data_30555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of AcaTx1, a potassium channel inhibitor from the sea anemone Antopleura cascaia ; _BMRB_accession_number 30555 _BMRB_flat_file_name bmr30555.str _Entry_type original _Submission_date 2019-01-05 _Accession_date 2019-01-05 _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 Amorim G. C. . 2 Madio B. . . 3 Almeida F. C.L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 147 "13C chemical shifts" 82 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-10 original BMRB . stop_ _Original_release_date 2019-07-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Features of Potassium Channel Inhibition By Acatx1, A Novel Sea Anemone Neurotoxin. ; _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 Amorim G. C. . 2 Almeida F. C.L. . 3 Madio B. . . 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 'Aca Toxin 1' _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 3348.779 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; CGGAGAKCSTKSDCCSGLWC SGSGHCYHRRYT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 CYS 2 10 GLY 3 11 GLY 4 12 ALA 5 13 GLY 6 14 ALA 7 15 LYS 8 16 CYS 9 17 SER 10 18 THR 11 19 LYS 12 20 SER 13 21 ASP 14 22 CYS 15 23 CYS 16 24 SER 17 25 GLY 18 26 LEU 19 27 TRP 20 28 CYS 21 29 SER 22 30 GLY 23 31 SER 24 32 GLY 25 33 HIS 26 34 CYS 27 35 TYR 28 36 HIS 29 37 ARG 30 38 ARG 31 39 TYR 32 40 THR 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 Anthopleura 6109 Eukaryota Metazoa Anthopleura . 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 '150 uM [U-99% 13C; U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '150 uM [U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address 'Vranken et al., 2005' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_2 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_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBCBCGCDHD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCBCGCDHD' _Sample_label $sample_1 save_ save_3D_HBCBCGCDCEHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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' 50 . mM pH 7 . pH pressure 1 . atm temperature 278 . 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-15N HSQC' '2D 1H-13C HSQC' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D HBCBCGCDHD' '3D HBCBCGCDCEHE' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $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 9 1 CYS HA H 4.491 . . 2 9 1 CYS HB2 H 2.693 . . 3 9 1 CYS HB3 H 3.109 . . 4 10 2 GLY H H 8.423 . . 5 10 2 GLY HA2 H 4.040 . . 6 10 2 GLY HA3 H 3.770 . . 7 11 3 GLY H H 8.242 . . 8 11 3 GLY HA2 H 4.056 . . 9 11 3 GLY HA3 H 3.524 . . 10 12 4 ALA H H 8.420 . . 11 12 4 ALA HA H 3.544 . . 12 12 4 ALA HB H 1.293 . . 13 12 4 ALA CA C 54.168 . . 14 12 4 ALA N N 120.712 . . 15 13 5 GLY H H 9.161 . . 16 13 5 GLY HA2 H 4.375 . . 17 13 5 GLY HA3 H 3.538 . . 18 13 5 GLY CA C 45.173 . . 19 13 5 GLY N N 112.243 . . 20 14 6 ALA H H 8.308 . . 21 14 6 ALA HA H 4.246 . . 22 14 6 ALA HB H 1.410 . . 23 14 6 ALA CA C 52.167 . . 24 14 6 ALA N N 124.781 . . 25 15 7 LYS H H 8.335 . . 26 15 7 LYS HA H 4.495 . . 27 15 7 LYS HB2 H 1.648 . . 28 15 7 LYS HB3 H 1.648 . . 29 15 7 LYS HG2 H 1.460 . . 30 15 7 LYS HG3 H 1.342 . . 31 15 7 LYS HD2 H 1.585 . . 