data_19821 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Stf76 from the Sulfolobus islandicus plasmid-virus pSSVx ; _BMRB_accession_number 19821 _BMRB_flat_file_name bmr19821.str _Entry_type original _Submission_date 2014-02-27 _Accession_date 2014-02-27 _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 Russo Luigi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 338 "13C chemical shifts" 77 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 update BMRB 'update entry citation' 2014-03-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional studies of Stf76 from the Sulfolobus islandicus plasmid-virus pSSVx: a novel peculiar member of the winged helix-turn-helix transcription factor family.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24682827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Contursi Patrizia . . 2 Farina Biancamaria . . 3 Pirone Luciano . . 4 Fusco Salvatore . . 5 Russo Luigi . . 6 Bartolucci Simonetta . . 7 Fattorusso Roberto . . 8 Pedone Emilia . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 42 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5993 _Page_last 6011 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Stf76 from the Sulfolobus islandicus plasmid-virus pSSVx' _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 Stf76 _Molecular_mass 9355.989 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; KAKLSLTQLILIRLSNRGCQ TLEELEEFTQAKREVLLVTL TRLHQRGVIYRKWRHFSGRK YREYCLKHRDELADLEH ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ALA 3 LYS 4 LEU 5 SER 6 LEU 7 THR 8 GLN 9 LEU 10 ILE 11 LEU 12 ILE 13 ARG 14 LEU 15 SER 16 ASN 17 ARG 18 GLY 19 CYS 20 GLN 21 THR 22 LEU 23 GLU 24 GLU 25 LEU 26 GLU 27 GLU 28 PHE 29 THR 30 GLN 31 ALA 32 LYS 33 ARG 34 GLU 35 VAL 36 LEU 37 LEU 38 VAL 39 THR 40 LEU 41 THR 42 ARG 43 LEU 44 HIS 45 GLN 46 ARG 47 GLY 48 VAL 49 ILE 50 TYR 51 ARG 52 LYS 53 TRP 54 ARG 55 HIS 56 PHE 57 SER 58 GLY 59 ARG 60 LYS 61 TYR 62 ARG 63 GLU 64 TYR 65 CYS 66 LEU 67 LYS 68 HIS 69 ARG 70 ASP 71 GLU 72 LEU 73 ALA 74 ASP 75 LEU 76 GLU 77 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MLG "Stf76 From The Sulfolobus Islandicus Plasmid-virus Pssvx" 100.00 84 100.00 100.00 2.70e-46 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 . 