data_34024 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Gp5.7 mutant L42A ; _BMRB_accession_number 34024 _BMRB_flat_file_name bmr34024.str _Entry_type original _Submission_date 2016-07-07 _Accession_date 2016-07-07 _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 Liu B. . . 2 Matthews S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 350 "13C chemical shifts" 272 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-11 original BMRB . stop_ _Original_release_date 2017-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gp5.7 mutant L42A ; _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 Liu B. . . 2 Shadrin A. . . 3 Sheppard C. . . 4 Mekler V. . . 5 Xu Y. . . 6 Severinov K. . . 7 Matthews S. . . 8 Wigneshweraraj S. . . stop_ _Journal_abbreviation 'to be published' _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_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; A bacteriophage transcription regulator inhibits bacterial transcription initiation by sigma factor displacement. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24482445 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu B. . . 2 Shadrin A. . . 3 Sheppard C. . . 4 Mekler V. . . 5 Xu Y. . . 6 Severinov K. . . 7 Matthews S. . . 8 Wigneshweraraj S. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full . _Journal_volume 42 _Journal_issue . _Journal_CSD 0389 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 4294 _Page_last 4305 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fusion protein 5.5/5.7' _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 7379.427 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MSDYLKVLQAIKSCPKTFQS NYVRNNASLVAEAASRGHIS CATTSGRNGGAWEITASGTR FLKRMGGCV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 MET 2 17 SER 3 18 ASP 4 19 TYR 5 20 LEU 6 21 LYS 7 22 VAL 8 23 LEU 9 24 GLN 10 25 ALA 11 26 ILE 12 27 LYS 13 28 SER 14 29 CYS 15 30 PRO 16 31 LYS 17 32 THR 18 33 PHE 19 34 GLN 20 35 SER 21 36 ASN 22 37 TYR 23 38 VAL 24 39 ARG 25 40 ASN 26 41 ASN 27 42 ALA 28 43 SER 29 44 LEU 30 45 VAL 31 46 ALA 32 47 GLU 33 48 ALA 34 49 ALA 35 50 SER 36 51 ARG 37 52 GLY 38 53 HIS 39 54 ILE 40 55 SER 41 56 CYS 42 57 ALA 43 58 THR 44 59 THR 45 60 SER 46 61 GLY 47 62 ARG 48 63 ASN 49 64 GLY 50 65 GLY 51 66 ALA 52 67 TRP 53 68 GLU 54 69 ILE 55 70 THR 56 71 ALA 57 72 SER 58 73 GLY 59 74 THR 60 75 ARG 61 76 PHE 62 77 LEU 63 78 LYS 64 79 ARG 65 80 MET 66 81 GLY 67 82 GLY 68 83 CYS 69 84 VAL 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 _Gene_mnemonic $entity_1 'Enterobacteria phage T7' 10760 Viruses . T7virus 'Escherichia virus T7' 5.5 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 '300 mM NA sodium chloride, 50 mM NA sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . 'sodium chloride' 300 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 pH 6 . pH pressure 1 . bar temperature 298 . 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 water C 13 protons ppm 4.78 internal indirect . . . 