data_30647 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dg12a ; _BMRB_accession_number 30647 _BMRB_flat_file_name bmr30647.str _Entry_type original _Submission_date 2019-07-25 _Accession_date 2019-07-25 _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 Agwa A. J. . 2 Schroeder C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 "13C chemical shifts" 99 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-17 original BMRB . stop_ _Original_release_date 2019-07-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dg12a ; _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 Agwa A. J. . 2 Schroeder C. . . 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 'Venom polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_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 3922.558 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; SQEQRQCKKIGEHCYVADEC CSKRCLFYAAKCVS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLN 3 GLU 4 GLN 5 ARG 6 GLN 7 CYS 8 LYS 9 LYS 10 ILE 11 GLY 12 GLU 13 HIS 14 CYS 15 TYR 16 VAL 17 ALA 18 ASP 19 GLU 20 CYS 21 CYS 22 SER 23 LYS 24 ARG 25 CYS 26 LEU 27 PHE 28 TYR 29 ALA 30 ALA 31 LYS 32 CYS 33 VAL 34 SER 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 'Dolopus genitalis' 2488630 Eukaryota Metazoa Dolopus genitalis 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL Dg12a, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_ ############################# # 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_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 1 . M pH 4 . pH pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details water 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 water H 1 protons ppm 4.78 internal direct . . . 0.25 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 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H COSY' 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 entity_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 SER HA H 4.207 0.003 . 2 1 1 SER HB2 H 4.021 0.001 . 3 1 1 SER HB3 H 4.021 0.001 . 4 1 1 SER CA C 59.796 0.011 . 5 1 1 SER CB C 63.051 0.003 . 6 2 2 GLN H H 8.824 0.003 . 7 2 2 GLN HA H 4.438 0.001 . 8 2 2 GLN HB2 H 2.126 0.001 . 9 2 2 GLN HB3 H 2.023 0.001 . 10 2 2 GLN HG2 H 2.393 0.001 . 11 2 2 GLN HG3 H 2.393 0.001 . 12 2 2 GLN CA C 56.266 0.000 . 13 2 2 GLN CB C 29.561 0.019 . 14 2 2 GLN CG C 33.775 0.003 . 15 2 2 GLN N N 120.953 0.000 . 16 3 3 GLU H H 8.556 0.001 . 17 3 3 GLU HA H 4.349 0.002 . 18 3 3 GLU HB2 H 2.089 0.002 . 19 3 3 GLU HB3 H 1.998 0.002 . 20 3 3 GLU HG2 H 2.464 0.002 . 21 3 3 GLU HG3 H 2.464 0.002 . 