32 15 7 LYS HD3 H 1.585 . . 33 15 7 LYS N N 119.639 . . 34 16 8 CYS H H 8.184 . . 35 16 8 CYS HA H 4.738 . . 36 16 8 CYS HB2 H 3.231 . . 37 16 8 CYS HB3 H 3.058 . . 38 17 9 SER H H 9.641 . . 39 17 9 SER HA H 4.564 . . 40 17 9 SER HB2 H 3.808 . . 41 17 9 SER HB3 H 3.806 . . 42 17 9 SER CA C 59.433 . . 43 17 9 SER N N 115.155 . . 44 18 10 THR H H 7.921 . . 45 18 10 THR HA H 4.573 . . 46 18 10 THR HB H 4.314 . . 47 18 10 THR HG2 H 1.063 . . 48 18 10 THR CA C 59.915 . . 49 18 10 THR N N 112.578 . . 50 19 11 LYS HA H 3.658 . . 51 19 11 LYS HB2 H 1.931 . . 52 19 11 LYS HB3 H 1.697 . . 53 19 11 LYS HG2 H 1.210 . . 54 19 11 LYS HG3 H 1.201 . . 55 19 11 LYS HD2 H 1.191 . . 56 19 11 LYS HD3 H 1.220 . . 57 19 11 LYS CA C 60.429 . . 58 19 11 LYS CB C 32.066 . . 59 19 11 LYS CG C 24.438 . . 60 19 11 LYS CD C 29.343 . . 61 20 12 SER H H 7.963 . . 62 20 12 SER HA H 4.192 . . 63 20 12 SER HB2 H 3.780 . . 64 20 12 SER HB3 H 3.779 . . 65 20 12 SER C C 174.670 . . 66 20 12 SER CA C 60.467 . . 67 20 12 SER CB C 62.674 . . 68 20 12 SER N N 112.057 . . 69 21 13 ASP H H 7.585 . . 70 21 13 ASP HA H 4.527 . . 71 21 13 ASP HB2 H 2.873 . . 72 21 13 ASP HB3 H 2.878 . . 73 21 13 ASP C C 176.882 . . 74 21 13 ASP CA C 56.132 . . 75 21 13 ASP CB C 42.143 . . 76 21 13 ASP N N 119.006 . . 77 22 14 CYS H H 8.029 . . 78 22 14 CYS HA H 5.169 . . 79 22 14 CYS HB2 H 3.046 . . 80 22 14 CYS HB3 H 2.620 . . 81 22 14 CYS C C 174.195 . . 82 22 14 CYS CA C 52.583 . . 83 22 14 CYS CB C 41.014 . . 84 22 14 CYS N N 119.295 . . 85 23 15 CYS H H 9.358 . . 86 23 15 CYS HA H 4.446 . . 87 23 15 CYS HB2 H 3.283 . . 88 23 15 CYS HB3 H 2.399 . . 89 23 15 CYS C C 173.132 . . 90 23 15 CYS CA C 54.381 . . 91 23 15 CYS CB C 40.081 . . 92 23 15 CYS N N 121.308 . . 93 24 16 SER H H 8.504 . . 94 24 16 SER HA H 3.984 . . 95 24 16 SER HB2 H 3.757 . . 96 24 16 SER HB3 H 3.755 . . 97 24 16 SER CA C 60.385 . . 98 24 16 SER CB C 63.166 . . 99 24 16 SER N N 114.055 . . 100 25 17 GLY HA2 H 3.567 . . 101 25 17 GLY HA3 H 4.226 . . 102 25 17 GLY CA C 44.966 . . 103 26 18 LEU H H 7.731 . . 104 26 18 LEU HA H 4.687 . . 105 26 18 LEU HB2 H 1.890 . . 106 26 18 LEU HB3 H 1.171 . . 107 26 18 LEU HG H 1.053 . . 108 26 18 LEU HD1 H 0.251 . . 109 26 18 LEU HD2 H 0.655 . . 110 26 18 LEU C C 174.964 . . 111 26 18 LEU CA C 54.589 . . 112 26 18 LEU CB C 43.356 . . 113 26 18 LEU CG C 28.118 . . 114 26 18 LEU CD1 C 23.926 . . 115 26 18 LEU CD2 C 26.436 . . 116 26 18 LEU N N 120.384 . . 117 27 19 TRP H H 8.656 . . 118 27 19 TRP HA H 4.480 . . 119 27 19 TRP HB2 H 3.072 . . 120 27 19 TRP HB3 H 2.331 . . 121 27 19 TRP HD1 H 7.072 . . 122 27 19 TRP HE1 H 10.103 . . 123 27 19 TRP HZ2 H 7.380 . . 124 27 19 TRP C C 173.474 . . 125 27 19 TRP CA C 55.603 . . 126 27 19 TRP CB C 32.101 . . 127 27 19 TRP CD1 C 126.554 . . 128 27 19 TRP CZ2 C 114.555 . . 129 27 19 TRP N N 120.406 . . 130 27 19 TRP NE1 N 129.460 . . 131 28 20 CYS H H 8.557 . . 132 28 20 CYS HA H 5.106 . . 133 28 20 CYS HB2 H 2.740 . . 134 28 20 CYS HB3 H 2.384 . . 135 28 20 CYS C C 175.105 . . 136 28 20 CYS CA C 54.875 . . 137 28 20 CYS CB C 40.846 . . 138 28 20 CYS N N 119.908 . . 139 29 21 SER H H 9.262 . . 140 29 21 SER HA H 4.462 . . 141 29 21 SER HB2 H 4.071 . . 142 29 21 SER HB3 H 3.794 . . 143 29 21 SER C C 176.192 . . 144 29 21 SER CA C 58.085 . . 