data_19428 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A bacteriophage transcription regulator inhibits bacterial transcription initiation by -factor displacement ; _BMRB_accession_number 19428 _BMRB_flat_file_name bmr19428.str _Entry_type original _Submission_date 2013-08-14 _Accession_date 2013-08-14 _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 Liu Bing . . 2 Shadrin Andrey . . 3 Sheppard Carol . . 4 Xu Yingqi . . 5 Severinov Konstantin . . 6 Matthews Steve . . 7 Wigneshweraraj Sivaramesh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 357 "13C chemical shifts" 272 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 update BMRB 'update entry citation' 2014-02-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19429 'A bacteriophage transcription regulator complex with p7 peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A bacteriophage transcription regulator inhibits bacterial transcription initiation by -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 Bing . . 2 Shadrin Andrey . . 3 Sheppard Carol . . 4 Mekler Vladimir . . 5 Xu Yingqi . . 6 Severinov Konstantin . . 7 Matthews Steve . . 8 Wigneshweraraj Sivaramesh . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 42 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4294 _Page_last 4305 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name entity _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 entity _Molecular_mass 8189.045 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; MNEFTQISGYVNAFGSQRGS VLTVKVENDEGWTLVEEDFD RADYGSDPEFVAEVSSYLKR NGGIKDLTKVL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLU 4 PHE 5 THR 6 GLN 7 ILE 8 SER 9 GLY 10 TYR 11 VAL 12 ASN 13 ALA 14 PHE 15 GLY 16 SER 17 GLN 18 ARG 19 GLY 20 SER 21 VAL 22 LEU 23 THR 24 VAL 25 LYS 26 VAL 27 GLU 28 ASN 29 ASP 30 GLU 31 GLY 32 TRP 33 THR 34 LEU 35 VAL 36 GLU 37 GLU 38 ASP 39 PHE 40 ASP 41 ARG 42 ALA 43 ASP 44 TYR 45 GLY 46 SER 47 ASP 48 PRO 49 GLU 50 PHE 51 VAL 52 ALA 53 GLU 54 VAL 55 SER 56 SER 57 TYR 58 LEU 59 LYS 60 ARG 61 ASN 62 GLY 63 GLY 64 ILE 65 LYS 66 ASP 67 LEU 68 THR 69 LYS 70 VAL 71 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-05 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 BMRB 19429 entity_1 94.37 67 100.00 100.00 5.13e-40 PDB 2MC5 "A Bacteriophage Transcription Regulator Inhibits Bacterial Transcription Initiation By -factor Displacement" 100.00 73 100.00 100.00 3.61e-43 PDB 2MC6 "A Bacteriophage Transcription Regulator Inhibits Bacterial Transcription Initiation By Sigma-factor Displacement" 100.00 73 100.00 100.00 3.61e-43 GB AAM74072 "RNA polymerase inhibitor p7 [Xanthomonas phage Xp10]" 100.00 73 100.00 100.00 3.61e-43 GB AAP58713 "45L [Xanthomonas phage Xp10]" 100.00 73 100.00 100.00 3.61e-43 REF NP_858993 "7K protein; inhibitor of transcription initiation and antiterminator [Xanthomonas phage Xp10]" 100.00 73 100.00 100.00 3.61e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'E. coli' 562 Bacteria . Escherichia coli Bl21(DE3) 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 . pet46 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 5 mM 'natural abundance' 'sodium chloride' 5 mM 'natural abundance' 'potassium phosphate' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _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' 10 . mM pH 8.7 . pH pressure 1 . atm temperature 283 . 