45202 Plasmid . pSSVx pSSVx 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 . pET-30a(+) 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 100-200 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.05 . M pH 5.5 . pH pressure 1 . atm temperature 298 . 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_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D 1H-15N TOCSY' '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 LYS HA H 4.022 0.020 1 2 1 1 LYS HB2 H 1.584 0.020 1 3 1 1 LYS HB3 H 1.584 0.020 1 4 1 1 LYS HG2 H 1.273 0.020 1 5 1 1 LYS HG3 H 1.273 0.020 1 6 1 1 LYS H H 8.368 0.020 1 7 1 1 LYS CA C 57.000 0.300 1 8 1 1 LYS N N 125.699 0.300 1 9 2 2 ALA H H 8.197 0.020 1 10 2 2 ALA HA H 4.092 0.020 1 11 2 2 ALA HB H 1.223 0.020 1 12 2 2 ALA CA C 52.998 0.300 1 13 2 2 ALA N N 126.348 0.300 1 14 3 3 LYS H H 8.099 0.020 1 15 3 3 LYS HA H 4.140 0.020 1 16 3 3 LYS HB2 H 1.576 0.020 1 17 3 3 LYS HB3 H 1.576 0.020 1 18 3 3 LYS CA C 56.164 0.300 1 19 3 3 LYS N N 122.498 0.300 1 20 4 4 LEU H H 7.844 0.020 1 21 4 4 LEU HA H 4.352 0.020 1 22 4 4 LEU HB2 H 1.481 0.020 2 23 4 4 LEU HB3 H 1.261 0.020 2 24 4 4 LEU HD1 H 0.643 0.020 1 25 4 4 LEU HD2 H 0.643 0.020 1 26 4 4 LEU CA C 54.670 0.300 1 27 4 4 LEU N N 125.414 0.300 1 28 5 5 SER H H 8.615 0.020 1 29 5 5 SER HA H 4.279 0.020 1 30 5 5 SER HB2 H 3.868 0.020 1 31 5 5 SER HB3 H 3.868 0.020 1 32 5 5 SER CA C 57.119 0.300 1 33 5 5 SER N N 120.078 0.300 1 34 6 6 LEU H H 8.719 0.020 1 35 6 6 LEU HA H 3.923 0.020 1 36 6 6 LEU HB2 H 1.631 0.020 2 37 6 6 LEU HB3 H 1.485 0.020 2 38 6 6 LEU HD1 H 0.717 0.020 1 39 6 6 LEU HD2 H 0.717 0.020 1 40 6 6 LEU CA C 58.493 0.300 1 41 6 6 LEU N N 124.468 0.300 1 42 7 7 THR H H 7.986 0.020 1 43 7 7 THR HA H 3.344 0.020 1 44 7 7 THR HB H 4.235 0.020 1 45 7 7 THR HG2 H 0.940 0.020 1 46 7 7 THR CA C 68.469 0.300 1 47 7 7 THR N N 115.018 0.300 1 48 8 8 GLN H H 7.398 0.020 1 49 8 8 GLN HA H 3.729 0.020 1 50 8 8 GLN HB2 H 2.189 0.020 1 51 8 8 GLN HB3 H 2.189 0.020 1 52 8 8 GLN CA C 59.628 0.300 1 53 8 8 GLN N N 120.628 0.300 1 54 9 9 LEU H H 8.324 0.020 1 55 9 9 LEU HA H 3.959 0.020 1 56 9 9 LEU HB2 H 1.498 0.020 2 57 9 9 LEU HB3 H 1.337 0.020 2 58 9 9 LEU HD1 H 0.668 0.020 1 59 9 9 LEU HD2 H 0.668 0.020 1 60 9 9 LEU CA C 58.553 0.300 1 61 9 9 LEU N N 121.103 0.300 1 62 10 10 ILE H H 8.149 0.020 1 63 10 10 ILE HA H 3.226 0.020 1 64 10 10 ILE HB H 1.721 0.020 1 65 10 10 ILE HG12 H 1.423 0.020 2 66 10 10 ILE HG13 H 1.176 0.020 2 67 10 10 ILE HG2 H 0.556 0.020 1 68 