data_15930 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 15N, and 13C resonance assignments and relaxation parameters for the whole region 4 of Escherichia coli RNA polymerase sigma70 subunit in 10% TFE ; _BMRB_accession_number 15930 _BMRB_flat_file_name bmr15930.str _Entry_type original _Submission_date 2008-08-26 _Accession_date 2008-08-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'TFE-induced native-like fold of the initially unfolded protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaczka Piotr . . 2 Polkowska Agnieszka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 326 "13C chemical shifts" 279 "15N chemical shifts" 101 "T1 relaxation values" 101 "T2 relaxation values" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-04 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4870 '4.2 sigma70' stop_ _Original_release_date 2012-01-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone dynamics of TFE-induced native-like fold of region 4 of Escherichia coli RNA polymerase sigma70 subunit.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19847776 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaczka Piotr . . 2 Polkowska Agnieszka . . 3 Bolewska Krystyna . . 4 Zhukov Igor . . 5 Poznanski Jaroslaw . . 6 Wierzchowski Kazimierz L. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 78 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 754 _Page_last 768 _Year 2010 _Details . loop_ _Keyword 'E. coli RNA polymerase' 'NMR assignment' sigma70 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '4 sigma70' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '4 sigma70' $4_sigma70 stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'promoter DNA recognition factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_4_sigma70 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 4_sigma70 _Molecular_mass 12032.5 _Mol_thiol_state 'not present' loop_ _Biological_function 'promoter DNA recognition factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MLELPLDSATTESLRAATHD VLAGLTAREAKVLRMRFGID MNTDYTLEEVGKQFDVTRER IRQIEAKALRKLRHPSRSEV LRSFLDD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 LEU 23 GLU 24 LEU 25 PRO 26 LEU 27 ASP 28 SER 29 ALA 30 THR 31 THR 32 GLU 33 SER 34 LEU 35 ARG 36 ALA 37 ALA 38 THR 39 HIS 40 ASP 41 VAL 42 LEU 43 ALA 44 GLY 45 LEU 46 THR 47 ALA 48 ARG 49 GLU 50 ALA 51 LYS 52 VAL 53 LEU 54 ARG 55 MET 56 ARG 57 PHE 58 GLY 59 ILE 60 ASP 61 MET 62 ASN 63 THR 64 ASP 65 TYR 66 THR 67 LEU 68 GLU 69 GLU 70 VAL 71 GLY 72 LYS 73 GLN 74 PHE 75 ASP 76 VAL 77 THR 78 ARG 79 GLU 80 ARG 81 ILE 82 ARG 83 GLN 84 ILE 85 GLU 86 ALA 87 LYS 88 ALA 89 LEU 90 ARG 91 LYS 92 LEU 93 ARG 94 HIS 95 PRO 96 SER 97 ARG 98 SER 99 GLU 100 VAL 101 LEU 102 ARG 103 SER 104 PHE 105 LEU 106 ASP 107 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 15936 4_sigma70 100.00 107 100.00 100.00 2.23e-69 BMRB 15975 4_sigma70 100.00 107 100.00 100.00 2.23e-69 PDB 1TLH "T4 Asia Bound To Sigma70 Region 4" 75.70 81 100.00 100.00 4.77e-49 PDB 2P7V "Crystal Structure Of The Escherichia Coli Regulator Of Sigma 70, Rsd, In Complex With Sigma 70 Domain 4" 63.55 68 100.00 100.00 1.02e-39 PDB 3IYD "Three-Dimensional Em Structure Of An Intact Activator-Dependent Transcription Initiation Complex" 80.37 613 98.84 100.00 1.29e-47 PDB 3T72 "Phob(E)-Sigma70(4)-(Rnap-Betha-Flap-Tip-Helix)-Dna Transcription Activation Sub-Complex" 72.90 99 98.72 100.00 6.92e-46 PDB 4JK1 "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme In Complex With Guanosine Tetraphosphate (ppgpp)" 80.37 613 100.00 100.00 9.23e-49 PDB 4JK2 "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme In Complex With Guanosine Pentaphosphate (pppgpp)" 80.37 613 100.00 100.00 9.23e-49 PDB 4JKR "Crystal Structure Of E. Coli Rna Polymerase In Complex With Ppgpp" 80.37 628 100.00 100.00 1.74e-48 PDB 4KMU "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Rifampin" 80.37 613 100.00 100.00 9.23e-49 PDB 4KN4 "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Benzoxazinorifamycin-2b" 80.37 613 100.00 100.00 9.23e-49 PDB 4KN7 "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Benzoxazinorifamycin-2c" 80.37 613 100.00 100.00 9.23e-49 PDB 4LJZ "Crystal Structure Analysis Of The E.coli Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4LK0 "Crystal Structure Analysis Of The E.coli Holoenzyme/t7 Gp2 Complex" 80.37 522 100.00 100.00 6.32e-49 PDB 4LK1 "Crystal Structure Analysis Of The E.coli Holoenzyme" 80.37 613 100.00 100.00 9.23e-49 PDB 4LLG "Crystal Structure Analysis Of The E.coli Holoenzyme/gp2 Complex" 80.37 613 100.00 100.00 9.23e-49 PDB 4MEX "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Salinamide A" 80.37 613 100.00 100.00 9.23e-49 PDB 4MEY "Crystal Structure Of Escherichia Coli Rna Polymerase Holoenzyme" 80.37 613 100.00 100.00 9.23e-49 PDB 4XSX "Crystal Structure Of Cbr 703 Bound To Escherichia Coli Rna Polymerase Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4XSY "Crystal Structure Of Cbr 9379 Bound To Escherichia Coli Rna Polymerase Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4XSZ "Crystal Structure Of Cbr 9393 Bound To Escherichia Coli Rna Polymerase Holoenzyme" 80.37 522 100.00 100.00 6.32e-49 PDB 4YFK "Escherichia Coli Rna Polymerase In Complex With Squaramide Compound 8." 