0.25144953 water H 1 protons ppm 4.78 internal indirect . . . 1.0 water N 15 protons ppm 4.78 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 HSQC '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HBHA(CO)NH' 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 16 1 MET H H 8.431 . . 2 16 1 MET HA H 4.506 . . 3 16 1 MET HB2 H 2.274 . . 4 16 1 MET HB3 H 2.180 . . 5 16 1 MET HG2 H 2.754 . . 6 16 1 MET HG3 H 2.616 . . 7 16 1 MET C C 177.611 . . 8 16 1 MET CA C 57.229 . . 9 16 1 MET CB C 31.179 . . 10 16 1 MET CG C 32.000 . . 11 16 1 MET N N 120.175 . . 12 17 2 SER H H 8.292 . . 13 17 2 SER HA H 4.194 . . 14 17 2 SER HB2 H 4.023 . . 15 17 2 SER HB3 H 4.023 . . 16 17 2 SER C C 177.595 . . 17 17 2 SER CA C 61.850 . . 18 17 2 SER CB C 62.793 . . 19 17 2 SER N N 114.450 . . 20 18 3 ASP H H 8.136 . . 21 18 3 ASP HA H 4.421 . . 22 18 3 ASP HB2 H 2.847 . . 23 18 3 ASP HB3 H 2.668 . . 24 18 3 ASP C C 178.179 . . 25 18 3 ASP CA C 57.346 . . 26 18 3 ASP CB C 40.424 . . 27 18 3 ASP N N 121.546 . . 28 19 4 TYR H H 8.440 . . 29 19 4 TYR HA H 3.928 . . 30 19 4 TYR HB2 H 3.273 . . 31 19 4 TYR HB3 H 2.825 . . 32 19 4 TYR HD1 H 6.972 . . 33 19 4 TYR HD2 H 6.972 . . 34 19 4 TYR HE1 H 6.533 . . 35 19 4 TYR HE2 H 6.533 . . 36 19 4 TYR C C 177.144 . . 37 19 4 TYR CA C 62.794 . . 38 19 4 TYR CB C 39.146 . . 39 19 4 TYR CD1 C 132.130 . . 40 19 4 TYR CD2 C 132.130 . . 41 19 4 TYR CE1 C 117.870 . . 42 19 4 TYR CE2 C 117.870 . . 43 19 4 TYR N N 122.269 . . 44 20 5 LEU H H 8.666 . . 45 20 5 LEU HA H 3.887 . . 46 20 5 LEU HB2 H 2.000 . . 47 20 5 LEU HB3 H 1.411 . . 48 20 5 LEU HG H 2.169 . . 49 20 5 LEU HD1 H 0.984 . . 50 20 5 LEU HD2 H 0.883 . . 51 20 5 LEU C C 179.330 . . 52 20 5 LEU CA C 57.909 . . 53 20 5 LEU CB C 41.325 . . 54 20 5 LEU CG C 27.000 . . 55 20 5 LEU CD1 C 23.780 . . 56 20 5 LEU CD2 C 26.300 . . 57 20 5 LEU N N 117.290 . . 58 21 6 LYS H H 7.645 . . 59 21 6 LYS HA H 4.017 . . 60 21 6 LYS HB2 H 2.051 . . 61 21 6 LYS HB3 H 1.950 . . 62 21 6 LYS HG2 H 1.758 . . 63 21 6 LYS HG3 H 1.513 . . 64 21 6 LYS HD2 H 1.755 . . 65 21 6 LYS HD3 H 1.753 . . 66 21 6 LYS HE2 H 3.018 . . 67 21 6 LYS HE3 H 3.018 . . 68 21 6 LYS C C 179.748 . . 69 21 6 LYS CA C 60.250 . . 70 21 6 LYS CB C 32.380 . . 71 21 6 LYS CG C 25.900 . . 72 21 6 LYS CD C 29.548 . . 73 21 6 LYS CE C 42.264 . . 74 21 6 LYS N N 117.950 . . 75 22 7 VAL H H 7.466 . . 76 22 7 VAL HA H 4.386 . . 77 22 7 VAL HB H 2.116 . . 78 22 7 VAL HG1 H 0.691 . . 79 22 7 VAL HG2 H 1.024 . . 80 22 7 VAL C C 177.862 . . 81 22 7 VAL CA C 64.900 . . 82 22 7 VAL CB C 31.111 . . 83 22 7 VAL CG1 C 21.020 . . 84 22 7 VAL CG2 C 23.395 . . 85 22 7 VAL N N 122.173 . . 86 23 8 LEU H H 7.646 . . 87 23 8 LEU HA H 3.710 . . 88 23 8 LEU HB2 H 1.847 . . 89 23 8 LEU HB3 H 1.239 . . 90 23 8 LEU HG H 1.368 . . 91 23 8 LEU HD1 H 0.588 . . 92 23 8 LEU HD2 H 0.812 . . 93 23 8 LEU C C 178.896 . . 94 23 8 LEU CA C 58.166 . . 95 23 8 LEU CB C 41.558 . . 