data_4870 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 15N, and 13C resonance assignments for the whole region 4 of Escherichia coli RNA polymerase sigma70 subunit ; _BMRB_accession_number 4870 _BMRB_flat_file_name bmr4870.str _Entry_type original _Submission_date 2000-10-20 _Accession_date 2000-10-20 _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 Poznanski Jaroslaw . . 2 Zhukow Igor . . 3 Bolewska Krystyna . . 4 Wierzchowski Kazimierz L . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 T1_relaxation 1 T2_relaxation 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 567 "13C chemical shifts" 435 "15N chemical shifts" 108 "coupling constants" 66 "T1 relaxation values" 94 "T2 relaxation values" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-10 update BMRB 'T1 and T2 units changed from ms to s' 2008-08-28 update author 'update of the relationship loop' 2003-05-23 update author 'addition of coupling constants and relaxation data' 2001-06-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15930 '4 sigma70' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific 1H, 15N, and 13C resonance assignments for the whole region 4 of Escherichia coli RNA polymerase sigma70 subunit ; _Citation_status published _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 Poznanski Jaroslaw . . 2 Zhukov Igor . . 3 Bolewska Krystyna . . 4 Wierzchowski Kazimierz L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 181 _Page_last 182 _Year 2001 _Details . loop_ _Keyword 'E. coli RNA polymerase' sigma70 'NMR assignment' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Burton Z, Burgess RR, Lin J, Moore D, Holder S, Gross CA. The nucleotide sequence of the cloned rpoD gene for the RNA polymerase sigma subunit from E coli K12. Nucleic Acids Res. 1981 Jun 25;9(12):2889-903. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 82014879 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _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 . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR. 1995 Nov;6(3):277-93. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 96088118 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _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 . _Page_last . _Year . _Details . save_ save_ref_3 _Saveframe_category citation _Citation_full ; Bartels,CH; Xia,T-H; Billeter,M; Guntert,P; Wuthrich,K. (1995) The program XEASY for computer-supported NMR specreal analysis pf biological macromolecules. J. Biomol. NMR 5,1-10 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _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 . _Page_last . _Year . _Details . save_ save_ref_4 _Saveframe_category citation _Citation_full ; Wishart DS, Bigam CG, Yao J, Abildgaard F, Dyson HJ, Oldfield E, Markley JL, Sykes BD. 1H, 13C and 15N chemical shift referencing in biomolecular NMR. J Biomol NMR. 1995 Sep;6(2):135-40. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 96173087 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _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 . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_4_sigma70_system _Saveframe_category molecular_system _Mol_system_name 'region 4 of sigma70 of E. coli RNA polymerase holoenzyme' _Abbreviation_common '4 sigma70' _Enzyme_commission_number 2.7.7.6 loop_ _Mol_system_component_name _Mol_label '4 sigma70' $4_sigma70 stop_ _System_molecular_weight . _System_physical_state 'molten globule' _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' 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 'region 4 of sigma70 of E. coli RNA polymerase' _Abbreviation_common '4 sigma70' _Molecular_mass 12164 _Mol_thiol_state 'not present' _Details ; aa 1 is removed by the expresion system used. aa 2-21 are histag and thrombin specific cleavage site. aa 22 corresponds to L528 of the molecule studied. ; ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM LELPLDSATTESLRAATHDV LAGLTAREAKVLRMRFGIDM NTDYTLEEVGKQFDVTRERI RQIEAKALRKLRHPSRSEVL RSFLDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 SER 3 4 SER 4 5 HIS 5 6 HIS 6 7 HIS 7 8 HIS 8 9 HIS 9 10 HIS 10 11 SER 11 12 SER 12 13 GLY 13 14 LEU 14 15 VAL 15 16 PRO 16 17 ARG 17 18 GLY 18 19 SER 19 20 HIS 20 21 MET 21 22 LEU 22 23 GLU 23 24 LEU 24 25 PRO 25 26 LEU 26 27 ASP 27 28 SER 28 29 ALA 29 30 THR 30 31 THR 31 32 GLU 32 33 SER 33 34 LEU 34 35 ARG 35 36 ALA 36 37 ALA 37 38 THR 38 39 HIS 39 40 ASP 40 41 VAL 41 42 LEU 42 43 ALA 43 44 GLY 44 45 LEU 45 46 THR 46 47 ALA 47 48 ARG 48 49 GLU 49 50 ALA 50 51 LYS 51 52 VAL 52 53 LEU 53 54 ARG 54 55 MET 55 56 ARG 56 57 PHE 57 58 GLY 58 59 ILE 59 60 ASP 60 61 MET 61 62 ASN 62 63 THR 63 64 ASP 64 65 TYR 65 66 THR 66 67 LEU 67 68 GLU 68 69 GLU 69 70 VAL 70 71 GLY 71 72 LYS 72 73 GLN 73 74 PHE 74 75 ASP 75 76 VAL 76 77 THR 77 78 ARG 78 79 GLU 79 80 ARG 80 81 ILE 81 82 ARG 82 83 GLN 83 84 ILE 84 85 GLU 85 86 ALA 86 87 LYS 87 88 ALA 88 89 LEU 89 90 ARG 90 91 LYS 91 92 LEU 92 93 ARG 93 94 HIS 94 95 PRO 95 96 SER 96 97 ARG 97 98 SER 98 99 GLU 99 100 VAL 100 101 LEU 101 102 ARG 102 103 SER 103 104 PHE 104 105 LEU 105 106 ASP 106 107 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 15930 4_sigma70 100.00 107 100.00 100.00 1.57e-68 BMRB 15936 4_sigma70 100.00 107 100.00 100.00 1.57e-68 BMRB 15975 4_sigma70 100.00 107 100.00 100.00 1.57e-68 PDB 1TLH "T4 Asia Bound To Sigma70 Region 4" 76.42 81 100.00 100.00 3.84e-49 PDB 2P7V "Crystal Structure Of The Escherichia Coli Regulator Of Sigma 70, Rsd, In Complex With Sigma 70 Domain 4" 64.15 68 100.00 100.00 8.48e-40 PDB 3IYD "Three-Dimensional Em Structure Of An Intact Activator-Dependent Transcription Initiation Complex" 81.13 613 98.84 100.00 1.08e-47 PDB 3T72 "Phob(E)-Sigma70(4)-(Rnap-Betha-Flap-Tip-Helix)-Dna Transcription Activation Sub-Complex" 73.58 99 98.72 100.00 5.22e-46 PDB 4IGC "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme" 81.13 613 100.00 100.00 7.14e-49 PDB 4JK1 "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme In Complex With Guanosine Tetraphosphate (ppgpp)" 81.13 613 100.00 100.00 7.14e-49 PDB 4JK2 "X-ray Crystal Structure Of Escherichia Coli Sigma70 Holoenzyme In Complex With Guanosine Pentaphosphate (pppgpp)" 81.13 613 100.00 100.00 7.14e-49 PDB 4JKR "Crystal Structure Of E. Coli Rna Polymerase In Complex With Ppgpp" 81.13 628 100.00 100.00 1.53e-48 PDB 4KMU "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Rifampin" 81.13 613 100.00 100.00 7.14e-49 PDB 4KN4 "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Benzoxazinorifamycin-2b" 81.13 613 100.00 100.00 7.14e-49 PDB 4KN7 "X-ray Crystal Structure Of The Escherichia Coli Rna Polymerase In Complex With Benzoxazinorifamycin-2c" 81.13 613 100.00 100.00 7.14e-49 PDB 4LJZ "Crystal Structure Analysis Of The E.coli Holoenzyme" 81.13 522 100.00 100.00 4.70e-49 PDB 4LK0 "Crystal Structure Analysis Of The E.coli Holoenzyme/t7 Gp2 Complex" 81.13 522 100.00 100.00 4.70e-49 PDB 4LK1 "Crystal Structure Analysis Of The E.coli Holoenzyme" 81.13 613 100.00 100.00 7.14e-49 PDB 4LLG "Crystal