10 10 ILE HD1 H 0.494 0.020 1 69 10 10 ILE CA C 66.319 0.300 1 70 10 10 ILE N N 119.788 0.300 1 71 11 11 LEU H H 7.847 0.020 1 72 11 11 LEU HA H 3.692 0.020 1 73 11 11 LEU HB2 H 1.262 0.020 1 74 11 11 LEU HB3 H 1.262 0.020 1 75 11 11 LEU CA C 58.911 0.300 1 76 11 11 LEU N N 119.842 0.300 1 77 12 12 ILE H H 8.323 0.020 1 78 12 12 ILE HA H 3.519 0.020 1 79 12 12 ILE HG2 H 1.002 0.020 1 80 12 12 ILE HD1 H 0.693 0.020 1 81 12 12 ILE CA C 65.243 0.300 1 82 12 12 ILE N N 123.069 0.300 1 83 13 13 ARG H H 7.796 0.020 1 84 13 13 ARG HA H 3.619 0.020 1 85 13 13 ARG HB2 H 1.795 0.020 1 86 13 13 ARG HB3 H 1.795 0.020 1 87 13 13 ARG HG2 H 1.473 0.020 1 88 13 13 ARG HG3 H 1.473 0.020 1 89 13 13 ARG CA C 57.717 0.300 1 90 13 13 ARG N N 124.216 0.300 1 91 14 14 LEU H H 8.450 0.020 1 92 14 14 LEU HA H 4.371 0.020 1 93 14 14 LEU HB2 H 1.546 0.020 1 94 14 14 LEU HB3 H 1.546 0.020 1 95 14 14 LEU HD1 H 0.655 0.020 2 96 14 14 LEU HD2 H 0.408 0.020 2 97 14 14 LEU CA C 56.641 0.300 1 98 14 14 LEU N N 118.657 0.300 1 99 15 15 SER H H 7.864 0.020 1 100 15 15 SER HA H 3.949 0.020 1 101 15 15 SER HB2 H 3.789 0.020 1 102 15 15 SER HB3 H 3.789 0.020 1 103 15 15 SER CA C 61.540 0.300 1 104 15 15 SER N N 116.873 0.300 1 105 16 16 ASN H H 7.804 0.020 1 106 16 16 ASN HA H 4.491 0.020 1 107 16 16 ASN HB2 H 2.639 0.020 2 108 16 16 ASN HB3 H 2.566 0.020 2 109 16 16 ASN CA C 55.626 0.300 1 110 16 16 ASN N N 118.994 0.300 1 111 17 17 ARG H H 8.343 0.020 1 112 17 17 ARG HA H 4.297 0.020 1 113 17 17 ARG HB2 H 1.312 0.020 1 114 17 17 ARG HB3 H 1.312 0.020 1 115 17 17 ARG CA C 54.610 0.300 1 116 17 17 ARG N N 117.557 0.300 1 117 18 18 GLY H H 7.303 0.020 1 118 18 18 GLY HA2 H 4.151 0.020 2 119 18 18 GLY HA3 H 3.527 0.020 2 120 18 18 GLY CA C 44.455 0.300 1 121 18 18 GLY N N 110.623 0.300 1 122 19 19 CYS H H 7.950 0.020 1 123 19 19 CYS HA H 4.902 0.020 1 124 19 19 CYS HB2 H 2.910 0.020 1 125 19 19 CYS HB3 H 2.910 0.020 1 126 19 19 CYS CA C 58.254 0.300 1 127 19 19 CYS N N 117.667 0.300 1 128 20 20 GLN H H 8.615 0.020 1 129 20 20 GLN HA H 5.104 0.020 1 130 20 20 GLN CA C 53.714 0.300 1 131 20 20 GLN N N 121.882 0.300 1 132 21 21 THR H H 9.557 0.020 1 133 21 21 THR HA H 4.847 0.020 1 134 21 21 THR HG2 H 0.965 0.020 1 135 21 21 THR CA C 60.763 0.300 1 136 21 21 THR N N 116.183 0.300 1 137 22 22 LEU H H 9.257 0.020 1 138 22 22 LEU HA H 3.777 0.020 1 139 22 22 LEU HB2 H 1.671 