80.37 613 100.00 100.00 9.23e-49 PDB 4YFN "Escherichia Coli Rna Polymerase In Complex With Squaramide Compound 14 (n-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}pip" 80.37 613 100.00 100.00 9.23e-49 PDB 4YFX "Escherichia Coli Rna Polymerase In Complex With Myxopyronin B" 80.37 613 100.00 100.00 9.23e-49 PDB 4YG2 "X-ray Crystal Structur Of Escherichia Coli Rna Polymerase Sigma70 Holoenzyme" 80.37 613 100.00 100.00 9.23e-49 PDB 4YLN "E. Coli Transcription Initiation Complex - 17-bp Spacer And 4-nt Rna" 80.37 628 100.00 100.00 1.74e-48 PDB 4YLO "E. Coli Transcription Initiation Complex - 16-bp Spacer And 4-nt Rna" 80.37 628 100.00 100.00 1.74e-48 PDB 4YLP "E. Coli Transcription Initiation Complex - 16-bp Spacer And 5-nt Rna" 80.37 628 100.00 100.00 1.74e-48 PDB 4ZH2 "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Cbr703" 80.37 613 100.00 100.00 9.23e-49 PDB 4ZH3 "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Cbrh16-br" 80.37 613 100.00 100.00 9.23e-49 PDB 4ZH4 "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Cbrp18" 80.37 613 100.00 100.00 9.23e-49 DBJ BAB37373 "RNA polymerase sigma 70 factor RpoD [Escherichia coli O157:H7 str. Sakai]" 80.37 613 98.84 100.00 1.39e-47 DBJ BAE77118 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K12 substr. W3110]" 80.37 613 100.00 100.00 9.23e-49 DBJ BAG66772 "RNA polymerase, sigma(70) factor [Escherichia coli O111:H-]" 80.37 613 98.84 100.00 1.39e-47 DBJ BAG78873 "RNA polymerase sigma factor RpoD [Escherichia coli SE11]" 80.37 613 98.84 100.00 1.39e-47 DBJ BAH65247 "RNA polymerase sigma factor [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 80.37 632 98.84 100.00 1.17e-47 EMBL CAD07736 "RNA polymerase sigma-70 factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 80.37 660 98.84 100.00 1.54e-47 EMBL CAL34114 "RNA polymerase sigma factor rpoD [Cronobacter sakazakii]" 80.37 359 98.84 100.00 3.38e-49 EMBL CAP77541 "RNA polymerase sigma factor rpoD [Escherichia coli LF82]" 80.37 613 98.84 100.00 1.29e-47 EMBL CAQ33404 "RNA polymerase, sigma 70 (sigma D) factor, subunit of RNA polymerase sigma 70 [Escherichia coli BL21(DE3)]" 80.37 613 98.84 100.00 1.38e-47 EMBL CAQ90501 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia fergusonii ATCC 35469]" 80.37 613 98.84 100.00 1.38e-47 GB AAA24601 "RNA polymerase sigma-subunit [Escherichia coli]" 80.37 613 100.00 100.00 8.69e-49 GB AAA27242 "rpoD protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 80.37 615 98.84 100.00 1.48e-47 GB AAA89147 "CG Site No. 231; alternate gene name alt [Escherichia coli str. K-12 substr. MG1655]" 80.37 613 100.00 100.00 9.23e-49 GB AAB60181 "RNA polymerase sigma-subunit [Escherichia coli]" 80.37 603 98.84 100.00 1.29e-47 GB AAC76103 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. MG1655]" 80.37 613 100.00 100.00 9.23e-49 PIR AB0893 "RNA polymerase sigma-70 factor [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 80.37 660 98.84 100.00 1.54e-47 REF NP_311977 "RNA polymerase sigma factor RpoD [Escherichia coli O157:H7 str. Sakai]" 80.37 613 98.84 100.00 1.39e-47 REF NP_417539 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. MG1655]" 80.37 613 100.00 100.00 9.23e-49 REF NP_457602 "RNA polymerase sigma-70 factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 80.37 660 98.84 100.00 1.54e-47 REF NP_462126 "RNA polymerase sigma factor RpoD [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 80.37 615 98.84 100.00 1.48e-47 REF NP_708877 "RNA polymerase sigma factor RpoD [Shigella flexneri 2a str. 301]" 80.37 613 98.84 100.00 1.39e-47 SP P00579 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70" 80.37 613 100.00 100.00 9.23e-49 SP P0A2E3 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70" 80.37 615 98.84 100.00 1.48e-47 SP P0A2E4 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70" 80.37 615 98.84 100.00 1.48e-47 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 _Gene_mnemonic $4_sigma70 'E. coli' 562 Eubacteria . Escherichia coli BL21(DE3) rpoD 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 $4_sigma70 'recombinant technology' . Escherichia coli 'Escherichia coli BL21(DE3)' pET-15b 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 $4_sigma70 3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _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_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_{1H-}_-15N_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H-} -15N NOE' _Sample_label $sample_1 save_ save_{1H-}_-15N_T1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H-} -15N T1' _Sample_label $sample_1 save_ save_{1H-}_-15N_T2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H-} -15N T2' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '10% TFE (2,2,2-trifluoroehtanol)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . M pH 4.55 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 'M1 is deleted in the expression system.