Structure Analysis Of The E.coli Holoenzyme/gp2 Complex" 81.13 613 100.00 100.00 7.14e-49 PDB 4MEX "Crystal Structure Of Escherichia Coli Rna Polymerase In Complex With Salinamide A" 81.13 613 100.00 100.00 7.14e-49 PDB 4MEY "Crystal Structure Of Escherichia Coli Rna Polymerase Holoenzyme" 81.13 613 100.00 100.00 7.14e-49 DBJ BAB37373 "RNA polymerase sigma 70 factor RpoD [Escherichia coli O157:H7 str. Sakai]" 81.13 613 98.84 100.00 1.19e-47 DBJ BAE77118 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. W3110]" 81.13 613 100.00 100.00 7.14e-49 DBJ BAG66772 "RNA polymerase, sigma(70) factor [Escherichia coli O111:H-]" 81.13 613 98.84 100.00 1.19e-47 DBJ BAG78873 "RNA polymerase sigma factor RpoD [Escherichia coli SE11]" 81.13 613 98.84 100.00 1.19e-47 DBJ BAH65247 "RNA polymerase sigma factor [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 81.13 632 98.84 100.00 9.20e-48 EMBL CAD07736 "RNA polymerase sigma-70 factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 81.13 660 98.84 100.00 1.22e-47 EMBL CAL34114 "RNA polymerase sigma factor rpoD [Cronobacter sakazakii]" 81.13 359 98.84 100.00 2.31e-49 EMBL CAP77541 "RNA polymerase sigma factor rpoD [Escherichia coli LF82]" 81.13 613 98.84 100.00 1.09e-47 EMBL CAQ33404 "RNA polymerase, sigma 70 (sigma D) factor, subunit of RNA polymerase sigma 70 [Escherichia coli BL21(DE3)]" 81.13 613 98.84 100.00 1.14e-47 EMBL CAQ90501 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia fergusonii ATCC 35469]" 81.13 613 98.84 100.00 1.30e-47 GB AAA24601 "RNA polymerase sigma-subunit [Escherichia coli]" 81.13 613 100.00 100.00 7.36e-49 GB AAA27242 "rpoD protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 81.13 615 98.84 100.00 1.02e-47 GB AAA89147 "CG Site No. 231; alternate gene name alt [Escherichia coli str. K-12 substr. MG1655]" 81.13 613 100.00 100.00 7.14e-49 GB AAB60181 "RNA polymerase sigma-subunit [Escherichia coli]" 81.13 603 98.84 100.00 1.03e-47 GB AAC76103 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. MG1655]" 81.13 613 100.00 100.00 7.14e-49 PIR AB0893 "RNA polymerase sigma-70 factor [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 81.13 660 98.84 100.00 1.22e-47 REF NP_289642 "RNA polymerase sigma factor RpoD [Escherichia coli O157:H7 str. EDL933]" 81.13 613 98.84 100.00 1.19e-47 REF NP_311977 "RNA polymerase sigma factor RpoD [Escherichia coli O157:H7 str. Sakai]" 81.13 613 98.84 100.00 1.19e-47 REF NP_417539 "RNA polymerase, sigma 70 (sigma D) factor [Escherichia coli str. K-12 substr. MG1655]" 81.13 613 100.00 100.00 7.14e-49 REF NP_457602 "RNA polymerase sigma-70 factor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 81.13 660 98.84 100.00 1.22e-47 REF NP_462126 "RNA polymerase sigma factor RpoD [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 81.13 615 98.84 100.00 1.02e-47 SP P00579 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70 [Escherichia coli K-12]" 81.13 613 100.00 100.00 7.14e-49 SP P0A2E3 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70 [Salmonella enterica subsp. enterica serovar Typhimurium" 81.13 615 98.84 100.00 1.02e-47 SP P0A2E4 "RecName: Full=RNA polymerase sigma factor RpoD; AltName: Full=Sigma-70 [Salmonella enterica subsp. enterica serovar Typhi]" 81.13 615 98.84 100.00 1.02e-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 _Gene_mnemonic $4_sigma70 'E. coli' 562 Eubacteria . Escherichia coli 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_type _Vector_name $4_sigma70 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET15b 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_ _Task 'data processing' stop_ _Details . _Citation_label $ref_2 save_ save_XEasy _Saveframe_category software _Name XEasy _Version 1.3.11 loop_ _Task 'peak assignment' 'sequential assignment' stop_ _Details . _Citation_label $ref_3 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _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 . save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label . save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_(HCA)CO(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label . save_ save_2D_J-MODULATED_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D J-MODULATED 1H-15N HSQC' _Sample_label . save_ save_2D_H(N)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(N)CO' _Sample_label . save_ save_3D_HA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CO)NH' _Sample_label . save_ save_3D_H(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CO)NH' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D J-MODULATED 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(N)CO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details 'probe degassed by argon saturation' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.8 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label DSS H 1 'methyl protons' ppm 0 external direct cylindrical external parallel_to_Bo 1.0 $ref_4 DSS C 13 'methyl protons' ppm 0 external indirect . external . 0.251449530 $ref_4 DSS N 15 'methyl protons' ppm 0 external indirect . external . 0.101329118 $ref_4 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_shift_set_25_major_isoform _Saveframe_category assigned_chemical_shifts _Details ; 23 ELPL fragment of minor conformational species exhibiting cis Leu-Pro peptide bond has been additionally assigned. M1 is deleted in the expression system and in consequence at low pH G2 is protonated and exhibits unusual chemical shifts of N. Arginine, Leucine and Glutamine in fragments 34LR, 54RMR, 67LEE, 78RER, 81RQ, 89LR, 92LR, 99EV, 101LR are ambiguously placed in the sequence. The most probable assignment is given, but in most cases L,R,E assignment could be flopped. ; loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D C(CO)NH' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D (HCA)CO(CA)NH' '2D J-MODULATED 1H-15N HSQC' '2D H(N)CO' '3D HA(CO)NH' '3D H(CO)NH' '3D 1H-1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _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 . 1 GLY N N 129.3 0.2 1 2 . 1 GLY H H 6.74 0.02 1 3 . 1 GLY CA C 45.7 0.2 1 4 . 1 GLY HA2 H 3.94 0.02 2 5 . 1 GLY HA3 H 3.89 0.02 2 6 . 1 GLY C C 176.7 0.2 1 7 . 2 SER N N 115.2 0.2 1 8 . 2 SER H H 8.35 0.02 1 9 . 2 SER CA C 58.4 0.2 1 10 . 2 SER HA H 4.42 0.02 1 11 . 2 SER CB C 63.3 0.2 1 12 . 2 SER HB2 H 3.89 0.02 1 13 . 2 SER HB3 H 3.89 0.02 1 14 . 2 SER C C 175.4 0.2 1 15 . 3 SER N N 117.0 0.2 1 16 . 3 SER H H 8.30 0.02 1 17 . 3 SER CA C 58.5 0.2 1 18 . 3 SER HA H 4.35 0.02 1 19 . 3 SER CB C 63.2 0.2 1 20 . 3 SER HB2 H 3.82 0.02 1 21 . 3 SER HB3 H 3.82 0.02 1 22 . 3 SER C C 174.8 0.2 1 23 . 4 HIS N N 119.2 0.2 1 24 . 4 HIS H H 8.28 0.02 1 25 . 4 HIS CA C 54.7 0.2 1 26 . 4 HIS HA H 4.67 0.02 1 27 . 4 HIS CB C 28.7 0.2 1 28 . 4 HIS HB2 H 3.28 0.02 2 29 . 4 HIS HB3 H 3.15 0.02 2 30 . 4 HIS C C 174.4 0.2 1 31 . 5 HIS N N 119.6 0.2 1 32 . 5 HIS H H 8.59 0.02 1 33 . 5 HIS CA C 54.8 0.2 1 34 . 5 HIS HA H 4.64 0.02 1 35 . 5 HIS CB C 28.2 0.2 1 36 . 5 HIS HB2 H 3.28 0.02 2 37 . 