0.020 1 140 22 22 LEU HB3 H 1.671 0.020 1 141 22 22 LEU HD1 H 0.953 0.020 2 142 22 22 LEU HD2 H 0.680 0.020 2 143 22 22 LEU CA C 59.270 0.300 1 144 22 22 LEU N N 123.325 0.300 1 145 23 23 GLU H H 9.030 0.020 1 146 23 23 GLU HA H 3.923 0.020 1 147 23 23 GLU HB2 H 1.770 0.020 1 148 23 23 GLU HB3 H 1.770 0.020 1 149 23 23 GLU CA C 61.241 0.300 1 150 23 23 GLU N N 120.097 0.300 1 151 24 24 GLU H H 7.734 0.020 1 152 24 24 GLU HA H 3.912 0.020 1 153 24 24 GLU HB2 H 2.092 0.020 1 154 24 24 GLU HB3 H 2.092 0.020 1 155 24 24 GLU CA C 59.270 0.300 1 156 24 24 GLU N N 122.438 0.300 1 157 25 25 LEU H H 8.350 0.020 1 158 25 25 LEU HA H 4.132 0.020 1 159 25 25 LEU HB2 H 1.979 0.020 1 160 25 25 LEU HB3 H 1.979 0.020 1 161 25 25 LEU HD1 H 0.603 0.020 1 162 25 25 LEU HD2 H 0.603 0.020 1 163 25 25 LEU CA C 58.314 0.300 1 164 25 25 LEU N N 123.263 0.300 1 165 26 26 GLU H H 9.362 0.020 1 166 26 26 GLU HA H 3.601 0.020 1 167 26 26 GLU HB2 H 1.993 0.020 1 168 26 26 GLU HB3 H 1.993 0.020 1 169 26 26 GLU CA C 60.942 0.300 1 170 26 26 GLU N N 129.504 0.300 1 171 27 27 GLU H H 7.741 0.020 1 172 27 27 GLU HA H 3.857 0.020 1 173 27 27 GLU HB2 H 2.079 0.020 2 174 27 27 GLU HB3 H 1.942 0.020 2 175 27 27 GLU CA C 59.389 0.300 1 176 27 27 GLU N N 121.392 0.300 1 177 28 28 PHE H H 7.392 0.020 1 178 28 28 PHE HA H 4.297 0.020 1 179 28 28 PHE HB2 H 3.235 0.020 2 180 28 28 PHE HB3 H 2.556 0.020 2 181 28 28 PHE CA C 60.823 0.300 1 182 28 28 PHE N N 117.204 0.300 1 183 29 29 THR H H 8.220 0.020 1 184 29 29 THR HA H 3.472 0.020 1 185 29 29 THR HB H 4.177 0.020 1 186 29 29 THR HG2 H 1.154 0.020 1 187 29 29 THR CA C 63.989 0.300 1 188 29 29 THR N N 107.601 0.300 1 189 30 30 GLN H H 7.974 0.020 1 190 30 30 GLN HA H 3.729 0.020 1 191 30 30 GLN HB2 H 2.097 0.020 2 192 30 30 GLN HB3 H 1.981 0.020 2 193 30 30 GLN CA C 57.478 0.300 1 194 30 30 GLN N N 116.862 0.300 1 195 31 31 ALA H H 7.384 0.020 1 196 31 31 ALA HA H 4.213 0.020 1 197 31 31 ALA HB H 1.060 0.020 1 198 31 31 ALA CA C 51.265 0.300 1 199 31 31 ALA N N 122.778 0.300 1 200 32 32 LYS H H 8.194 0.020 1 201 32 32 LYS HA H 4.059 0.020 1 202 32 32 LYS HB2 H 1.547 0.020 1 203 32 32 LYS HB3 H 1.547 0.020 1 204 32 32 LYS HG2 H 1.448 0.020 1 205 32 32 LYS HG3 H 1.448 0.020 1 206 32 32 LYS CA C 56.283 0.300 1 207 32 32 LYS N N 121.107 0.300 1 208 33 33 ARG H H 8.690 0.020 1 209 33 33 ARG HA H 4.269 0.020 1 210 33 33 ARG HB2 