145 29 21 SER CB C 65.203 . . 146 29 21 SER N N 126.926 . . 147 30 22 GLY HA2 H 3.950 . . 148 30 22 GLY HA3 H 3.950 . . 149 30 22 GLY CA C 46.743 . . 150 31 23 SER HA H 4.466 . . 151 31 23 SER HB2 H 4.101 . . 152 31 23 SER HB3 H 3.841 . . 153 31 23 SER CA C 57.984 . . 154 31 23 SER CB C 63.576 . . 155 32 24 GLY H H 8.081 . . 156 32 24 GLY HA2 H 3.910 . . 157 32 24 GLY HA3 H 3.758 . . 158 32 24 GLY C C 175.047 . . 159 32 24 GLY CA C 47.010 . . 160 32 24 GLY N N 111.598 . . 161 33 25 HIS H H 7.609 . . 162 33 25 HIS HA H 5.548 . . 163 33 25 HIS HB2 H 2.640 . . 164 33 25 HIS HB3 H 2.628 . . 165 33 25 HIS HD2 H 6.787 . . 166 33 25 HIS C C 176.058 . . 167 33 25 HIS CA C 55.110 . . 168 33 25 HIS CB C 33.483 . . 169 33 25 HIS N N 116.297 . . 170 34 26 CYS H H 9.342 . . 171 34 26 CYS HA H 5.500 . . 172 34 26 CYS HB2 H 3.139 . . 173 34 26 CYS HB3 H 2.548 . . 174 34 26 CYS C C 176.403 . . 175 34 26 CYS CA C 55.218 . . 176 34 26 CYS CB C 40.460 . . 177 34 26 CYS N N 123.789 . . 178 35 27 TYR H H 10.027 . . 179 35 27 TYR HA H 4.957 . . 180 35 27 TYR HB2 H 2.994 . . 181 35 27 TYR HB3 H 2.991 . . 182 35 27 TYR HD1 H 7.172 . . 183 35 27 TYR HD2 H 7.172 . . 184 35 27 TYR HE1 H 6.482 . . 185 35 27 TYR HE2 H 6.482 . . 186 35 27 TYR C C 174.987 . . 187 35 27 TYR CA C 56.333 . . 188 35 27 TYR CB C 41.930 . . 189 35 27 TYR CD1 C 134.199 . . 190 35 27 TYR CD2 C 134.199 . . 191 35 27 TYR CE1 C 117.307 . . 192 35 27 TYR CE2 C 117.307 . . 193 35 27 TYR N N 124.974 . . 194 36 28 HIS H H 8.671 . . 195 36 28 HIS HA H 4.553 . . 196 36 28 HIS HB2 H 2.964 . . 197 36 28 HIS HB3 H 2.919 . . 198 36 28 HIS HD2 H 6.947 . . 199 36 28 HIS C C 173.406 . . 200 36 28 HIS CA C 56.569 . . 201 36 28 HIS CB C 30.984 . . 202 36 28 HIS N N 120.418 . . 203 37 29 ARG H H 7.993 . . 204 37 29 ARG HA H 4.348 . . 205 37 29 ARG HB2 H 2.163 . . 206 37 29 ARG HB3 H 1.822 . . 207 37 29 ARG HG2 H 1.905 . . 208 37 29 ARG HG3 H 1.905 . . 209 37 29 ARG HD2 H 3.673 . . 210 37 29 ARG HD3 H 3.668 . . 211 37 29 ARG C C 176.301 . . 212 37 29 ARG CA C 63.268 . . 213 37 29 ARG CB C 32.063 . . 214 37 29 ARG CG C 27.099 . . 215 37 29 ARG CD C 50.681 . . 216 37 29 ARG N N 124.644 . . 217 38 30 ARG H H 8.250 . . 218 38 30 ARG HA H 4.137 . . 219 38 30 ARG HB2 H 1.575 . . 220 38 30 ARG HB3 H 1.510 . . 221 38 30 ARG HG2 H 1.336 . . 222 38 30 ARG HG3 H 1.323 . . 223 38 30 ARG HD2 H 2.987 . . 224 38 30 ARG HD3 H 2.987 . . 225 38 30 ARG C C 175.553 . . 226 38 30 ARG CA C 55.895 . . 227 38 30 ARG CB C 31.064 . . 228 38 30 ARG CG C 27.002 . . 229 38 30 ARG CD C 43.204 . . 230 38 30 ARG N N 119.957 . . 231 39 31 TYR H H 8.165 . . 232 39 31 TYR HA H 4.567 . . 233 39 31 TYR HB2 H 3.057 . . 234 39 31 TYR HB3 H 2.794 . . 235 39 31 TYR HD1 H 7.026 . . 236 39 31 TYR HD2 H 7.026 . . 237 39 31 TYR HE1 H 6.649 . . 238 39 31 TYR HE2 H 6.649 . . 239 39 31 TYR C C 174.986 . . 240 39 31 TYR CA C 57.610 . . 241 39 31 TYR CB C 38.764 . . 242 39 31 TYR CD1 C 133.213 . . 243 39 31 TYR CD2 C 133.213 . . 244 39 31 TYR CE1 C 118.020 . . 245 39 31 TYR CE2 C 118.020 . . 246 39 31 TYR N N 121.270 . . 247 40 32 THR H H 7.634 . . 248 40 32 THR HA H 4.042 . . 249 40 32 THR HB H 4.094 . . 250 40 32 THR HG2 H 1.035 . . 251 40 32 THR CA C 63.139 . . 252 40 32 THR CB C 70.722 . . 253 40 32 THR CG2 C 21.994 . . 254 40 32 THR N N 119.863 . . stop_ save_