 2019-11-20 _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 Mineev K. S. . 2 Kuzmenkov A. I. . 3 Khusainov G. A. . 4 Arseniev A. S. . 5 Vassilevski A. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 374 "13C chemical shifts" 156 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-27 original BMRB . stop_ _Original_release_date 2020-07-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of MeuNaTxalpha-1 toxin from Mesobuthus Eupeus ; _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 Mineev K. S. . 2 Kuzmenkov A. I. . 3 Khusainov G. A. . 4 Arseniev A. S. . 5 Vassilevski A. A. . 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 'Sodium channel neurotoxin MeuNaTxalpha-1' _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 7196.148 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; VRDGYIADDKNCAYFCGRNA YCDEECKKKGAESGYCQWAG QYGNACWCYKLPDKVPIKVS GKCN ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ARG 3 ASP 4 GLY 5 TYR 6 ILE 7 ALA 8 ASP 9 ASP 10 LYS 11 ASN 12 CYS 13 ALA 14 TYR 15 PHE 16 CYS 17 GLY 18 ARG 19 ASN 20 ALA 21 TYR 22 CYS 23 ASP 24 GLU 25 GLU 26 CYS 27 LYS 28 LYS 29 LYS 30 GLY 31 ALA 32 GLU 33 SER 34 GLY 35 TYR 36 CYS 37 GLN 38 TRP 39 ALA 40 GLY 41 GLN 42 TYR 43 GLY 44 ASN 45 ALA 46 CYS 47 TRP 48 CYS 49 TYR 50 LYS 51 LEU 52 PRO 53 ASP 54 LYS 55 VAL 56 PRO 57 ILE 58 LYS 59 VAL 60 SER 61 GLY 62 LYS 63 CYS 64 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 $entity_1 'Lesser Asian scorpion' 34648 Eukaryota Metazoa Mesobuthus eupeus 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_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM MeuNaTx1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.98 loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _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_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 . mM pH 7 0.1 pH pressure 1 . atm temperature 303 . 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 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl 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 1H-1H NOESY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 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 VAL HA H 4.239 0.000 1 2 1 1 VAL HB H 1.735 0.000 1 3 1 1 VAL HG1 H 0.927 0.000 2 4 1 1 VAL HG2 H 0.846 0.000 2 5 1 1 VAL CB C 32.900 0.000 1 6 1 1 VAL CG1 C 21.077 0.000 1 7 1 1 VAL CG2 C 17.254 0.000 1 8 2 2 ARG H H 8.907 0.000 1 9 2 2 ARG HA H 4.759 0.000 1 10 2 2 ARG HB2 H 1.915 0.000 2 11 2 2 ARG HB3 H 1.833 0.000 2 12 2 2 ARG HG2 H 1.463 0.000 2 13 2 2 ARG HG3 H 1.395 0.000 2 14 2 2 ARG HD2 H 3.001 0.000 2 15 2 2 ARG HD3 H 3.093 0.000 2 16 2 2 ARG HE H 8.067 0.000 1 17 2 2 ARG CB C 32.658 0.000 1 18 2 2 ARG CG C 25.079 0.000 1 19 2 2 ARG CD C 41.946 0.000 1 20 2 2 ARG N N 