96 23 8 LEU CG C 26.470 . . 97 23 8 LEU CD1 C 23.146 . . 98 23 8 LEU CD2 C 26.273 . . 99 23 8 LEU N N 117.764 . . 100 24 9 GLN H H 8.539 . . 101 24 9 GLN HA H 3.804 . . 102 24 9 GLN HB2 H 2.181 . . 103 24 9 GLN HB3 H 2.065 . . 104 24 9 GLN HG2 H 2.437 . . 105 24 9 GLN HG3 H 2.371 . . 106 24 9 GLN C C 178.479 . . 107 24 9 GLN CA C 59.155 . . 108 24 9 GLN CB C 28.675 . . 109 24 9 GLN CG C 34.139 . . 110 24 9 GLN N N 117.100 . . 111 25 10 ALA H H 8.138 . . 112 25 10 ALA HA H 4.010 . . 113 25 10 ALA HB H 1.352 . . 114 25 10 ALA C C 180.699 . . 115 25 10 ALA CA C 55.310 . . 116 25 10 ALA CB C 18.435 . . 117 25 10 ALA N N 123.675 . . 118 26 11 ILE H H 8.024 . . 119 26 11 ILE HA H 3.775 . . 120 26 11 ILE HB H 1.710 . . 121 26 11 ILE HG12 H 0.907 . . 122 26 11 ILE HG13 H 1.837 . . 123 26 11 ILE HG2 H 0.894 . . 124 26 11 ILE HD1 H 0.700 . . 125 26 11 ILE C C 177.762 . . 126 26 11 ILE CA C 64.299 . . 127 26 11 ILE CB C 38.054 . . 128 26 11 ILE CG1 C 30.900 . . 129 26 11 ILE CG2 C 17.514 . . 130 26 11 ILE CD1 C 14.140 . . 131 26 11 ILE N N 119.222 . . 132 27 12 LYS H H 8.565 . . 133 27 12 LYS HA H 3.967 . . 134 27 12 LYS HB2 H 1.970 . . 135 27 12 LYS HB3 H 1.742 . . 136 27 12 LYS HG2 H 1.390 . . 137 27 12 LYS HG3 H 1.393 . . 138 27 12 LYS HD2 H 1.600 . . 139 27 12 LYS HD3 H 1.600 . . 140 27 12 LYS HE2 H 3.070 . . 141 27 12 LYS HE3 H 3.070 . . 142 27 12 LYS C C 178.312 . . 143 27 12 LYS CA C 59.337 . . 144 27 12 LYS CB C 32.446 . . 145 27 12 LYS CG C 25.021 . . 146 27 12 LYS CD C 30.021 . . 147 27 12 LYS CE C 42.426 . . 148 27 12 LYS N N 121.057 . . 149 28 13 SER H H 7.890 . . 150 28 13 SER HA H 4.187 . . 151 28 13 SER HB2 H 3.986 . . 152 28 13 SER HB3 H 3.986 . . 153 28 13 SER C C 175.308 . . 154 28 13 SER CA C 61.737 . . 155 28 13 SER CB C 64.000 . . 156 28 13 SER N N 112.526 . . 157 29 14 CYS H H 7.599 . . 158 29 14 CYS HA H 4.698 . . 159 29 14 CYS HB2 H 2.913 . . 160 29 14 CYS HB3 H 2.669 . . 161 29 14 CYS C C 170.085 . . 162 29 14 CYS CA C 57.479 . . 163 29 14 CYS CB C 28.274 . . 164 29 14 CYS N N 120.102 . . 165 32 17 THR HA H 4.534 . . 166 32 17 THR HB H 4.646 . . 167 32 17 THR HG2 H 1.348 . . 168 32 17 THR CA C 61.893 . . 169 32 17 THR CB C 70.040 . . 170 32 17 THR CG2 C 22.394 . . 171 33 18 PHE H H 8.056 . . 172 33 18 PHE HA H 4.590 . . 173 33 18 PHE HB2 H 3.309 . . 174 33 18 PHE HB3 H 3.138 . . 175 33 18 PHE HD1 H 6.990 . . 176 33 18 PHE HD2 H 6.990 . . 177 33 18 PHE HE1 H 6.495 . . 178 33 18 PHE HE2 H 6.495 . . 179 33 18 PHE CA C 58.509 . . 180 33 18 PHE CB C 37.920 . . 181 33 18 PHE CD1 C 129.750 . . 182 33 18 PHE CD2 C 129.750 . . 183 33 18 PHE CE1 C 130.870 . . 184 33 18 PHE CE2 C 130.870 . . 185 33 18 PHE N N 120.594 . . 186 34 19 GLN H H 8.144 . . 187 34 19 GLN HA H 4.510 . . 188 34 19 GLN HB2 H 2.321 . . 189 34 19 GLN HB3 H 2.063 . . 190 34 19 GLN HG2 H 2.450 . . 191 34 19 GLN HG3 H 2.450 . . 192 34 19 GLN C C 175.759 . . 193 34 19 GLN CA C 55.744 . . 194 34 19 GLN CB C 28.274 . . 195 34 19 GLN CG C 34.056 . . 