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 water H 1 protons ppm 4.8 internal direct . . . 1.0 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 1H-13C 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 2 2 ASN HA H 4.632 . . 2 2 2 ASN HB2 H 2.656 . . 3 2 2 ASN HB3 H 2.656 . . 4 2 2 ASN HD21 H 6.980 . . 5 2 2 ASN HD22 H 6.980 . . 6 2 2 ASN CA C 53.100 . . 7 2 2 ASN CB C 38.879 . . 8 2 2 ASN ND2 N 113.356 . . 9 3 3 GLU H H 8.405 . . 10 3 3 GLU HA H 4.329 . . 11 3 3 GLU HB2 H 1.920 . . 12 3 3 GLU HB3 H 2.034 . . 13 3 3 GLU HG2 H 2.163 . . 14 3 3 GLU HG3 H 2.159 . . 15 3 3 GLU C C 176.134 . . 16 3 3 GLU CA C 56.422 . . 17 3 3 GLU CB C 30.564 . . 18 3 3 GLU CG C 36.399 . . 19 3 3 GLU N N 122.003 . . 20 4 4 PHE H H 8.870 . . 21 4 4 PHE HA H 4.785 . . 22 4 4 PHE HB2 H 2.761 . . 23 4 4 PHE HB3 H 2.972 . . 24 4 4 PHE HD1 H 7.051 . . 25 4 4 PHE HD2 H 7.051 . . 26 4 4 PHE HE1 H 7.255 . . 27 4 4 PHE HE2 H 7.255 . . 28 4 4 PHE C C 176.658 . . 29 4 4 PHE CA C 58.241 . . 30 4 4 PHE CB C 41.041 . . 31 4 4 PHE CD1 C 131.385 . . 32 4 4 PHE CD2 C 131.385 . . 33 4 4 PHE N N 121.984 . . 34 5 5 THR H H 9.235 . . 35 5 5 THR HA H 4.832 . . 36 5 5 THR HB H 4.215 . . 37 5 5 THR HG2 H 1.344 . . 38 5 5 THR C C 174.169 . . 39 5 5 THR CA C 60.351 . . 40 5 5 THR CB C 71.773 . . 41 5 5 THR CG2 C 21.426 . . 42 5 5 THR N N 115.105 . . 43 6 6 GLN H H 9.302 . . 44 6 6 GLN HA H 3.851 . . 45 6 6 GLN HB2 H 1.968 . . 46 6 6 GLN HB3 H 1.968 . . 47 6 6 GLN HG2 H 1.853 . . 48 6 6 GLN HG3 H 2.194 . . 49 6 6 GLN C C 176.340 . . 50 6 6 GLN CA C 57.421 . . 51 6 6 GLN CB C 29.483 . . 52 6 6 GLN CG C 33.487 . . 53 6 6 GLN N N 127.493 . . 54 7 7 ILE H H 8.430 . . 55 7 7 ILE HA H 3.898 . . 56 7 7 ILE HB H 1.344 . . 57 7 7 ILE HG12 H 1.031 . . 58 7 7 ILE HG13 H 1.034 . . 59 7 7 ILE HG2 H 0.841 . . 60 7 7 ILE HD1 H 0.577 . . 61 7 7 ILE C C 175.573 . . 62 7 7 ILE CA C 61.448 . . 63 7 7 ILE CB C 37.127 . . 64 7 7 ILE CG1 C 27.936 . . 65 7 7 ILE CG2 C 16.833 . . 66 7 7 ILE CD1 C 12.738 . . 67 7 7 ILE N N 129.800 . . 68 8 8 SER H H 8.591 . . 69 8 8 SER HA H 4.140 . . 70 8 8 SER HB2 H 3.813 . . 71 8 8 SER HB3 H 3.889 . . 72 8 8 SER C C 157.753 . . 73 8 8 SER CA C 60.077 . . 74 8 8 SER CB C 62.818 . . 75 8 8 SER N N 122.499 . . 76 9 9 GLY H H 8.877 . . 77 9 9 GLY HA2 H 3.514 . . 78 9 9 GLY HA3 H 4.230 . . 79 9 9 GLY C C 174.450 . . 80 9 9 GLY CA C 44.681 . . 81 9 9 GLY N N 113.736 . . 82 10 10 TYR HA H 5.139 . . 83 10 10 TYR HB2 H 2.796 . . 84 10 10 TYR HB3 H 2.924 . . 85 10 10 TYR HD1 H 6.711 . . 86 10 10 TYR HD2 H 6.728 . . 87 10 10 TYR HE1 H 6.500 . . 88 10 10 TYR HE2 H 6.500 . . 89 10 10 TYR CA C 57.603 . . 