118.648 0.000 1 21 2 2 ARG NE N 119.032 0.000 1 22 3 3 ASP H H 8.182 0.000 1 23 3 3 ASP HA H 5.155 0.000 1 24 3 3 ASP HB2 H 2.641 0.000 2 25 3 3 ASP HB3 H 2.757 0.000 2 26 3 3 ASP CA C 51.269 0.000 1 27 3 3 ASP CB C 42.714 0.000 1 28 3 3 ASP N N 120.337 0.000 1 29 4 4 GLY H H 7.284 0.000 1 30 4 4 GLY HA2 H 1.731 0.000 2 31 4 4 GLY HA3 H 3.433 0.000 2 32 4 4 GLY CA C 44.229 0.000 1 33 4 4 GLY N N 105.847 0.000 1 34 5 5 TYR H H 8.140 0.000 1 35 5 5 TYR HA H 5.183 0.000 1 36 5 5 TYR HB2 H 2.916 0.000 2 37 5 5 TYR HB3 H 3.036 0.000 2 38 5 5 TYR HD1 H 7.476 0.000 1 39 5 5 TYR HD2 H 7.476 0.000 1 40 5 5 TYR HE1 H 7.070 0.000 1 41 5 5 TYR HE2 H 7.070 0.000 1 42 5 5 TYR CA C 56.816 0.000 1 43 5 5 TYR CB C 37.311 0.000 1 44 5 5 TYR CD1 C 134.009 0.000 1 45 5 5 TYR CE1 C 118.308 0.000 1 46 5 5 TYR N N 118.112 0.000 1 47 6 6 ILE H H 6.455 0.000 1 48 6 6 ILE HA H 4.055 0.000 1 49 6 6 ILE HB H 1.652 0.000 1 50 6 6 ILE HG12 H 0.855 0.000 2 51 6 6 ILE HG13 H 1.379 0.000 2 52 6 6 ILE HG2 H 0.571 0.000 1 53 6 6 ILE HD1 H 0.192 0.000 1 54 6 6 ILE CB C 38.636 0.000 1 55 6 6 ILE CG1 C 26.192 0.000 1 56 6 6 ILE CG2 C 18.212 0.000 1 57 6 6 ILE CD1 C 12.918 0.000 1 58 6 6 ILE N N 119.141 0.000 1 59 7 7 ALA H H 7.677 0.000 1 60 7 7 ALA HA H 5.161 0.000 1 61 7 7 ALA HB H 0.981 0.000 1 62 7 7 ALA CA C 49.108 0.000 1 63 7 7 ALA CB C 21.975 0.000 1 64 7 7 ALA N N 123.523 0.000 1 65 8 8 ASP H H 8.452 0.000 1 66 8 8 ASP HA H 4.803 0.000 1 67 8 8 ASP HB2 H 3.163 0.000 2 68 8 8 ASP HB3 H 2.372 0.000 2 69 8 8 ASP CB C 40.672 0.000 1 70 8 8 ASP N N 120.074 0.000 1 71 9 9 ASP H H 8.289 0.000 1 72 9 9 ASP HA H 4.418 0.000 1 73 9 9 ASP HB2 H 2.754 0.000 2 74 9 9 ASP HB3 H 2.754 0.000 2 75 9 9 ASP CB C 39.659 0.000 1 76 9 9 ASP N N 115.522 0.000 1 77 10 10 LYS H H 8.306 0.000 1 78 10 10 LYS HA H 4.501 0.000 1 79 10 10 LYS HB2 H 1.868 0.000 2 80 10 10 LYS HB3 H 1.990 0.000 2 81 10 10 LYS HG2 H 1.390 0.000 2 82 10 10 LYS HG3 H 1.319 0.000 2 83 10 10 LYS HD2 H 1.639 0.000 2 84 10 10 LYS HD3 H 1.639 0.000 2 85 10 10 LYS HE2 H 2.978 0.000 2 86 10 10 LYS HE3 H 2.978 0.000 2 87 10 10 LYS CB C 32.142 0.000 1 88 10 10 LYS CG C 24.345 0.000 1 89 10 10 LYS CD C 28.486 0.000 1 90 10 10 LYS CE C 41.908 0.000 1 91 10 10 LYS N N 120.445 0.000 1 92 11 11 ASN H H 8.150 0.000 1 93 11 11 ASN HA H 4.179 0.000 1 94 11 11 ASN HB2 H 2.491 0.000 2 95 11 11 ASN HB3 H 3.584 0.000 2 96 11 11 ASN HD21 H 7.330 0.000 2 97 11 11 ASN HD22 H 6.883 0.000 2 98 11 11 ASN CB C 37.877 0.000 1 99 11 11 ASN N N 114.096 0.000 1 100 11 11 ASN ND2 N 111.310 0.000 1 101 12 12 CYS H H 8.655 0.000 1 102 12 12 CYS HA H 4.776 0.000 1 103 12 12 CYS HB2 H 3.475 0.000 2 104 12 12 CYS HB3 H 3.080 0.000 2 105 12 12 CYS CB C 43.821 0.000 1 106 12 12 CYS N N 118.740 0.000 1 107 13 13 ALA H H 7.951 