196 34 19 GLN N N 113.996 . . 197 35 20 SER H H 7.721 . . 198 35 20 SER HA H 4.282 . . 199 35 20 SER HB2 H 4.383 . . 200 35 20 SER HB3 H 4.383 . . 201 35 20 SER C C 175.308 . . 202 35 20 SER CA C 59.280 . . 203 35 20 SER CB C 64.900 . . 204 35 20 SER N N 116.576 . . 205 36 21 ASN H H 7.612 . . 206 36 21 ASN HA H 4.746 . . 207 36 21 ASN HB2 H 2.870 . . 208 36 21 ASN HB3 H 2.767 . . 209 36 21 ASN CA C 53.450 . . 210 36 21 ASN CB C 39.000 . . 211 36 21 ASN N N 113.000 . . 212 37 22 TYR H H 6.910 . . 213 37 22 TYR HA H 4.001 . . 214 37 22 TYR HB2 H 3.415 . . 215 37 22 TYR HB3 H 2.730 . . 216 37 22 TYR HD1 H 6.869 . . 217 37 22 TYR HD2 H 6.869 . . 218 37 22 TYR HE1 H 6.621 . . 219 37 22 TYR HE2 H 6.621 . . 220 37 22 TYR C C 178.212 . . 221 37 22 TYR CA C 62.921 . . 222 37 22 TYR CB C 39.234 . . 223 37 22 TYR CD1 C 132.600 . . 224 37 22 TYR CD2 C 132.600 . . 225 37 22 TYR CE1 C 118.000 . . 226 37 22 TYR CE2 C 118.000 . . 227 37 22 TYR N N 112.100 . . 228 38 23 VAL H H 7.590 . . 229 38 23 VAL HA H 3.400 . . 230 38 23 VAL HB H 2.310 . . 231 38 23 VAL HG1 H 1.124 . . 232 38 23 VAL HG2 H 1.226 . . 233 38 23 VAL C C 177.344 . . 234 38 23 VAL CA C 66.250 . . 235 38 23 VAL CB C 31.378 . . 236 38 23 VAL CG1 C 22.087 . . 237 38 23 VAL CG2 C 24.552 . . 238 38 23 VAL N N 117.937 . . 239 39 24 ARG H H 7.763 . . 240 39 24 ARG HA H 4.023 . . 241 39 24 ARG HB2 H 1.921 . . 242 39 24 ARG HB3 H 1.877 . . 243 39 24 ARG HG2 H 1.635 . . 244 39 24 ARG HG3 H 1.635 . . 245 39 24 ARG HD2 H 3.250 . . 246 39 24 ARG HD3 H 3.248 . . 247 39 24 ARG C C 179.481 . . 248 39 24 ARG CA C 59.537 . . 249 39 24 ARG CB C 30.015 . . 250 39 24 ARG CG C 27.770 . . 251 39 24 ARG CD C 43.408 . . 252 39 24 ARG N N 118.513 . . 253 40 25 ASN H H 8.403 . . 254 40 25 ASN HA H 4.556 . . 255 40 25 ASN HB2 H 2.744 . . 256 40 25 ASN HB3 H 2.663 . . 257 40 25 ASN C C 175.609 . . 258 40 25 ASN CA C 54.609 . . 259 40 25 ASN CB C 38.421 . . 260 40 25 ASN N N 115.912 . . 261 41 26 ASN H H 7.342 . . 262 41 26 ASN HA H 5.125 . . 263 41 26 ASN HB2 H 2.636 . . 264 41 26 ASN HB3 H 2.002 . . 265 41 26 ASN C C 175.542 . . 266 41 26 ASN CA C 52.673 . . 267 41 26 ASN CB C 39.122 . . 268 41 26 ASN N N 117.725 . . 269 42 27 ALA H H 6.978 . . 270 42 27 ALA HA H 3.917 . . 271 42 27 ALA HB H 1.525 . . 272 42 27 ALA C C 180.398 . . 273 42 27 ALA CA C 57.048 . . 274 42 27 ALA CB C 19.260 . . 275 42 27 ALA N N 122.954 . . 276 43 28 SER H H 8.767 . . 277 43 28 SER HA H 4.229 . . 278 43 28 SER HB2 H 3.950 . . 279 43 28 SER HB3 H 3.950 . . 280 43 28 SER C C 177.344 . . 281 43 28 SER CA C 62.364 . . 282 43 28 SER CB C 62.279 . . 283 43 28 SER N N 113.570 . . 284 44 29 LEU H H 7.591 . . 285 44 29 LEU HA H 4.388 . . 286 44 29 LEU HB2 H 1.927 . . 287 44 29 LEU HB3 H 1.454 . . 288 44 29 LEU HG H 1.853 . . 289 44 29 LEU HD1 H 0.973 . . 290 44 29 LEU HD2 H 0.968 . . 291 44 29 LEU C C 178.596 . . 292 44 29 LEU CA C 57.667 . . 293 44 29 LEU CB C 42.760 . . 294 44 29 LEU CG C 27.379 . . 