5 HIS HB3 H 3.08 0.02 2 38 . 5 HIS C C 174.3 0.2 1 39 . 6 HIS N N 118.4 0.2 1 40 . 6 HIS H H 8.34 0.02 1 41 . 6 HIS CA C 54.7 0.2 1 42 . 6 HIS HA H 4.70 0.02 1 43 . 6 HIS CB C 28.9 0.2 1 44 . 6 HIS HB2 H 3.19 0.02 1 45 . 6 HIS HB3 H 3.19 0.02 1 46 . 6 HIS C C 174.3 0.2 1 47 . 7 HIS N N 120.3 0.2 1 48 . 7 HIS H H 8.71 0.02 1 49 . 7 HIS CA C 54.8 0.2 1 50 . 7 HIS HA H 4.70 0.02 1 51 . 7 HIS CB C 29.0 0.2 1 52 . 7 HIS HB2 H 3.25 0.02 1 53 . 7 HIS HB3 H 3.25 0.02 1 54 . 7 HIS C C 174.3 0.2 1 55 . 8 HIS N N 121.0 0.2 1 56 . 8 HIS H H 8.73 0.02 1 57 . 8 HIS CA C 55.2 0.2 1 58 . 8 HIS HA H 4.69 0.02 1 59 . 8 HIS CB C 29.1 0.2 1 60 . 8 HIS HB2 H 3.25 0.02 1 61 . 8 HIS HB3 H 3.25 0.02 1 62 . 8 HIS C C 174.1 0.2 1 63 . 9 HIS N N 121.8 0.2 1 64 . 9 HIS H H 8.71 0.02 1 65 . 9 HIS CA C 54.9 0.2 1 66 . 9 HIS HA H 4.72 0.02 1 67 . 9 HIS CB C 29.0 0.2 1 68 . 9 HIS HB2 H 3.25 0.02 1 69 . 9 HIS HB3 H 3.25 0.02 1 70 . 9 HIS C C 174.2 0.2 1 71 . 10 SER N N 119.0 0.2 1 72 . 10 SER H H 8.52 0.02 1 73 . 10 SER CA C 57.6 0.2 1 74 . 10 SER HA H 4.52 0.02 1 75 . 10 SER CB C 63.6 0.2 1 76 . 10 SER HB2 H 3.88 0.02 1 77 . 10 SER HB3 H 3.88 0.02 1 78 . 10 SER C C 174.5 0.2 1 79 . 11 SER N N 118.5 0.2 1 80 . 11 SER H H 8.54 0.02 1 81 . 11 SER CA C 58.2 0.2 1 82 . 11 SER HA H 4.51 0.02 1 83 . 11 SER CB C 63.6 0.2 1 84 . 11 SER HB2 H 3.93 0.02 1 85 . 11 SER HB3 H 3.93 0.02 1 86 . 11 SER C C 175.0 0.2 1 87 . 12 GLY N N 110.7 0.2 1 88 . 12 GLY H H 8.39 0.02 1 89 . 12 GLY CA C 44.7 0.2 1 90 . 12 GLY HA2 H 3.99 0.02 1 91 . 12 GLY HA3 H 3.99 0.02 1 92 . 12 GLY C C 173.9 0.2 1 93 . 13 LEU N N 122.0 0.2 1 94 . 13 LEU H H 8.11 0.02 1 95 . 13 LEU CA C 54.7 0.2 1 96 . 13 LEU HA H 4.39 0.02 1 97 . 13 LEU CB C 42.1 0.2 1 98 . 13 LEU HB2 H 1.64 0.02 1 99 . 13 LEU HB3 H 1.64 0.02 1 100 . 13 LEU CG C 26.9 0.2 1 101 . 13 LEU HG H 1.59 0.02 1 102 . 13 LEU CD1 C 23.9 0.2 1 103 . 13 LEU HD1 H 1.00 0.02 1 104 . 13 LEU HD2 H 1.00 0.02 1 105 . 13 LEU C C 177.4 0.2 1 106 . 14 VAL N N 123.7 0.2 1 107 . 14 VAL H H 8.20 0.02 1 108 . 14 VAL CA C 59.7 0.2 1 109 . 14 VAL CB C 32.6 0.2 1 110 . 14 VAL HB H 2.12 0.02 1 111 . 14 VAL C C 174.6 0.2 1 112 . 15 PRO CD C 50.8 0.2 1 113 . 15 PRO CA C 62.7 0.2 1 114 . 15 PRO HA H 4.42 0.02 1 115 . 15 PRO CB C 31.7 0.2 1 116 . 15 PRO HB2 H 2.34 0.02 1 117 . 15 PRO HB3 H 2.34 0.02 1 118 . 15 PRO CG C 27.2 0.2 1 119 . 15 PRO HG2 H 2.01 0.02 1 120 . 15 PRO HG3 H 2.01 0.02 1 121 . 15 PRO HD2 H 3.92 0.02 2 122 . 15 PRO HD3 H 3.67 0.02 2 123 . 15 PRO C C 177.0 0.2 1 124 . 16 ARG N N 122.1 0.2 1 125 . 16 ARG H H 8.46 0.02 1 126 . 16 ARG CA C 55.9 0.2 1 127 . 16 ARG HA H 4.33 0.02 1 128 . 16 ARG CB C 30.7 0.2 1 129 . 16 ARG HB2 H 1.93 0.02 1 130 . 16 ARG HB3 H 1.93 0.02 1 131 . 16 ARG CG C 26.8 0.2 1 132 . 16 ARG HG2 H 1.76 0.02 1 133 . 16 ARG HG3 H 1.76 0.02 1 134 . 16 ARG CD C 43.0 0.2 1 135 . 16 ARG HD2 H 3.25 0.02 1 136 . 16 ARG HD3 H 3.25 0.02 1 137 . 16 ARG C C 177.2 0.2 1 138 . 17 GLY N N 110.4 0.2 1 139 . 17 GLY H H 8.44 0.02 1 140 . 17 GLY CA C 44.8 0.2 1 141 . 17 GLY HA2 H 4.00 0.02 1 142 . 17 GLY HA3 H 4.00 0.02 1 143 . 17 GLY C C 174.3 0.2 1 144 . 18 SER N N 115.4 0.2 1 145 . 18 SER H H 8.18 0.02 1 146 . 18 SER CA C 57.9 0.2 1 147 . 18 SER HA H 4.41 0.02 1 148 . 18 SER CB C 63.5 0.2 1 149 . 18 SER HB2 H 3.84 0.02 1 150 . 18 SER HB3 H 3.84 0.02 1 151 . 18 SER C C 174.7 0.2 1 152 . 19 HIS N N 120.3 0.2 1 153 . 19 HIS H H 8.59 0.02 1 154 . 19 HIS CA C 54.8 0.2 1 155 . 19 HIS HA H 4.72 0.02 1 156 . 19 HIS CB C 28.5 0.2 1 157 . 19 HIS HB2 H 3.33 0.02 2 158 . 19 HIS HB3 H 3.21 0.02 2 159 . 19 HIS C C 174.4 0.2 1 160 . 20 MET N N 121.5 0.2 1 161 . 20 MET H H 8.34 0.02 1 162 . 20 MET CA C 55.4 0.2 1 163 . 20 MET HA H 4.44 0.02 1 164 . 20 MET CB C 32.6 0.2 1 165 . 20 MET CG C 31.7 0.2 1 166 . 20 MET HG2 H 2.57 0.02 1 167 . 20 MET HG3 H 2.57 0.02 1 168 . 20 MET C C 175.9 0.2 1 169 . 21 LEU N N 123.7 0.2 1 170 . 21 LEU H H 8.28 0.02 1 171 . 21 LEU CA C 55.0 0.2 1 172 . 21 LEU HA H 4.34 0.02 1 173 . 21 LEU CB C 42.1 0.2 1 174 . 21 LEU HB2 H 1.66 0.02 1 175 . 21 LEU HB3 H 1.66 0.02 1 176 . 21 LEU CG C 26.9 0.2 1 177 . 21 LEU HG H 1.62 0.02 1 178 . 21 LEU CD1 C 24.2 0.2 1 179 . 21 LEU HD1 H 0.97 0.02 1 180 . 21 LEU HD2 H 0.97 0.02 1 181 . 21 LEU C C 176.9 0.2 1 182 . 22 GLU N N 121.7 0.2 1 183 . 22 GLU H H 8.27 0.02 1 184 . 22 GLU CA C 54.9 0.2 1 185 . 22 GLU HA H 4.41 0.02 1 186 . 22 GLU CB C 28.6 0.2 1 187 . 22 GLU HB2 H 2.12 0.02 1 188 . 22 GLU HB3 H 2.12 0.02 1 189 . 22 GLU CG C 32.5 0.2 1 190 . 22 GLU HG2 H 2.46 0.02 1 191 . 22 GLU HG3 H 2.46 0.02 1 192 . 22 GLU C C 175.5 0.2 1 193 . 23 LEU N N 125.2 0.2 1 194 . 23 LEU H H 8.23 0.02 1 195 . 23 LEU CA C 52.4 0.2 1 196 . 23 LEU HA H 4.61 0.02 1 197 . 23 LEU CB C 41.6 0.2 1 198 . 23 LEU C C 175.3 0.2 1 199 . 24 PRO CD C 50.2 0.2 1 200 . 24 PRO CA C 62.6 0.2 1 201 . 24 PRO HA H 4.40 0.02 1 202 . 24 PRO CB C 31.7 0.2 1 203 . 24 PRO HB2 H 2.34 0.02 2 204 . 24 PRO HB3 H 1.97 0.02 2 205 . 24 PRO CG C 27.2 0.2 1 206 . 24 PRO HG2 H 2.08 0.02 1 207 . 24 PRO HG3 H 2.08 0.02 1 208 . 24 PRO HD2 H 3.86 0.02 1 209 . 24 PRO HD3 H 3.86 0.02 1 210 . 24 PRO C C 177.0 0.2 1 211 . 25 LEU N N 122.3 0.2 1 212 . 25 LEU H H 8.29 0.02 1 213 . 25 LEU CA C 55.1 0.2 1 214 . 25 LEU HA H 4.30 0.02 1 215 . 25 LEU CB C 42.0 0.2 1 216 . 25 LEU HB2 H 1.71 0.02 1 217 . 25 LEU HB3 H 1.71 0.02 1 218 . 25 LEU CG C 26.9 0.2 1 219 . 25 LEU HG H 1.64 0.02 1 220 . 25 LEU CD1 C 24.0 0.2 1 221 . 25 LEU HD1 H 1.00 0.02 1 222 . 25 LEU HD2 H 1.00 0.02 1 223 . 25 LEU C C 177.5 0.2 1 224 . 26 ASP N N 119.7 0.2 1 225 . 26 ASP H H 8.42 0.02 1 226 . 26 ASP CA C 52.7 0.2 1 227 . 26 ASP HA H 4.71 0.02 1 228 . 26 ASP CB C 38.3 0.2 1 229 . 26 ASP HB2 H 2.97 0.02 2 230 . 26 ASP HB3 H 2.90 0.02 2 231 . 26 ASP C C 175.6 0.2 1 232 . 27 SER N N 116.5 0.2 1 233 . 27 SER H H 8.23 0.02 1 234 . 27 SER CA C 58.5 0.2 1 235 . 27 SER HA H 4.41 0.02 1 236 . 27 SER CB C 63.4 0.2 1 237 . 27 SER HB2 H 3.93 0.02 1 238 . 27 SER HB3 H 3.93 0.02 1 239 . 27 SER C C 174.7 0.2 1 240 . 28 ALA N N 125.6 0.2 1 241 . 28 ALA H H 8.30 0.02 1 242 . 28 ALA CA C 52.6 0.2 1 243 . 28 ALA HA H 4.39 0.02 1 244 . 28 ALA HB H 1.51 0.02 1 245 . 28 ALA CB C 18.8 0.2 1 246 . 28 ALA C C 178.5 0.2 1 247 . 29 THR N N 112.7 0.2 1 248 . 29 THR H H 8.09 0.02 1 249 . 29 THR CA C 62.1 0.2 1 250 . 29 THR HA H 4.37 0.02 1 251 . 29 THR CB C 69.4 0.2 1 252 . 29 THR HB H 4.30 0.02 1 253 . 29 THR HG2 H 1.31 0.02 1 254 . 29 THR CG2 C 21.3 0.2 1 255 . 29 THR C C 175.4 0.2 1 256 . 30 THR N N 116.1 0.2 1 257 . 30 THR H H 8.06 0.02 1 258 . 30 THR CA C 62.5 0.2 1 259 . 30 THR HA H 4.29 0.02 1 260 . 30 THR CB C 69.2 0.2 1 261 . 30 THR HB H 4.35 0.02 1 262 . 30 THR HG2 H 1.30 0.02 1 263 . 30 THR CG2 C 21.4 0.2 1 264 . 30 THR C C 175.3 0.2 1 265 . 31 GLU N N 122.3 0.2 1 266 . 31 GLU H H 8.32 0.02 1 267 . 31 GLU CA C 56.4 0.2 1 268 . 31 GLU HA H 4.33 0.02 1 269 . 31 GLU CB C 28.2 0.2 1 270 . 31 GLU HB2 H 2.18 0.02 2 271 . 31 GLU HB3 H 2.10 0.02 2 272 . 31 GLU CG C 32.6 0.2 1 273 . 31 GLU HG2 H 2.54 0.02 1 274 . 31 GLU HG3 H 2.54 0.02 1 275 . 31 GLU C C 176.8 0.2 1 276 . 32 SER N N 116.7 0.2 1 277 . 