90 10 10 TYR CB C 42.861 . . 91 10 10 TYR CD1 C 133.025 . . 92 10 10 TYR CD2 C 133.025 . . 93 10 10 TYR CE1 C 177.717 . . 94 10 10 TYR CE2 C 117.717 . . 95 11 11 VAL H H 8.749 . . 96 11 11 VAL HA H 4.139 . . 97 11 11 VAL HB H 2.018 . . 98 11 11 VAL HG1 H 0.897 . . 99 11 11 VAL HG2 H 0.897 . . 100 11 11 VAL C C 176.808 . . 101 11 11 VAL CA C 63.093 . . 102 11 11 VAL CB C 33.214 . . 103 11 11 VAL CG1 C 21.111 . . 104 11 11 VAL CG2 C 20.656 . . 105 11 11 VAL N N 115.114 . . 106 12 12 ASN H H 8.185 . . 107 12 12 ASN HA H 5.016 . . 108 12 12 ASN HB2 H 2.649 . . 109 12 12 ASN HB3 H 3.771 . . 110 12 12 ASN C C 172.765 . . 111 12 12 ASN CA C 52.585 . . 112 12 12 ASN CB C 38.648 . . 113 12 12 ASN N N 116.716 . . 114 13 13 ALA H H 6.519 . . 115 13 13 ALA HA H 5.632 . . 116 13 13 ALA HB H 0.897 . . 117 13 13 ALA C C 175.067 . . 118 13 13 ALA CA C 49.456 . . 119 13 13 ALA CB C 23.909 . . 120 13 13 ALA N N 118.656 . . 121 14 14 PHE H H 9.170 . . 122 14 14 PHE HA H 5.103 . . 123 14 14 PHE HB2 H 2.524 . . 124 14 14 PHE HB3 H 2.964 . . 125 14 14 PHE HD1 H 6.809 . . 126 14 14 PHE HD2 H 6.809 . . 127 14 14 PHE HE1 H 7.166 . . 128 14 14 PHE HE2 H 7.166 . . 129 14 14 PHE C C 173.800 . . 130 14 14 PHE CA C 56.580 . . 131 14 14 PHE CB C 44.134 . . 132 14 14 PHE CD1 C 131.385 . . 133 14 14 PHE CD2 C 131.385 . . 134 14 14 PHE CE1 C 131.385 . . 135 14 14 PHE CE2 C 131.385 . . 136 14 14 PHE N N 120.469 . . 137 15 15 GLY H H 9.592 . . 138 15 15 GLY HA2 H 3.651 . . 139 15 15 GLY HA3 H 6.127 . . 140 15 15 GLY C C 172.784 . . 141 15 15 GLY CA C 44.361 . . 142 15 15 GLY N N 108.496 . . 143 16 16 SER H H 8.814 . . 144 16 16 SER HA H 4.524 . . 145 16 16 SER HB2 H 2.019 . . 146 16 16 SER HB3 H 2.599 . . 147 16 16 SER C C 172.765 . . 148 16 16 SER CA C 56.416 . . 149 16 16 SER CB C 63.792 . . 150 16 16 SER N N 117.566 . . 151 17 17 GLN H H 8.902 . . 152 17 17 GLN HA H 5.010 . . 153 17 17 GLN HB2 H 1.939 . . 154 17 17 GLN HB3 H 2.038 . . 155 17 17 GLN HG2 H 2.054 . . 156 17 17 GLN HG3 H 2.274 . . 157 17 17 GLN C C 175.011 . . 158 17 17 GLN CA C 54.533 . . 159 17 17 GLN CB C 30.472 . . 160 17 17 GLN CG C 33.214 . . 161 17 17 GLN N N 130.272 . . 162 18 18 ARG H H 8.968 . . 163 18 18 ARG HA H 4.524 . . 164 18 18 ARG HB2 H 1.701 . . 165 18 18 ARG HB3 H 1.701 . . 166 18 18 ARG HG2 H 1.557 . . 167 18 18 ARG HG3 H 1.557 . . 168 18 18 ARG HD2 H 3.153 . . 169 18 18 ARG HD3 H 3.153 . . 170 18 18 ARG CA C 55.874 . . 171 18 18 ARG CB C 31.303 . . 172 18 18 ARG CG C 27.026 . . 173 18 18 ARG CD C 43.316 . . 174 18 18 ARG N N 129.380 . . 175 20 20 SER HA H 4.345 . . 176 20 20 SER HB2 H 3.660 . . 177 20 20 SER HB3 H 4.117 . . 178 21 21 VAL H H 8.111 . . 179 21 21 VAL HA H 4.501 . . 180 21 21 VAL HB H 2.243 . . 181 21 21 VAL HG1 H 0.868 . . 182 21 21 VAL HG2 H 0.753 . . 183 21 21 VAL C C 176.340 . . 184 21 21 VAL CA C 62.691 . . 185 21 21 VAL CB C 32.486 . . 186 21 21 VAL CG1 C 21.566 . . 187 21 21 VAL CG2 C 21.566 . . 188 21 21 VAL N N 125.000 . . 189 22 22 LEU H H 9.613 . . 190 22 22 LEU HA H 4.965 . . 