295 44 29 LEU CD1 C 23.764 . . 296 44 29 LEU CD2 C 23.764 . . 297 44 29 LEU N N 124.092 . . 298 45 30 VAL H H 8.029 . . 299 45 30 VAL HA H 3.115 . . 300 45 30 VAL HB H 1.834 . . 301 45 30 VAL HG1 H -0.005 . . 302 45 30 VAL HG2 H 0.724 . . 303 45 30 VAL C C 175.308 . . 304 45 30 VAL CA C 66.548 . . 305 45 30 VAL CB C 31.150 . . 306 45 30 VAL CG1 C 19.869 . . 307 45 30 VAL CG2 C 23.239 . . 308 45 30 VAL N N 120.120 . . 309 46 31 ALA H H 8.018 . . 310 46 31 ALA HA H 3.932 . . 311 46 31 ALA HB H 1.438 . . 312 46 31 ALA C C 181.183 . . 313 46 31 ALA CA C 54.909 . . 314 46 31 ALA CB C 17.642 . . 315 46 31 ALA N N 120.325 . . 316 47 32 GLU H H 7.865 . . 317 47 32 GLU HA H 4.017 . . 318 47 32 GLU HB2 H 2.310 . . 319 47 32 GLU HB3 H 2.262 . . 320 47 32 GLU HG2 H 2.210 . . 321 47 32 GLU HG3 H 2.031 . . 322 47 32 GLU C C 178.362 . . 323 47 32 GLU CA C 59.451 . . 324 47 32 GLU CB C 29.176 . . 325 47 32 GLU CG C 35.417 . . 326 47 32 GLU N N 120.797 . . 327 48 33 ALA H H 8.493 . . 328 48 33 ALA HA H 5.116 . . 329 48 33 ALA HB H 1.270 . . 330 48 33 ALA C C 180.799 . . 331 48 33 ALA CA C 54.342 . . 332 48 33 ALA CB C 17.728 . . 333 48 33 ALA N N 123.163 . . 334 49 34 ALA H H 8.437 . . 335 49 34 ALA HA H 4.147 . . 336 49 34 ALA HB H 1.210 . . 337 49 34 ALA C C 182.067 . . 338 49 34 ALA CA C 54.743 . . 339 49 34 ALA CB C 17.728 . . 340 49 34 ALA N N 122.638 . . 341 50 35 SER H H 8.261 . . 342 50 35 SER HA H 4.210 . . 343 50 35 SER HB2 H 4.030 . . 344 50 35 SER HB3 H 4.030 . . 345 50 35 SER C C 176.460 . . 346 50 35 SER CA C 61.551 . . 347 50 35 SER CB C 62.790 . . 348 50 35 SER N N 117.115 . . 349 51 36 ARG H H 7.839 . . 350 51 36 ARG HA H 4.055 . . 351 51 36 ARG HB2 H 1.200 . . 352 51 36 ARG HB3 H 0.961 . . 353 51 36 ARG HG2 H 1.363 . . 354 51 36 ARG HG3 H 1.739 . . 355 51 36 ARG HD2 H 2.764 . . 356 51 36 ARG HD3 H 2.941 . . 357 51 36 ARG C C 176.393 . . 358 51 36 ARG CA C 56.679 . . 359 51 36 ARG CB C 30.444 . . 360 51 36 ARG CG C 27.525 . . 361 51 36 ARG CD C 43.281 . . 362 51 36 ARG N N 118.003 . . 363 52 37 GLY H H 7.806 . . 364 52 37 GLY HA2 H 4.143 . . 365 52 37 GLY HA3 H 4.137 . . 366 52 37 GLY C C 175.292 . . 367 52 37 GLY CA C 45.464 . . 368 52 37 GLY N N 106.332 . . 369 53 38 HIS H H 8.255 . . 370 53 38 HIS HA H 4.356 . . 371 53 38 HIS HB2 H 3.070 . . 372 53 38 HIS HB3 H 3.070 . . 373 53 38 HIS HD2 H 7.197 . . 374 53 38 HIS C C 174.491 . . 375 53 38 HIS CA C 56.044 . . 376 53 38 HIS CB C 33.656 . . 377 53 38 HIS CD2 C 120.000 . . 378 53 38 HIS N N 119.887 . . 379 54 39 ILE H H 7.237 . . 380 54 39 ILE HA H 5.450 . . 381 54 39 ILE HB H 2.019 . . 382 54 39 ILE HG12 H 1.082 . . 383 54 39 ILE HG13 H 0.458 . . 384 54 39 ILE HG2 H 0.750 . . 385 54 39 ILE HD1 H 0.162 . . 386 54 39 ILE C C 174.073 . . 387 54 39 ILE CA C 59.451 . . 388 54 39 ILE CB C 42.159 . . 389 54 39 ILE CG1 C 23.395 . . 390 54 39 ILE CG2 C 17.725 . . 391 54 39 ILE CD1 C 14.662 . . 392 54 39 ILE N N 108.548 . . 393 55 40 SER H H 9.748 . . 