32 SER H H 8.25 0.02 1 278 . 32 SER CA C 58.6 0.2 1 279 . 32 SER HA H 4.39 0.02 1 280 . 32 SER CB C 63.1 0.2 1 281 . 32 SER HB2 H 3.91 0.02 1 282 . 32 SER HB3 H 3.91 0.02 1 283 . 32 SER C C 175.2 0.2 1 284 . 33 LEU N N 123.9 0.2 1 285 . 33 LEU H H 8.12 0.02 1 286 . 33 LEU CA C 54.8 0.2 1 287 . 33 LEU HA H 4.29 0.02 1 288 . 33 LEU CB C 41.8 0.2 1 289 . 33 LEU HB2 H 1.73 0.02 1 290 . 33 LEU HB3 H 1.73 0.02 1 291 . 33 LEU CG C 27.0 0.2 1 292 . 33 LEU HG H 1.65 0.02 1 293 . 33 LEU CD1 C 24.0 0.2 1 294 . 33 LEU HD1 H 1.01 0.02 1 295 . 33 LEU HD2 H 1.01 0.02 1 296 . 33 LEU C C 177.9 0.2 1 297 . 34 ARG N N 121.1 0.2 1 298 . 34 ARG H H 8.07 0.02 1 299 . 34 ARG CA C 56.2 0.2 1 300 . 34 ARG HA H 4.27 0.02 1 301 . 34 ARG CB C 30.4 0.2 1 302 . 34 ARG HB2 H 1.88 0.02 1 303 . 34 ARG HB3 H 1.88 0.02 1 304 . 34 ARG CG C 26.8 0.2 1 305 . 34 ARG HG2 H 1.70 0.02 1 306 . 34 ARG HG3 H 1.70 0.02 1 307 . 34 ARG CD C 43.0 0.2 1 308 . 34 ARG HD2 H 3.21 0.02 1 309 . 34 ARG HD3 H 3.21 0.02 1 310 . 34 ARG C C 176.6 0.2 1 311 . 35 ALA N N 124.5 0.2 1 312 . 35 ALA H H 8.13 0.02 1 313 . 35 ALA CA C 52.4 0.2 1 314 . 35 ALA HA H 4.27 0.02 1 315 . 35 ALA HB H 1.48 0.02 1 316 . 35 ALA CB C 18.8 0.2 1 317 . 35 ALA C C 177.9 0.2 1 318 . 36 ALA N N 122.9 0.2 1 319 . 36 ALA H H 8.17 0.02 1 320 . 36 ALA CA C 52.3 0.2 1 321 . 36 ALA HA H 4.33 0.02 1 322 . 36 ALA HB H 1.47 0.02 1 323 . 36 ALA CB C 18.8 0.2 1 324 . 36 ALA C C 178.1 0.2 1 325 . 37 THR N N 112.4 0.2 1 326 . 37 THR H H 7.96 0.02 1 327 . 37 THR CA C 61.8 0.2 1 328 . 37 THR HA H 4.27 0.02 1 329 . 37 THR CB C 69.5 0.2 1 330 . 37 THR HB H 4.20 0.02 1 331 . 37 THR HG2 H 1.26 0.02 1 332 . 37 THR CG2 C 21.2 0.2 1 333 . 37 THR C C 174.7 0.2 1 334 . 38 HIS N N 120.0 0.2 1 335 . 38 HIS H H 8.42 0.02 1 336 . 38 HIS CA C 55.1 0.2 1 337 . 38 HIS HA H 4.69 0.02 1 338 . 38 HIS CB C 28.6 0.2 1 339 . 38 HIS HB2 H 3.33 0.02 2 340 . 38 HIS HB3 H 3.23 0.02 2 341 . 38 HIS C C 174.3 0.2 1 342 . 39 ASP N N 120.7 0.2 1 343 . 39 ASP H H 8.46 0.02 1 344 . 39 ASP CA C 53.1 0.2 1 345 . 39 ASP HA H 4.68 0.02 1 346 . 39 ASP CB C 38.5 0.2 1 347 . 39 ASP HB2 H 2.91 0.02 2 348 . 39 ASP HB3 H 2.81 0.02 2 349 . 39 ASP C C 175.7 0.2 1 350 . 40 VAL N N 121.2 0.2 1 351 . 40 VAL H H 8.15 0.02 1 352 . 40 VAL CA C 62.7 0.2 1 353 . 40 VAL HA H 4.07 0.02 1 354 . 40 VAL CB C 32.1 0.2 1 355 . 40 VAL HB H 2.17 0.02 1 356 . 40 VAL CG1 C 20.6 0.2 1 357 . 40 VAL HG1 H 1.02 0.02 1 358 . 40 VAL HG2 H 1.02 0.02 1 359 . 40 VAL C C 176.5 0.2 1 360 . 41 LEU N N 124.5 0.2 1 361 . 41 LEU H H 8.19 0.02 1 362 . 41 LEU CA C 55.0 0.2 1 363 . 41 LEU HA H 4.33 0.02 1 364 . 41 LEU CB C 41.7 0.2 1 365 . 41 LEU HB2 H 1.73 0.02 1 366 . 41 LEU HB3 H 1.73 0.02 1 367 . 41 LEU CG C 27.0 0.2 1 368 . 41 LEU HG H 1.65 0.02 1 369 . 41 LEU CD1 C 24.7 0.2 1 370 . 41 LEU CD2 C 23.2 0.2 1 371 . 41 LEU HD1 H 0.95 0.02 1 372 . 41 LEU HD2 H 0.95 0.02 1 373 . 41 LEU C C 177.4 0.2 1 374 . 42 ALA N N 124.2 0.2 1 375 . 42 ALA H H 8.07 0.02 1 376 . 42 ALA CA C 52.6 0.2 1 377 . 42 ALA HA H 4.27 0.02 1 378 . 42 ALA HB H 1.46 0.02 1 379 . 42 ALA CB C 18.8 0.2 1 380 . 42 ALA C C 178.5 0.2 1 381 . 43 GLY N N 107.6 0.2 1 382 . 43 GLY H H 8.26 0.02 1 383 . 43 GLY CA C 45.1 0.2 1 384 . 43 GLY HA2 H 3.97 0.02 1 385 . 43 GLY HA3 H 3.97 0.02 1 386 . 43 GLY C C 174.7 0.2 1 387 . 44 LEU N N 121.7 0.2 1 388 . 44 LEU H H 7.97 0.02 1 389 . 44 LEU CA C 55.3 0.2 1 390 . 44 LEU HA H 4.40 0.02 1 391 . 44 LEU CB C 42.2 0.2 1 392 . 44 LEU HB2 H 1.72 0.02 1 393 . 44 LEU HB3 H 1.72 0.02 1 394 . 44 LEU CG C 26.9 0.2 1 395 . 44 LEU HG H 1.67 0.02 1 396 . 44 LEU HD1 H 0.95 0.02 2 397 . 44 LEU HD2 H 0.98 0.02 2 398 . 44 LEU CD1 C 24.8 0.2 1 399 . 44 LEU CD2 C 23.4 0.2 1 400 . 44 LEU C C 178.3 0.2 1 401 . 45 THR N N 113.8 0.2 1 402 . 45 THR H H 8.04 0.02 1 403 . 45 THR CA C 62.0 0.2 1 404 . 45 THR HA H 4.30 0.02 1 405 . 45 THR CB C 70.0 0.2 1 406 . 45 THR HB H 4.38 0.02 1 407 . 45 THR HG2 H 1.34 0.02 1 408 . 45 THR CG2 C 21.4 0.2 1 409 . 45 THR C C 175.3 0.2 1 410 . 46 ALA N N 125.0 0.2 1 411 . 46 ALA H H 8.34 0.02 1 412 . 46 ALA CA C 53.5 0.2 1 413 . 46 ALA HA H 4.23 0.02 1 414 . 46 ALA HB H 1.51 0.02 1 415 . 46 ALA CB C 18.3 0.2 1 416 . 46 ALA C C 179.3 0.2 1 417 . 47 ARG N N 118.7 0.2 1 418 . 47 ARG H H 8.19 0.02 1 419 . 47 ARG CA C 57.3 0.2 1 420 . 47 ARG HA H 4.21 0.02 1 421 . 47 ARG CB C 30.2 0.2 1 422 . 47 ARG HB2 H 1.92 0.02 1 423 . 47 ARG HB3 H 1.92 0.02 1 424 . 47 ARG CG C 26.9 0.2 1 425 . 47 ARG HG2 H 1.69 0.02 1 426 . 47 ARG HG3 H 1.69 0.02 1 427 . 47 ARG CD C 43.1 0.2 1 428 . 47 ARG HD2 H 3.23 0.02 1 429 . 47 ARG HD3 H 3.23 0.02 1 430 . 47 ARG C C 177.6 0.2 1 431 . 48 GLU N N 119.8 0.2 1 432 . 48 GLU H H 8.00 0.02 1 433 . 48 GLU CA C 56.6 0.2 1 434 . 48 GLU HA H 4.22 0.02 1 435 . 48 GLU CB C 28.4 0.2 1 436 . 48 GLU HB2 H 2.15 0.02 1 437 . 48 GLU HB3 H 2.15 0.02 1 438 . 48 GLU CG C 33.0 0.2 1 439 . 48 GLU HG2 H 2.53 0.02 1 440 . 48 GLU HG3 H 2.53 0.02 1 441 . 48 GLU C C 177.1 0.2 1 442 . 49 ALA N N 123.5 0.2 1 443 . 49 ALA H H 8.31 0.02 1 444 . 49 ALA CA C 53.4 0.2 1 445 . 49 ALA HA H 4.19 0.02 1 446 . 49 ALA HB H 1.50 0.02 1 447 . 49 ALA CB C 18.5 0.2 1 448 . 49 ALA C C 178.6 0.2 1 449 . 50 LYS N N 119.4 0.2 1 450 . 50 LYS H H 7.98 0.02 1 451 . 50 LYS CA C 57.4 0.2 1 452 . 50 LYS HA H 4.19 0.02 1 453 . 50 LYS CB C 32.4 0.2 1 454 . 50 LYS HB2 H 1.94 0.02 1 455 . 50 LYS HB3 H 1.94 0.02 1 456 . 50 LYS CG C 24.6 0.2 1 457 . 50 LYS HG2 H 1.52 0.02 4 458 . 50 LYS HG3 H 1.52 0.02 4 459 . 50 LYS CD C 29.0 0.2 1 460 . 50 LYS HD2 H 1.75 0.02 4 461 . 50 LYS HD3 H 1.75 0.02 4 462 . 50 LYS CE C 42.0 0.2 1 463 . 50 LYS HE2 H 3.02 0.02 1 464 . 50 LYS HE3 H 3.02 0.02 1 465 . 50 LYS C C 177.6 0.2 1 466 . 51 VAL N N 120.2 0.2 1 467 . 51 VAL H H 7.86 0.02 1 468 . 51 VAL CA C 63.6 0.2 1 469 . 51 VAL HA H 3.96 0.02 1 470 . 51 VAL CB C 32.1 0.2 1 471 . 51 VAL HB H 2.16 0.02 1 472 . 51 VAL CG1 C 20.8 0.2 1 473 . 51 VAL HG1 H 1.08 0.02 1 474 . 51 VAL HG2 H 1.08 0.02 1 475 . 51 VAL C C 177.2 0.2 1 476 . 52 LEU N N 123.6 0.2 1 477 . 52 LEU H H 8.10 0.02 1 478 . 52 LEU CA C 56.0 0.2 1 479 . 52 LEU HA H 4.26 0.02 1 480 . 52 LEU CB C 41.9 0.2 1 481 . 52 LEU HB2 H 1.67 0.02 1 482 . 52 LEU HB3 H 1.67 0.02 1 483 . 52 LEU CG C 27.1 0.2 1 484 . 52 LEU HG H 1.59 0.02 1 485 . 52 LEU CD1 C 23.9 0.2 1 486 . 52 LEU HD1 H 0.99 0.02 1 487 . 52 LEU HD2 H 0.99 0.02 1 488 . 52 LEU C C 177.9 0.2 1 489 . 53 ARG N N 120.0 0.2 1 490 . 53 ARG H H 8.12 0.02 1 491 . 53 ARG C C 176.5 0.2 1 492 . 54 MET N N 120.7 0.2 1 493 . 54 MET H H 8.13 0.02 1 494 . 54 MET CA C 55.8 0.2 1 495 . 54 MET HA H 4.34 0.02 1 496 . 54 MET CB C 32.0 0.2 1 497 . 54 MET CG C 31.9 0.2 1 498 . 54 MET HG2 H 2.60 0.02 1 499 . 54 MET HG3 H 2.60 0.02 1 500 . 54 MET C C 176.3 0.2 1 501 . 55 ARG N N 120.8 0.2 1 502 . 55 ARG H H 8.12 0.02 1 503 . 55 ARG CA C 56.5 0.2 1 504 . 55 ARG HA H 4.22 0.02 1 505 . 55 ARG CB C 30.4 0.2 1 506 . 55 ARG HB2 H 1.87 0.02 1 507 . 55 ARG HB3 H 1.87 0.02 1 508 . 55 ARG CG C 26.8 0.2 1 509 . 55 ARG HG2 H 1.66 0.02 1 510 . 55 ARG HG3 H 1.66 0.02 1 511 . 55 ARG CD C 43.2 0.2 1 512 . 55 ARG HD2 H 3.20 0.02 1 513 . 55 ARG HD3 H 3.20 0.02 1 514 . 