22 3 3 GLU CA C 55.737 0.000 . 23 3 3 GLU CB C 29.062 0.013 . 24 3 3 GLU CG C 33.221 0.000 . 25 3 3 GLU N N 122.491 0.000 . 26 4 4 GLN H H 8.504 0.000 . 27 4 4 GLN HA H 4.359 0.001 . 28 4 4 GLN HB2 H 2.111 0.001 . 29 4 4 GLN HB3 H 2.004 0.001 . 30 4 4 GLN HG2 H 2.359 0.001 . 31 4 4 GLN HG3 H 2.359 0.001 . 32 4 4 GLN CA C 56.348 0.000 . 33 4 4 GLN CB C 29.550 0.002 . 34 4 4 GLN CG C 31.597 0.005 . 35 4 4 GLN N N 122.390 0.000 . 36 5 5 ARG H H 8.443 0.004 . 37 5 5 ARG HA H 4.355 0.002 . 38 5 5 ARG HB2 H 1.869 0.003 . 39 5 5 ARG HB3 H 1.791 0.003 . 40 5 5 ARG HG2 H 1.649 0.004 . 41 5 5 ARG HG3 H 1.649 0.004 . 42 5 5 ARG HD2 H 3.227 0.002 . 43 5 5 ARG HD3 H 3.227 0.002 . 44 5 5 ARG HE H 7.214 0.002 . 45 5 5 ARG CA C 56.063 0.004 . 46 5 5 ARG CB C 30.920 0.011 . 47 5 5 ARG CG C 27.161 0.003 . 48 5 5 ARG CD C 43.399 0.002 . 49 5 5 ARG N N 117.935 0.000 . 50 6 6 GLN H H 8.504 0.001 . 51 6 6 GLN HA H 4.479 0.002 . 52 6 6 GLN HB2 H 2.143 0.006 . 53 6 6 GLN HB3 H 2.014 0.001 . 54 6 6 GLN HG2 H 2.428 0.012 . 55 6 6 GLN HG3 H 2.401 0.009 . 56 6 6 GLN CA C 55.419 0.000 . 57 6 6 GLN CB C 29.557 0.006 . 58 6 6 GLN CG C 33.795 0.013 . 59 6 6 GLN N N 121.964 0.000 . 60 7 7 CYS H H 8.336 0.003 . 61 7 7 CYS HA H 4.779 0.001 . 62 7 7 CYS HB2 H 3.189 0.003 . 63 7 7 CYS HB3 H 3.020 0.001 . 64 7 7 CYS CA C 59.256 0.000 . 65 7 7 CYS CB C 41.806 0.016 . 66 7 7 CYS N N 119.096 0.000 . 67 8 8 LYS H H 9.138 0.002 . 68 8 8 LYS HA H 4.493 0.002 . 69 8 8 LYS HB2 H 1.982 0.001 . 70 8 8 LYS HB3 H 1.844 0.002 . 71 8 8 LYS HG2 H 1.636 0.002 . 72 8 8 LYS HG3 H 1.521 0.002 . 73 8 8 LYS HD2 H 1.736 0.001 . 74 8 8 LYS HD3 H 1.736 0.001 . 75 8 8 LYS HE2 H 3.138 0.003 . 76 8 8 LYS HE3 H 3.138 0.003 . 77 8 8 LYS HZ H 7.630 0.002 . 78 8 8 LYS CA C 56.170 0.005 . 79 8 8 LYS CB C 34.452 0.006 . 80 8 8 LYS CG C 25.318 0.009 . 81 8 8 LYS CD C 29.135 0.001 . 82 8 8 LYS CE C 42.646 0.010 . 83 8 8 LYS N N 119.375 0.000 . 84 9 9 LYS H H 8.671 0.003 . 85 9 9 LYS HA H 4.173 0.002 . 86 9 9 LYS HB2 H 2.029 0.003 . 87 9 9 LYS HB3 H 1.749 0.004 . 88 9 9 LYS HG2 H 1.529 0.002 . 89 9 9 LYS HG3 H 1.529 0.002 . 90 9 9 LYS HD2 H 1.620 0.004 . 91 9 9 LYS HD3 H 1.620 0.004 . 92 9 9 LYS HE2 H 3.068 0.002 . 93 9 9 LYS HE3 H 3.068 0.002 . 94 9 9 LYS HZ H 7.573 0.002 . 95 9 9 LYS CA C 55.707 0.002 . 96 9 9 LYS CB C 33.877 0.044 . 97 9 9 LYS CG C 25.304 0.008 . 98 9 9 LYS CD C 29.195 0.002 . 99 9 9 LYS CE C 42.146 0.001 . 100 9 9 LYS N N 124.318 0.000 . 101 10 10 ILE H H 7.808 0.003 . 102 10 10 ILE HA H 3.382 0.003 . 103 10 10 ILE HB H 1.781 0.003 . 104 10 10 ILE HG12 H 1.588 0.003 . 105 10 10 ILE HG13 H 1.113 0.004 . 