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D HBHA(CO)NH' '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 '4 sigma70' _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 GLY H H 8.126 0.02 1 2 2 2 GLY HA2 H 3.864 0.02 1 3 2 2 GLY CA C 43.347 0.2 1 4 2 2 GLY N N 119.607 0.2 1 5 3 3 SER H H 8.592 0.02 1 6 3 3 SER HA H 4.497 0.02 1 7 3 3 SER HB2 H 3.797 0.02 1 8 3 3 SER CA C 57.930 0.2 1 9 3 3 SER CB C 63.805 0.2 1 10 3 3 SER N N 115.217 0.2 1 11 4 4 SER H H 8.379 0.02 1 12 4 4 SER HA H 4.364 0.02 1 13 4 4 SER HB2 H 3.754 0.02 1 14 4 4 SER CA C 57.766 0.2 1 15 4 4 SER CB C 63.641 0.2 1 16 4 4 SER N N 117.560 0.2 1 17 5 5 HIS H H 8.480 0.02 1 18 5 5 HIS HA H 4.629 0.02 1 19 5 5 HIS HB2 H 3.180 0.02 2 20 5 5 HIS HB3 H 3.017 0.02 2 21 5 5 HIS CA C 54.816 0.2 1 22 5 5 HIS CB C 28.670 0.2 1 23 5 5 HIS N N 119.652 0.2 1 24 6 6 HIS HA H 4.634 0.02 1 25 6 6 HIS HB2 H 3.173 0.02 2 26 6 6 HIS HB3 H 3.042 0.02 2 27 6 6 HIS CA C 55.004 0.2 1 28 6 6 HIS CB C 29.232 0.2 1 29 7 7 HIS H H 8.604 0.02 1 30 7 7 HIS HA H 4.667 0.02 1 31 7 7 HIS HB2 H 3.180 0.02 2 32 7 7 HIS HB3 H 3.121 0.02 2 33 7 7 HIS CA C 55.121 0.2 1 34 7 7 HIS CB C 29.513 0.2 1 35 7 7 HIS N N 119.543 0.2 1 36 8 8 HIS H H 8.674 0.02 1 37 8 8 HIS HA H 4.665 0.02 1 38 8 8 HIS HB2 H 3.156 0.02 1 39 8 8 HIS CA C 55.203 0.2 1 40 8 8 HIS CB C 29.606 0.2 1 41 8 8 HIS N N 120.106 0.2 1 42 9 9 HIS H H 8.689 0.02 1 43 9 9 HIS HA H 4.651 0.02 1 44 9 9 HIS HB2 H 3.161 0.02 1 45 9 9 HIS CA C 55.191 0.2 1 46 9 9 HIS CB C 29.571 0.2 1 47 9 9 HIS N N 120.691 0.2 1 48 10 10 HIS H H 8.664 0.02 1 49 10 10 HIS HA H 4.679 0.02 1 50 10 10 HIS HB2 H 3.180 0.02 1 51 10 10 HIS CA C 55.542 0.2 1 52 10 10 HIS CB C 29.700 0.2 1 53 10 10 HIS N N 121.408 0.2 1 54 11 11 SER H H 8.469 0.02 1 55 11 11 SER HA H 4.480 0.02 1 56 11 11 SER HB2 H 3.826 0.02 1 57 11 11 SER CA C 58.325 0.2 1 58 11 11 SER CB C 63.991 0.2 1 59 11 11 SER N N 118.628 0.2 1 60 12 12 SER H H 8.491 0.02 1 61 12 12 SER HA H 4.462 0.02 1 62 12 12 SER HB2 H 3.864 0.02 1 63 12 12 SER CA C 58.489 0.2 1 64 12 12 SER CB C 63.934 0.2 1 65 12 12 SER N N 118.150 0.2 1 66 13 13 GLY H H 8.348 0.02 1 67 13 13 GLY HA2 H 3.918 0.02 1 68 13 13 GLY CA C 45.044 0.2 1 69 13 13 GLY N N 110.250 0.2 1 70 14 14 LEU H H 8.040 0.02 1 71 14 14 LEU HA H 4.345 0.02 1 72 14 14 LEU HB2 H 1.523 0.02 1 73 14 14 LEU CA C 55.051 0.2 1 74 14 14 LEU CB C 42.644 0.2 1 75 14 14 LEU CD1 C 24.828 0.2 2 76 14 14 LEU CD2 C 23.488 0.2 2 77 14 14 LEU CG C 27.069 0.2 1 78 14 14 LEU N N 121.603 0.2 1 79 15 15 VAL H H 8.090 0.02 1 80 15 15 VAL HA H 4.364 0.02 1 81 15 15 VAL CA C 59.872 0.2 1 82 15 15 VAL CB C 32.895 0.2 1 83 15 15 VAL N N 122.843 0.2 1 84 16 16 PRO HA H 4.364 0.02 1 85 16 16 PRO HB2 H 2.240 0.02 2 86 16 16 PRO HB3 H 1.856 0.02 2 87 16 16 PRO CA C 63.267 0.2 1 88 16 16 PRO CB C 32.193 0.2 1 89 16 16 PRO CD C 51.062 0.2 1 90 16 16 PRO CG C 27.420 0.2 1 91 17 17 ARG H H 8.374 0.02 1 92 17 17 ARG HA H 4.282 0.02 1 93 17 17 ARG HB2 H 1.799 0.02 1 94 17 17 ARG CA C 56.525 0.2 1 95 17 17 ARG CB C 30.848 0.2 1 96 17 17 ARG CD C 43.384 0.2 1 97 17 17 ARG CG C 27.081 0.2 1 98 17 17 ARG N N 121.700 0.2 1 99 18 18 GLY H H 8.386 0.02 1 100 18 18 GLY HA2 H 3.935 0.02 1 101 18 18 GLY CA C 45.348 0.2 1 102 18 18 GLY N N 109.853 0.2 1 103 19 19 SER H H 8.103 0.02 1 104 19 19 SER HA H 4.368 0.02 1 105 19 19 SER HB2 H 3.779 0.02 1 106 19 19 SER CA C 58.515 0.2 1 107 19 19 SER CB C 63.993 0.2 1 108 19 19 SER N N 114.949 0.2 1 109 20 20 HIS H H 8.522 0.02 1 110 20 20 HIS HA H 4.680 0.02 1 111 20 20 HIS HB2 H 3.274 0.02 2 112 20 20 HIS HB3 H 3.129 0.2 2 113 20 20 HIS CA C 55.659 0.2 1 114 20 20 HIS CB C 28.868 0.2 1 115 20 20 HIS N N 119.860 0.2 1 116 21 21 MET H H 8.275 0.02 1 117 21 21 MET HA H 4.396 0.02 1 118 21 21 MET HB2 H 1.988 0.02 1 119 21 21 MET CA C 55.538 0.2 1 120 21 21 MET CB C 33.176 0.2 1 121 21 21 MET CG C 31.991 0.2 1 122 21 21 MET N N 120.903 0.2 1 123 22 22 LEU H H 8.176 0.02 1 124 22 22 LEU HA H 4.310 0.02 1 125 22 22 LEU HB2 H 1.562 0.02 1 126 22 22 LEU CA C 55.191 0.2 1 127 22 22 LEU CB C 42.598 0.2 1 128 22 22 LEU CD1 C 24.798 0.2 2 129 22 22 LEU CD2 C 23.587 0.2 2 130 22 22 LEU