55 ARG C C 176.2 0.2 1 515 . 56 PHE N N 120.1 0.2 1 516 . 56 PHE H H 8.15 0.02 1 517 . 56 PHE CA C 57.5 0.2 1 518 . 56 PHE HA H 4.67 0.02 1 519 . 56 PHE CB C 39.5 0.2 1 520 . 56 PHE HB2 H 3.25 0.02 2 521 . 56 PHE HB3 H 3.04 0.02 2 522 . 56 PHE C C 176.3 0.2 1 523 . 57 GLY N N 110.1 0.2 1 524 . 57 GLY H H 8.17 0.02 1 525 . 57 GLY CA C 45.2 0.2 1 526 . 57 GLY HA2 H 3.99 0.02 2 527 . 57 GLY HA3 H 3.92 0.02 2 528 . 57 GLY C C 174.2 0.2 1 529 . 58 ILE N N 119.2 0.2 1 530 . 58 ILE H H 7.88 0.02 1 531 . 58 ILE CA C 60.9 0.2 1 532 . 58 ILE HA H 4.18 0.02 1 533 . 58 ILE CB C 38.6 0.2 1 534 . 58 ILE HB H 1.91 0.02 1 535 . 58 ILE HG2 H 0.96 0.02 1 536 . 58 ILE CG2 C 17.2 0.2 1 537 . 58 ILE CG1 C 26.9 0.2 1 538 . 58 ILE HG12 H 1.24 0.02 2 539 . 58 ILE HG13 H 1.50 0.02 2 540 . 58 ILE HD1 H 0.97 0.02 1 541 . 58 ILE CD1 C 12.7 0.2 1 542 . 58 ILE C C 176.0 0.2 1 543 . 59 ASP N N 122.3 0.2 1 544 . 59 ASP H H 8.51 0.02 1 545 . 59 ASP CA C 52.8 0.2 1 546 . 59 ASP HA H 4.68 0.02 1 547 . 59 ASP CB C 38.2 0.2 1 548 . 59 ASP HB2 H 2.99 0.02 2 549 . 59 ASP HB3 H 2.84 0.02 2 550 . 59 ASP C C 175.4 0.2 1 551 . 60 MET N N 120.9 0.2 1 552 . 60 MET H H 8.30 0.02 1 553 . 60 MET CA C 55.3 0.2 1 554 . 60 MET HA H 4.46 0.02 1 555 . 60 MET CB C 32.1 0.2 1 556 . 60 MET CG C 31.7 0.2 1 557 . 60 MET HG2 H 2.56 0.02 1 558 . 60 MET HG3 H 2.56 0.02 1 559 . 60 MET C C 176.1 0.2 1 560 . 61 ASN N N 119.2 0.2 1 561 . 61 ASN H H 8.36 0.02 1 562 . 61 ASN CA C 53.1 0.2 1 563 . 61 ASN HA H 4.72 0.02 1 564 . 61 ASN CB C 38.5 0.2 1 565 . 61 ASN HB2 H 2.89 0.02 2 566 . 61 ASN HB3 H 2.83 0.02 2 567 . 61 ASN CG C 177.2 0.2 1 568 . 61 ASN ND2 N 112.6 0.2 1 569 . 61 ASN HD21 H 7.59 0.02 1 570 . 61 ASN HD22 H 6.91 0.02 1 571 . 61 ASN C C 175.7 0.2 1 572 . 62 THR N N 114.0 0.2 1 573 . 62 THR H H 8.02 0.02 1 574 . 62 THR CA C 61.8 0.2 1 575 . 62 THR HA H 4.24 0.02 1 576 . 62 THR CB C 69.3 0.2 1 577 . 62 THR HB H 4.17 0.02 1 578 . 62 THR HG2 H 1.18 0.02 1 579 . 62 THR CG2 C 21.1 0.2 1 580 . 62 THR C C 174.4 0.2 1 581 . 63 ASP N N 121.0 0.2 1 582 . 63 ASP H H 8.33 0.02 1 583 . 63 ASP CA C 52.8 0.2 1 584 . 63 ASP HA H 4.66 0.02 1 585 . 63 ASP CB C 38.0 0.2 1 586 . 63 ASP HB2 H 2.87 0.02 2 587 . 63 ASP HB3 H 2.78 0.02 2 588 . 63 ASP C C 175.5 0.2 1 589 . 64 TYR N N 121.0 0.2 1 590 . 64 TYR H H 8.05 0.02 1 591 . 64 TYR CA C 58.2 0.2 1 592 . 64 TYR HA H 4.57 0.02 1 593 . 64 TYR CB C 38.3 0.2 1 594 . 64 TYR HB2 H 3.11 0.02 2 595 . 64 TYR HB3 H 3.01 0.02 2 596 . 64 TYR C C 176.4 0.2 1 597 . 65 THR N N 114.9 0.2 1 598 . 65 THR H H 7.97 0.02 1 599 . 65 THR CA C 62.2 0.2 1 600 . 65 THR HA H 4.23 0.02 1 601 . 65 THR CB C 69.4 0.2 1 602 . 65 THR HB H 4.25 0.02 1 603 . 65 THR HG2 H 1.24 0.02 1 604 . 65 THR CG2 C 21.3 0.2 1 605 . 65 THR C C 174.9 0.2 1 606 . 66 LEU N N 123.1 0.2 1 607 . 66 LEU H H 8.01 0.02 1 608 . 66 LEU CA C 55.7 0.2 1 609 . 66 LEU HA H 4.26 0.02 1 610 . 66 LEU CB C 42.0 0.2 1 611 . 66 LEU HB2 H 1.77 0.02 1 612 . 66 LEU HB3 H 1.77 0.02 1 613 . 66 LEU CG C 27.3 0.2 1 614 . 66 LEU HG H 1.62 0.02 1 615 . 66 LEU HD1 H 0.92 0.02 2 616 . 66 LEU HD2 H 0.96 0.02 2 617 . 66 LEU CD1 C 25.0 0.2 1 618 . 66 LEU CD2 C 23.0 0.2 1 619 . 66 LEU C C 177.8 0.2 1 620 . 67 GLU N N 120.4 0.2 1 621 . 67 GLU H H 8.11 0.02 1 622 . 67 GLU CA C 56.1 0.2 1 623 . 67 GLU HA H 4.37 0.02 1 624 . 67 GLU CB C 28.4 0.2 1 625 . 67 GLU HB2 H 2.09 0.02 1 626 . 67 GLU HB3 H 2.09 0.02 1 627 . 67 GLU CG C 32.8 0.2 1 628 . 67 GLU HG2 H 2.49 0.02 1 629 . 67 GLU HG3 H 2.49 0.02 1 630 . 67 GLU C C 176.6 0.2 1 631 . 68 GLU N N 120.5 0.2 1 632 . 68 GLU H H 8.12 0.02 1 633 . 68 GLU CA C 55.6 0.2 1 634 . 68 GLU HA H 4.31 0.02 1 635 . 68 GLU CB C 28.5 0.2 1 636 . 68 GLU HB2 H 2.15 0.02 1 637 . 68 GLU HB3 H 2.15 0.02 1 638 . 68 GLU CG C 32.7 0.2 1 639 . 68 GLU HG2 H 2.42 0.02 1 640 . 68 GLU HG3 H 2.42 0.02 1 641 . 68 GLU C C 176.4 0.2 1 642 . 69 VAL N N 120.4 0.2 1 643 . 69 VAL H H 8.03 0.02 1 644 . 69 VAL CA C 62.6 0.2 1 645 . 69 VAL HA H 4.08 0.02 1 646 . 69 VAL CB C 32.4 0.2 1 647 . 69 VAL HB H 2.16 0.02 1 648 . 69 VAL CG1 C 20.6 0.2 1 649 . 69 VAL HG1 H 1.03 0.02 1 650 . 69 VAL HG2 H 1.03 0.02 1 651 . 69 VAL C C 177.0 0.2 1 652 . 70 GLY N N 111.6 0.2 1 653 . 70 GLY H H 8.38 0.02 1 654 . 70 GLY CA C 45.1 0.2 1 655 . 70 GLY HA2 H 3.99 0.02 1 656 . 70 GLY HA3 H 3.99 0.02 1 657 . 70 GLY C C 174.7 0.2 1 658 . 71 LYS N N 120.7 0.2 1 659 . 71 LYS H H 8.09 0.02 1 660 . 71 LYS CA C 56.2 0.2 1 661 . 71 LYS HA H 4.28 0.02 1 662 . 71 LYS CB C 32.6 0.2 1 663 . 71 LYS HB2 H 1.87 0.02 1 664 . 71 LYS HB3 H 1.87 0.02 1 665 . 71 LYS CG C 24.5 0.2 1 666 . 71 LYS HG2 H 1.48 0.02 4 667 . 71 LYS HG3 H 1.48 0.02 4 668 . 71 LYS CD C 29.4 0.2 1 669 . 71 LYS HD2 H 1.81 0.02 4 670 . 71 LYS HD3 H 1.81 0.02 4 671 . 71 LYS CE C 42.0 0.2 1 672 . 71 LYS HE2 H 3.00 0.02 1 673 . 71 LYS HE3 H 3.00 0.02 1 674 . 71 LYS C C 177.0 0.2 1 675 . 72 GLN N N 120.1 0.2 1 676 . 72 GLN H H 8.33 0.02 1 677 . 72 GLN CA C 55.9 0.2 1 678 . 72 GLN HA H 4.24 0.02 1 679 . 72 GLN CB C 28.5 0.2 1 680 . 72 GLN HB2 H 2.00 0.02 1 681 . 72 GLN HB3 H 2.00 0.02 1 682 . 72 GLN CG C 33.4 0.2 1 683 . 72 GLN HG2 H 2.25 0.02 1 684 . 72 GLN HG3 H 2.25 0.02 1 685 . 72 GLN CD C 180.5 0.2 1 686 . 72 GLN NE2 N 111.9 0.2 1 687 . 72 GLN HE21 H 7.43 0.02 1 688 . 72 GLN HE22 H 6.84 0.02 1 689 . 72 GLN C C 176.1 0.2 1 690 . 73 PHE CA C 57.6 0.2 1 691 . 73 PHE HA H 4.59 0.02 1 692 . 73 PHE CB C 39.3 0.2 1 693 . 73 PHE HB2 H 3.17 0.02 2 694 . 73 PHE HB3 H 3.06 0.02 2 695 . 73 PHE C C 175.7 0.2 1 696 . 74 ASP N N 120.9 0.2 1 697 . 74 ASP H H 8.26 0.02 1 698 . 74 ASP CA C 53.5 0.2 1 699 . 74 ASP HA H 4.65 0.02 1 700 . 74 ASP CB C 38.7 0.2 1 701 . 74 ASP HB2 H 2.90 0.02 2 702 . 74 ASP HB3 H 2.81 0.02 2 703 . 74 ASP C C 176.0 0.2 1 704 . 75 VAL N N 120.7 0.2 1 705 . 75 VAL H H 8.10 0.02 1 706 . 75 VAL CA C 63.0 0.2 1 707 . 75 VAL HA H 4.07 0.02 1 708 . 75 VAL CB C 32.1 0.2 1 709 . 75 VAL HB H 2.20 0.02 1 710 . 75 VAL CG1 C 20.6 0.2 1 711 . 75 VAL HG1 H 1.05 0.02 1 712 . 75 VAL HG2 H 1.05 0.02 1 713 . 75 VAL C C 177.1 0.2 1 714 . 76 THR N N 116.9 0.2 1 715 . 76 THR H H 8.10 0.02 1 716 . 76 THR CA C 63.2 0.2 1 717 . 76 THR HA H 4.23 0.02 1 718 . 76 THR CB C 69.3 0.2 1 719 . 76 THR HB H 4.27 0.02 1 720 . 76 THR HG2 H 1.31 0.02 1 721 . 76 THR CG2 C 21.4 0.2 1 722 . 76 THR C C 175.4 0.2 1 723 . 77 ARG N N 122.1 0.2 1 724 . 77 ARG H H 8.13 0.02 1 725 . 77 ARG CA C 56.5 0.2 1 726 . 77 ARG HA H 4.24 0.02 1 727 . 77 ARG CB C 30.4 0.2 1 728 . 77 ARG HB2 H 1.91 0.02 1 729 . 77 ARG HB3 H 1.91 0.02 1 730 . 77 ARG CG C 26.9 0.2 1 731 . 77 ARG HG2 H 1.68 0.02 1 732 . 77 ARG HG3 H 1.68 0.02 1 733 . 77 ARG CD C 43.3 0.2 1 734 . 77 ARG HD2 H 3.20 0.02 1 735 . 77 ARG HD3 H 3.20 0.02 1 736 . 77 ARG C C 175.9 0.2 1 737 . 78 GLU N N 119.8 0.2 1 738 . 78 GLU H H 8.12 0.02 1 739 . 78 GLU CA C 56.0 0.2 1 740 . 78 GLU HA H 4.27 0.02 1 741 . 78 GLU CB C 28.3 0.2 1 742 . 78 GLU HB2 H 2.15 0.02 1 743 . 78 GLU HB3 H 2.15 0.02 1 744 . 78 GLU CG C 33.0 0.2 1 745 . 78 GLU HG2 H 2.50 0.02 1 746 . 78 GLU HG3 H 2.50 0.02 1 747 . 78 GLU C C 176.5 0.2 1 748 . 79 ARG N N 121.5 0.2 1 749 . 79 ARG H H 8.22 0.02 1 750 . 