0.000 1 108 13 13 ALA HA H 4.567 0.000 1 109 13 13 ALA HB H 1.032 0.000 1 110 13 13 ALA CA C 50.936 0.000 1 111 13 13 ALA CB C 17.880 0.000 1 112 13 13 ALA N N 123.771 0.000 1 113 14 14 TYR H H 8.958 0.000 1 114 14 14 TYR HA H 4.480 0.000 1 115 14 14 TYR HB2 H 3.023 0.000 2 116 14 14 TYR HB3 H 2.826 0.000 2 117 14 14 TYR HD1 H 7.057 0.000 1 118 14 14 TYR HD2 H 7.057 0.000 1 119 14 14 TYR HE1 H 6.583 0.000 1 120 14 14 TYR HE2 H 6.583 0.000 1 121 14 14 TYR CB C 37.204 0.000 1 122 14 14 TYR CD1 C 131.901 0.000 1 123 14 14 TYR CE1 C 117.703 0.000 1 124 14 14 TYR N N 122.572 0.000 1 125 15 15 PHE H H 7.718 0.000 1 126 15 15 PHE HA H 5.087 0.000 1 127 15 15 PHE HB2 H 3.052 0.000 2 128 15 15 PHE HB3 H 3.107 0.000 2 129 15 15 PHE HD1 H 7.326 0.000 1 130 15 15 PHE HD2 H 7.326 0.000 1 131 15 15 PHE HE1 H 7.366 0.000 1 132 15 15 PHE HE2 H 7.366 0.000 1 133 15 15 PHE HZ H 7.283 0.000 1 134 15 15 PHE CA C 57.967 0.000 1 135 15 15 PHE CB C 38.562 0.000 1 136 15 15 PHE CD1 C 131.381 0.000 1 137 15 15 PHE CE1 C 131.078 0.000 1 138 15 15 PHE CZ C 129.519 0.000 1 139 15 15 PHE N N 124.237 0.000 1 140 16 16 CYS H H 7.484 0.000 1 141 16 16 CYS HA H 4.810 0.000 1 142 16 16 CYS HB2 H 3.246 0.000 2 143 16 16 CYS HB3 H 3.119 0.000 2 144 16 16 CYS CB C 47.904 0.000 1 145 16 16 CYS N N 116.970 0.000 1 146 17 17 GLY H H 8.755 0.000 1 147 17 17 GLY HA2 H 4.428 0.000 2 148 17 17 GLY HA3 H 3.731 0.000 2 149 17 17 GLY CA C 44.452 0.000 1 150 18 18 ARG H H 7.477 0.000 1 151 18 18 ARG HA H 4.989 0.000 1 152 18 18 ARG HB2 H 2.155 0.000 2 153 18 18 ARG HB3 H 1.995 0.000 2 154 18 18 ARG HG2 H 1.840 0.000 2 155 18 18 ARG HG3 H 1.741 0.000 2 156 18 18 ARG HD2 H 3.372 0.000 2 157 18 18 ARG HD3 H 3.372 0.000 2 158 18 18 ARG HE H 7.335 0.000 1 159 18 18 ARG CA C 54.430 0.000 1 160 18 18 ARG CB C 33.313 0.000 1 161 18 18 ARG CG C 27.277 0.000 1 162 18 18 ARG CD C 43.109 0.000 1 163 18 18 ARG N N 117.532 0.000 1 164 19 19 ASN H H 9.454 0.000 1 165 19 19 ASN HA H 4.525 0.000 1 166 19 19 ASN HB2 H 3.355 0.000 2 167 19 19 ASN HB3 H 3.054 0.000 2 168 19 19 ASN HD21 H 7.931 0.000 2 169 19 19 ASN HD22 H 7.244 0.000 2 170 19 19 ASN CB C 37.822 0.000 1 171 19 19 ASN ND2 N 112.970 0.000 1 172 20 20 ALA H H 9.145 0.000 1 173 20 20 ALA HA H 4.289 0.000 1 174 20 20 ALA HB H 1.577 0.000 1 175 20 20 ALA CB C 18.134 0.000 1 176 20 20 ALA N N 121.748 0.000 1 177 21 21 TYR H H 6.670 0.000 1 178 21 21 TYR HA H 4.503 0.000 1 179 21 21 TYR HB2 H 3.412 0.000 2 180 21 21 TYR HB3 H 3.129 0.000 2 181 21 21 TYR HD1 H 7.201 0.000 1 182 21 21 TYR HD2 H 7.201 0.000 1 183 21 21 TYR HE1 H 6.910 0.000 1 184 21 21 TYR HE2 H 6.910 0.000 1 185 21 21 TYR CB C 38.680 0.000 1 186 21 21 TYR CD1 C 133.122 0.000 1 187 21 21 TYR CE1 C 118.687 0.000 1 188 21 21 TYR N N 116.238 0.000 1 189 22 