CG C 27.157 0.2 1 131 22 22 LEU N N 123.051 0.2 1 132 23 23 GLU H H 8.141 0.02 1 133 23 23 GLU HA H 4.374 0.02 1 134 23 23 GLU HB2 H 2.049 0.02 2 135 23 23 GLU HB3 H 1.895 0.02 2 136 23 23 GLU CA C 55.532 0.2 1 137 23 23 GLU CB C 29.045 0.2 1 138 23 23 GLU CG C 32.915 0.2 1 139 23 23 GLU N N 121.008 0.2 1 140 24 24 LEU H H 8.097 0.02 1 141 24 24 LEU HA H 4.392 0.02 1 142 24 24 LEU HB3 H 1.884 0.02 1 143 24 24 LEU CA C 53.143 0.2 1 144 24 24 LEU CB C 42.071 0.2 1 145 24 24 LEU N N 124.248 0.2 1 146 25 25 PRO HA H 4.399 0.02 1 147 25 25 PRO HB2 H 2.225 0.02 2 148 25 25 PRO HB3 H 1.884 0.02 2 149 25 25 PRO CA C 62.822 0.2 1 150 25 25 PRO CB C 32.052 0.2 1 151 25 25 PRO CD C 50.436 0.2 1 152 25 25 PRO CG C 27.479 0.2 1 153 26 26 LEU H H 8.146 0.02 1 154 26 26 LEU HA H 4.248 0.02 1 155 26 26 LEU HB2 H 1.551 0.02 1 156 26 26 LEU CA C 55.565 0.2 1 157 26 26 LEU CB C 42.574 0.2 1 158 26 26 LEU CD1 C 24.875 0.2 2 159 26 26 LEU CD2 C 23.400 0.2 2 160 26 26 LEU CG C 27.239 0.2 1 161 26 26 LEU N N 121.640 0.2 1 162 27 27 ASP H H 8.309 0.02 1 163 27 27 ASP HA H 4.676 0.02 1 164 27 27 ASP HB2 H 2.880 0.02 2 165 27 27 ASP CA C 53.273 0.2 1 166 27 27 ASP CB C 38.899 0.2 1 167 27 27 ASP N N 119.959 0.2 1 168 28 28 SER H H 8.209 0.02 1 169 28 28 SER HA H 4.346 0.02 1 170 28 28 SER HB2 H 3.869 0.02 1 171 28 28 SER CA C 59.213 0.2 1 172 28 28 SER CB C 36.758 0.2 1 173 28 28 SER N N 116.173 0.2 1 174 29 29 ALA H H 8.273 0.02 1 175 29 29 ALA HA H 4.290 0.02 1 176 29 29 ALA HB H 1.411 0.02 1 177 29 29 ALA CA C 53.845 0.2 1 178 29 29 ALA CB C 18.932 0.2 1 179 29 29 ALA N N 125.067 0.2 1 180 30 30 THR H H 8.046 0.02 1 181 30 30 THR HA H 4.238 0.02 1 182 30 30 THR HB H 4.094 0.02 1 183 30 30 THR CA C 63.873 0.2 1 184 30 30 THR CB C 69.433 0.2 1 185 30 30 THR CG2 C 21.767 0.2 1 186 30 30 THR N N 112.615 0.2 1 187 31 31 THR H H 8.032 0.02 1 188 31 31 THR HA H 4.672 0.02 1 189 31 31 THR HB H 4.094 0.02 1 190 31 31 THR CA C 64.309 0.2 1 191 31 31 THR CB C 69.212 0.2 1 192 31 31 THR CG2 C 21.820 0.2 1 193 31 31 THR N N 115.741 0.2 1 194 32 32 GLU H H 8.265 0.02 1 195 32 32 GLU HA H 4.174 0.02 1 196 32 32 GLU HB2 H 2.070 0.02 1 197 32 32 GLU CA C 57.977 0.2 1 198 32 32 GLU CB C 28.389 0.2 1 199 32 32 GLU CG C 33.085 0.2 1 200 32 32 GLU N N 121.247 0.2 1 201 33 33 SER H H 8.141 0.02 1 202 33 33 SER HA H 4.294 0.02 1 203 33 33 SER HB2 H 3.917 0.02 1 204 33 33 SER CA C 60.353 0.2 1 205 33 33 SER CB C 63.208 0.2 1 206 33 33 SER N N 116.070 0.2 1 207 34 34 LEU H H 8.054 0.02 1 208 34 34 LEU HA H 4.111 0.02 1 209 34 34 LEU HB2 H 1.748 0.02 2 210 34 34 LEU HB3 H 1.544 0.02 2 211 34 34 LEU CA C 56.919 0.2 1 212 34 34 LEU CB C 42.059 0.2 1 213 34 34 LEU CD1 C 24.834 0.2 2 214 34 34 LEU CD2 C 23.382 0.2 2 215 34 34 LEU N N 123.378 0.2 1 216 35 35 ARG H H 7.682 0.02 1 217 35 35 ARG HA H 4.062 0.02 1 218 35 35 ARG HB2 H 1.825 0.02 1 219 35 35 ARG CA C 58.437 0.2 1 220 35 35 ARG CB C 30.250 0.2 1 221 35 35 ARG CD C 43.396 0.2 1 222 35 35 ARG CG C 27.485 0.2 1 223 35 35 ARG N N 118.201 0.2 1 224 36 36 ALA H H 8.012 0.02 1 225 36 36 ALA HA H 4.143 0.02 1 226 36 36 ALA HB H 1.432 0.02 1 227 36 36 ALA CA C 54.222 0.2 1 228 36 36 ALA CB C 18.534 0.2 1 229 36 36 ALA N N 122.787 0.2 1 230 37 37 ALA H H 8.080 0.02 1 231 37 37 ALA HA H 4.217 0.02 1 232 37 37 ALA HB H 1.421 0.02 1 233 37 37 ALA CA C 53.856 0.2 1 234 37 37 ALA CB C 19.026 0.2 1 235 37 37 ALA N N 121.239 0.2 1 236 38 38 THR H H 7.908 0.02 1 237 38 38 THR HA H 4.396 0.02 1 238 38 38 THR HB H 4.063 0.02 1 239 38 38 THR CA C 63.864 0.2 1 240 38 38 THR CB C 69.693 0.2 1 241 38 38 THR CG2 C 21.387 0.2 1 242 38 38 THR N N 111.091 0.2 1 243 39 39 HIS H H 8.201 0.02 1 244 39 39 HIS HA H 4.425 0.02 1 245 39 39 HIS HB2 H 3.268 0.02 1 246 39 39 HIS CB C 28.553 0.2 1 247 39 39 HIS N N 119.152 0.2 1 248 40 40 ASP H H 8.329 0.02 1 249 40 40 ASP HA H 4.683 0.02 1 250 40 40 ASP HB2 H 2.919 0.02 2 251 40 40 ASP HB3 H 2.749 0.02 2 252 40 40 ASP CB C 38.969 0.2 1 253 40 40 ASP N N 118.692 0.2 1 254 41 41 VAL H H 7.895 0.02 1 255 41 41 VAL HA H 3.822 0.02 1 256 41 41 VAL HB H 2.058 0.02 1 257 41 41 VAL CA C 64.227 0.2 1 258 41 41 VAL CB C 32.403 0.2 1 259 41 41 VAL CG1 C 21.024 0.2 1 260 41 41 VAL N N 121.184 0.2 1 261 42 42 LEU H H 8.109 0.02 1 262 42 42 LEU HA H 4.158 0.02 1 263 42 42 LEU HB2 H 1.682 0.02 2 264 42 42 LEU HB3 H 1.504 0.02 2 265 42 42 LEU CA C 56.619 0.2 1 266 42 42 LEU CB C 42.004 0.2 1 267 42 42 LEU CD1 C 24.997 0.2 2 268 42 42 LEU CD2 C 23.160 0.2 2 269 42 42 LEU N N 122.692 0.2 1 270 43 43 ALA H H 7.969 0.02 1 271 43 43 ALA HA H 4.124 0.02 1 272 43 43 ALA HB H 1.334 0.02 1 273 43 43 ALA CA C 53.927 0.2 1 274 43 43 ALA CB C 18.499 0.2 1 275 43 43 ALA N N 122.178 0.2 1 276 44 44 GLY H H 8.036 0.02 1 277 44 44 GLY HA2 H 3.905 0.02 1 278 44 44 GLY CA C 45.652 0.2 1 279 44 44 GLY N