79 ARG CA C 56.9 0.2 1 751 . 79 ARG HA H 4.25 0.02 1 752 . 79 ARG CB C 30.0 0.2 1 753 . 79 ARG HB2 H 1.92 0.02 1 754 . 79 ARG HB3 H 1.92 0.02 1 755 . 79 ARG CG C 27.0 0.2 1 756 . 79 ARG HG2 H 1.70 0.02 1 757 . 79 ARG HG3 H 1.70 0.02 1 758 . 79 ARG CD C 43.2 0.2 1 759 . 79 ARG HD2 H 3.21 0.02 1 760 . 79 ARG HD3 H 3.21 0.02 1 761 . 79 ARG C C 177.2 0.2 1 762 . 80 ILE N N 121.1 0.2 1 763 . 80 ILE H H 8.03 0.02 1 764 . 80 ILE CA C 62.0 0.2 1 765 . 80 ILE HA H 4.03 0.02 1 766 . 80 ILE CB C 38.1 0.2 1 767 . 80 ILE HB H 1.93 0.02 1 768 . 80 ILE HG2 H 0.98 0.02 1 769 . 80 ILE CG2 C 17.2 0.2 1 770 . 80 ILE CG1 C 27.3 0.2 1 771 . 80 ILE HG12 H 1.28 0.02 1 772 . 80 ILE HG13 H 1.28 0.02 1 773 . 80 ILE HD1 H 0.96 0.02 1 774 . 80 ILE CD1 C 12.5 0.2 1 775 . 80 ILE C C 177.0 0.2 1 776 . 81 ARG N N 123.5 0.2 1 777 . 81 ARG H H 8.22 0.02 1 778 . 81 ARG CA C 57.4 0.2 1 779 . 81 ARG HA H 4.26 0.02 1 780 . 81 ARG CB C 30.1 0.2 1 781 . 81 ARG HB2 H 1.90 0.02 1 782 . 81 ARG HB3 H 1.90 0.02 1 783 . 81 ARG CG C 27.3 0.2 1 784 . 81 ARG HG2 H 1.71 0.02 1 785 . 81 ARG HG3 H 1.71 0.02 1 786 . 81 ARG CD C 42.7 0.2 1 787 . 81 ARG HD2 H 3.20 0.02 1 788 . 81 ARG HD3 H 3.20 0.02 1 789 . 81 ARG C C 177.3 0.2 1 790 . 82 GLN N N 121.2 0.2 1 791 . 82 GLN H H 8.24 0.02 1 792 . 82 GLN CA C 56.5 0.2 1 793 . 82 GLN HA H 4.31 0.02 1 794 . 82 GLN CB C 28.9 0.2 1 795 . 82 GLN HB2 H 2.15 0.02 1 796 . 82 GLN HB3 H 2.15 0.02 1 797 . 82 GLN CG C 33.6 0.2 1 798 . 82 GLN HG2 H 2.44 0.02 1 799 . 82 GLN HG3 H 2.44 0.02 1 800 . 82 GLN CD C 180.3 0.2 1 801 . 82 GLN NE2 N 111.6 0.2 1 802 . 82 GLN HE21 H 7.50 0.02 1 803 . 82 GLN HE22 H 6.87 0.02 1 804 . 82 GLN C C 177.0 0.2 1 805 . 83 ILE N N 122.3 0.2 1 806 . 83 ILE H H 8.18 0.02 1 807 . 83 ILE CA C 62.2 0.2 1 808 . 83 ILE HA H 4.03 0.02 1 809 . 83 ILE CB C 38.3 0.2 1 810 . 83 ILE HB H 1.97 0.02 1 811 . 83 ILE HG2 H 1.00 0.02 1 812 . 83 ILE CG2 C 17.1 0.2 1 813 . 83 ILE CG1 C 27.5 0.2 1 814 . 83 ILE HG12 H 1.26 0.02 1 815 . 83 ILE HG13 H 1.26 0.02 1 816 . 83 ILE HD1 H 0.97 0.02 1 817 . 83 ILE CD1 C 12.7 0.2 1 818 . 83 ILE C C 177.3 0.2 1 819 . 84 GLU N N 123.2 0.2 1 820 . 84 GLU H H 8.36 0.02 1 821 . 84 GLU CA C 56.0 0.2 1 822 . 84 GLU HA H 4.27 0.02 1 823 . 84 GLU CB C 28.2 0.2 1 824 . 84 GLU HB2 H 2.12 0.02 1 825 . 84 GLU HB3 H 2.12 0.02 1 826 . 84 GLU CG C 33.0 0.2 1 827 . 84 GLU HG2 H 2.51 0.02 1 828 . 84 GLU HG3 H 2.51 0.02 1 829 . 84 GLU C C 176.7 0.2 1 830 . 85 ALA N N 124.5 0.2 1 831 . 85 ALA H H 8.23 0.02 1 832 . 85 ALA CA C 53.0 0.2 1 833 . 85 ALA HA H 4.24 0.02 1 834 . 85 ALA HB H 1.51 0.02 1 835 . 85 ALA CB C 18.4 0.2 1 836 . 85 ALA C C 178.7 0.2 1 837 . 86 LYS N N 119.7 0.2 1 838 . 86 LYS H H 8.08 0.02 1 839 . 86 LYS CA C 57.0 0.2 1 840 . 86 LYS HA H 4.18 0.02 1 841 . 86 LYS CB C 32.5 0.2 1 842 . 86 LYS HB2 H 1.90 0.02 1 843 . 86 LYS HB3 H 1.90 0.02 1 844 . 86 LYS CG C 24.7 0.2 1 845 . 86 LYS HG2 H 1.54 0.02 4 846 . 86 LYS HG3 H 1.54 0.02 4 847 . 86 LYS CD C 29.1 0.2 1 848 . 86 LYS HD2 H 1.77 0.02 4 849 . 86 LYS HD3 H 1.77 0.02 4 850 . 86 LYS CE C 41.8 0.2 1 851 . 86 LYS HE2 H 3.04 0.02 1 852 . 86 LYS HE3 H 3.04 0.02 1 853 . 86 LYS C C 177.3 0.2 1 854 . 87 ALA N N 123.8 0.2 1 855 . 87 ALA H H 8.04 0.02 1 856 . 87 ALA CA C 52.6 0.2 1 857 . 87 ALA HA H 4.28 0.02 1 858 . 87 ALA HB H 1.49 0.02 1 859 . 87 ALA CB C 18.6 0.2 1 860 . 87 ALA C C 178.4 0.2 1 861 . 88 LEU N N 120.7 0.2 1 862 . 88 LEU H H 8.02 0.02 1 863 . 88 LEU CA C 55.6 0.2 1 864 . 88 LEU HA H 4.32 0.02 1 865 . 88 LEU CB C 41.8 0.2 1 866 . 88 LEU HB2 H 1.75 0.02 1 867 . 88 LEU HB3 H 1.75 0.02 1 868 . 88 LEU CG C 26.2 0.2 1 869 . 88 LEU HG H 1.68 0.02 1 870 . 88 LEU HD1 H 1.02 0.02 1 871 . 88 LEU HD2 H 1.02 0.02 1 872 . 88 LEU CD1 C 24.3 0.2 1 873 . 88 LEU CD2 C 23.1 0.2 1 874 . 88 LEU C C 178.0 0.2 1 875 . 89 ARG N N 121.1 0.2 1 876 . 89 ARG H H 8.13 0.02 1 877 . 89 ARG CA C 56.2 0.2 1 878 . 89 ARG HA H 4.27 0.02 1 879 . 89 ARG CB C 30.2 0.2 1 880 . 89 ARG HB2 H 1.87 0.02 1 881 . 89 ARG HB3 H 1.87 0.02 1 882 . 89 ARG CG C 26.9 0.2 1 883 . 89 ARG HG2 H 1.75 0.02 1 884 . 89 ARG HG3 H 1.75 0.02 1 885 . 89 ARG CD C 43.1 0.2 1 886 . 89 ARG HD2 H 3.22 0.02 1 887 . 89 ARG HD3 H 3.22 0.02 1 888 . 89 ARG C C 176.5 0.2 1 889 . 90 LYS N N 121.9 0.2 1 890 . 90 LYS H H 8.11 0.02 1 891 . 90 LYS CA C 56.2 0.2 1 892 . 90 LYS HA H 4.30 0.02 1 893 . 90 LYS CB C 32.5 0.2 1 894 . 90 LYS HB2 H 1.89 0.02 1 895 . 90 LYS HB3 H 1.89 0.02 1 896 . 90 LYS CG C 24.5 0.2 1 897 . 90 LYS HG2 H 1.49 0.02 4 898 . 90 LYS HG3 H 1.49 0.02 4 899 . 90 LYS CD C 28.8 0.2 1 900 . 90 LYS HD2 H 1.79 0.02 4 901 . 90 LYS HD3 H 1.79 0.02 4 902 . 90 LYS CE C 39.2 0.2 1 903 . 90 LYS HE2 H 3.06 0.02 1 904 . 90 LYS HE3 H 3.06 0.02 1 905 . 90 LYS C C 176.6 0.2 1 906 . 91 LEU N N 123.1 0.2 1 907 . 91 LEU H H 8.07 0.02 1 908 . 91 LEU CA C 54.9 0.2 1 909 . 91 LEU HA H 4.32 0.02 1 910 . 91 LEU CB C 42.1 0.2 1 911 . 91 LEU HB2 H 1.70 0.02 1 912 . 91 LEU HB3 H 1.70 0.02 1 913 . 91 LEU CG C 26.9 0.2 1 914 . 91 LEU HG H 1.65 0.02 1 915 . 91 LEU HD1 H 0.93 0.02 2 916 . 91 LEU HD2 H 1.01 0.02 2 917 . 91 LEU CD1 C 24.8 0.2 1 918 . 91 LEU CD2 C 23.1 0.2 1 919 . 91 LEU C C 177.2 0.2 1 920 . 92 ARG N N 121.6 0.2 1 921 . 92 ARG H H 8.24 0.02 1 922 . 92 ARG CA C 55.7 0.2 1 923 . 92 ARG HA H 4.27 0.02 1 924 . 92 ARG CB C 30.4 0.2 1 925 . 92 ARG HB2 H 1.80 0.02 1 926 . 92 ARG HB3 H 1.80 0.02 1 927 . 92 ARG CG C 27.1 0.2 1 928 . 92 ARG HG2 H 1.67 0.02 1 929 . 92 ARG HG3 H 1.67 0.02 1 930 . 92 ARG CD C 43.0 0.2 1 931 . 92 ARG C C 176.0 0.2 1 932 . 93 HIS N N 119.8 0.2 1 933 . 93 HIS H H 8.48 0.02 1 934 . 93 HIS CA C 56.2 0.2 1 935 . 93 HIS HA H 4.98 0.02 1 936 . 93 HIS HB2 H 3.26 0.02 2 937 . 93 HIS HB3 H 3.03 0.02 2 938 . 93 HIS C C 172.4 0.2 1 939 . 94 PRO CD C 50.4 0.2 1 940 . 94 PRO CA C 62.9 0.2 1 941 . 94 PRO HA H 4.50 0.02 1 942 . 94 PRO CB C 31.9 0.2 1 943 . 94 PRO HB2 H 2.35 0.02 1 944 . 94 PRO HB3 H 2.35 0.02 1 945 . 94 PRO CG C 27.2 0.2 1 946 . 94 PRO HG2 H 2.03 0.02 1 947 . 94 PRO HG3 H 2.03 0.02 1 948 . 94 PRO HD2 H 3.66 0.02 1 949 . 94 PRO HD3 H 3.66 0.02 1 950 . 94 PRO C C 177.0 0.2 1 951 . 95 SER N N 117.0 0.2 1 952 . 95 SER H H 8.49 0.02 1 953 . 95 SER CA C 57.7 0.2 1 954 . 95 SER HA H 4.49 0.02 1 955 . 95 SER CB C 63.9 0.2 1 956 . 95 SER HB2 H 3.97 0.02 2 957 . 95 SER HB3 H 3.91 0.02 2 958 . 95 SER C C 174.8 0.2 1 959 . 96 ARG N N 122.9 0.2 1 960 . 96 ARG H H 8.49 0.02 1 961 . 96 ARG CA C 56.2 0.2 1 962 . 96 ARG HA H 4.36 0.02 1 963 . 96 ARG CB C 30.5 0.2 1 964 . 96 ARG HB2 H 1.97 0.02 2 965 . 96 ARG HB3 H 1.86 0.02 2 966 . 96 ARG CG C 26.8 0.2 1 967 . 96 ARG HG2 H 1.72 0.02 1 968 . 96 ARG HG3 H 1.72 0.02 1 969 . 96 ARG CD C 43.0 0.2 1 970 . 96 ARG HD2 H 3.22 0.02 1 971 . 96 ARG HD3 H 3.22 0.02 1 972 . 96 ARG C C 176.7 0.2 1 973 . 97 SER N N 116.3 0.2 1 974 . 97 SER H H 8.33 0.02 1 975 . 97 SER CA C 58.3 0.2 1 976 . 97 SER HA H 4.43 0.02 1 977 . 97 SER CB C 63.2 0.2 1 978 . 97 SER HB2 H 3.88 0.02 1 979 . 97 SER HB3 H 3.88 0.02 1 980 . 97 SER C C 174.8 0.2 1 981 . 98 GLU N N 122.5 0.2 1 982 . 98 GLU H H 8.27 0.02 1 983 . 98 GLU CA C 56.0 0.2 1 984 . 98 GLU HA H 4.38 0.02 1 985 . 