106 10 10 ILE HG2 H 0.938 0.006 . 107 10 10 ILE HD1 H 0.828 0.003 . 108 10 10 ILE CA C 62.836 0.002 . 109 10 10 ILE CB C 37.329 0.016 . 110 10 10 ILE CG1 C 27.855 0.015 . 111 10 10 ILE CG2 C 17.254 0.004 . 112 10 10 ILE CD1 C 12.202 0.002 . 113 10 10 ILE N N 119.031 0.000 . 114 11 11 GLY H H 8.957 0.001 . 115 11 11 GLY HA2 H 3.579 0.002 . 116 11 11 GLY HA3 H 4.455 0.002 . 117 11 11 GLY CA C 45.187 0.010 . 118 11 11 GLY N N 114.148 0.000 . 119 12 12 GLU H H 7.821 0.003 . 120 12 12 GLU HA H 4.405 0.001 . 121 12 12 GLU HB2 H 2.254 0.002 . 122 12 12 GLU HB3 H 2.169 0.003 . 123 12 12 GLU HG2 H 2.395 0.001 . 124 12 12 GLU HG3 H 2.309 0.003 . 125 12 12 GLU CA C 56.116 0.000 . 126 12 12 GLU CB C 30.664 0.005 . 127 12 12 GLU CG C 36.623 0.001 . 128 12 12 GLU N N 118.179 0.000 . 129 13 13 HIS H H 8.595 0.002 . 130 13 13 HIS HA H 5.023 0.004 . 131 13 13 HIS HB2 H 3.316 0.003 . 132 13 13 HIS HB3 H 2.997 0.002 . 133 13 13 HIS HD2 H 7.415 0.003 . 134 13 13 HIS HE1 H 7.265 0.002 . 135 13 13 HIS CA C 56.396 0.014 . 136 13 13 HIS CB C 28.843 0.011 . 137 13 13 HIS N N 118.425 0.000 . 138 14 14 CYS H H 7.071 0.001 . 139 14 14 CYS HA H 4.686 0.003 . 140 14 14 CYS HB2 H 2.927 0.003 . 141 14 14 CYS HB3 H 2.927 0.003 . 142 14 14 CYS CA C 53.010 0.000 . 143 14 14 CYS CB C 38.048 0.000 . 144 14 14 CYS N N 117.740 0.000 . 145 15 15 TYR H H 9.282 0.001 . 146 15 15 TYR HA H 4.697 0.006 . 147 15 15 TYR HB2 H 3.197 0.002 . 148 15 15 TYR HB3 H 2.997 0.005 . 149 15 15 TYR HD1 H 7.364 0.003 . 150 15 15 TYR HD2 H 7.364 0.003 . 151 15 15 TYR HE1 H 6.932 0.001 . 152 15 15 TYR HE2 H 6.932 0.001 . 153 15 15 TYR CA C 58.423 0.000 . 154 15 15 TYR CB C 40.804 0.049 . 155 15 15 TYR N N 116.503 0.000 . 156 16 16 VAL H H 7.890 0.003 . 157 16 16 VAL HA H 4.700 0.002 . 158 16 16 VAL HB H 2.376 0.006 . 159 16 16 VAL HG1 H 0.987 0.005 . 160 16 16 VAL HG2 H 0.921 0.004 . 161 16 16 VAL CA C 58.175 0.000 . 162 16 16 VAL CB C 35.901 0.001 . 163 16 16 VAL CG1 C 21.926 0.014 . 164 16 16 VAL CG2 C 22.398 0.004 . 165 16 16 VAL N N 112.369 0.000 . 166 17 17 ALA H H 8.934 0.003 . 167 17 17 ALA HA H 3.741 0.003 . 168 17 17 ALA HB H 1.482 0.002 . 169 17 17 ALA CA C 56.467 0.011 . 170 17 17 ALA CB C 18.599 0.002 . 171 17 17 ALA N N 125.535 0.000 . 172 18 18 ASP H H 8.352 0.002 . 173 18 18 ASP HA H 4.355 0.002 . 174 18 18 ASP HB2 H 2.863 0.001 . 175 18 18 ASP HB3 H 2.863 0.001 . 176 18 18 ASP CA C 55.331 0.004 . 177 18 18 ASP CB C 38.342 0.006 . 178 18 18 ASP N N 110.882 0.000 . 179 19 19 GLU H H 7.437 0.003 . 180 19 19 GLU HA H 4.270 0.004 . 181 19 19 GLU HB2 H 2.084 0.003 . 182 19 19 GLU HB3 H 2.084 0.003 . 