N 106.441 0.2 1 280 45 45 LEU H H 7.777 0.02 1 281 45 45 LEU HA H 4.347 0.02 1 282 45 45 LEU HB2 H 1.691 0.02 2 283 45 45 LEU HB3 H 1.593 0.02 2 284 45 45 LEU CA C 56.139 0.2 1 285 45 45 LEU CB C 42.750 0.2 1 286 45 45 LEU CD1 C 25.208 0.2 2 287 45 45 LEU CD2 C 23.886 0.2 2 288 45 45 LEU N N 121.679 0.2 1 289 46 46 THR H H 7.960 0.02 1 290 46 46 THR HA H 4.503 0.02 1 291 46 46 THR HB H 4.249 0.02 1 292 46 46 THR HG2 H 1.249 0.02 1 293 46 46 THR CA C 62.658 0.2 1 294 46 46 THR CB C 70.148 0.2 1 295 46 46 THR CG2 C 21.638 0.2 1 296 46 46 THR N N 113.193 0.2 1 297 47 47 ALA H H 8.416 0.02 1 298 47 47 ALA HA H 4.093 0.02 1 299 47 47 ALA HB H 1.450 0.02 1 300 47 47 ALA CB C 18.394 0.2 1 301 47 47 ALA N N 123.594 0.2 1 302 48 48 ARG H H 8.100 0.02 1 303 48 48 ARG HA H 4.038 0.02 1 304 48 48 ARG HB2 H 1.839 0.02 1 305 48 48 ARG CA C 59.124 0.2 1 306 48 48 ARG CB C 30.320 0.2 1 307 48 48 ARG CD C 43.425 0.2 1 308 48 48 ARG CG C 27.423 0.2 1 309 48 48 ARG N N 117.558 0.2 1 310 49 49 GLU H H 7.822 0.02 1 311 49 49 GLU HA H 3.975 0.02 1 312 49 49 GLU HB2 H 2.183 0.02 2 313 49 49 GLU HB3 H 1.980 0.02 2 314 49 49 GLU CA C 58.456 0.2 1 315 49 49 GLU CB C 28.412 0.2 1 316 49 49 GLU CG C 33.372 0.2 1 317 49 49 GLU N N 118.301 0.2 1 318 50 50 ALA H H 8.405 0.02 1 319 50 50 ALA HA H 4.056 0.02 1 320 50 50 ALA HB H 1.461 0.02 1 321 50 50 ALA CA C 55.039 0.2 1 322 50 50 ALA CB C 18.113 0.2 1 323 50 50 ALA N N 120.754 0.2 1 324 51 51 LYS H H 7.750 0.02 1 325 51 51 LYS HA H 3.975 0.02 1 326 51 51 LYS HB2 H 1.931 0.02 1 327 51 51 LYS CA C 59.697 0.2 1 328 51 51 LYS CB C 32.638 0.2 1 329 51 51 LYS CD C 29.474 0.2 1 330 51 51 LYS CE C 42.161 0.2 1 331 51 51 LYS CG C 25.231 0.2 1 332 51 51 LYS N N 117.558 0.2 1 333 52 52 VAL H H 7.727 0.02 1 334 52 52 VAL HA H 3.864 0.02 1 335 52 52 VAL HB H 2.065 0.02 1 336 52 52 VAL CA C 64.472 0.2 1 337 52 52 VAL CB C 32.405 0.2 1 338 52 52 VAL CG1 C 21.030 0.2 1 339 52 52 VAL N N 119.243 0.2 1 340 53 53 LEU H H 7.977 0.02 1 341 53 53 LEU HA H 4.220 0.02 1 342 53 53 LEU HB2 H 1.514 0.02 1 343 53 53 LEU CA C 55.940 0.2 1 344 53 53 LEU CB C 42.153 0.2 1 345 53 53 LEU CD1 C 24.845 0.2 2 346 53 53 LEU CD2 C 23.341 0.2 2 347 53 53 LEU CG C 27.139 0.2 1 348 53 53 LEU N N 121.039 0.2 1 349 54 54 ARG H H 8.038 0.02 1 350 54 54 ARG HA H 4.187 0.02 1 351 54 54 ARG HB2 H 1.669 0.02 1 352 54 54 ARG N N 118.425 0.2 1 353 55 55 MET H H 8.124 0.02 1 354 55 55 MET HA H 4.544 0.02 1 355 55 55 MET HB2 H 2.830 0.02 1 356 55 55 MET CA C 57.087 0.2 1 357 55 55 MET N N 120.296 0.2 1 358 56 56 ARG H H 7.988 0.02 1 359 56 56 ARG HA H 4.089 0.02 1 360 56 56 ARG HB2 H 1.444 0.02 1 361 56 56 ARG CA C 54.486 0.2 1 362 56 56 ARG CB C 30.671 0.2 1 363 56 56 ARG CD C 42.240 0.2 1 364 56 56 ARG CG C 27.183 0.2 1 365 56 56 ARG N N 120.590 0.2 1 366 57 57 PHE H H 8.045 0.02 1 367 57 57 PHE HA H 4.699 0.02 1 368 57 57 PHE HB2 H 3.268 0.02 2 369 57 57 PHE HB3 H 2.949 0.02 2 370 57 57 PHE CA C 58.012 0.2 1 371 57 57 PHE CB C 40.257 0.2 1 372 57 57 PHE N N 118.034 0.2 1 373 58 58 GLY H H 7.902 0.02 1 374 58 58 GLY HA2 H 4.127 0.02 2 375 58 58 GLY CA C 46.202 0.2 1 376 58 58 GLY N N 108.782 0.2 1 377 59 59 ILE H H 7.735 0.02 1 378 59 59 ILE HA H 4.078 0.02 1 379 59 59 ILE HB H 1.777 0.02 1 380 59 59 ILE HD1 H 0.823 0.02 1 381 59 59 ILE CA C 61.500 0.2 1 382 59 59 ILE CB C 39.180 0.2 1 383 59 59 ILE CD1 C 13.085 0.2 1 384 59 59 ILE CG1 C 27.370 0.2 1 385 59 59 ILE CG2 C 17.305 0.2 1 386 59 59 ILE N N 118.754 0.2 1 387 60 60 ASP H H 8.389 0.02 1 388 60 60 ASP HA H 4.650 0.02 1 389 60 60 ASP HB2 H 2.921 0.02 2 390 60 60 ASP HB3 H 2.752 0.02 2 391 60 60 ASP CA C 53.190 0.2 1 392 60 60 ASP CB C 39.110 0.2 1 393 60 60 ASP N N 122.033 0.2 1 394 61 61 MET H H 8.225 0.02 1 395 61 61 MET HA H 4.639 0.02 1 396 61 61 MET HB2 H 2.026 0.02 1 397 61 61 MET CA C 56.151 0.2 1 398 61 61 MET CB C 32.661 0.2 1 399 61 61 MET N N 120.307 0.2 1 400 62 62 ASN H H 8.237 0.02 1 401 62 62 ASN HA H 4.678 0.02 1 402 62 62 ASN HB2 H 2.787 0.02 1 403 62 62 ASN CA C 53.927 0.2 1 404 62 62 ASN CB C 38.911 0.2 1 405 62 62 ASN N N 118.360 0.2 1 406 63 63 THR H H 7.959 0.02 1 407 63 63 THR HA H 4.702 0.02 1 408 63 63 THR HB H 4.173 0.02 1 409 63 63 THR CA C 63.103 0.2 1 410 63 63 THR CB C 69.692 0.2 1 411 63 63 THR CG2 C 21.559 0.2 1 412 63 63 THR N N 113.932 0.2 1 413 64 64 ASP H H 8.297 0.02 1 414 64 64 ASP HA H 4.567 0.02 1 415 64 64 ASP HB2 H 2.758 0.02 1 416 64 64 ASP CA C 54.372 0.2 1 417 64 64 ASP CB C 38.267 0.2 1 418 64 64 ASP N N 120.398 0.2 1 419 65 65 TYR H H 8.003 0.02 1 420 65 65 TYR HA H 4.464 0.02 1 421 65 65 TYR HB2 H 2.998 0.02 1 422 65 65 TYR CA C 59.264 0.2 1 423 65 65 TYR CB C 38.398 0.2 1 424 65 65 TYR N N 120.180 0.2 1 425 66 66 THR H H 7.858 0.02 1 426 66 66 THR HA H 4.110 0.02 1 427 66 66 THR HB H 4.306 0.02 1 428 66 66 THR CA C 