191 22 22 LEU HB2 H 1.670 . . 192 22 22 LEU HB3 H 1.672 . . 193 22 22 LEU HG H 1.409 . . 194 22 22 LEU HD1 H 0.838 . . 195 22 22 LEU HD2 H 0.811 . . 196 22 22 LEU C C 175.704 . . 197 22 22 LEU CA C 53.316 . . 198 22 22 LEU CB C 45.000 . . 199 22 22 LEU CG C 26.844 . . 200 22 22 LEU CD1 C 22.476 . . 201 22 22 LEU CD2 C 22.476 . . 202 22 22 LEU N N 134.000 . . 203 23 23 THR H H 9.377 . . 204 23 23 THR HA H 5.291 . . 205 23 23 THR HB H 3.860 . . 206 23 23 THR HG2 H 1.375 . . 207 23 23 THR C C 174.337 . . 208 23 23 THR CA C 62.453 . . 209 23 23 THR CB C 69.946 . . 210 23 23 THR CG2 C 22.066 . . 211 23 23 THR N N 127.280 . . 212 24 24 VAL H H 9.574 . . 213 24 24 VAL HA H 5.373 . . 214 24 24 VAL HB H 2.095 . . 215 24 24 VAL HG1 H 0.895 . . 216 24 24 VAL HG2 H 0.895 . . 217 24 24 VAL C C 174.150 . . 218 24 24 VAL CA C 59.894 . . 219 24 24 VAL CB C 34.401 . . 220 24 24 VAL CG1 C 21.883 . . 221 24 24 VAL CG2 C 21.883 . . 222 24 24 VAL N N 125.219 . . 223 25 25 LYS H H 9.375 . . 224 25 25 LYS HA H 5.543 . . 225 25 25 LYS HB2 H 1.595 . . 226 25 25 LYS HB3 H 1.700 . . 227 25 25 LYS HG2 H 1.076 . . 228 25 25 LYS HG3 H 1.167 . . 229 25 25 LYS HD2 H 0.944 . . 230 25 25 LYS HD3 H 1.064 . . 231 25 25 LYS HE2 H 1.882 . . 232 25 25 LYS HE3 H 1.882 . . 233 25 25 LYS C C 174.843 . . 234 25 25 LYS CA C 54.054 . . 235 25 25 LYS CB C 37.218 . . 236 25 25 LYS CG C 24.933 . . 237 25 25 LYS CD C 29.392 . . 238 25 25 LYS CE C 40.495 . . 239 25 25 LYS N N 122.043 . . 240 26 26 VAL H H 8.235 . . 241 26 26 VAL HA H 4.973 . . 242 26 26 VAL HB H 1.910 . . 243 26 26 VAL HG1 H 0.871 . . 244 26 26 VAL HG2 H 0.658 . . 245 26 26 VAL C C 175.835 . . 246 26 26 VAL CA C 60.808 . . 247 26 26 VAL CB C 34.144 . . 248 26 26 VAL CG1 C 21.293 . . 249 26 26 VAL CG2 C 21.293 . . 250 26 26 VAL N N 121.993 . . 251 27 27 GLU H H 8.746 . . 252 27 27 GLU HA H 5.373 . . 253 27 27 GLU HB2 H 1.958 . . 254 27 27 GLU HB3 H 1.958 . . 255 27 27 GLU HG2 H 1.835 . . 256 27 27 GLU HG3 H 2.015 . . 257 27 27 GLU C C 176.733 . . 258 27 27 GLU CA C 54.145 . . 259 27 27 GLU CB C 34.219 . . 260 27 27 GLU CG C 36.217 . . 261 27 27 GLU N N 125.388 . . 262 28 28 ASN H H 8.563 . . 263 28 28 ASN HA H 5.030 . . 264 28 28 ASN HB2 H 2.862 . . 265 28 28 ASN HB3 H 3.668 . . 266 28 28 ASN C C 177.239 . . 267 28 28 ASN CA C 50.930 . . 268 28 28 ASN CB C 38.696 . . 269 28 28 ASN N N 117.879 . . 270 29 29 ASP H H 8.611 . . 271 29 29 ASP HA H 4.397 . . 272 29 29 ASP HB2 H 2.718 . . 273 29 29 ASP HB3 H 2.718 . . 274 29 29 ASP C C 176.883 . . 275 29 29 ASP CA C 56.416 . . 276 29 29 ASP CB C 40.122 . . 277 29 29 ASP N N 118.421 . . 278 30 30 GLU H H 7.659 . . 279 30 30 GLU HA H 4.345 . . 280 30 30 GLU HB2 H 1.748 . . 281 30 30 GLU HB3 H 2.149 . . 282 30 30 GLU HG2 H 2.159 . . 283 30 30 GLU HG3 H 2.159 . . 284 30 30 GLU C C 175.546 . . 285 30 30 GLU CA C 56.253 . . 286 30 30 GLU CB C 30.107 . . 287 30 30 GLU CG C 36.763 . . 288 30 30 GLU N N 117.192 . . 289 31 31 GLY H H 8.027 . . 290 31 31 GLY HA2 H 3.706 . . 291 31 31 GLY HA3 H 4.033 . . 