183 19 19 GLU HG2 H 2.596 0.004 . 184 19 19 GLU HG3 H 2.355 0.005 . 185 19 19 GLU CA C 57.703 0.016 . 186 19 19 GLU CB C 31.691 0.006 . 187 19 19 GLU CG C 36.761 0.031 . 188 19 19 GLU N N 116.201 0.000 . 189 20 20 CYS H H 7.829 0.003 . 190 20 20 CYS HA H 4.931 0.003 . 191 20 20 CYS HB2 H 3.488 0.004 . 192 20 20 CYS HB3 H 2.676 0.002 . 193 20 20 CYS CA C 54.593 0.047 . 194 20 20 CYS CB C 38.579 0.023 . 195 20 20 CYS N N 118.301 0.000 . 196 21 21 CYS H H 10.364 0.004 . 197 21 21 CYS HA H 4.508 0.003 . 198 21 21 CYS HB2 H 3.268 0.003 . 199 21 21 CYS HB3 H 2.905 0.004 . 200 21 21 CYS CA C 57.261 0.062 . 201 21 21 CYS CB C 38.041 0.044 . 202 21 21 CYS N N 129.388 0.000 . 203 22 22 SER H H 9.095 0.003 . 204 22 22 SER HA H 4.169 0.014 . 205 22 22 SER HB2 H 4.157 0.011 . 206 22 22 SER HB3 H 3.751 0.002 . 207 22 22 SER CA C 58.591 0.034 . 208 22 22 SER CB C 65.131 0.087 . 209 22 22 SER N N 114.126 0.000 . 210 23 23 LYS H H 7.713 0.003 . 211 23 23 LYS HA H 3.977 0.002 . 212 23 23 LYS HB2 H 2.139 0.004 . 213 23 23 LYS HB3 H 1.984 0.004 . 214 23 23 LYS HG2 H 1.460 0.003 . 215 23 23 LYS HG3 H 1.328 0.003 . 216 23 23 LYS HD2 H 1.829 0.003 . 217 23 23 LYS HD3 H 1.663 0.004 . 218 23 23 LYS HE2 H 3.054 0.004 . 219 23 23 LYS HE3 H 3.054 0.004 . 220 23 23 LYS HZ H 7.528 0.002 . 221 23 23 LYS CA C 57.254 0.039 . 222 23 23 LYS CB C 29.592 0.033 . 223 23 23 LYS CG C 25.447 0.022 . 224 23 23 LYS CD C 29.020 0.012 . 225 23 23 LYS CE C 42.549 0.010 . 226 23 23 LYS N N 113.582 0.000 . 227 24 24 ARG H H 8.095 0.002 . 228 24 24 ARG HA H 4.438 0.003 . 229 24 24 ARG HB2 H 1.617 0.004 . 230 24 24 ARG HB3 H 1.507 0.004 . 231 24 24 ARG HG2 H 1.303 0.002 . 232 24 24 ARG HG3 H 1.303 0.002 . 233 24 24 ARG HD2 H 3.110 0.003 . 234 24 24 ARG HD3 H 3.110 0.003 . 235 24 24 ARG HE H 7.213 0.001 . 236 24 24 ARG CA C 56.074 0.002 . 237 24 24 ARG CB C 32.018 0.021 . 238 24 24 ARG CG C 27.104 0.007 . 239 24 24 ARG CD C 43.501 0.009 . 240 24 24 ARG N N 118.640 0.000 . 241 25 25 CYS H H 8.064 0.005 . 242 25 25 CYS HA H 4.756 0.007 . 243 25 25 CYS HB2 H 2.641 0.001 . 244 25 25 CYS HB3 H 2.209 0.003 . 245 25 25 CYS CA C 59.219 0.000 . 246 25 25 CYS CB C 42.261 0.006 . 247 25 25 CYS N N 123.342 0.000 . 248 26 26 LEU H H 8.632 0.003 . 249 26 26 LEU HA H 4.319 0.003 . 250 26 26 LEU HB2 H 1.945 0.002 . 251 26 26 LEU HB3 H 1.363 0.003 . 252 26 26 LEU HG H 1.196 0.002 . 253 26 26 LEU HD1 H 0.876 0.003 . 254 26 26 LEU HD2 H 0.996 0.004 . 255 26 26 LEU CA C 51.333 0.000 . 256 26 26 LEU CB C 41.646 0.004 . 257 26 26 LEU CG C 27.268 0.023 . 258 26 26 LEU CD1 C 25.476 0.001 . 