63.875 0.2 1 429 66 66 THR CB C 69.809 0.2 1 430 66 66 THR CG2 C 21.779 0.2 1 431 66 66 THR N N 113.769 0.2 1 432 67 67 LEU H H 8.071 0.02 1 433 67 67 LEU HA H 4.236 0.02 1 434 67 67 LEU HB2 H 1.662 0.02 2 435 67 67 LEU HB3 H 1.507 0.02 2 436 67 67 LEU CA C 55.612 0.2 1 437 67 67 LEU CB C 42.083 0.2 1 438 67 67 LEU CD1 C 24.836 0.2 2 439 67 67 LEU CD2 C 23.356 0.2 2 440 67 67 LEU CG C 27.142 0.2 1 441 67 67 LEU N N 121.498 0.2 1 442 68 68 GLU H H 8.032 0.02 1 443 68 68 GLU HA H 4.211 0.02 1 444 68 68 GLU HB2 H 2.005 0.02 1 445 68 68 GLU CA C 56.046 0.2 1 446 68 68 GLU CB C 28.616 0.2 1 447 68 68 GLU CG C 33.158 0.2 1 448 68 68 GLU N N 119.547 0.2 1 449 69 69 GLU H H 8.040 0.02 1 450 69 69 GLU HA H 4.120 0.02 1 451 69 69 GLU HB2 H 2.051 0.02 1 452 69 69 GLU CA C 57.485 0.2 1 453 69 69 GLU CB C 28.506 0.2 1 454 69 69 GLU CG C 33.322 0.2 1 455 69 69 GLU N N 119.342 0.2 1 456 70 70 VAL H H 7.929 0.02 1 457 70 70 VAL HA H 3.829 0.02 1 458 70 70 VAL HB H 2.079 0.02 1 459 70 70 VAL CA C 64.660 0.2 1 460 70 70 VAL CB C 32.368 0.2 1 461 70 70 VAL CG1 C 21.331 0.2 1 462 70 70 VAL N N 119.145 0.2 1 463 71 71 GLY H H 8.255 0.02 1 464 71 71 GLY HA2 H 3.902 0.02 1 465 71 71 GLY CA C 46.320 0.2 1 466 71 71 GLY N N 108.785 0.2 1 467 72 72 LYS H H 7.967 0.02 1 468 72 72 LYS HA H 4.197 0.02 1 469 72 72 LYS HB2 H 1.834 0.02 1 470 72 72 LYS CA C 57.825 0.2 1 471 72 72 LYS CB C 32.567 0.2 1 472 72 72 LYS CD C 29.178 0.2 1 473 72 72 LYS CG C 25.047 0.2 1 474 72 72 LYS N N 120.591 0.2 1 475 73 73 GLN H H 8.164 0.02 1 476 73 73 GLN HB2 H 3.109 0.02 1 477 73 73 GLN N N 118.454 0.2 1 478 74 74 PHE HA H 4.425 0.02 1 479 74 74 PHE HB2 H 3.110 0.02 1 480 74 74 PHE CB C 39.145 0.2 1 481 75 75 ASP H H 8.168 0.02 1 482 75 75 ASP HA H 4.444 0.02 1 483 75 75 ASP HB2 H 2.877 0.02 1 484 75 75 ASP CB C 38.853 0.2 1 485 75 75 ASP N N 119.596 0.2 1 486 76 76 VAL H H 8.108 0.02 1 487 76 76 VAL HA H 3.847 0.02 1 488 76 76 VAL HB H 2.118 0.02 1 489 76 76 VAL CA C 65.596 0.2 1 490 76 76 VAL CB C 32.041 0.2 1 491 76 76 VAL CG1 C 21.319 0.2 1 492 76 76 VAL N N 120.317 0.2 1 493 77 77 THR H H 7.892 0.02 1 494 77 77 THR HA H 3.669 0.02 1 495 77 77 THR HB H 2.175 0.02 1 496 77 77 THR CB C 69.236 0.2 1 497 77 77 THR N N 116.733 0.2 1 498 78 78 ARG H H 8.179 0.02 1 499 78 78 ARG HA H 4.066 0.02 1 500 78 78 ARG HB2 H 1.630 0.02 2 501 78 78 ARG HB3 H 1.462 0.02 2 502 78 78 ARG CA C 57.356 0.2 1 503 78 78 ARG CB C 30.285 0.2 1 504 78 78 ARG CD C 43.083 0.2 1 505 78 78 ARG CG C 26.797 0.2 1 506 78 78 ARG N N 120.254 0.2 1 507 79 79 GLU H H 7.935 0.02 1 508 79 79 GLU HA H 4.124 0.02 1 509 79 79 GLU HB2 H 2.005 0.02 1 510 79 79 GLU CA C 57.942 0.2 1 511 79 79 GLU CB C 30.249 0.2 1 512 79 79 GLU CG C 33.667 0.2 1 513 79 79 GLU N N 115.935 0.2 1 514 80 80 ARG H H 8.206 0.02 1 515 80 80 ARG HA H 3.896 0.02 1 516 80 80 ARG HB2 H 1.767 0.02 1 517 80 80 ARG CA C 59.326 0.2 1 518 80 80 ARG CB C 30.273 0.2 1 519 80 80 ARG CD C 43.405 0.2 1 520 80 80 ARG CG C 27.628 0.2 1 521 80 80 ARG N N 120.363 0.2 1 522 81 81 ILE H H 7.966 0.02 1 523 81 81 ILE HA H 3.713 0.02 1 524 81 81 ILE HB H 1.863 0.02 1 525 81 81 ILE CB C 37.694 0.2 1 526 81 81 ILE N N 118.559 0.2 1 527 82 82 ARG H H 7.987 0.02 1 528 82 82 ARG HA H 4.057 0.02 1 529 82 82 ARG HB2 H 1.907 0.02 1 530 82 82 ARG CA C 56.092 0.2 1 531 82 82 ARG CB C 30.343 0.2 1 532 82 82 ARG CD C 42.547 0.2 1 533 82 82 ARG CG C 27.747 0.2 1 534 82 82 ARG N N 119.937 0.2 1 535 83 83 GLN H H 8.044 0.02 1 536 83 83 GLN HA H 4.261 0.02 1 537 83 83 GLN HB2 H 2.157 0.02 2 538 83 83 GLN HB3 H 2.005 0.02 2 539 83 83 GLN CG C 33.400 0.2 1 540 83 83 GLN N N 117.876 0.2 1 541 84 84 ILE H H 8.128 0.02 1 542 84 84 ILE HA H 3.717 0.02 1 543 84 84 ILE HB H 1.932 0.02 1 544 84 84 ILE CA C 65.022 0.2 1 545 84 84 ILE CB C 38.454 0.2 1 546 84 84 ILE CG2 C 17.056 0.2 1 547 84 84 ILE N N 120.837 0.2 1 548 85 85 GLU H H 8.442 0.02 1 549 85 85 GLU HA H 4.082 0.02 1 550 85 85 GLU HB2 H 2.114 0.02 1 551 85 85 GLU CA C 58.305 0.2 1 552 85 85 GLU CG C 33.342 0.2 1 553 85 85 GLU N N 119.878 0.2 1 554 86 86 ALA H H 8.069 0.02 1 555 86 86 ALA HA H 4.083 0.02 1 556 86 86 ALA HB H 1.430 0.02 1 557 86 86 ALA CB C 18.452 0.2 1 558 86 86 ALA N N 120.272 0.2 1 559 87 87 LYS H H 8.014 0.02 1 560 87 87 LYS HA H 4.014 0.02 1 561 87 87 LYS HB2 H 1.885 0.02 1 562 87 87 LYS CA C 58.667 0.2 1 563 87 87 LYS CB C 32.591 0.2 1 564 87 87 LYS CE C 42.009 0.2 1 565 87 87 LYS CG C 25.278 0.2 1 566 87 87 LYS N N 118.002 0.2 1 567 88 88 ALA H H 7.954 0.02 1 568 88 88 ALA HA H 3.987 0.02 1 569 88 88 ALA HB H 1.430 0.02 1 570 88 88 ALA CA C 54.942 0.2 1 571 88 88 ALA CB C 18.254 0.2 1 572 88 88 ALA N N 122.207 0.2 1 573 89 89 LEU H H 7.722 0.02 1 574 89 89 LEU HA H 4.306 0.02 1 575 89 89 LEU HB2 H 1.553 0.02 1 576 89 89 LEU CA C 55.179 0.2 1 577 89 89 LEU CB C 42.668 