data_30180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N-terminal microdomain of 34-mers from HsDHODH - N-t(DH) ; _BMRB_accession_number 30180 _BMRB_flat_file_name bmr30180.str _Entry_type original _Submission_date 2016-09-14 _Accession_date 2016-09-14 _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 Crusca E. . . 2 Munte C. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "13C chemical shifts" 51 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-11 original BMRB . stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational changes of the HsDHODH N-terminal Microdomain via DEER Spectroscopy. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26086954 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vicente E. F. . 2 Sahu I. D. . 3 Costa-Filho A. J. . 4 Cilli E. M. . 5 Lorigan G. A. . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 119 _Journal_issue . _Journal_ASTM JPCBFK _Journal_ISSN 1520-5207 _Journal_CSD 1278 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8693 _Page_last 8697 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dihydroorotate dehydrogenase (quinone), mitochondrial (E.C.1.3.5.2)' _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 'Dihydroorotate dehydrogenase (quinone), mitochondrial' _Molecular_mass 3831.320 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GDERFYAEHLMPTLQGLLDP ESAHRLAVRFTSLGX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 GLU 4 4 ARG 5 5 PHE 6 6 TYR 7 7 ALA 8 8 GLU 9 9 HIS 10 10 LEU 11 11 MET 12 12 PRO 13 13 THR 14 14 LEU 15 15 GLN 16 16 GLY 17 17 LEU 18 18 LEU 19 19 ASP 20 20 PRO 21 21 GLU 22 22 SER 23 23 ALA 24 24 HIS 25 25 ARG 26 26 LEU 27 27 ALA 28 28 VAL 29 29 ARG 30 30 PHE 31 31 THR 32 32 SER 33 33 LEU 34 34 GLY 35 35 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '700 uM peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 700 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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' 0 . mM pH 7.4 . pH pressure 1 . atm temperature 310 . 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 DQF-COSY' '2D 1H-1H NOESY' '2D 1H-15N 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 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 GLY HA2 H 3.917 0.002 . 2 1 1 GLY HA3 H 3.917 0.002 . 3 1 1 GLY H H 8.266 0.002 . 4 1 1 GLY CA C 44.939 0.400 . 5 1 1 GLY N N 114.838 0.400 . 6 2 2 ASP H H 8.266 0.002 . 7 2 2 ASP HA H 4.678 0.002 . 8 2 2 ASP HB2 H 2.818 0.002 . 9 2 2 ASP HB3 H 2.909 0.002 . 10 2 2 ASP N N 120.518 0.400 . 11 3 3 GLU H H 8.711 0.002 . 12 3 3 GLU HA H 4.139 0.002 . 13 3 3 GLU HB2 H 2.154 0.002 . 14 3 3 GLU HB3 H 2.154 0.002 . 15 3 3 GLU HG2 H 2.518 0.002 . 16 3 3 GLU HG3 H 2.436 0.002 . 17 3 3 GLU CA C 59.230 0.400 . 18 3 3 GLU N N 120.970 0.400 . 19 4 4 ARG H H 8.213 0.001 . 20 4 4 ARG HA H 4.006 0.002 . 21 4 4 ARG HB2 H 1.830 0.002 . 