22 CYS H H 6.878 0.000 1 190 22 22 CYS HA H 4.185 0.000 1 191 22 22 CYS HB2 H 2.489 0.000 2 192 22 22 CYS HB3 H 2.664 0.000 2 193 22 22 CYS CA C 58.667 0.000 1 194 22 22 CYS CB C 33.226 0.000 1 195 22 22 CYS N N 115.972 0.000 1 196 23 23 ASP H H 8.633 0.000 1 197 23 23 ASP HA H 4.096 0.000 1 198 23 23 ASP HB2 H 2.918 0.000 2 199 23 23 ASP HB3 H 2.733 0.000 2 200 23 23 ASP CB C 41.784 0.000 1 201 23 23 ASP N N 123.416 0.000 1 202 24 24 GLU H H 7.727 0.000 1 203 24 24 GLU HA H 3.945 0.000 1 204 24 24 GLU HB2 H 2.240 0.000 2 205 24 24 GLU HB3 H 2.074 0.000 2 206 24 24 GLU HG2 H 2.429 0.000 2 207 24 24 GLU HG3 H 2.243 0.000 2 208 24 24 GLU CA C 58.728 0.000 1 209 24 24 GLU CB C 29.158 0.000 1 210 24 24 GLU CG C 35.913 0.000 1 211 24 24 GLU N N 116.309 0.000 1 212 25 25 GLU H H 8.280 0.000 1 213 25 25 GLU HA H 3.806 0.000 1 214 25 25 GLU HB2 H 1.431 0.000 2 215 25 25 GLU HB3 H 1.694 0.000 2 216 25 25 GLU HG2 H 1.669 0.000 2 217 25 25 GLU HG3 H 1.824 0.000 2 218 25 25 GLU CA C 58.740 0.000 1 219 25 25 GLU CB C 28.400 0.000 1 220 25 25 GLU CG C 35.285 0.000 1 221 25 25 GLU N N 118.589 0.000 1 222 26 26 CYS H H 8.735 0.000 1 223 26 26 CYS HA H 4.028 0.000 1 224 26 26 CYS HB2 H 2.790 0.000 2 225 26 26 CYS HB3 H 2.540 0.000 2 226 26 26 CYS CA C 57.763 0.000 1 227 26 26 CYS CB C 35.620 0.000 1 228 26 26 CYS N N 116.504 0.000 1 229 27 27 LYS H H 8.242 0.000 1 230 27 27 LYS HA H 4.234 0.000 1 231 27 27 LYS HB2 H 1.815 0.000 2 232 27 27 LYS HB3 H 1.815 0.000 2 233 27 27 LYS HG2 H 1.557 0.000 2 234 27 27 LYS HG3 H 1.427 0.000 2 235 27 27 LYS HD2 H 1.686 0.000 2 236 27 27 LYS HD3 H 1.686 0.000 2 237 27 27 LYS HE2 H 3.106 0.000 2 238 27 27 LYS HE3 H 3.046 0.000 2 239 27 27 LYS CB C 32.333 0.000 1 240 27 27 LYS CG C 25.135 0.000 1 241 27 27 LYS CD C 29.358 0.000 1 242 27 27 LYS CE C 41.967 0.000 1 243 27 27 LYS N N 122.125 0.000 1 244 28 28 LYS H H 8.195 0.000 1 245 28 28 LYS HA H 4.056 0.000 1 246 28 28 LYS HB2 H 1.962 0.000 2 247 28 28 LYS HB3 H 1.916 0.000 2 248 28 28 LYS HG2 H 1.693 0.000 2 249 28 28 LYS HG3 H 1.505 0.000 2 250 28 28 LYS HD2 H 1.516 0.000 2 251 28 28 LYS HD3 H 1.516 0.000 2 252 28 28 LYS HE2 H 2.903 0.000 2 253 28 28 LYS HE3 H 2.903 0.000 2 254 28 28 LYS CB C 31.881 0.000 1 255 28 28 LYS CG C 25.576 0.000 1 256 28 28 LYS CD C 28.395 0.000 1 257 28 28 LYS CE C 41.711 0.000 1 258 28 28 LYS N N 123.404 0.000 1 259 29 29 LYS H H 7.063 0.000 1 260 29 29 LYS HA H 4.331 0.000 1 261 29 29 LYS HB2 H 1.774 0.000 2 262 29 29 LYS HB3 H 2.133 0.000 2 263 29 29 LYS HG3 H 1.452 0.000 2 264 29 29 LYS HD2 H 1.535 0.000 2 265 29 29 LYS HD3 H 1.666 0.000 2 266 29 29 LYS HE2 H 3.008 0.000 2 267 29 29 LYS HE3 H 3.008 0.000 2 268 29 29 LYS CB C 32.289 0.000 1 269 29 29 LYS CG C 24.976 0.000 1 270 29 29 LYS CD C 28.364 0.000 