0.2 1 578 89 89 LEU CD1 C 24.856 0.2 2 579 89 89 LEU CD2 C 23.364 0.2 2 580 89 89 LEU N N 117.810 0.2 1 581 90 90 ARG H H 7.915 0.02 1 582 90 90 ARG HA H 4.115 0.02 1 583 90 90 ARG HB2 H 1.743 0.02 2 584 90 90 ARG HB3 H 1.545 0.02 2 585 90 90 ARG CA C 57.930 0.2 1 586 90 90 ARG CB C 30.367 0.2 1 587 90 90 ARG CD C 43.495 0.2 1 588 90 90 ARG CG C 27.525 0.2 1 589 90 90 ARG N N 120.775 0.2 1 590 91 91 LYS H H 7.744 0.02 1 591 91 91 LYS HA H 4.211 0.02 1 592 91 91 LYS HB2 H 1.837 0.02 1 593 91 91 LYS CA C 56.830 0.2 1 594 91 91 LYS CB C 33.188 0.2 1 595 91 91 LYS CD C 29.093 0.2 1 596 91 91 LYS CE C 42.213 0.2 1 597 91 91 LYS CG C 25.038 0.2 1 598 91 91 LYS N N 118.576 0.2 1 599 92 92 LEU H H 7.774 0.02 1 600 92 92 LEU HA H 4.224 0.02 1 601 92 92 LEU HB2 H 1.673 0.02 2 602 92 92 LEU HB3 H 1.498 0.02 2 603 92 92 LEU CA C 55.425 0.2 1 604 92 92 LEU CB C 42.503 0.2 1 605 92 92 LEU CD1 C 25.082 0.2 2 606 92 92 LEU CD2 C 23.373 0.2 2 607 92 92 LEU CG C 27.177 0.2 1 608 92 92 LEU N N 120.373 0.2 1 609 93 93 ARG H H 8.022 0.02 1 610 93 93 ARG HA H 4.197 0.02 1 611 93 93 ARG HB2 H 1.707 0.02 1 612 93 93 ARG CA C 56.233 0.2 1 613 93 93 ARG CB C 30.789 0.2 1 614 93 93 ARG CD C 43.316 0.2 1 615 93 93 ARG CG C 27.165 0.2 1 616 93 93 ARG N N 119.664 0.2 1 617 94 94 HIS H H 8.334 0.02 1 618 94 94 HIS HA H 4.478 0.02 1 619 94 94 HIS N N 118.400 0.2 1 620 95 95 PRO HA H 4.478 0.02 1 621 95 95 PRO HB2 H 2.219 0.02 2 622 95 95 PRO HB3 H 1.907 0.02 2 623 95 95 PRO CA C 63.185 0.2 1 624 95 95 PRO CB C 32.474 0.2 1 625 95 95 PRO CD C 50.514 0.2 1 626 95 95 PRO CG C 27.177 0.2 1 627 96 96 SER H H 8.308 0.02 1 628 96 96 SER HA H 4.499 0.02 1 629 96 96 SER HB2 H 4.029 0.02 2 630 96 96 SER HB3 H 3.885 0.02 2 631 96 96 SER CA C 57.661 0.2 1 632 96 96 SER CB C 64.402 0.2 1 633 96 96 SER N N 116.230 0.2 1 634 97 97 ARG H H 8.574 0.02 1 635 97 97 ARG HA H 4.190 0.02 1 636 97 97 ARG HB2 H 1.834 0.02 1 637 97 97 ARG CA C 57.906 0.2 1 638 97 97 ARG CB C 30.308 0.2 1 639 97 97 ARG CD C 43.410 0.2 1 640 97 97 ARG CG C 27.200 0.2 1 641 97 97 ARG N N 122.514 0.2 1 642 98 98 SER H H 8.262 0.02 1 643 98 98 SER HA H 4.260 0.02 1 644 98 98 SER HB2 H 3.883 0.02 1 645 98 98 SER CA C 59.803 0.2 1 646 98 98 SER CB C 63.313 0.2 1 647 98 98 SER N N 114.336 0.2 1 648 99 99 GLU H H 8.011 0.02 1 649 99 99 GLU HA H 4.208 0.02 1 650 99 99 GLU HB2 H 2.065 0.02 1 651 99 99 GLU CA C 57.169 0.02 1 652 99 99 GLU CB C 29.033 0.2 1 653 99 99 GLU CG C 33.672 0.2 1 654 99 99 GLU N N 121.910 0.2 1 655 100 100 VAL H H 7.981 0.02 1 656 100 100 VAL HA H 4.369 0.02 1 657 100 100 VAL HB H 2.030 0.02 1 658 100 100 VAL CA C 64.133 0.2 1 659 100 100 VAL CB C 32.415 0.2 1 660 100 100 VAL N N 120.441 0.2 1 661 101 101 LEU H H 8.086 0.02 1 662 101 101 LEU HA H 4.004 0.02 1 663 101 101 LEU HB2 H 1.562 0.02 1 664 101 101 LEU CA C 55.365 0.2 1 665 101 101 LEU CB C 42.106 0.2 1 666 101 101 LEU CD1 C 24.754 0.2 2 667 101 101 LEU CD2 C 23.607 0.2 2 668 101 101 LEU CG C 27.200 0.2 1 669 101 101 LEU N N 124.151 0.2 1 670 102 102 ARG H H 8.128 0.02 1 671 102 102 ARG HA H 4.131 0.02 1 672 102 102 ARG HB2 H 1.798 0.02 1 673 102 102 ARG CA C 57.473 0.2 1 674 102 102 ARG CB C 30.308 0.2 1 675 102 102 ARG CD C 43.387 0.2 1 676 102 102 ARG CG C 27.247 0.2 1 677 102 102 ARG N N 120.522 0.2 1 678 103 103 SER H H 7.927 0.02 1 679 103 103 SER HA H 4.295 0.02 1 680 103 103 SER HB2 H 3.797 0.02 1 681 103 103 SER CA C 59.639 0.2 1 682 103 103 SER CB C 63.723 0.2 1 683 103 103 SER N N 114.858 0.2 1 684 104 104 PHE H H 7.924 0.02 1 685 104 104 PHE HA H 4.541 0.02 1 686 104 104 PHE HB2 H 3.093 0.02 1 687 104 104 PHE CB C 39.520 0.2 1 688 104 104 PHE N N 120.667 0.2 1 689 105 105 LEU H H 7.877 0.02 1 690 105 105 LEU HA H 4.077 0.02 1 691 105 105 LEU HB2 H 1.621 0.02 1 692 105 105 LEU CA C 55.484 0.2 1 693 105 105 LEU CB C 42.375 0.2 1 694 105 105 LEU CD1 C 24.988 0.2 2 695 105 105 LEU CD2 C 23.349 0.2 2 696 105 105 LEU CG C 27.188 0.2 1 697 105 105 LEU N N 120.211 0.2 1 698 106 106 ASP H H 8.058 0.02 1 699 106 106 ASP HA H 4.683 0.02 1 700 106 106 ASP HB2 H 2.919 0.02 2 701 106 106 ASP HB3 H 2.753 0.02 2 702 106 106 ASP CA C 53.003 0.2 1 703 106 106 ASP CB C 38.501 0.2 1 704 106 106 ASP N N 118.045 0.2 1 705 107 107 ASP H H 7.882 0.02 1 706 107 107 ASP N N 120.920 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details '0.01, 0.09, 0.17, 0.29, 0.41, 0.55, 0.69, 0.85, 1.01, 1.25' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name '4 sigma70' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 SER N 1.61 0.11 2 4 SER N 1.07 0.19 3 5 HIS N 0.91 0.22 4 6 HIS N 0.78 0.02 5 7 HIS N 0.66 0.01 6 8 HIS N 0.65 0.03 7 9 HIS N 0.66 0.02 8 10 HIS N 0.60 0.04 9 11 SER N 0.68 0.03 10 12 SER N 0.94 0.11 11 13 GLY N 0.80 0.02 12 14 LEU N 0.70 0.01 13 15 VAL N 0.82 0.04 14 17 ARG N 0.69 0.15 15 