H 1.857 0.020 1 211 33 33 ARG HB3 H 1.857 0.020 1 212 33 33 ARG HG2 H 1.572 0.020 1 213 33 33 ARG HG3 H 1.572 0.020 1 214 33 33 ARG HD2 H 3.504 0.020 1 215 33 33 ARG HD3 H 3.504 0.020 1 216 33 33 ARG CA C 61.002 0.300 1 217 33 33 ARG N N 126.754 0.300 1 218 34 34 GLU H H 9.236 0.020 1 219 34 34 GLU HA H 3.857 0.020 1 220 34 34 GLU CA C 60.619 0.300 1 221 34 34 GLU N N 117.537 0.300 1 222 35 35 VAL H H 6.681 0.020 1 223 35 35 VAL HA H 3.674 0.020 1 224 35 35 VAL HB H 1.987 0.020 1 225 35 35 VAL HG1 H 0.832 0.020 1 226 35 35 VAL HG2 H 0.832 0.020 1 227 35 35 VAL CA C 65.064 0.300 1 228 35 35 VAL N N 121.054 0.300 1 229 36 36 LEU H H 8.140 0.020 1 230 36 36 LEU HA H 3.619 0.020 1 231 36 36 LEU HB2 H 1.250 0.020 1 232 36 36 LEU HB3 H 1.250 0.020 1 233 36 36 LEU CA C 58.792 0.300 1 234 36 36 LEU N N 126.417 0.300 1 235 37 37 LEU H H 8.492 0.020 1 236 37 37 LEU HA H 3.766 0.020 1 237 37 37 LEU HB2 H 1.461 0.020 1 238 37 37 LEU HB3 H 1.461 0.020 1 239 37 37 LEU HD1 H 0.693 0.020 1 240 37 37 LEU HD2 H 0.693 0.020 1 241 37 37 LEU CA C 58.911 0.300 1 242 37 37 LEU N N 120.272 0.300 1 243 38 38 VAL H H 7.508 0.020 1 244 38 38 VAL HA H 3.601 0.020 1 245 38 38 VAL HB H 2.005 0.020 1 246 38 38 VAL HG1 H 0.928 0.020 2 247 38 38 VAL HG2 H 0.693 0.020 2 248 38 38 VAL CA C 66.916 0.300 1 249 38 38 VAL N N 122.614 0.300 1 250 39 39 THR H H 7.626 0.020 1 251 39 39 THR HA H 3.678 0.020 1 252 39 39 THR HB H 3.987 0.020 1 253 39 39 THR CA C 67.812 0.300 1 254 39 39 THR N N 120.141 0.300 1 255 40 40 LEU H H 8.644 0.020 1 256 40 40 LEU HA H 3.629 0.020 1 257 40 40 LEU HB2 H 1.485 0.020 2 258 40 40 LEU HB3 H 1.312 0.020 2 259 40 40 LEU HD1 H 0.730 0.020 1 260 40 40 LEU HD2 H 0.730 0.020 1 261 40 40 LEU CA C 58.433 0.300 1 262 40 40 LEU N N 123.404 0.300 1 263 41 41 THR H H 8.169 0.020 1 264 41 41 THR HA H 3.839 0.020 1 265 41 41 THR HB H 4.223 0.020 1 266 41 41 THR HG2 H 1.107 0.020 1 267 41 41 THR CA C 67.573 0.300 1 268 41 41 THR N N 119.278 0.300 1 269 42 42 ARG H H 7.748 0.020 1 270 42 42 ARG HA H 4.004 0.020 1 271 42 42 ARG HB2 H 1.832 0.020 1 272 42 42 ARG HB3 H 1.832 0.020 1 273 42 42 ARG HG2 H 1.547 0.020 1 274 42 42 ARG HG3 H 1.547 0.020 1 275 42 42 ARG CA C 59.867 0.300 1 276 42 42 ARG N N 124.625 0.300 1 277 43 43 LEU H H 7.963 0.020 1 278 43 43 LEU HA H 3.894 0.020 1 279 43 43 LEU HB2 H 1.807 0.020 1 280 43 43 LEU HB3 H 1.807 0.020 1 281 43 