394 55 40 SER HA H 5.076 . . 395 55 40 SER HB2 H 3.961 . . 396 55 40 SER HB3 H 3.666 . . 397 55 40 SER C C 172.872 . . 398 55 40 SER CA C 57.179 . . 399 55 40 SER CB C 65.506 . . 400 55 40 SER N N 114.951 . . 401 56 41 CYS H H 8.743 . . 402 56 41 CYS HA H 4.890 . . 403 56 41 CYS HB2 H 2.400 . . 404 56 41 CYS HB3 H 2.065 . . 405 56 41 CYS C C 174.374 . . 406 56 41 CYS CA C 57.166 . . 407 56 41 CYS CB C 28.020 . . 408 56 41 CYS N N 121.588 . . 409 57 42 ALA H H 8.732 . . 410 57 42 ALA HA H 4.507 . . 411 57 42 ALA HB H 1.338 . . 412 57 42 ALA C C 177.812 . . 413 57 42 ALA CA C 52.083 . . 414 57 42 ALA CB C 20.000 . . 415 57 42 ALA N N 129.254 . . 416 58 43 THR H H 8.365 . . 417 58 43 THR HA H 4.449 . . 418 58 43 THR HB H 4.297 . . 419 58 43 THR HG2 H 1.196 . . 420 58 43 THR C C 175.075 . . 421 58 43 THR CA C 61.660 . . 422 58 43 THR CB C 69.800 . . 423 58 43 THR CG2 C 21.647 . . 424 58 43 THR N N 113.782 . . 425 59 44 THR H H 8.168 . . 426 59 44 THR HA H 4.377 . . 427 59 44 THR HB H 4.266 . . 428 59 44 THR HG2 H 1.180 . . 429 59 44 THR C C 174.808 . . 430 59 44 THR CA C 61.670 . . 431 59 44 THR CB C 69.900 . . 432 59 44 THR CG2 C 21.643 . . 433 59 44 THR N N 115.436 . . 434 60 45 SER H H 8.342 . . 435 60 45 SER HA H 4.388 . . 436 60 45 SER HB2 H 3.876 . . 437 60 45 SER HB3 H 3.876 . . 438 60 45 SER C C 175.125 . . 439 60 45 SER CA C 58.789 . . 440 60 45 SER CB C 63.811 . . 441 60 45 SER N N 117.261 . . 442 61 46 GLY H H 8.391 . . 443 61 46 GLY HA2 H 4.031 . . 444 61 46 GLY HA3 H 3.897 . . 445 61 46 GLY C C 174.407 . . 446 61 46 GLY CA C 45.397 . . 447 61 46 GLY N N 110.760 . . 448 62 47 ARG H H 8.115 . . 449 62 47 ARG HA H 4.335 . . 450 62 47 ARG HB2 H 1.877 . . 451 62 47 ARG HB3 H 1.835 . . 452 62 47 ARG HG2 H 1.617 . . 453 62 47 ARG HG3 H 1.668 . . 454 62 47 ARG HD2 H 3.250 . . 455 62 47 ARG HD3 H 3.248 . . 456 62 47 ARG C C 176.326 . . 457 62 47 ARG CA C 56.281 . . 458 62 47 ARG CB C 30.664 . . 459 62 47 ARG CG C 27.179 . . 460 62 47 ARG CD C 43.434 . . 461 62 47 ARG N N 120.160 . . 462 63 48 ASN H H 8.458 . . 463 63 48 ASN HA H 4.723 . . 464 63 48 ASN HB2 H 2.867 . . 465 63 48 ASN HB3 H 2.778 . . 466 63 48 ASN C C 175.509 . . 467 63 48 ASN CA C 54.042 . . 468 63 48 ASN CB C 38.910 . . 469 63 48 ASN N N 118.548 . . 470 64 49 GLY H H 8.132 . . 471 64 49 GLY HA2 H 3.917 . . 472 64 49 GLY HA3 H 3.917 . . 473 64 49 GLY C C 174.023 . . 474 64 49 GLY CA C 45.430 . . 475 64 49 GLY N N 108.878 . . 476 65 50 GLY H H 7.877 . . 477 65 50 GLY HA2 H 3.561 . . 478 65 50 GLY HA3 H 3.324 . . 479 65 50 GLY C C 172.204 . . 480 65 50 GLY CA C 44.900 . . 481 65 50 GLY N N 108.350 . . 482 66 51 ALA H H 7.461 . . 483 66 51 ALA HA H 4.354 . . 484 66 51 ALA HB H 1.000 . . 485 66 51 ALA C C 175.308 . . 486 66 51 ALA CA C 50.787 . . 487 66 51 ALA CB C 21.892 . . 488 66 51 ALA N N 121.531 . . 489 67 52 TRP H H 8.786 . . 490 67 52 TRP HA H 5.016 . . 491 67 52 TRP HB2 H 3.060 . . 492 67 52 TRP HB3 H 3.060 . . 