1 271 29 29 LYS CE C 41.738 0.000 1 272 29 29 LYS N N 116.470 0.000 1 273 30 30 GLY H H 7.810 0.000 1 274 30 30 GLY HA2 H 3.721 0.000 2 275 30 30 GLY HA3 H 4.232 0.000 2 276 30 30 GLY CA C 44.683 0.000 1 277 30 30 GLY N N 105.411 0.000 1 278 31 31 ALA H H 7.839 0.000 1 279 31 31 ALA HA H 4.658 0.000 1 280 31 31 ALA HB H 1.284 0.000 1 281 31 31 ALA CB C 19.704 0.000 1 282 31 31 ALA N N 121.105 0.000 1 283 32 32 GLU H H 8.046 0.000 1 284 32 32 GLU HA H 4.169 0.000 1 285 32 32 GLU HB2 H 2.072 0.000 2 286 32 32 GLU HB3 H 1.998 0.000 2 287 32 32 GLU HG2 H 2.210 0.000 2 288 32 32 GLU HG3 H 2.341 0.000 2 289 32 32 GLU CA C 54.068 0.000 1 290 32 32 GLU CB C 31.428 0.000 1 291 32 32 GLU CG C 36.682 0.000 1 292 32 32 GLU N N 118.209 0.000 1 293 33 33 SER H H 7.662 0.000 1 294 33 33 SER HA H 4.710 0.000 1 295 33 33 SER HB2 H 4.175 0.000 2 296 33 33 SER HB3 H 4.175 0.000 2 297 33 33 SER CB C 64.233 0.000 1 298 33 33 SER N N 106.237 0.000 1 299 34 34 GLY H H 8.927 0.000 1 300 34 34 GLY HA2 H 4.752 0.000 2 301 34 34 GLY HA3 H 4.951 0.000 2 302 34 34 GLY CA C 46.980 0.000 1 303 34 34 GLY N N 106.799 0.000 1 304 35 35 TYR H H 9.200 0.000 1 305 35 35 TYR HA H 4.932 0.000 1 306 35 35 TYR HB2 H 3.065 0.000 2 307 35 35 TYR HB3 H 3.186 0.000 2 308 35 35 TYR HD1 H 7.114 0.000 1 309 35 35 TYR HD2 H 7.114 0.000 1 310 35 35 TYR HE1 H 6.730 0.000 1 311 35 35 TYR HE2 H 6.730 0.000 1 312 35 35 TYR CA C 56.399 0.000 1 313 35 35 TYR CB C 39.772 0.000 1 314 35 35 TYR CD1 C 133.011 0.000 1 315 35 35 TYR CE1 C 117.863 0.000 1 316 35 35 TYR N N 115.364 0.000 1 317 36 36 CYS H H 9.355 0.000 1 318 36 36 CYS HA H 5.013 0.000 1 319 36 36 CYS HB2 H 2.924 0.000 2 320 36 36 CYS HB3 H 2.841 0.000 2 321 36 36 CYS CA C 54.550 0.000 1 322 36 36 CYS CB C 37.241 0.000 1 323 36 36 CYS N N 121.827 0.000 1 324 37 37 GLN H H 8.523 0.000 1 325 37 37 GLN HA H 4.620 0.000 1 326 37 37 GLN HB2 H 1.769 0.000 2 327 37 37 GLN HB3 H 2.518 0.000 2 328 37 37 GLN HG2 H 2.289 0.000 2 329 37 37 GLN HG3 H 2.526 0.000 2 330 37 37 GLN HE21 H 6.370 0.000 2 331 37 37 GLN HE22 H 7.404 0.000 2 332 37 37 GLN CB C 30.392 0.000 1 333 37 37 GLN CG C 33.950 0.000 1 334 37 37 GLN N N 130.962 0.000 1 335 37 37 GLN NE2 N 113.425 0.000 1 336 38 38 TRP H H 8.582 0.000 1 337 38 38 TRP HA H 4.522 0.000 1 338 38 38 TRP HB2 H 3.216 0.000 2 339 38 38 TRP HB3 H 3.216 0.000 2 340 38 38 TRP HD1 H 7.317 0.000 1 341 38 38 TRP HE1 H 9.997 0.000 1 342 38 38 TRP HE3 H 7.649 0.000 1 343 38 38 TRP HZ2 H 7.478 0.000 1 344 38 38 TRP HZ3 H 7.202 0.000 1 345 38 38 TRP HH2 H 7.156 0.000 1 346 38 38 TRP CB C 28.813 0.000 1 347 38 38 TRP CD1 C 126.719 0.000 1 348 38 38 TRP CE3 C 120.874 0.000 1 349 38 38 TRP CZ2 C 113.974 0.000 1 350 38 38 TRP CZ3 C 124.057 0.000 1 351 38 38 TRP CH2 C 121.634 0.000 1 352 38 38 