292 31 31 GLY C C 173.600 . . 293 31 31 GLY CA C 44.953 . . 294 31 31 GLY N N 107.729 . . 295 32 32 TRP H H 8.014 . . 296 32 32 TRP HA H 4.704 . . 297 32 32 TRP HB2 H 3.006 . . 298 32 32 TRP HB3 H 3.227 . . 299 32 32 TRP HD1 H 7.069 . . 300 32 32 TRP HE3 H 7.605 . . 301 32 32 TRP HZ3 H 7.134 . . 302 32 32 TRP C C 176.300 . . 303 32 32 TRP CA C 55.237 . . 304 32 32 TRP CB C 29.574 . . 305 32 32 TRP CD1 C 127.011 . . 306 32 32 TRP CE3 C 120.997 . . 307 32 32 TRP N N 121.958 . . 308 33 33 THR H H 8.601 . . 309 33 33 THR HA H 3.946 . . 310 33 33 THR HB H 3.870 . . 311 33 33 THR HG2 H 1.012 . . 312 33 33 THR C C 174.206 . . 313 33 33 THR CA C 64.555 . . 314 33 33 THR CB C 68.666 . . 315 33 33 THR CG2 C 22.840 . . 316 33 33 THR N N 120.577 . . 317 34 34 LEU H H 9.544 . . 318 34 34 LEU HA H 4.410 . . 319 34 34 LEU HB2 H 1.623 . . 320 34 34 LEU HB3 H 1.633 . . 321 34 34 LEU HG H 1.719 . . 322 34 34 LEU HD1 H 0.927 . . 323 34 34 LEU HD2 H 0.927 . . 324 34 34 LEU C C 177.351 . . 325 34 34 LEU CA C 56.498 . . 326 34 34 LEU CB C 43.315 . . 327 34 34 LEU CG C 26.935 . . 328 34 34 LEU CD1 C 25.024 . . 329 34 34 LEU CD2 C 23.022 . . 330 34 34 LEU N N 129.662 . . 331 35 35 VAL H H 7.355 . . 332 35 35 VAL HA H 4.541 . . 333 35 35 VAL HB H 2.296 . . 334 35 35 VAL HG1 H 0.936 . . 335 35 35 VAL HG2 H 00.936 . . 336 35 35 VAL HG2 H 0.936 . . 337 35 35 VAL C C 172.690 . . 338 35 35 VAL CA C 60.101 . . 339 35 35 VAL CB C 35.864 . . 340 35 35 VAL CG1 C 21.609 . . 341 35 35 VAL CG2 C 20.147 . . 342 35 35 VAL N N 112.599 . . 343 36 36 GLU H H 8.053 . . 344 36 36 GLU HA H 5.536 . . 345 36 36 GLU HB2 H 1.824 . . 346 36 36 GLU HB3 H 1.882 . . 347 36 36 GLU HG2 H 2.016 . . 348 36 36 GLU HG3 H 2.016 . . 349 36 36 GLU C C 174.431 . . 350 36 36 GLU CA C 55.417 . . 351 36 36 GLU CB C 33.578 . . 352 36 36 GLU CG C 36.399 . . 353 36 36 GLU N N 122.107 . . 354 37 37 GLU H H 8.875 . . 355 37 37 GLU HA H 4.524 . . 356 37 37 GLU HB2 H 1.099 . . 357 37 37 GLU HB3 H 1.098 . . 358 37 37 GLU HG2 H 1.474 . . 359 37 37 GLU HG3 H 1.557 . . 360 37 37 GLU C C 172.653 . . 361 37 37 GLU CA C 55.055 . . 362 37 37 GLU CB C 33.489 . . 363 37 37 GLU CG C 36.399 . . 364 37 37 GLU N N 125.585 . . 365 38 38 ASP H H 8.572 . . 366 38 38 ASP HA H 5.428 . . 367 38 38 ASP HB2 H 2.277 . . 368 38 38 ASP HB3 H 2.421 . . 369 38 38 ASP C C 175.891 . . 370 38 38 ASP CA C 53.241 . . 371 38 38 ASP CB C 42.988 . . 372 38 38 ASP N N 123.757 . . 373 39 39 PHE H H 9.376 . . 374 39 39 PHE HA H 4.560 . . 375 39 39 PHE HB2 H 2.844 . . 376 39 39 PHE HB3 H 3.001 . . 377 39 39 PHE HD1 H 7.066 . . 378 39 39 PHE HD2 H 7.066 . . 379 39 39 PHE HE1 H 6.663 . . 380 39 39 PHE HE2 H 6.663 . . 381 39 39 PHE HZ H 6.322 . . 382 39 39 PHE C C 173.645 . . 383 39 39 PHE CA C 57.239 . . 384 39 39 PHE CB C 42.808 . . 385 39 39 PHE CD1 C 131.932 . . 386 39 39 PHE CD2 C 131.932 . . 387 39 39 PHE CE1 C 130.292 . . 388 39 39 PHE CE2 C 130.292 . . 389 39 39 PHE CZ C 129.745 . . 390 39 39 PHE N N 121.230 . . 391 40 40 ASP H H 9.647 . . 