493 67 52 TRP HD1 H 7.091 . . 494 67 52 TRP HE1 H 10.080 . . 495 67 52 TRP HE3 H 7.205 . . 496 67 52 TRP HZ2 H 7.216 . . 497 67 52 TRP HH2 H 6.990 . . 498 67 52 TRP C C 174.824 . . 499 67 52 TRP CA C 56.344 . . 500 67 52 TRP CB C 32.121 . . 501 67 52 TRP CD1 C 125.600 . . 502 67 52 TRP CD2 C 120.000 . . 503 67 52 TRP CE3 C 120.000 . . 504 67 52 TRP CZ2 C 114.500 . . 505 67 52 TRP CH2 C 124.800 . . 506 67 52 TRP N N 121.254 . . 507 67 52 TRP NE1 N 129.250 . . 508 68 53 GLU H H 9.038 . . 509 68 53 GLU HA H 5.016 . . 510 68 53 GLU HB2 H 2.000 . . 511 68 53 GLU HB3 H 2.000 . . 512 68 53 GLU HG2 H 2.286 . . 513 68 53 GLU HG3 H 2.194 . . 514 68 53 GLU C C 175.609 . . 515 68 53 GLU CA C 53.474 . . 516 68 53 GLU CB C 34.091 . . 517 68 53 GLU CG C 35.797 . . 518 68 53 GLU N N 118.683 . . 519 69 54 ILE H H 9.341 . . 520 69 54 ILE HA H 4.766 . . 521 69 54 ILE HB H 1.478 . . 522 69 54 ILE HG12 H 1.667 . . 523 69 54 ILE HG13 H 2.123 . . 524 69 54 ILE HG2 H 0.907 . . 525 69 54 ILE HD1 H 0.932 . . 526 69 54 ILE C C 174.925 . . 527 69 54 ILE CA C 60.798 . . 528 69 54 ILE CB C 41.039 . . 529 69 54 ILE CG1 C 29.800 . . 530 69 54 ILE CG2 C 17.979 . . 531 69 54 ILE CD1 C 15.423 . . 532 69 54 ILE N N 124.261 . . 533 70 55 THR H H 7.774 . . 534 70 55 THR HA H 4.836 . . 535 70 55 THR HB H 4.910 . . 536 70 55 THR HG2 H 1.120 . . 537 70 55 THR C C 176.160 . . 538 70 55 THR CA C 59.885 . . 539 70 55 THR CB C 72.131 . . 540 70 55 THR CG2 C 21.905 . . 541 70 55 THR N N 116.262 . . 542 71 56 ALA H H 9.175 . . 543 71 56 ALA HA H 4.297 . . 544 71 56 ALA HB H 1.578 . . 545 71 56 ALA C C 180.982 . . 546 71 56 ALA CA C 55.744 . . 547 71 56 ALA CB C 17.898 . . 548 71 56 ALA N N 124.659 . . 549 72 57 SER H H 8.681 . . 550 72 57 SER HA H 4.300 . . 551 72 57 SER HB2 H 4.030 . . 552 72 57 SER HB3 H 4.117 . . 553 72 57 SER C C 180.966 . . 554 72 57 SER CA C 61.063 . . 555 72 57 SER CB C 62.500 . . 556 72 57 SER N N 113.888 . . 557 73 58 GLY H H 8.600 . . 558 73 58 GLY HA2 H 4.403 . . 559 73 58 GLY HA3 H 3.430 . . 560 73 58 GLY C C 175.125 . . 561 73 58 GLY CA C 47.033 . . 562 73 58 GLY N N 113.658 . . 563 74 59 THR H H 8.731 . . 564 74 59 THR HA H 3.789 . . 565 74 59 THR HB H 4.373 . . 566 74 59 THR HG2 H 1.226 . . 567 74 59 THR C C 175.108 . . 568 74 59 THR CA C 67.391 . . 569 74 59 THR CB C 68.533 . . 570 74 59 THR CG2 C 22.261 . . 571 74 59 THR N N 120.067 . . 572 75 60 ARG H H 8.081 . . 573 75 60 ARG HA H 4.057 . . 574 75 60 ARG HB2 H 2.018 . . 575 75 60 ARG HB3 H 1.939 . . 576 75 60 ARG HG2 H 1.652 . . 577 75 60 ARG HG3 H 1.652 . . 578 75 60 ARG HD2 H 3.357 . . 579 75 60 ARG HD3 H 3.357 . . 580 75 60 ARG C C 178.346 . . 581 75 60 ARG CA C 59.794 . . 582 75 60 ARG CB C 30.511 . . 583 75 60 ARG CG C 28.113 . . 584 75 60 ARG CD C 43.725 . . 585 75 60 ARG N N 122.035 . . 586 76 61 PHE H H 8.232 . . 587 76 61 PHE HA H 4.107 . . 588 76 61 PHE HB2 H 2.944 . . 589 76 61 PHE HB3 H 2.638 . . 590 76 61 PHE HD1 H 7.075 . . 591 76 61 PHE HD2 H 7.075 . . 