98 GLU CB C 28.7 0.2 1 986 . 98 GLU HB2 H 2.16 0.02 2 987 . 98 GLU HB3 H 2.07 0.02 2 988 . 98 GLU CG C 33.0 0.2 1 989 . 98 GLU HG2 H 2.48 0.02 1 990 . 98 GLU HG3 H 2.48 0.02 1 991 . 98 GLU C C 176.3 0.2 1 992 . 99 VAL N N 121.3 0.2 1 993 . 99 VAL H H 8.09 0.02 1 994 . 99 VAL CA C 62.4 0.2 1 995 . 99 VAL HA H 4.04 0.02 1 996 . 99 VAL CB C 32.4 0.2 1 997 . 99 VAL HB H 2.12 0.02 1 998 . 99 VAL CG1 C 20.6 0.2 1 999 . 99 VAL HG1 H 1.02 0.02 1 1000 . 99 VAL HG2 H 1.02 0.02 1 1001 . 99 VAL C C 176.4 0.2 1 1002 . 100 LEU N N 125.5 0.2 1 1003 . 100 LEU H H 8.22 0.02 1 1004 . 100 LEU CA C 55.1 0.2 1 1005 . 100 LEU HA H 4.35 0.02 1 1006 . 100 LEU CB C 42.0 0.2 1 1007 . 100 LEU HB2 H 1.68 0.02 1 1008 . 100 LEU HB3 H 1.68 0.02 1 1009 . 100 LEU CG C 27.1 0.2 1 1010 . 100 LEU HG H 1.63 0.02 1 1011 . 100 LEU HD1 H 0.94 0.02 2 1012 . 100 LEU HD2 H 0.97 0.02 2 1013 . 100 LEU CD1 C 24.8 0.2 1 1014 . 100 LEU CD2 C 23.1 0.2 1 1015 . 100 LEU C C 177.5 0.2 1 1016 . 101 ARG N N 121.6 0.2 1 1017 . 101 ARG H H 8.21 0.02 1 1018 . 101 ARG CA C 56.0 0.2 1 1019 . 101 ARG HA H 4.29 0.02 1 1020 . 101 ARG CB C 30.4 0.2 1 1021 . 101 ARG HB2 H 1.83 0.02 1 1022 . 101 ARG HB3 H 1.83 0.02 1 1023 . 101 ARG CG C 26.8 0.2 1 1024 . 101 ARG HG2 H 1.64 0.02 1 1025 . 101 ARG HG3 H 1.64 0.02 1 1026 . 101 ARG CD C 42.9 0.2 1 1027 . 101 ARG HD2 H 3.21 0.02 1 1028 . 101 ARG HD3 H 3.21 0.02 1 1029 . 101 ARG C C 176.3 0.2 1 1030 . 102 SER N N 116.2 0.2 1 1031 . 102 SER H H 8.12 0.02 1 1032 . 102 SER CA C 57.9 0.2 1 1033 . 102 SER HA H 4.39 0.02 1 1034 . 102 SER CB C 63.4 0.2 1 1035 . 102 SER HB2 H 3.83 0.02 2 1036 . 102 SER HB3 H 3.78 0.02 2 1037 . 102 SER C C 174.5 0.2 1 1038 . 103 PHE N N 121.8 0.2 1 1039 . 103 PHE H H 8.14 0.02 1 1040 . 103 PHE CA C 57.5 0.2 1 1041 . 103 PHE HA H 4.64 0.02 1 1042 . 103 PHE CB C 39.0 0.2 1 1043 . 103 PHE HB2 H 3.22 0.02 2 1044 . 103 PHE HB3 H 3.08 0.02 2 1045 . 103 PHE C C 175.7 0.2 1 1046 . 104 LEU N N 122.2 0.2 1 1047 . 104 LEU H H 8.00 0.02 1 1048 . 104 LEU CA C 54.9 0.2 1 1049 . 104 LEU HA H 4.31 0.02 1 1050 . 104 LEU CB C 42.1 0.2 1 1051 . 104 LEU HB2 H 1.62 0.02 1 1052 . 104 LEU HB3 H 1.62 0.02 1 1053 . 104 LEU CG C 26.9 0.2 1 1054 . 104 LEU HG H 1.60 0.02 1 1055 . 104 LEU HD1 H 0.92 0.02 2 1056 . 104 LEU HD2 H 0.97 0.02 2 1057 . 104 LEU CD1 C 24.5 0.2 1 1058 . 104 LEU CD2 C 23.4 0.2 1 1059 . 104 LEU C C 176.9 0.2 1 1060 . 105 ASP N N 119.3 0.2 1 1061 . 105 ASP H H 8.23 0.02 1 1062 . 105 ASP CA C 52.6 0.2 1 1063 . 105 ASP HA H 4.71 0.02 1 1064 . 105 ASP CB C 38.0 0.2 1 1065 . 105 ASP HB2 H 2.98 0.02 2 1066 . 105 ASP HB3 H 2.83 0.02 2 1067 . 105 ASP C C 174.5 0.2 1 1068 . 106 ASP N N 121.5 0.2 1 1069 . 106 ASP H H 8.00 0.02 1 1070 . 106 ASP CA C 52.6 0.2 1 1071 . 106 ASP CB C 38.5 0.2 1 1072 . 106 ASP C C 178.0 0.2 1 stop_ save_ save_shift_set_25_minor_isoform _Saveframe_category assigned_chemical_shifts _Details ; 23 ELPL fragment of minor conformational species exhibiting cis Leu-Pro peptide bond has been additionally assigned. M1 is deleted in the expression system and in consequence at low pH G2 is protonated and exhibits unusual chemical shifts of N Arginine, Leucine and Glutamine in fragments 34LR, 54RMR, 67LEE, 78RER, 81RQ, 89LR, 92LR, 99EV, 101LR are ambiguously placed in the sequence. The most probable assignment is given, but in most cases L,R,E assignment could be flopped. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _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 . 22 GLU CA C 55.0 0.2 1 2 . 22 GLU HA H 4.40 0.02 1 3 . 22 GLU CB C 28.9 0.2 1 4 . 22 GLU CG C 32.6 0.2 1 5 . 22 GLU HG2 H 2.46 0.02 1 6 . 22 GLU HG3 H 2.46 0.02 1 7 . 22 GLU C C 174.4 0.2 1 8 . 23 LEU N N 122.7 0.2 1 9 . 23 LEU H H 7.93 0.02 1 10 . 23 LEU CA C 52.2 0.2 1 11 . 23 LEU CB C 42.5 0.2 1 12 . 23 LEU C C 175.5 0.2 1 13 . 24 PRO CD C 50.0 0.2 1 14 . 24 PRO CA C 62.1 0.2 1 15 . 24 PRO HA H 4.53 0.2 1 16 . 24 PRO CB C 34.3 0.2 1 17 . 24 PRO HB2 H 2.42 0.02 2 18 . 24 PRO HB3 H 1.95 0.02 2 19 . 24 PRO CG C 24.4 0.2 1 20 . 24 PRO HG2 H 2.21 0.02 1 21 . 24 PRO HG3 H 2.21 0.02 1 22 . 24 PRO C C 176.3 0.2 1 23 . 25 LEU N N 122.0 0.2 1 24 . 25 LEU H H 8.55 0.02 1 25 . 25 LEU CA C 55.2 0.2 1 26 . 25 LEU HA H 4.34 0.02 1 27 . 25 LEU CB C 42.4 0.2 1 28 . 25 LEU HB2 H 1.63 0.02 1 29 . 25 LEU HB3 H 1.63 0.02 1 30 . 25 LEU CG C 26.7 0.2 1 31 . 25 LEU HG H 1.00 0.02 1 32 . 25 LEU HD1 H 0.93 0.02 2 33 . 25 LEU HD2 H 0.92 0.02 2 34 . 25 LEU CD1 C 24.3 0.2 1 35 . 25 LEU CD2 C 23.4 0.2 1 36 . 25 LEU C C 176.4 0.2 1 37 . 26 ASP N N 118.8 0.2 1 38 . 26 ASP H H 7.75 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name '4 sigma70' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 SER H 2 SER HA 4.33 . . 0.3 2 3JHNHA 3 SER H 3 SER HA 6.14 . . 0.3 3 3JHNHA 4 HIS H 4 HIS HA 6.85 . . 0.3 4 3JHNHA 5 HIS H 5 HIS HA 5.39 . . 0.3 5 3JHNHA 6 HIS H 6 HIS HA 5.53 . . 0.3 6 3JHNHA 7 HIS H 7 HIS HA 5.70 . . 0.3 7 3JHNHA 8 HIS H 8 HIS HA 5.99 . . 0.3 8 3JHNHA 9 HIS H 9 HIS HA 4.74 . . 0.3 9 3JHNHA 10 SER H 10 SER HA 5.91 . . 0.3 10 3JHNHA 13 LEU H 13 LEU HA 6.20 . . 0.3 11 3JHNHA 16 ARG H 16 ARG HA 4.59 . . 0.3 12 3JHNHA 18 SER H 18 SER HA 5.36 . . 0.3 13 3JHNHA 19 HIS H 19 HIS HA 5.11 . . 0.3 14 3JHNHA 20 MET H 20 MET HA 5.59 . . 0.3 15 3JHNHA 23 LEU H 23 LEU HA 4.05 . . 0.3 16 3JHNHA 26 ASP H 26 ASP HA 5.75 . . 0.3 17 3JHNHA 27 SER H 27 SER HA 5.55 . . 0.3 18 3JHNHA 29 THR H 29 THR HA 6.43 . . 0.3 19 3JHNHA 30 THR H 30 THR HA 5.10 . . 0.3 20 3JHNHA 31 GLU H 31 GLU HA 6.00 . . 0.3 21 3JHNHA 32 SER H 32 SER HA 4.19 . . 0.3 22 3JHNHA 33 LEU H 33 LEU HA 4.41 . . 0.3 23 3JHNHA 34 ARG H 34 ARG HA 4.81 . . 0.3 24 3JHNHA 35 ALA H 35 ALA HA 3.99 . . 0.3 25 3JHNHA 36 ALA H 36 ALA HA 4.07 . . 0.3 26 3JHNHA 37 THR H 37 THR HA 5.72 . . 0.3 27 3JHNHA 38 HIS H 38 HIS HA 5.25 . . 0.3 28 3JHNHA 39 ASP H 39 ASP HA 5.06 . . 0.3 29 3JHNHA 41 LEU H 41 LEU HA 5.06 . . 0.3 30 3JHNHA 42 ALA H 42 ALA HA 5.53 . . 0.3 31 3JHNHA 46 ALA H 46 ALA HA 5.44 . . 0.3 32 3JHNHA 47 ARG H 47 ARG HA 3.36 . . 0.3 33 3JHNHA 48 GLU H 48 GLU HA 4.02 . . 0.3 34 3JHNHA 50 LYS H 50 LYS HA 3.60 . . 0.3 35 3JHNHA 51 VAL H 51 VAL HA 4.19 . . 0.3 36 3JHNHA 52 LEU H 52 LEU HA 4.86 . . 0.3 37 3JHNHA 53 ARG H 53 ARG HA 4.48 . . 0.3 38 3JHNHA 59 ASP H 59 ASP HA 5.73 . . 0.3 39 3JHNHA 60 MET H 60 MET HA 5.52 . . 0.3 40 3JHNHA 61 ASN H 61 ASN HA 5.29 . . 0.3 41 3JHNHA 62 THR H 62 THR HA 5.41 . . 0.3 42 3JHNHA 63 ASP H 63 ASP HA 6.17 . . 0.3 43 3JHNHA 66 LEU H 66 LEU HA 5.10 . . 0.3 44 3JHNHA 67 GLU H 67 GLU HA 4.84 . . 0.3 45 3JHNHA 73 PHE H 73 PHE HA 5.27 . . 0.3 46 3JHNHA 74 ASP H 74 ASP HA 3.60 . . 0.3 47 3JHNHA 75 VAL H 75 VAL HA 5.15 . . 0.3 48 3JHNHA 77 ARG H 77 ARG HA 4.49 . . 0.3 49 3JHNHA 78 GLU H 78 GLU HA 3.95 . . 0.3 50 3JHNHA 82 GLN H 82 GLN HA 4.74 . . 0.3 51 3JHNHA 85 ALA H 85 ALA HA 3.84 . . 0.3 52 3JHNHA 86 LYS H 86 LYS HA 3.44 . . 0.3 53 3JHNHA 87 ALA H 87 ALA HA 4.50 . . 0.3 54 3JHNHA 88 LEU H 88 LEU HA 3.77 . . 0.3 55 3JHNHA 89 ARG H 89 ARG HA 4.84 . . 0.3 56 3JHNHA 90 LYS H 90 LYS HA 4.73 . . 0.3 57 3JHNHA 92 ARG H 92 ARG HA 5.29 . . 0.3 58 3JHNHA 96 ARG H 96 ARG HA 4.98 . . 