TRP N N 128.204 0.000 1 353 38 38 TRP NE1 N 129.067 0.000 1 354 39 39 ALA H H 8.722 0.000 1 355 39 39 ALA HA H 4.175 0.000 1 356 39 39 ALA HB H 1.318 0.000 1 357 39 39 ALA CB C 17.957 0.000 1 358 39 39 ALA N N 126.845 0.000 1 359 41 41 GLN H H 8.417 0.000 1 360 41 41 GLN HA H 3.903 0.000 1 361 41 41 GLN HB2 H 1.807 0.000 2 362 41 41 GLN HB3 H 1.506 0.000 2 363 41 41 GLN HG2 H 1.688 0.000 2 364 41 41 GLN HG3 H 1.688 0.000 2 365 41 41 GLN HE21 H 6.847 0.000 2 366 41 41 GLN HE22 H 7.191 0.000 2 367 41 41 GLN CB C 28.365 0.000 1 368 41 41 GLN CG C 32.513 0.000 1 369 41 41 GLN N N 120.387 0.000 1 370 41 41 GLN NE2 N 111.399 0.000 1 371 42 42 TYR H H 7.927 0.000 1 372 42 42 TYR HA H 4.728 0.000 1 373 42 42 TYR HB2 H 3.130 0.000 2 374 42 42 TYR HB3 H 2.236 0.000 2 375 42 42 TYR HD1 H 6.635 0.000 1 376 42 42 TYR HD2 H 6.635 0.000 1 377 42 42 TYR HE1 H 6.701 0.000 1 378 42 42 TYR HE2 H 6.701 0.000 1 379 42 42 TYR CB C 37.305 0.000 1 380 42 42 TYR CD1 C 132.272 0.000 1 381 42 42 TYR CE1 C 117.863 0.000 1 382 42 42 TYR N N 116.474 0.000 1 383 43 43 GLY H H 7.504 0.000 1 384 43 43 GLY HA2 H 3.532 0.000 2 385 43 43 GLY HA3 H 4.274 0.000 2 386 43 43 GLY CA C 44.185 0.000 1 387 43 43 GLY N N 107.738 0.000 1 388 44 44 ASN H H 8.536 0.000 1 389 44 44 ASN HA H 5.495 0.000 1 390 44 44 ASN HB2 H 2.944 0.000 2 391 44 44 ASN HB3 H 2.525 0.000 2 392 44 44 ASN HD21 H 7.076 0.000 2 393 44 44 ASN HD22 H 6.282 0.000 2 394 44 44 ASN CA C 52.088 0.000 1 395 44 44 ASN CB C 37.549 0.000 1 396 44 44 ASN N N 124.284 0.000 1 397 44 44 ASN ND2 N 111.637 0.000 1 398 45 45 ALA H H 8.637 0.000 1 399 45 45 ALA HA H 5.419 0.000 1 400 45 45 ALA HB H 1.203 0.000 1 401 45 45 ALA CA C 51.008 0.000 1 402 45 45 ALA CB C 22.734 0.000 1 403 45 45 ALA N N 126.820 0.000 1 404 46 46 CYS H H 8.371 0.000 1 405 46 46 CYS HA H 5.318 0.000 1 406 46 46 CYS HB2 H 2.710 0.000 2 407 46 46 CYS HB3 H 2.648 0.000 2 408 46 46 CYS CA C 53.120 0.000 1 409 46 46 CYS CB C 34.100 0.000 1 410 46 46 CYS N N 116.147 0.000 1 411 47 47 TRP H H 9.195 0.000 1 412 47 47 TRP HA H 4.387 0.000 1 413 47 47 TRP HB2 H 2.424 0.000 2 414 47 47 TRP HB3 H 2.473 0.000 2 415 47 47 TRP HD1 H 5.903 0.000 1 416 47 47 TRP HE1 H 8.332 0.000 1 417 47 47 TRP HE3 H 5.631 0.000 1 418 47 47 TRP HZ2 H 7.358 0.000 1 419 47 47 TRP HZ3 H 6.742 0.000 1 420 47 47 TRP HH2 H 7.114 0.000 1 421 47 47 TRP CB C 30.389 0.000 1 422 47 47 TRP CD1 C 126.478 0.000 1 423 47 47 TRP CE3 C 119.779 0.000 1 424 47 47 TRP CZ2 C 113.699 0.000 1 425 47 47 TRP CZ3 C 121.806 0.000 1 426 47 47 TRP CH2 C 123.902 0.000 1 427 47 47 TRP N N 128.407 0.000 1 428 47 47 TRP NE1 N 126.255 0.000 1 429 48 48 CYS H H 8.145 0.000 1 430 48 48 CYS HA H 5.373 0.000 1 431 48 48 CYS HB2 H 2.244 0.000 2 432 48 48 CYS HB3 H 2.844 0.000 2 433 48 48 CYS