18 GLY N 0.70 0.02 16 19 SER N 0.68 0.01 17 20 HIS N 0.68 0.01 18 21 MET N 0.66 0.01 19 22 LEU N 0.63 0.03 20 23 GLU N 0.62 0.04 21 24 LEU N 0.68 0.03 22 26 LEU N 0.60 0.01 23 27 ASP N 0.62 0.02 24 28 SER N 0.59 0.05 25 29 ALA N 0.56 0.01 26 30 THR N 0.63 0.05 27 31 THR N 0.55 0.01 28 32 GLU N 0.56 0.00 29 33 SER N 0.57 0.01 30 34 LEU N 0.58 0.02 31 35 ARG N 0.61 0.02 32 36 ALA N 0.61 0.02 33 37 ALA N 0.60 0.01 34 38 THR N 0.64 0.02 35 39 HIS N 0.59 0.02 36 40 ASP N 0.67 0.06 37 41 VAL N 0.36 0.07 38 42 LEU N 0.57 0.01 39 43 ALA N 0.58 0.01 40 44 GLY N 0.60 0.01 41 45 LEU N 0.59 0.03 42 46 THR N 0.55 0.01 43 47 ALA N 0.52 0.02 44 48 ARG N 0.57 0.01 45 49 GLU N 0.50 0.06 46 50 ALA N 0.51 0.01 47 51 LYS N 0.65 0.04 48 52 VAL N 0.56 0.01 49 53 LEU N 0.64 0.02 50 54 ARG N 0.59 0.02 51 55 MET N 0.61 0.02 52 56 ARG N 0.64 0.02 53 57 PHE N 0.58 0.03 54 58 GLY N 0.63 0.03 55 59 ILE N 0.58 0.02 56 60 ASP N 0.56 0.01 57 61 MET N 0.55 0.05 58 62 ASN N 0.56 0.02 59 63 THR N 0.62 0.02 60 64 ASP N 0.48 0.03 61 65 TYR N 0.53 0.02 62 66 THR N 0.54 0.01 63 67 LEU N 0.59 0.01 64 68 GLU N 0.56 0.01 65 69 GLU N 0.56 0.02 66 70 VAL N 0.56 0.01 67 71 GLY N 0.59 0.04 68 72 LYS N 0.53 0.11 69 73 GLN N 0.64 0.01 70 75 ASP N 0.63 0.04 71 76 VAL N 0.61 0.08 72 77 THR N 0.69 0.04 73 78 ARG N 0.53 0.01 74 79 GLU N 0.51 0.02 75 80 ARG N 0.65 0.01 76 81 ILE N 0.72 0.03 77 82 ARG N 0.42 0.04 78 83 GLN N 0.54 0.01 79 84 ILE N 0.60 0.06 80 85 GLU N 0.61 0.06 81 86 ALA N 0.57 0.03 82 87 LYS N 0.66 0.05 83 88 ALA N 0.61 0.03 84 89 LEU N 0.46 0.01 85 90 ARG N 0.53 0.01 86 91 LYS N 0.59 0.03 87 92 LEU N 0.49 0.03 88 93 ARG N 0.58 0.01 89 94 HIS N 0.56 0.05 90 96 SER N 0.56 0.01 91 97 ARG N 0.70 0.05 92 98 SER N 0.54 0.02 93 99 GLU N 0.65 0.10 94 100 VAL N 0.49 0.05 95 101 LEU N 0.64 0.01 96 102 ARG N 0.60 0.02 97 103 SER N 0.50 0.04 98 104 PHE N 0.50 0.02 99 105 LEU N 0.70 0.05 100 106 ASP N 0.65 0.01 101 107 ASP N 0.67 0.07 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details '0.01, 0.03, 0.05, 0.09, 0.13, 0.17, 0.21, 0.25' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name '4 sigma70' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 SER N 3.11 3.34 . . 2 4 SER N 0.55 0.07 . . 3 5 HIS N 0.86 0.04 . . 4 6 HIS N 0.60 0.02 . . 5 7 HIS N 0.58 0.04 . . 6 8 HIS N 0.40 0.04 . . 7 9 HIS N 0.44 0.02 . . 8 10 HIS N 0.40 0.13 . . 9 11 SER N 0.42 0.03 . . 10 12 SER N 0.56 0.04 . . 11 13 GLY N 0.62 0.01 . . 12 14 LEU N 1.04 0.24 . . 13 15 VAL N 0.64 0.02 . . 14 17 ARG N 0.38 0.05 . . 15 18 GLY N 0.58 0.05 . . 16 19 SER N 0.46 0.06 . . 17 20 HIS N 0.60 0.20 . . 18 21 MET N 0.46 0.06 . . 19 22 LEU N 0.27 0.03 . . 20 23 GLU N 0.32 0.02 . . 21 24 LEU N 0.33 0.02 . . 22 26 LEU N 0.25 0.00 . . 23 27 ASP N 0.18 0.02 . . 24 28 SER N 0.29 0.06 . . 25 29 ALA N 0.16 0.02 . . 26 30 THR N 0.14 0.00 . . 27 31 THR N 0.12 0.01 . . 28 32 GLU N 0.12 0.00 . . 29 33 SER N 0.09 0.01 . . 30 34 LEU N 0.11 0.01 . . 31 35 ARG N 0.09 0.00 . . 32 36 ALA N 0.11 0.00 . . 33 37 ALA N 0.11 0.01 . . 34 38 THR N 0.11 0.00 . . 35 39 HIS N 0.11 0.00 . . 36 40 ASP N 0.12 0.02 . . 37 41 VAL N 0.46 0.08 . . 38 42 LEU N 0.15 0.01 . . 39 43 ALA N 0.09 0.00 . . 40 44 GLY N 0.10 0.00 . . 41 45 LEU N 0.09 0.01 . . 42 46 THR N 0.10 0.00 . . 43 47 ALA N 0.07 0.01 . . 44 48 ARG N 0.08 0.01 . . 45 49 GLU N 0.08 0.00 . . 46 50 ALA N 0.08 0.00 . . 47 51 LYS N 0.08 0.00 . . 48 52 VAL N 0.08 0.00 . . 49 53 LEU N 0.09 0.00 . . 50 54 ARG N 0.08 0.00 . . 51 55 MET N 0.14 0.00 . . 52 56 ARG N 0.15 0.01 . . 53 57 PHE N 0.10 0.00 . . 54 58 GLY N 0.11 0.00 . . 55 59 ILE N 0.11 0.00 . . 56 60 ASP N 0.10 0.00 . . 57 61 MET N 0.10 0.01 . . 58 62 ASN N 0.10 0.00 . . 59 63 THR N 0.11 0.00 . . 60 64 ASP N 0.10 0.00 . . 61 65 TYR N 0.09 0.00 . . 62 66 THR N 0.08 0.01 . . 63 67 LEU N 0.09 0.00 . . 64 68 GLU N 0.15 0.00 . . 65 69 GLU N 0.16 0.00 . . 66 70 VAL N 0.08 0.00 . . 67 71 GLY N 0.08 0.00 . . 68 72 LYS N 0.08 0.01 . . 69 73 GLN N 0.07 0.00 . . 70 75 ASP N 0.07 0.00 . . 71 76 VAL N 0.07 0.00 . . 72 77 THR N 0.06 0.00 . . 73 78 ARG N 0.08 0.00 . . 74 79 GLU N 0.08 0.00 . . 75 80 ARG N 0.09 0.00 . . 76 81 ILE N 0.07 0.00 . . 77 82 ARG N 0.08 0.00 . . 78 83 GLN N 0.14 0.02 . . 79 84 ILE N 0.08 0.00 . . 80 85 GLU N 0.13 0.07 . . 81 86 ALA N 0.08 0.00 . . 82 87 LYS N 0.08 0.00 . . 83 88 ALA N 0.07 0.00 . . 84 89 LEU N 0.10 0.01 . . 85 90 ARG N 0.21 0.01 . . 86 91 LYS N 0.11 0.01 . . 87 92 LEU N 0.12 0.00 . . 88 93 ARG N 0.04 0.00 . . 89 94 HIS N 0.19 0.00 . . 90 96 SER N 0.24 0.02 . . 91 97 ARG N 0.19 0.03 . . 92 98 SER N 0.16 0.01 . . 93 99 GLU N 0.20 0.02 . . 94 100 VAL N 0.21 0.01 . . 95 101 LEU N 0.19 0.03 . . 96 102 ARG N 0.08 0.00 . . 97 103 SER N 0.20 0.00 . . 98 104 PHE N 0.21 0.00 . . 99 105 LEU N 0.18 0.02 . . 100 106 ASP N 0.16 0.01 . . 101 107 ASP N 0.42 0.02 . . stop_ save_