43 LEU HD1 H 0.668 0.020 1 282 43 43 LEU HD2 H 0.668 0.020 1 283 43 43 LEU CA C 58.135 0.300 1 284 43 43 LEU N N 120.115 0.300 1 285 44 44 HIS H H 8.454 0.020 1 286 44 44 HIS HA H 4.407 0.020 1 287 44 44 HIS HB2 H 3.319 0.020 2 288 44 44 HIS HB3 H 2.926 0.020 2 289 44 44 HIS CA C 59.688 0.300 1 290 44 44 HIS N N 123.297 0.300 1 291 45 45 GLN H H 8.626 0.020 1 292 45 45 GLN HA H 3.821 0.020 1 293 45 45 GLN HB2 H 2.179 0.020 2 294 45 45 GLN HB3 H 2.043 0.020 2 295 45 45 GLN HG2 H 2.473 0.020 1 296 45 45 GLN HG3 H 2.473 0.020 1 297 45 45 GLN CA C 59.270 0.300 1 298 45 45 GLN N N 124.648 0.300 1 299 46 46 ARG H H 7.628 0.020 1 300 46 46 ARG HA H 4.169 0.020 1 301 46 46 ARG HB2 H 1.694 0.020 1 302 46 46 ARG HB3 H 1.694 0.020 1 303 46 46 ARG CA C 56.641 0.300 1 304 46 46 ARG N N 117.047 0.300 1 305 47 47 GLY H H 7.763 0.020 1 306 47 47 GLY HA2 H 3.986 0.020 2 307 47 47 GLY HA3 H 3.784 0.020 2 308 47 47 GLY CA C 46.128 0.300 1 309 47 47 GLY N N 109.401 0.300 1 310 48 48 VAL H H 7.787 0.020 1 311 48 48 VAL HA H 3.801 0.020 1 312 48 48 VAL HB H 1.852 0.020 1 313 48 48 VAL HG1 H 0.815 0.020 1 314 48 48 VAL HG2 H 0.815 0.020 1 315 48 48 VAL CA C 64.168 0.300 1 316 48 48 VAL N N 118.932 0.300 1 317 49 49 ILE H H 6.766 0.020 1 318 49 49 ILE HA H 5.214 0.020 1 319 49 49 ILE HB H 1.824 0.020 1 320 49 49 ILE HG2 H 0.705 0.020 1 321 49 49 ILE HD1 H 0.544 0.020 1 322 49 49 ILE CA C 58.075 0.300 1 323 49 49 ILE N N 110.494 0.300 1 324 50 50 TYR H H 9.025 0.020 1 325 50 50 TYR HA H 4.884 0.020 1 326 50 50 TYR HB2 H 2.647 0.020 1 327 50 50 TYR HB3 H 2.647 0.020 1 328 50 50 TYR CA C 55.805 0.300 1 329 50 50 TYR N N 120.330 0.300 1 330 51 51 ARG H H 8.511 0.020 1 331 51 51 ARG HA H 4.957 0.020 1 332 51 51 ARG HB2 H 1.324 0.020 1 333 51 51 ARG HB3 H 1.324 0.020 1 334 51 51 ARG HD2 H 3.133 0.020 1 335 51 51 ARG HD3 H 3.133 0.020 1 336 51 51 ARG CA C 53.834 0.300 1 337 51 51 ARG N N 120.608 0.300 1 338 52 52 LYS H H 8.324 0.020 1 339 52 52 LYS HA H 4.371 0.020 1 340 52 52 LYS HB2 H 1.785 0.020 1 341 52 52 LYS HB3 H 1.785 0.020 1 342 52 52 LYS CA C 55.626 0.300 1 343 52 52 LYS N N 121.992 0.300 1 344 53 53 TRP H H 8.457 0.020 1 345 53 53 TRP HA H 4.996 0.020 1 346 53 53 TRP HB2 H 2.951 0.020 2 347 53 53 TRP HB3 H 2.511 0.020 2 348 53 53 TRP CA C 56.462 0.300 1 349 53 53 TRP N N 121.803 0.300 1 350 54 54 ARG H H 9.555 0.020 1 351 54 54 ARG HA H 4.462 0.020 