22 4 4 ARG HB3 H 1.830 0.002 . 23 4 4 ARG HG2 H 1.598 0.001 . 24 4 4 ARG HG3 H 1.598 0.002 . 25 4 4 ARG HD2 H 3.199 0.002 . 26 4 4 ARG HD3 H 3.199 0.002 . 27 4 4 ARG HE H 7.463 0.002 . 28 4 4 ARG CA C 58.807 0.400 . 29 4 4 ARG N N 119.939 0.400 . 30 5 5 PHE H H 7.954 0.002 . 31 5 5 PHE HA H 4.283 0.002 . 32 5 5 PHE HB2 H 3.023 0.002 . 33 5 5 PHE HB3 H 3.181 0.002 . 34 5 5 PHE HD1 H 6.877 0.002 . 35 5 5 PHE HD2 H 6.877 0.002 . 36 5 5 PHE HE1 H 7.126 0.002 . 37 5 5 PHE HE2 H 7.126 0.002 . 38 5 5 PHE HZ H 7.080 0.002 . 39 5 5 PHE CA C 60.772 0.400 . 40 5 5 PHE N N 120.140 0.400 . 41 6 6 TYR H H 8.071 0.002 . 42 6 6 TYR HA H 4.136 0.001 . 43 6 6 TYR HB2 H 3.039 0.002 . 44 6 6 TYR HB3 H 3.039 0.002 . 45 6 6 TYR HD1 H 7.113 0.002 . 46 6 6 TYR HD2 H 7.113 0.002 . 47 6 6 TYR HE1 H 6.834 0.002 . 48 6 6 TYR HE2 H 6.824 0.002 . 49 6 6 TYR CB C 38.361 0.400 . 50 6 6 TYR N N 119.497 0.400 . 51 7 7 ALA H H 8.337 0.002 . 52 7 7 ALA HA H 3.994 0.002 . 53 7 7 ALA HB H 1.497 0.003 . 54 7 7 ALA CA C 55.242 0.400 . 55 7 7 ALA CB C 18.393 0.400 . 56 7 7 ALA N N 122.096 0.400 . 57 8 8 GLU H H 8.178 0.002 . 58 8 8 GLU HA H 4.025 0.002 . 59 8 8 GLU HB2 H 1.884 0.002 . 60 8 8 GLU HB3 H 2.009 0.002 . 61 8 8 GLU HG2 H 2.347 0.002 . 62 8 8 GLU HG3 H 2.431 0.002 . 63 8 8 GLU CA C 57.888 0.400 . 64 8 8 GLU N N 122.008 0.400 . 65 9 9 HIS H H 7.734 0.002 . 66 9 9 HIS HA H 4.502 0.002 . 67 9 9 HIS HB2 H 3.174 0.002 . 68 9 9 HIS HB3 H 2.818 0.001 . 69 9 9 HIS HD2 H 6.997 0.002 . 70 9 9 HIS CA C 56.857 0.400 . 71 9 9 HIS CB C 29.029 0.400 . 72 9 9 HIS N N 114.759 0.400 . 73 10 10 LEU H H 7.964 0.002 . 74 10 10 LEU HA H 4.311 0.002 . 75 10 10 LEU HB2 H 1.794 0.001 . 76 10 10 LEU HB3 H 1.736 0.002 . 77 10 10 LEU HG H 1.650 0.001 . 78 10 10 LEU HD1 H 0.938 0.002 . 79 10 10 LEU HD2 H 0.904 0.002 . 80 10 10 LEU CA C 56.829 0.400 . 81 10 10 LEU CB C 42.213 0.002 . 82 10 10 LEU N N 121.211 0.400 . 83 11 11 MET H H 8.223 0.002 . 84 11 11 MET HA H 4.368 0.002 . 85 11 11 MET HB2 H 2.141 0.002 . 86 11 11 MET HB3 H 2.141 0.002 . 87 11 11 MET HG2 H 2.653 0.002 . 88 11 11 MET HG3 H 2.567 0.002 . 89 11 11 MET CA C 59.330 0.400 . 90 11 11 MET N N 119.050 0.400 . 91 12 12 PRO HA H 4.374 0.002 . 92 12 12 PRO HB2 H 2.323 0.002 . 93 12 12 PRO HB3 H 1.845 0.002 . 94 12 12 PRO HG2 H 1.924 0.002 . 95 12 12 PRO HG3 H 2.046 0.002 . 96 12 12 PRO HD2 H 3.647 0.002 . 97 12 12 PRO HD3 H 3.452 0.002 . 98 12 12 PRO CB C 31.217 0.400 . 99 13 13 THR H H 7.340 0.002 . 100 13 13 THR HA H 4.030 0.002 . 101 13 13 THR HB H 4.248 0.002 . 102 13 13 THR HG2 H 1.218 0.002 . 103 13 13 THR CA C 65.373 0.400 . 104 13 13 THR CB C 68.959 0.400 . 105 13 13 THR N N 114.709 0.400 . 106 14 14 LEU H H 7.983 0.002 . 107 14 14 LEU HA H 4.061 0.002 . 108 14 14 LEU HB2 H 1.850 0.002 . 109 14 14 LEU HB3 H 1.555 0.002 . 110 14 14 LEU HG H 1.794 0.001 . 111 14 14 LEU HD1 H 0.817 0.002 . 