392 40 40 ASP HA H 5.112 . . 393 40 40 ASP HB2 H 2.430 . . 394 40 40 ASP HB3 H 3.207 . . 395 40 40 ASP C C 177.667 . . 396 40 40 ASP CA C 52.400 . . 397 40 40 ASP CB C 41.587 . . 398 40 40 ASP N N 125.156 . . 399 41 41 ARG H H 8.977 . . 400 41 41 ARG HA H 4.312 . . 401 41 41 ARG HB2 H 1.719 . . 402 41 41 ARG HB3 H 1.707 . . 403 41 41 ARG C C 177.894 . . 404 41 41 ARG CA C 57.694 . . 405 41 41 ARG CB C 29.284 . . 406 41 41 ARG N N 128.700 . . 407 42 42 ALA H H 8.623 . . 408 42 42 ALA HA H 4.215 . . 409 42 42 ALA HB H 1.317 . . 410 42 42 ALA C C 178.568 . . 411 42 42 ALA CA C 53.960 . . 412 42 42 ALA CB C 18.259 . . 413 42 42 ALA N N 120.997 . . 414 43 43 ASP H H 8.003 . . 415 43 43 ASP HA H 4.508 . . 416 43 43 ASP HB2 H 2.516 . . 417 43 43 ASP HB3 H 2.795 . . 418 43 43 ASP C C 174.787 . . 419 43 43 ASP CA C 54.960 . . 420 43 43 ASP CB C 40.523 . . 421 43 43 ASP N N 116.455 . . 422 44 44 TYR H H 7.716 . . 423 44 44 TYR HA H 4.713 . . 424 44 44 TYR HB2 H 2.876 . . 425 44 44 TYR HB3 H 3.201 . . 426 44 44 TYR HD1 H 7.443 . . 427 44 44 TYR HD2 H 7.443 . . 428 44 44 TYR HE1 H 7.015 . . 429 44 44 TYR HE2 H 7.015 . . 430 44 44 TYR C C 175.845 . . 431 44 44 TYR CA C 57.645 . . 432 44 44 TYR CB C 42.251 . . 433 44 44 TYR CD1 C 134.119 . . 434 44 44 TYR CD2 C 134.119 . . 435 44 44 TYR CE1 C 118.111 . . 436 44 44 TYR CE2 C 118.111 . . 437 44 44 TYR N N 118.158 . . 438 45 45 GLY H H 9.163 . . 439 45 45 GLY HA2 H 3.899 . . 440 45 45 GLY HA3 H 4.198 . . 441 45 45 GLY C C 174.244 . . 442 45 45 GLY CA C 46.006 . . 443 45 45 GLY N N 106.938 . . 444 46 46 SER H H 7.572 . . 445 46 46 SER HA H 4.683 . . 446 46 46 SER HB2 H 4.004 . . 447 46 46 SER HB3 H 4.205 . . 448 46 46 SER C C 173.458 . . 449 46 46 SER CA C 57.519 . . 450 46 46 SER CB C 65.194 . . 451 46 46 SER N N 110.830 . . 452 47 47 ASP H H 9.451 . . 453 47 47 ASP HA H 4.704 . . 454 47 47 ASP HB2 H 2.844 . . 455 47 47 ASP HB3 H 2.844 . . 456 47 47 ASP C C 175.629 . . 457 47 47 ASP CA C 58.332 . . 458 47 47 ASP CB C 37.855 . . 459 47 47 ASP N N 121.491 . . 460 48 48 PRO HA H 4.274 . . 461 48 48 PRO HB2 H 1.824 . . 462 48 48 PRO HB3 H 2.321 . . 463 48 48 PRO HG2 H 1.987 . . 464 48 48 PRO HG3 H 2.178 . . 465 48 48 PRO HD2 H 3.851 . . 466 48 48 PRO HD3 H 3.851 . . 467 48 48 PRO C C 179.878 . . 468 48 48 PRO CA C 66.160 . . 469 48 48 PRO CB C 31.121 . . 470 48 48 PRO CG C 28.390 . . 471 48 48 PRO CD C 50.414 . . 472 49 49 GLU H H 7.390 . . 473 49 49 GLU HA H 4.100 . . 474 49 49 GLU HB2 H 2.241 . . 475 49 49 GLU HB3 H 2.413 . . 476 49 49 GLU HG2 H 2.388 . . 477 49 49 GLU HG3 H 2.404 . . 478 49 49 GLU C C 178.156 . . 479 49 49 GLU CA C 59.255 . . 480 49 49 GLU CB C 31.033 . . 481 49 49 GLU CG C 37.764 . . 482 49 49 GLU N N 117.013 . . 483 50 50 PHE H H 7.662 . . 484 50 50 PHE HA H 3.364 . . 485 50 50 PHE HB2 H 2.893 . . 486 50 50 PHE HB3 H 3.364 . . 487 50 50 PHE HD1 H 6.949 . . 488 50 50 PHE HD2 H 6.949 . . 489 50 50 PHE HE1 H 7.444 . . 490 50 50 PHE HE2 H 7.444 . . 491 50 50 PHE C C 175.835 . . 492 50 50 PHE CA C 60.789 . . 