1 352 54 54 ARG HB2 H 1.565 0.020 1 353 54 54 ARG HB3 H 1.565 0.020 1 354 54 54 ARG CA C 55.088 0.300 1 355 54 54 ARG N N 127.059 0.300 1 356 55 55 HIS H H 9.019 0.020 1 357 55 55 HIS HA H 5.089 0.020 1 358 55 55 HIS HB2 H 2.983 0.020 1 359 55 55 HIS HB3 H 2.983 0.020 1 360 55 55 HIS CA C 55.984 0.300 1 361 55 55 HIS N N 127.930 0.300 1 362 56 56 PHE H H 8.707 0.020 1 363 56 56 PHE HA H 4.627 0.020 1 364 56 56 PHE HB2 H 2.867 0.020 1 365 56 56 PHE HB3 H 2.867 0.020 1 366 56 56 PHE CA C 58.195 0.300 1 367 56 56 PHE N N 125.912 0.300 1 368 57 57 SER H H 8.829 0.020 1 369 57 57 SER HA H 3.727 0.020 1 370 57 57 SER HB2 H 3.124 0.020 1 371 57 57 SER HB3 H 3.124 0.020 1 372 57 57 SER CA C 58.433 0.300 1 373 57 57 SER N N 124.434 0.300 1 374 58 58 GLY H H 8.456 0.020 1 375 58 58 GLY HA2 H 3.959 0.020 2 376 58 58 GLY HA3 H 3.519 0.020 2 377 58 58 GLY CA C 45.769 0.300 1 378 58 58 GLY N N 108.465 0.300 1 379 59 59 ARG H H 7.803 0.020 1 380 59 59 ARG HA H 4.381 0.020 1 381 59 59 ARG HB2 H 1.572 0.020 1 382 59 59 ARG HB3 H 1.572 0.020 1 383 59 59 ARG HG2 H 1.423 0.020 1 384 59 59 ARG HG3 H 1.423 0.020 1 385 59 59 ARG HD2 H 3.046 0.020 1 386 59 59 ARG HD3 H 3.046 0.020 1 387 59 59 ARG CA C 54.849 0.300 1 388 59 59 ARG N N 122.424 0.300 1 389 60 60 LYS H H 7.912 0.020 1 390 60 60 LYS HA H 5.041 0.020 1 391 60 60 LYS HB2 H 1.099 0.020 1 392 60 60 LYS HB3 H 1.099 0.020 1 393 60 60 LYS CA C 55.122 0.300 1 394 60 60 LYS N N 121.613 0.300 1 395 61 61 TYR H H 8.883 0.020 1 396 61 61 TYR HA H 4.902 0.020 1 397 61 61 TYR HB2 H 3.014 0.020 2 398 61 61 TYR HB3 H 2.469 0.020 2 399 61 61 TYR CA C 56.522 0.300 1 400 61 61 TYR N N 122.435 0.300 1 401 62 62 ARG H H 9.197 0.020 1 402 62 62 ARG HA H 3.766 0.020 1 403 62 62 ARG HB2 H 1.144 0.020 1 404 62 62 ARG HB3 H 1.144 0.020 1 405 62 62 ARG CA C 56.402 0.300 1 406 62 62 ARG N N 127.580 0.300 1 407 63 63 GLU H H 8.525 0.020 1 408 63 63 GLU HA H 4.426 0.020 1 409 63 63 GLU CA C 53.834 0.300 1 410 63 63 GLU N N 124.048 0.300 1 411 64 64 TYR H H 8.578 0.020 1 412 64 64 TYR HA H 4.536 0.020 1 413 64 64 TYR HB2 H 2.613 0.020 1 414 64 64 TYR CA C 57.358 0.300 1 415 64 64 TYR N N 121.860 0.300 1 416 65 65 CYS H H 8.313 0.020 1 417 65 65 CYS HA H 4.756 0.020 1 418 65 65 CYS HB2 H 2.466 0.020 1 419 65 65 CYS HB3 H 2.466 0.020 1 420 65 65 CYS CA C 53.177 0.300 1 421 65 65 CYS N N 119.180 0.300 1 422 66 66 LEU H H 