112 14 14 LEU HD2 H 0.878 0.002 . 113 14 14 LEU CA C 57.263 0.400 . 114 14 14 LEU CB C 42.321 0.400 . 115 14 14 LEU N N 121.542 0.400 . 116 15 15 GLN H H 8.311 0.002 . 117 15 15 GLN HA H 3.950 0.002 . 118 15 15 GLN HB2 H 2.099 0.002 . 119 15 15 GLN HB3 H 2.099 0.002 . 120 15 15 GLN HG2 H 2.360 0.002 . 121 15 15 GLN HG3 H 2.412 0.002 . 122 15 15 GLN HE21 H 7.383 0.002 . 123 15 15 GLN HE22 H 6.730 0.002 . 124 15 15 GLN CA C 58.658 0.400 . 125 15 15 GLN N N 117.477 0.400 . 126 16 16 GLY H H 7.847 0.002 . 127 16 16 GLY HA2 H 3.886 0.002 . 128 16 16 GLY HA3 H 4.051 0.002 . 129 16 16 GLY CA C 45.624 0.400 . 130 16 16 GLY N N 106.387 0.400 . 131 17 17 LEU H H 7.574 0.002 . 132 17 17 LEU HA H 4.294 0.002 . 133 17 17 LEU HB2 H 1.568 0.001 . 134 17 17 LEU HB3 H 1.850 0.001 . 135 17 17 LEU HG H 1.850 0.002 . 136 17 17 LEU HD1 H 0.875 0.002 . 137 17 17 LEU HD2 H 0.875 0.002 . 138 17 17 LEU CA C 55.945 0.400 . 139 17 17 LEU N N 120.326 0.400 . 140 18 18 LEU H H 7.444 0.002 . 141 18 18 LEU HA H 4.495 0.002 . 142 18 18 LEU HB2 H 1.563 0.002 . 143 18 18 LEU HB3 H 1.712 0.002 . 144 18 18 LEU HG H 1.631 0.002 . 145 18 18 LEU HD1 H 0.838 0.002 . 146 18 18 LEU HD2 H 0.838 0.002 . 147 18 18 LEU CA C 53.507 0.400 . 148 18 18 LEU N N 116.872 0.400 . 149 19 19 ASP H H 8.186 0.002 . 150 19 19 ASP HA H 4.873 0.002 . 151 19 19 ASP HB2 H 2.874 0.002 . 152 19 19 ASP HB3 H 2.971 0.002 . 153 19 19 ASP CA C 51.952 0.400 . 154 19 19 ASP CB C 37.672 0.400 . 155 19 19 ASP N N 114.964 0.400 . 156 20 20 PRO HA H 4.246 0.002 . 157 20 20 PRO HB2 H 2.404 0.002 . 158 20 20 PRO HB3 H 1.993 0.002 . 159 20 20 PRO HG2 H 2.049 0.002 . 160 20 20 PRO HG3 H 2.211 0.002 . 161 20 20 PRO HD2 H 3.948 0.002 . 162 20 20 PRO HD3 H 3.880 0.002 . 163 20 20 PRO CB C 32.515 0.400 . 164 21 21 GLU H H 8.442 0.002 . 165 21 21 GLU HA H 4.279 0.002 . 166 21 21 GLU HB2 H 2.154 0.002 . 167 21 21 GLU HB3 H 2.154 0.002 . 168 21 21 GLU HG2 H 2.466 0.001 . 169 21 21 GLU HG3 H 2.466 0.002 . 170 21 21 GLU CA C 58.785 0.400 . 171 21 21 GLU N N 118.402 0.400 . 172 22 22 SER H H 8.221 0.002 . 173 22 22 SER HA H 4.219 0.002 . 174 22 22 SER HB2 H 3.877 0.002 . 175 22 22 SER HB3 H 4.052 0.002 . 176 22 22 SER CA C 63.128 0.400 . 177 22 22 SER CB C 61.523 0.400 . 178 22 22 SER N N 118.854 0.400 . 179 23 23 ALA H H 8.374 0.002 . 180 23 23 ALA HA H 3.987 0.002 . 181 23 23 ALA HB H 1.448 0.002 . 182 23 23 ALA CA C 55.227 0.400 . 183 23 23 ALA CB C 18.687 0.400 . 184 23 23 ALA N N 124.022 0.400 . 185 24 24 HIS H H 8.372 0.002 . 186 24 24 HIS HA H 4.388 0.002 . 187 24 24 HIS HB2 H 3.389 0.002 . 188 24 24 HIS HB3 H 3.389 0.002 . 189 24 24 HIS HD2 H 7.291 0.002 . 190 24 24 HIS CA C 58.768 0.400 . 191 24 24 HIS CB C 28.304 0.400 . 192 24 24 HIS N N 116.388 0.400 . 193 25 25 ARG H H 8.065 0.003 . 194 25 25 ARG HA H 3.914 0.002 . 195 25 25 ARG HB2 H 2.014 0.002 . 196 25 25 ARG HB3 H 1.919 0.002 . 