259 26 26 LEU CD2 C 23.537 0.013 . 260 26 26 LEU N N 131.322 0.000 . 261 27 27 PHE H H 7.785 0.002 . 262 27 27 PHE HA H 4.115 0.002 . 263 27 27 PHE HB2 H 3.181 0.002 . 264 27 27 PHE HB3 H 3.107 0.002 . 265 27 27 PHE HD1 H 7.270 0.003 . 266 27 27 PHE HD2 H 7.270 0.003 . 267 27 27 PHE HE1 H 7.385 0.003 . 268 27 27 PHE HE2 H 7.385 0.003 . 269 27 27 PHE CA C 61.900 0.004 . 270 27 27 PHE CB C 38.653 0.034 . 271 27 27 PHE N N 127.891 0.000 . 272 28 28 TYR H H 8.296 0.002 . 273 28 28 TYR HA H 4.313 0.002 . 274 28 28 TYR HB2 H 3.220 0.002 . 275 28 28 TYR HB3 H 2.991 0.004 . 276 28 28 TYR HD1 H 7.152 0.002 . 277 28 28 TYR HD2 H 7.152 0.002 . 278 28 28 TYR HE1 H 6.903 0.003 . 279 28 28 TYR HE2 H 6.903 0.003 . 280 28 28 TYR CA C 60.382 0.018 . 281 28 28 TYR CB C 37.095 0.028 . 282 28 28 TYR N N 116.337 0.000 . 283 29 29 ALA H H 6.664 0.002 . 284 29 29 ALA HA H 4.326 0.002 . 285 29 29 ALA HB H 1.197 0.001 . 286 29 29 ALA CA C 53.698 0.001 . 287 29 29 ALA CB C 20.209 0.007 . 288 29 29 ALA N N 120.834 0.000 . 289 30 30 ALA H H 8.112 0.001 . 290 30 30 ALA HA H 3.781 0.003 . 291 30 30 ALA HB H 1.250 0.001 . 292 30 30 ALA CA C 52.413 0.000 . 293 30 30 ALA CB C 17.400 0.014 . 294 30 30 ALA N N 121.775 0.000 . 295 31 31 LYS H H 6.834 0.001 . 296 31 31 LYS HA H 5.188 0.003 . 297 31 31 LYS HB2 H 1.478 0.015 . 298 31 31 LYS HB3 H 1.289 0.003 . 299 31 31 LYS HG2 H 1.099 0.003 . 300 31 31 LYS HG3 H 1.099 0.003 . 301 31 31 LYS HD2 H 1.586 0.002 . 302 31 31 LYS HD3 H 1.512 0.003 . 303 31 31 LYS HE2 H 2.912 0.004 . 304 31 31 LYS HE3 H 2.912 0.004 . 305 31 31 LYS HZ H 7.581 0.002 . 306 31 31 LYS CA C 54.424 0.016 . 307 31 31 LYS CB C 38.049 0.004 . 308 31 31 LYS CG C 24.635 0.011 . 309 31 31 LYS CD C 29.860 0.021 . 310 31 31 LYS CE C 42.243 0.015 . 311 31 31 LYS N N 114.024 0.000 . 312 32 32 CYS H H 8.526 0.001 . 313 32 32 CYS HA H 5.085 0.003 . 314 32 32 CYS HB2 H 3.145 0.002 . 315 32 32 CYS HB3 H 2.949 0.003 . 316 32 32 CYS CA C 54.835 0.033 . 317 32 32 CYS CB C 37.968 0.019 . 318 32 32 CYS N N 122.421 0.000 . 319 33 33 VAL H H 8.436 0.001 . 320 33 33 VAL HA H 4.798 0.001 . 321 33 33 VAL HB H 2.369 0.005 . 322 33 33 VAL HG1 H 0.911 0.006 . 323 33 33 VAL HG2 H 0.733 0.002 . 324 33 33 VAL CA C 59.739 0.000 . 325 33 33 VAL CB C 35.860 0.000 . 326 33 33 VAL CG1 C 22.397 0.000 . 327 33 33 VAL CG2 C 18.451 0.003 . 328 33 33 VAL N N 122.800 0.000 . 329 34 34 SER H H 8.274 0.002 . 330 34 34 SER HA H 4.213 0.002 . 331 34 34 SER HB2 H 3.922 0.006 . 332 34 34 SER HB3 H 3.858 0.004 . 333 34 34 SER CA C 57.161 0.000 . 334 34 34 SER CB C 63.997 0.009 . 335 34 34 SER N N 118.534 0.000 . stop_ save_