CA C 50.413 0.000 1 434 48 48 CYS CB C 38.183 0.000 1 435 48 48 CYS N N 121.706 0.000 1 436 49 49 TYR H H 8.492 0.000 1 437 49 49 TYR HA H 4.859 0.000 1 438 49 49 TYR HB2 H 2.827 0.000 2 439 49 49 TYR HB3 H 2.977 0.000 2 440 49 49 TYR HD1 H 7.353 0.000 1 441 49 49 TYR HD2 H 7.353 0.000 1 442 49 49 TYR HE1 H 7.012 0.000 1 443 49 49 TYR HE2 H 7.012 0.000 1 444 49 49 TYR CB C 39.595 0.000 1 445 49 49 TYR CD1 C 133.644 0.000 1 446 49 49 TYR CE1 C 117.825 0.000 1 447 49 49 TYR N N 118.698 0.000 1 448 50 50 LYS H H 9.687 0.000 1 449 50 50 LYS HA H 3.374 0.000 1 450 50 50 LYS HB2 H 1.684 0.000 2 451 50 50 LYS HB3 H 2.054 0.000 2 452 50 50 LYS HG2 H 1.258 0.000 2 453 50 50 LYS HG3 H 1.322 0.000 2 454 50 50 LYS HD2 H 1.662 0.000 2 455 50 50 LYS HD3 H 1.601 0.000 2 456 50 50 LYS HE2 H 2.996 0.000 2 457 50 50 LYS HE3 H 2.996 0.000 2 458 50 50 LYS CA C 57.078 0.000 1 459 50 50 LYS CB C 32.602 0.000 1 460 50 50 LYS CG C 25.116 0.000 1 461 50 50 LYS CD C 26.687 0.000 1 462 50 50 LYS CE C 41.753 0.000 1 463 50 50 LYS N N 120.493 0.000 1 464 51 51 LEU H H 8.814 0.000 1 465 51 51 LEU HA H 4.074 0.000 1 466 51 51 LEU HB2 H 1.553 0.000 2 467 51 51 LEU HB3 H 1.387 0.000 2 468 51 51 LEU HG H 1.315 0.000 1 469 51 51 LEU HD1 H 0.507 0.000 2 470 51 51 LEU HD2 H 0.668 0.000 2 471 51 51 LEU CB C 43.199 0.000 1 472 51 51 LEU CG C 26.011 0.000 1 473 51 51 LEU CD1 C 25.373 0.000 1 474 51 51 LEU CD2 C 25.328 0.000 1 475 51 51 LEU N N 120.887 0.000 1 476 52 52 PRO HA H 4.399 0.000 1 477 52 52 PRO HB2 H 1.838 0.000 2 478 52 52 PRO HB3 H 2.506 0.000 2 479 52 52 PRO HG2 H 2.072 0.000 2 480 52 52 PRO HG3 H 2.285 0.000 2 481 52 52 PRO HD2 H 3.464 0.000 2 482 52 52 PRO HD3 H 3.706 0.000 2 483 52 52 PRO CB C 32.155 0.000 1 484 52 52 PRO CG C 27.791 0.000 1 485 52 52 PRO CD C 50.244 0.000 1 486 53 53 ASP H H 8.533 0.000 1 487 53 53 ASP HA H 4.070 0.000 1 488 53 53 ASP HB2 H 2.585 0.000 2 489 53 53 ASP HB3 H 2.437 0.000 2 490 53 53 ASP CB C 40.320 0.000 1 491 53 53 ASP N N 123.257 0.000 1 492 54 54 LYS H H 7.779 0.000 1 493 54 54 LYS HA H 4.139 0.000 1 494 54 54 LYS HB2 H 1.858 0.000 2 495 54 54 LYS HB3 H 1.858 0.000 2 496 54 54 LYS HG2 H 1.361 0.000 2 497 54 54 LYS HG3 H 1.385 0.000 2 498 54 54 LYS HD2 H 1.678 0.000 2 499 54 54 LYS HD3 H 1.678 0.000 2 500 54 54 LYS HE2 H 2.985 0.000 2 501 54 54 LYS HE3 H 2.985 0.000 2 502 54 54 LYS CB C 31.802 0.000 1 503 54 54 LYS CG C 23.994 0.000 1 504 54 54 LYS CD C 28.860 0.000 1 505 54 54 LYS CE C 41.649 0.000 1 506 54 54 LYS N N 112.608 0.000 1 507 55 55 VAL H H 7.582 0.000 1 508 55 55 VAL HA H 4.237 0.000 1 509 55 55 VAL HB H 1.991 0.000 1 510 55 55 VAL HG1 H 1.103 0.000 2 511 55 55 VAL HG2 H 1.126 0.000 2 512 55 55 VAL CB C 27.051 0.000 1 513 55 55 VAL CG1 C 21.279 0.000 1 514 55 55 VAL CG2 C 22.291 