8.917 0.020 1 423 66 66 LEU HA H 4.151 0.020 1 424 66 66 LEU HB2 H 1.217 0.020 1 425 66 66 LEU HB3 H 1.217 0.020 1 426 66 66 LEU CA C 55.805 0.300 1 427 66 66 LEU N N 125.298 0.300 1 428 67 67 LYS H H 7.966 0.020 1 429 67 67 LYS HA H 4.169 0.020 1 430 67 67 LYS HB2 H 1.217 0.020 1 431 67 67 LYS HB3 H 1.217 0.020 1 432 67 67 LYS CA C 57.478 0.300 1 433 67 67 LYS N N 126.834 0.300 1 434 68 68 HIS H H 8.648 0.020 1 435 68 68 HIS HA H 4.583 0.020 1 436 68 68 HIS HB2 H 3.079 0.020 1 437 68 68 HIS HB3 H 3.079 0.020 1 438 68 68 HIS CA C 55.566 0.300 1 439 68 68 HIS N N 122.718 0.300 1 440 69 69 ARG H H 8.334 0.020 1 441 69 69 ARG HA H 4.093 0.020 1 442 69 69 ARG HB2 H 1.602 0.020 1 443 69 69 ARG HB3 H 1.602 0.020 1 444 69 69 ARG CA C 56.940 0.300 1 445 69 69 ARG N N 125.371 0.300 1 446 70 70 ASP H H 8.400 0.020 1 447 70 70 ASP HA H 4.427 0.020 1 448 70 70 ASP HB2 H 2.493 0.020 1 449 70 70 ASP HB3 H 2.493 0.020 1 450 70 70 ASP CA C 54.908 0.300 1 451 70 70 ASP N N 123.332 0.300 1 452 71 71 GLU H H 8.300 0.020 1 453 71 71 GLU HA H 4.077 0.020 1 454 71 71 GLU HB2 H 2.115 0.020 2 455 71 71 GLU HB3 H 1.859 0.020 2 456 71 71 GLU CA C 57.484 0.300 1 457 71 71 GLU N N 123.365 0.300 1 458 72 72 LEU H H 8.038 0.020 1 459 72 72 LEU HA H 4.114 0.020 1 460 72 72 LEU HB2 H 1.474 0.020 1 461 72 72 LEU HB3 H 1.474 0.020 1 462 72 72 LEU CA C 55.865 0.300 1 463 72 72 LEU N N 123.444 0.300 1 464 73 73 ALA H H 7.890 0.020 1 465 73 73 ALA HA H 4.041 0.020 1 466 73 73 ALA HB H 1.217 0.020 1 467 73 73 ALA CA C 53.475 0.300 1 468 73 73 ALA N N 125.204 0.300 1 469 74 74 ASP H H 7.980 0.020 1 470 74 74 ASP HA H 4.407 0.020 1 471 74 74 ASP HB2 H 2.556 0.020 1 472 74 74 ASP HB3 H 2.556 0.020 1 473 74 74 ASP CA C 54.790 0.300 1 474 74 74 ASP N N 120.369 0.300 1 475 75 75 LEU H H 7.902 0.020 1 476 75 75 LEU HA H 3.978 0.020 1 477 75 75 LEU HB2 H 1.474 0.020 1 478 75 75 LEU HB3 H 1.474 0.020 1 479 75 75 LEU CA C 56.343 0.300 1 480 75 75 LEU N N 123.629 0.300 1 481 76 76 GLU H H 7.994 0.020 1 482 76 76 GLU HA H 3.949 0.020 1 483 76 76 GLU HB2 H 2.005 0.020 2 484 76 76 GLU HB3 H 1.712 0.020 2 485 76 76 GLU CA C 57.239 0.300 1 486 76 76 GLU N N 120.501 0.300 1 487 77 77 HIS H H 7.959 0.020 1 488 77 77 HIS HA H 4.399 0.020 1 489 77 77 HIS HB2 H 2.959 0.020 1 490 77 77 HIS HB3 H 2.959 0.020 1 491 77 77 HIS CA C 56.044 0.300 1 492 77 77 HIS N N 119.010 0.300 1 stop_ save_