493 50 50 PHE CB C 39.767 . . 494 50 50 PHE CD1 C 131.932 . . 495 50 50 PHE CD2 C 131.932 . . 496 50 50 PHE CE1 C 134.119 . . 497 50 50 PHE CE2 C 134.119 . . 498 50 50 PHE N N 121.791 . . 499 51 51 VAL H H 8.566 . . 500 51 51 VAL HA H 3.169 . . 501 51 51 VAL HB H 1.967 . . 502 51 51 VAL HG1 H 1.068 . . 503 51 51 VAL HG2 H 0.886 . . 504 51 51 VAL C C 178.998 . . 505 51 51 VAL CA C 66.108 . . 506 51 51 VAL CB C 31.852 . . 507 51 51 VAL CG1 C 22.888 . . 508 51 51 VAL CG2 C 20.969 . . 509 51 51 VAL N N 117.658 . . 510 52 52 ALA H H 8.109 . . 511 52 52 ALA HA H 4.084 . . 512 52 52 ALA HB H 1.458 . . 513 52 52 ALA C C 180.383 . . 514 52 52 ALA CA C 55.106 . . 515 52 52 ALA CB C 17.932 . . 516 52 52 ALA N N 122.222 . . 517 53 53 GLU H H 7.536 . . 518 53 53 GLU HA H 4.117 . . 519 53 53 GLU HB2 H 1.834 . . 520 53 53 GLU HB3 H 1.967 . . 521 53 53 GLU HG2 H 2.713 . . 522 53 53 GLU HG3 H 2.302 . . 523 53 53 GLU C C 179.111 . . 524 53 53 GLU CA C 58.787 . . 525 53 53 GLU CB C 28.658 . . 526 53 53 GLU CG C 35.398 . . 527 53 53 GLU N N 120.755 . . 528 54 54 VAL H H 7.509 . . 529 54 54 VAL HA H 2.518 . . 530 54 54 VAL HB H 1.375 . . 531 54 54 VAL HG1 H 0.349 . . 532 54 54 VAL HG2 H -0.535 . . 533 54 54 VAL C C 177.856 . . 534 54 54 VAL CA C 66.522 . . 535 54 54 VAL CB C 31.121 . . 536 54 54 VAL CG1 C 20.747 . . 537 54 54 VAL CG2 C 20.747 . . 538 54 54 VAL N N 121.507 . . 539 55 55 SER H H 8.416 . . 540 55 55 SER HA H 4.144 . . 541 55 55 SER HB2 H 3.933 . . 542 55 55 SER HB3 H 3.933 . . 543 55 55 SER C C 177.239 . . 544 55 55 SER CA C 62.336 . . 545 55 55 SER CB C 62.336 . . 546 55 55 SER N N 113.915 . . 547 56 56 SER H H 8.221 . . 548 56 56 SER HA H 4.182 . . 549 56 56 SER HB2 H 4.019 . . 550 56 56 SER HB3 H 4.019 . . 551 56 56 SER CA C 62.700 . . 552 56 56 SER CB C 62.640 . . 553 56 56 SER N N 118.025 . . 554 57 57 TYR H H 8.076 . . 555 57 57 TYR HA H 3.966 . . 556 57 57 TYR HB2 H 3.163 . . 557 57 57 TYR HB3 H 3.268 . . 558 57 57 TYR HD1 H 6.955 . . 559 57 57 TYR C C 178.700 . . 560 57 57 TYR CA C 62.179 . . 561 57 57 TYR CB C 38.422 . . 562 57 57 TYR N N 123.400 . . 563 58 58 LEU H H 8.443 . . 564 58 58 LEU HA H 3.546 . . 565 58 58 LEU HB2 H 1.866 . . 566 58 58 LEU HB3 H 1.866 . . 567 58 58 LEU HG H 1.735 . . 568 58 58 LEU HD1 H 0.410 . . 569 58 58 LEU HD2 H -0.048 . . 570 58 58 LEU CA C 57.793 . . 571 58 58 LEU CB C 41.596 . . 572 58 58 LEU CG C 26.116 . . 573 58 58 LEU CD1 C 23.841 . . 574 58 58 LEU CD2 C 24.842 . . 575 58 58 LEU N N 119.956 . . 576 59 59 LYS H H 8.127 . . 577 59 59 LYS HA H 4.195 . . 578 59 59 LYS HB2 H 1.999 . . 579 59 59 LYS HB3 H 1.999 . . 580 59 59 LYS HG2 H 1.442 . . 581 59 59 LYS HG3 H 1.566 . . 582 59 59 LYS HD2 H 1.700 . . 583 59 59 LYS HD3 H 1.700 . . 584 59 59 LYS HE2 H 2.962 . . 585 59 59 LYS HE3 H 2.962 . . 586 59 59 LYS C C 179.616 . . 587 59 59 LYS CA C 59.255 . . 588 59 59 LYS CB C 32.395 . . 589 59 59 LYS CG C 24.842 . . 590 59 59 LYS CD C 29.210 . . 591 59 59 LYS CE C 41.769 . . 592 59 59 LYS N N 119.811 . . 593 60 60 ARG H H 7.731 . . 