0.000 1 515 55 55 VAL N N 124.023 0.000 1 516 56 56 PRO HA H 4.257 0.000 1 517 56 56 PRO HB2 H 1.912 0.000 2 518 56 56 PRO HB3 H 2.227 0.000 2 519 56 56 PRO HG2 H 2.099 0.000 2 520 56 56 PRO HG3 H 1.884 0.000 2 521 56 56 PRO HD2 H 3.753 0.000 2 522 56 56 PRO HD3 H 4.068 0.000 2 523 56 56 PRO CB C 32.139 0.000 1 524 56 56 PRO CG C 27.272 0.000 1 525 56 56 PRO CD C 51.191 0.000 1 526 57 57 ILE H H 7.376 0.000 1 527 57 57 ILE HA H 4.883 0.000 1 528 57 57 ILE HB H 1.696 0.000 1 529 57 57 ILE HG12 H 1.140 0.000 2 530 57 57 ILE HG13 H 0.838 0.000 2 531 57 57 ILE HG2 H 0.447 0.000 1 532 57 57 ILE HD1 H 0.654 0.000 1 533 57 57 ILE CA C 58.168 0.000 1 534 57 57 ILE CB C 41.266 0.000 1 535 57 57 ILE CG1 C 24.833 0.000 1 536 57 57 ILE CG2 C 17.383 0.000 1 537 57 57 ILE CD1 C 13.393 0.000 1 538 57 57 ILE N N 113.374 0.000 1 539 58 58 LYS H H 8.749 0.000 1 540 58 58 LYS HA H 4.168 0.000 1 541 58 58 LYS HB2 H 1.251 0.000 2 542 58 58 LYS HB3 H 1.742 0.000 2 543 58 58 LYS HG2 H 0.842 0.000 2 544 58 58 LYS HG3 H 0.735 0.000 2 545 58 58 LYS HD2 H 1.405 0.000 2 546 58 58 LYS HD3 H 0.987 0.000 2 547 58 58 LYS HE2 H 2.705 0.000 2 548 58 58 LYS HE3 H 2.639 0.000 2 549 58 58 LYS CB C 32.576 0.000 1 550 58 58 LYS CG C 23.237 0.000 1 551 58 58 LYS CD C 27.643 0.000 1 552 58 58 LYS CE C 41.781 0.000 1 553 58 58 LYS N N 122.860 0.000 1 554 59 59 VAL H H 8.622 0.000 1 555 59 59 VAL HA H 4.568 0.000 1 556 59 59 VAL HB H 2.285 0.000 1 557 59 59 VAL HG1 H 0.972 0.000 2 558 59 59 VAL HG2 H 0.893 0.000 2 559 59 59 VAL CB C 31.737 0.000 1 560 59 59 VAL CG1 C 21.035 0.000 1 561 59 59 VAL CG2 C 18.651 0.000 1 562 59 59 VAL N N 121.274 0.000 1 563 60 60 SER H H 8.191 0.000 1 564 60 60 SER HA H 4.189 0.000 1 565 60 60 SER HB2 H 3.964 0.000 2 566 60 60 SER HB3 H 3.928 0.000 2 567 60 60 SER CA C 54.106 0.000 1 568 60 60 SER CB C 63.500 0.000 1 569 60 60 SER N N 115.902 0.000 1 570 61 61 GLY H H 6.942 0.000 1 571 61 61 GLY HA2 H 3.888 0.000 2 572 61 61 GLY HA3 H 3.861 0.000 2 573 61 61 GLY CA C 45.132 0.000 1 574 61 61 GLY N N 104.732 0.000 1 575 62 62 LYS H H 8.157 0.000 1 576 62 62 LYS HA H 4.262 0.000 1 577 62 62 LYS HB3 H 2.052 0.000 2 578 62 62 LYS HG2 H 1.756 0.000 2 579 62 62 LYS HG3 H 1.671 0.000 2 580 62 62 LYS HD2 H 1.920 0.000 2 581 62 62 LYS HD3 H 1.920 0.000 2 582 63 63 CYS H H 7.309 0.000 1 583 63 63 CYS HA H 4.852 0.000 1 584 63 63 CYS HB2 H 3.036 0.000 2 585 63 63 CYS HB3 H 3.212 0.000 2 586 63 63 CYS CB C 41.542 0.000 1 587 64 64 ASN H H 8.337 0.000 1 588 64 64 ASN HA H 4.380 0.000 1 589 64 64 ASN HB2 H 2.715 0.000 2 590 64 64 ASN HB3 H 2.917 0.000 2 591 64 64 ASN HD21 H 7.371 0.000 2 592 64 64 ASN HD22 H 6.745 0.000 2 593 64 64 ASN CB C 39.670 0.000 1 594 64 64 ASN N N 127.781 0.000 1 595 64 64 ASN ND2 N 112.392 0.000 1 stop_ save_