0.3 59 3JHNHA 97 SER H 97 SER HA 4.44 . . 0.3 60 3JHNHA 98 GLU H 98 GLU HA 4.65 . . 0.3 61 3JHNHA 99 VAL H 99 VAL HA 6.50 . . 0.3 62 3JHNHA 100 LEU H 100 LEU HA 5.37 . . 0.3 63 3JHNHA 101 ARG H 101 ARG HA 5.00 . . 0.3 64 3JHNHA 103 PHE H 103 PHE HA 4.64 . . 0.3 65 3JHNHA 105 ASP H 105 ASP HA 5.33 . . 0.3 66 3JHNHA 106 ASP H 106 ASP HA 6.11 . . 0.3 stop_ save_ save_T1_Set_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _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 2 SER N 1.61 0.12 2 3 SER N 1.16 0.05 3 4 HIS N 0.98 0.06 4 5 HIS N 0.90 0.05 5 6 HIS N 0.84 0.04 6 7 HIS N 0.80 0.04 7 8 HIS N 0.77 0.04 8 9 HIS N 0.77 0.03 9 10 SER N 0.85 0.02 10 11 SER N 0.91 0.02 11 12 GLY N 0.94 0.03 12 14 VAL N 0.84 0.03 13 16 ARG N 0.75 0.02 14 17 GLY N 0.81 0.03 15 18 SER N 0.80 0.02 16 19 HIS N 0.77 0.02 17 20 MET N 0.78 0.03 18 21 LEU N 0.74 0.03 19 22 GLU N 0.74 0.03 20 23 LEU N 0.75 0.03 21 25 LEU N 0.68 0.01 22 26 ASP N 0.71 0.03 23 27 SER N 0.72 0.02 24 28 ALA N 0.69 0.02 25 29 THR N 0.69 0.02 26 30 THR N 0.71 0.02 27 31 GLU N 0.68 0.02 28 32 SER N 0.68 0.01 29 33 LEU N 0.68 0.02 30 34 ARG N 0.65 0.02 31 36 ALA N 0.68 0.02 32 37 THR N 0.72 0.02 33 38 HIS N 0.71 0.02 34 39 ASP N 0.67 0.03 35 40 VAL N 0.68 0.02 36 41 LEU N 0.66 0.01 37 42 ALA N 0.62 0.03 38 43 GLY N 0.66 0.02 39 44 LEU N 0.69 0.02 40 45 THR N 0.58 0.02 41 46 ALA N 0.61 0.02 42 47 ARG N 0.57 0.02 43 48 GLU N 0.58 0.02 44 49 ALA N 0.56 0.02 45 50 LYS N 0.55 0.02 46 51 VAL N 0.56 0.02 47 52 LEU N 0.56 0.02 48 54 MET N 0.57 0.01 49 55 ARG N 0.57 0.01 50 56 PHE N 0.57 0.02 51 57 GLY N 0.61 0.02 52 58 ILE N 0.59 0.02 53 59 ASP N 0.58 0.02 54 60 MET N 0.60 0.02 55 61 ASN N 0.58 0.02 56 62 THR N 0.61 0.02 57 63 ASP N 0.56 0.02 58 64 TYR N 0.60 0.01 59 65 THR N 0.54 0.01 60 66 LEU N 0.54 0.01 61 67 GLU N 0.53 0.02 62 68 GLU N 0.55 0.02 63 69 VAL N 0.60 0.02 64 70 GLY N 0.59 0.02 65 71 LYS N 0.57 0.01 66 72 GLN N 0.60 0.02 67 74 ASP N 0.58 0.02 68 75 VAL N 0.57 0.01 69 76 THR N 0.57 0.02 70 77 ARG N 0.55 0.02 71 80 ILE N 0.53 0.03 72 81 ARG N 0.52 0.03 73 83 ILE N 0.60 0.02 74 84 GLU N 0.59 0.02 75 85 ALA N 0.59 0.03 76 86 LYS N 0.63 0.03 77 87 ALA N 0.64 0.03 78 88 LEU N 0.65 0.03 79 89 ARG N 0.63 0.01 80 90 LYS N 0.57 0.02 81 91 LEU N 0.68 0.02 82 92 ARG N 0.63 0.01 83 93 HIS N 0.67 0.02 84 95 SER N 0.69 0.02 85 96 ARG N 0.68 0.02 86 97 SER N 0.68 0.02 87 98 GLU N 0.66 0.02 88 99 VAL N 0.69 0.02 89 100 LEU N 0.64 0.02 90 102 SER N 0.71 0.02 91 103 PHE N 0.74 0.02 92 104 LEU N 0.74 0.02 93 105 ASP N 0.83 0.03 94 106 ASP N 1.12 0.05 stop_ save_ save_T2_set_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Ny _T2_value_units s _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 2 SER N 1.14 0.15 . . 2 3 SER N 0.92 0.10 . . 3 4 HIS N 0.74 0.06 . . 4 5 HIS N 0.63 0.05 . . 5 6 HIS N 0.56 0.04 . . 6 7 HIS N 0.51 0.03 . . 7 8 HIS N 0.50 0.03 . . 8 9 HIS N 0.50 0.03 . . 9 10 SER N 0.59 0.04 . . 10 11 SER N 0.67 0.05 . . 11 12 GLY N 0.80 0.08 . . 12 14 VAL N 0.67 0.05 . . 13 16 ARG N 0.58 0.04 . . 14 17 GLY N 0.62 0.05 . . 15 18 SER N 0.58 0.04 . . 16 19 HIS N 0.55 0.04 . . 17 20 MET N 0.60 0.04 . . 18 21 LEU N 0.50 0.03 . . 19 22 GLU N 0.51 0.03 . . 20 23 LEU N 0.51 0.03 . . 21 25 LEU N 0.43 0.02 . . 22 26 ASP N 0.49 0.03 . . 23 27 SER N 0.47 0.03 . . 24 28 ALA N 0.47 0.03 . . 25 29 THR N 0.47 0.03 . . 26 30 THR N 0.44 0.02 . . 27 31 GLU N 0.41 0.02 . . 28 32 SER N 0.43 0.02 . . 29 33 LEU N 0.38 0.02 . . 30 34 ARG N 0.39 0.02 . . 31 36 ALA N 0.40 0.02 . . 32 37 THR N 0.40 0.02 . . 33 38 HIS N 0.40 0.02 . . 34 39 ASP N 0.35 0.01 . . 35 40 VAL N 0.36 0.02 . . 36 41 LEU N 0.39 0.02 . . 37 42 ALA N 0.31 0.01 . . 38 43 GLY N 0.34 0.01 . . 39 44 LEU N 0.37 0.02 . . 40 45 THR N 0.28 0.01 . . 41 46 ALA N 0.29 0.01 . . 42 47 ARG N 0.26 0.01 . . 43 48 GLU N 0.25 0.01 . . 44 49 ALA N 0.24 0.01 . . 45 50 LYS N 0.22 0.01 . . 46 51 VAL N 0.24 0.01 . . 47 52 LEU N 0.23 0.01 . . 48 54 MET N 0.24 0.01 . . 49 55 ARG N 0.24 0.01 . . 50 56 PHE N 0.22 0.01 . . 51 57 GLY N 0.32 0.01 . . 52 58 ILE N 0.31 0.01 . . 53 59 ASP N 0.30 0.01 . . 54 60 MET N 0.32 0.01 . . 55 61 ASN N 0.31 0.01 . . 56 62 THR N 0.33 0.01 . . 57 63 ASP N 0.29 0.01 . . 58 64 TYR N 0.27 0.01 . . 59 65 THR N 0.26 0.01 . . 60 66 LEU N 0.25 0.01 . . 61 67 GLU N 0.22 0.01 . . 62 68 GLU N 0.24 0.01 . . 63 69 VAL N 0.28 0.01 . . 64 70 GLY N 0.28 0.01 . . 65 71 LYS N 0.24 0.01 . . 66 72 GLN N 0.28 0.01 . . 67 74 ASP N 0.25 0.01 . . 68 75 VAL N 0.24 0.01 . . 69 76 THR N 0.21 0.01 . . 70 77 ARG N 0.20 0.01 . . 71 80 ILE N 0.15 0.01 . . 72 81 ARG N 0.14 0.01 . . 73 83 ILE N 0.22 0.01 . . 74 84 GLU N 0.19 0.01 . . 75 85 ALA N 0.17 0.01 . . 76 86 LYS N 0.23 0.01 . . 77 87 ALA N 0.25 0.01 . . 78 88 LEU N 0.26 0.01 . . 79 89 ARG N 0.34 0.01 . . 80 90 LYS N 0.28 0.01 . . 81 91 LEU N 0.36 0.01 . . 82 92 ARG N 0.34 0.01 . . 83 93 HIS N 0.39 0.02 . . 84 95 SER N 0.43 0.02 . . 85 96 ARG N 0.45 0.02 . . 86 97 SER N 0.43 0.02 . . 87 98 GLU N 0.46 0.02 . . 88 99 VAL N 0.47 0.03 . . 89 100 LEU N 0.41 0.02 . . 90 102 SER N 0.50 0.03 . . 91 103 PHE N 0.53 0.03 . . 92 104 LEU N 0.51 0.03 . . 93 105 ASP N 0.59 0.04 . . 94 106 ASP N 0.46 0.02 . . stop_ save_ save_heteronuclear_NOE_set_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name '4 sigma70' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type . _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 SER -2.90 0.07 3 SER -2.11 0.05 4 HIS -2.58 0.05 5 HIS -1.95 0.05 6 HIS -2.17 0.04 7 HIS -1.52 0.06 8 HIS -1.32 0.08 9 HIS -1.21 0.09 10 SER -1.33 0.05 11 SER -1.29 0.08 12 GLY -0.97 0.07 14 VAL -1.10 0.08 16 ARG -0.76 0.04 17 GLY -0.84 0.04 18 SER -0.86 0.12 19 HIS -1.00 0.09 20 MET -0.67 0.07 21 LEU -0.68 0.05 22 GLU -0.70 0.03 23 LEU -0.71 0.03 25 LEU -0.42 0.12 26 ASP -0.46 0.06 27 SER -0.60 0.05 28 ALA -0.36 0.06 29 THR -0.36 0.06 30 THR -0.50 0.04 31 GLU -0.47 0.05 32 SER -0.42 0.12 33 LEU -0.44 0.09 34 ARG -0.50 0.11 36 ALA -0.50 0.06 37 THR -0.51 0.14 38 HIS -0.29 0.08 39 ASP -0.36 0.08 40 VAL -0.38 0.05 41 LEU -0.50 0.15 42 ALA -0.41 0.10 43 GLY -0.25 0.05 44 LEU -0.26 0.06 45 THR 0.00 0.08 46 ALA -0.08 0.07 47 ARG 0.09 0.08 48 GLU -0.12 0.11 49 ALA 0.09 0.09 50 LYS 0.12 0.05 51 VAL 0.14 0.05 52 LEU 0.02 0.04 53 ARG 0.04 0.00 54 MET -0.06 0.09 55 ARG -0.06 0.09 56 PHE -0.05 0.13 57 GLY -0.17 0.05 58 ILE -0.08 0.04 59 ASP -0.21 0.05 60 MET -0.11 0.04 61 ASN 0.05 0.05 62 THR 0.02 0.11 63 ASP 0.07 0.12 64 TYR -0.05 0.13 65 THR 0.12 0.08 66 LEU 0.12 0.09 67 GLU 0.00 0.05 68 GLU -0.08 0.08 69 VAL -0.01 0.08 70 GLY -0.02 0.05 71 LYS -0.06 0.09 72 GLN -0.02 0.10 74 ASP -0.04 0.05 75 VAL -0.06 0.09 76 THR 0.03 0.10 77 ARG 0.03 0.06 80 ILE 0.15 0.03 81 ARG 0.21 0.04 83 ILE -0.11 0.10 84 GLU 0.06 0.06 85 ALA 0.01 0.05 86 LYS -0.06 0.05 87 ALA -0.02 0.05 88 LEU -0.09 0.06 89 ARG -0.37 0.11 90 LYS -0.12 0.08 91 LEU -0.45 0.05 92 ARG -0.37 0.11 93 HIS -0.45 0.06 95 SER -0.43 0.09 96 ARG -0.45 0.09 97 SER -0.34 0.08 98 GLU -0.40 0.03 99 VAL -0.51 0.04 100 LEU -0.63 0.04 102 SER -0.77 0.06 103 PHE -0.99 0.13 104 LEU -0.76 0.06 105 ASP -1.27 0.10 106 ASP -1.54 0.09 stop_ save_