594 60 60 ARG HA H 4.301 . . 595 60 60 ARG HB2 H 1.826 . . 596 60 60 ARG HB3 H 1.816 . . 597 60 60 ARG HG2 H 1.701 . . 598 60 60 ARG HG3 H 1.701 . . 599 60 60 ARG HD2 H 3.198 . . 600 60 60 ARG HD3 H 3.207 . . 601 60 60 ARG C C 176.827 . . 602 60 60 ARG CA C 57.512 . . 603 60 60 ARG CB C 30.869 . . 604 60 60 ARG CG C 27.845 . . 605 60 60 ARG CD C 43.316 . . 606 60 60 ARG N N 116.332 . . 607 61 61 ASN H H 7.272 . . 608 61 61 ASN HA H 4.819 . . 609 61 61 ASN HB2 H 1.834 . . 610 61 61 ASN HB3 H 2.771 . . 611 61 61 ASN C C 173.907 . . 612 61 61 ASN CA C 53.326 . . 613 61 61 ASN CB C 39.467 . . 614 61 61 ASN N N 115.844 . . 615 62 62 GLY H H 7.550 . . 616 62 62 GLY HA2 H 3.660 . . 617 62 62 GLY HA3 H 4.061 . . 618 62 62 GLY C C 176.003 . . 619 62 62 GLY CA C 46.263 . . 620 62 62 GLY N N 103.383 . . 621 63 63 GLY H H 8.981 . . 622 63 63 GLY HA2 H 3.064 . . 623 63 63 GLY HA3 H 4.182 . . 624 63 63 GLY C C 172.971 . . 625 63 63 GLY CA C 45.444 . . 626 63 63 GLY N N 109.233 . . 627 64 64 ILE H H 9.929 . . 628 64 64 ILE HA H 4.320 . . 629 64 64 ILE HB H 1.605 . . 630 64 64 ILE HG12 H 1.079 . . 631 64 64 ILE HG13 H 1.079 . . 632 64 64 ILE HG2 H 0.897 . . 633 64 64 ILE HD1 H 0.830 . . 634 64 64 ILE C C 175.292 . . 635 64 64 ILE CA C 60.347 . . 636 64 64 ILE CB C 39.858 . . 637 64 64 ILE CG1 C 27.117 . . 638 64 64 ILE CG2 C 17.015 . . 639 64 64 ILE CD1 C 12.556 . . 640 64 64 ILE N N 131.154 . . 641 65 65 LYS H H 8.646 . . 642 65 65 LYS HA H 4.148 . . 643 65 65 LYS HB2 H 1.528 . . 644 65 65 LYS HB3 H 1.528 . . 645 65 65 LYS HG2 H 1.298 . . 646 65 65 LYS HG3 H 1.356 . . 647 65 65 LYS HD2 H 1.365 . . 648 65 65 LYS HD3 H 1.394 . . 649 65 65 LYS HE2 H 2.771 . . 650 65 65 LYS HE3 H 2.771 . . 651 65 65 LYS C C 176.041 . . 652 65 65 LYS CA C 56.148 . . 653 65 65 LYS CB C 33.032 . . 654 65 65 LYS CG C 25.115 . . 655 65 65 LYS CD C 28.755 . . 656 65 65 LYS CE C 41.405 . . 657 65 65 LYS N N 127.685 . . 658 67 67 LEU CA C 55.417 . . 659 67 67 LEU CB C 41.711 . . 660 68 68 THR H H 8.345 . . 661 68 68 THR HA H 4.296 . . 662 68 68 THR HB H 4.195 . . 663 68 68 THR HG2 H 1.174 . . 664 68 68 THR CA C 61.608 . . 665 68 68 THR CB C 69.946 . . 666 68 68 THR CG2 C 21.475 . . 667 68 68 THR N N 113.800 . . 668 69 69 LYS H H 9.300 . . 669 69 69 LYS HA H 4.166 . . 670 69 69 LYS HB2 H 1.711 . . 671 69 69 LYS HB3 H 1.826 . . 672 69 69 LYS HG2 H 1.576 . . 673 69 69 LYS HG3 H 1.547 . . 674 69 69 LYS HD2 H 1.705 . . 675 69 69 LYS HD3 H 1.823 . . 676 69 69 LYS HE2 H 3.155 . . 677 69 69 LYS HE3 H 3.155 . . 678 69 69 LYS C C 175.100 . . 679 69 69 LYS CA C 57.519 . . 680 69 69 LYS CB C 31.295 . . 681 69 69 LYS CG C 26.935 . . 682 69 69 LYS CD C 31.121 . . 683 69 69 LYS CE C 43.316 . . 684 69 69 LYS N N 127.520 . . 685 70 70 VAL H H 8.073 . . 686 70 70 VAL CA C 61.996 . . 687 70 70 VAL CB C 32.848 . . 688 70 70 VAL N N 122.809 . . 689 71 71 LEU H H 8.470 . . 690 71 71 LEU C C 176.150 . . 691 71 71 LEU CA C 54.503 . . 692 71 71 LEU CB C 41.437 . . 693 71 71 LEU N N 126.600 . . stop_ save_