592 76 61 PHE HE1 H 7.466 . . 593 76 61 PHE HE2 H 7.466 . . 594 76 61 PHE HZ H 6.500 . . 595 76 61 PHE C C 176.910 . . 596 76 61 PHE CA C 62.533 . . 597 76 61 PHE CB C 39.189 . . 598 76 61 PHE CD1 C 132.100 . . 599 76 61 PHE CD2 C 132.100 . . 600 76 61 PHE CE1 C 131.750 . . 601 76 61 PHE CE2 C 131.750 . . 602 76 61 PHE N N 122.191 . . 603 77 62 LEU H H 8.217 . . 604 77 62 LEU HA H 3.787 . . 605 77 62 LEU HB2 H 1.808 . . 606 77 62 LEU HB3 H 1.707 . . 607 77 62 LEU HG H 1.651 . . 608 77 62 LEU HD1 H 0.877 . . 609 77 62 LEU HD2 H 0.877 . . 610 77 62 LEU C C 179.364 . . 611 77 62 LEU CA C 58.333 . . 612 77 62 LEU CB C 42.727 . . 613 77 62 LEU CG C 26.844 . . 614 77 62 LEU CD1 C 25.020 . . 615 77 62 LEU CD2 C 25.009 . . 616 77 62 LEU N N 118.621 . . 617 78 63 LYS H H 7.898 . . 618 78 63 LYS HA H 4.037 . . 619 78 63 LYS HB2 H 1.928 . . 620 78 63 LYS HB3 H 1.928 . . 621 78 63 LYS HG2 H 1.513 . . 622 78 63 LYS HG3 H 1.513 . . 623 78 63 LYS HD2 H 1.684 . . 624 78 63 LYS HD3 H 1.684 . . 625 78 63 LYS HE2 H 3.000 . . 626 78 63 LYS HE3 H 3.000 . . 627 78 63 LYS C C 179.447 . . 628 78 63 LYS CA C 59.520 . . 629 78 63 LYS CB C 32.580 . . 630 78 63 LYS CG C 25.374 . . 631 78 63 LYS CD C 29.391 . . 632 78 63 LYS CE C 42.264 . . 633 78 63 LYS N N 118.432 . . 634 79 64 ARG H H 8.200 . . 635 79 64 ARG HA H 4.099 . . 636 79 64 ARG HB2 H 1.898 . . 637 79 64 ARG HB3 H 1.786 . . 638 79 64 ARG HG2 H 1.667 . . 639 79 64 ARG HG3 H 1.682 . . 640 79 64 ARG HD2 H 3.202 . . 641 79 64 ARG HD3 H 3.202 . . 642 79 64 ARG C C 178.279 . . 643 79 64 ARG CA C 58.789 . . 644 79 64 ARG CB C 30.377 . . 645 79 64 ARG CG C 27.474 . . 646 79 64 ARG CD C 43.908 . . 647 79 64 ARG N N 119.687 . . 648 80 65 MET H H 7.937 . . 649 80 65 MET HA H 4.500 . . 650 80 65 MET HB2 H 1.822 . . 651 80 65 MET HB3 H 1.822 . . 652 80 65 MET HG2 H 1.972 . . 653 80 65 MET HG3 H 1.657 . . 654 80 65 MET C C 177.344 . . 655 80 65 MET CA C 54.142 . . 656 80 65 MET CB C 31.491 . . 657 80 65 MET CG C 31.400 . . 658 80 65 MET N N 115.007 . . 659 81 66 GLY H H 7.760 . . 660 81 66 GLY HA2 H 3.993 . . 661 81 66 GLY HA3 H 3.877 . . 662 81 66 GLY C C 174.941 . . 663 81 66 GLY CA C 46.038 . . 664 81 66 GLY N N 106.986 . . 665 82 67 GLY H H 8.249 . . 666 82 67 GLY HA2 H 4.101 . . 667 82 67 GLY HA3 H 3.810 . . 668 82 67 GLY C C 173.857 . . 669 82 67 GLY CA C 45.297 . . 670 82 67 GLY N N 107.660 . . 671 83 68 CYS H H 8.102 . . 672 83 68 CYS HA H 4.571 . . 673 83 68 CYS HB2 H 2.953 . . 674 83 68 CYS HB3 H 2.902 . . 675 83 68 CYS C C 173.506 . . 676 83 68 CYS CA C 58.789 . . 677 83 68 CYS CB C 28.274 . . 678 83 68 CYS N N 118.136 . . 679 84 69 VAL H H 7.659 . . 680 84 69 VAL HA H 4.049 . . 681 84 69 VAL HB H 2.108 . . 682 84 69 VAL HG1 H 0.870 . . 683 84 69 VAL HG2 H 0.870 . . 684 84 69 VAL C C 180.766 . . 685 84 69 VAL CA C 63.731 . . 686 84 69 VAL CB C 33.114 . . 687 84 69 VAL CG1 C 20.150 . . 688 84 69 VAL CG2 C 20.150 . . 689 84 69 VAL N N 124.718 . . stop_ save_