197 25 25 ARG HG2 H 1.657 0.002 . 198 25 25 ARG HG3 H 1.657 0.002 . 199 25 25 ARG HD2 H 3.248 0.002 . 200 25 25 ARG HD3 H 3.248 0.002 . 201 25 25 ARG HE H 7.538 0.002 . 202 25 25 ARG CA C 59.291 0.400 . 203 25 25 ARG CB C 30.500 0.002 . 204 25 25 ARG N N 119.004 0.400 . 205 26 26 LEU H H 8.014 0.002 . 206 26 26 LEU HA H 4.042 0.002 . 207 26 26 LEU HB2 H 1.857 0.002 . 208 26 26 LEU HB3 H 1.610 0.002 . 209 26 26 LEU HG H 1.790 0.002 . 210 26 26 LEU HD1 H 0.899 0.002 . 211 26 26 LEU HD2 H 0.899 0.002 . 212 26 26 LEU CA C 57.779 0.400 . 213 26 26 LEU CB C 43.493 0.400 . 214 26 26 LEU N N 120.401 0.400 . 215 27 27 ALA H H 8.114 0.002 . 216 27 27 ALA HA H 4.016 0.002 . 217 27 27 ALA HB H 1.518 0.002 . 218 27 27 ALA CA C 55.329 0.400 . 219 27 27 ALA CB C 18.998 0.002 . 220 27 27 ALA N N 121.978 0.400 . 221 28 28 VAL H H 7.912 0.002 . 222 28 28 VAL HA H 3.750 0.002 . 223 28 28 VAL HB H 2.029 0.002 . 224 28 28 VAL HG1 H 0.859 0.002 . 225 28 28 VAL HG2 H 0.818 0.002 . 226 28 28 VAL CA C 61.656 0.400 . 227 28 28 VAL CB C 32.038 0.400 . 228 28 28 VAL N N 117.235 0.400 . 229 29 29 ARG H H 7.736 0.002 . 230 29 29 ARG HA H 4.106 0.002 . 231 29 29 ARG HB2 H 1.880 0.002 . 232 29 29 ARG HB3 H 1.772 0.002 . 233 29 29 ARG HG2 H 1.493 0.002 . 234 29 29 ARG HG3 H 1.493 0.002 . 235 29 29 ARG HD2 H 3.041 0.002 . 236 29 29 ARG HD3 H 3.127 0.002 . 237 29 29 ARG HE H 7.542 0.002 . 238 29 29 ARG CA C 57.824 0.400 . 239 29 29 ARG CB C 30.142 0.400 . 240 29 29 ARG N N 121.156 0.400 . 241 30 30 PHE H H 8.279 0.002 . 242 30 30 PHE HA H 4.466 0.002 . 243 30 30 PHE HB2 H 3.271 0.002 . 244 30 30 PHE HB3 H 3.054 0.002 . 245 30 30 PHE HD1 H 7.228 0.002 . 246 30 30 PHE HD2 H 7.228 0.002 . 247 30 30 PHE HE1 H 7.239 0.002 . 248 30 30 PHE HE2 H 7.239 0.002 . 249 30 30 PHE HZ H 7.183 0.002 . 250 30 30 PHE CA C 59.783 0.400 . 251 30 30 PHE CB C 39.756 0.400 . 252 30 30 PHE N N 118.167 0.400 . 253 31 31 THR H H 8.048 0.002 . 254 31 31 THR HA H 4.161 0.002 . 255 31 31 THR HB H 4.356 0.002 . 256 31 31 THR HG2 H 1.331 0.002 . 257 31 31 THR CA C 64.446 0.400 . 258 31 31 THR CB C 69.594 0.400 . 259 31 31 THR N N 112.576 0.002 . 260 32 32 SER H H 8.091 0.002 . 261 32 32 SER HA H 4.402 0.002 . 262 32 32 SER HB2 H 3.964 0.002 . 263 32 32 SER HB3 H 3.964 0.002 . 264 32 32 SER CA C 62.647 0.400 . 265 32 32 SER CB C 63.672 0.400 . 266 32 32 SER N N 117.477 0.400 . 267 33 33 LEU H H 7.719 0.002 . 268 33 33 LEU HA H 3.835 0.002 . 269 33 33 LEU HB2 H 1.544 0.002 . 270 33 33 LEU HB3 H 1.774 0.002 . 271 33 33 LEU HG H 1.774 0.002 . 272 33 33 LEU HD1 H 0.896 0.002 . 273 33 33 LEU HD2 H 0.868 0.002 . 274 33 33 LEU CA C 55.889 0.400 . 275 33 33 LEU CB C 42.630 0.400 . 276 33 33 LEU N N 122.798 0.400 . 277 34 34 GLY H H 8.051 0.002 . 278 34 34 GLY HA2 H 3.835 0.002 . 279 34 34 GLY HA3 H 3.835 0.002 . 280 34 34 GLY CA C 45.625 0.400 . 281 34 34 GLY N N 107.736 0.400 . stop_ save_