data_15083 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Sigma-54 RpoN Domain Bound to the-24 Promoter Element ; _BMRB_accession_number 15083 _BMRB_flat_file_name bmr15083.str _Entry_type new _Submission_date 2006-12-19 _Accession_date 2006-12-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Refined with XPLOR-NIH' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doucleff M. . . 2 Pelton J. G. . 3 Lee P. S. . 4 Wemmer D. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 597 "13C chemical shifts" 208 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2009-02-06 update BMRB 'correct the value of Number_of_monomers for the protein' 2007-10-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of DNA recognition by the alternative sigma-factor, sigma54' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17481658 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doucleff M. . . 2 Pelton J. G. . 3 Lee P. S. . 4 Nixon B. T. . 5 Wemmer D. E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 369 _Journal_issue 4 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1070 _Page_last 1078 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SIGMA-54 RPON DOMAIN-DNA COMPLEX' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '-24 ELEMENT NON-TEMPLATE STRAND' $NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND '-24 ELEMENT TEMPLATE STRAND' $NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND 'C-TERMINAL RPON DOMAIN' $RNA_POLYMERASE_SIGMA_FACTOR_RPON stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . loop_ _Biological_function 'DNA BINDING' 'TRANSCRIPTION INITIATION' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND _Molecular_mass 4364.794 _Mol_thiol_state 'not present' loop_ _Biological_function 'SIGMA-54 BINDING SITE NON-TEMPLATE STRAND' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence TTTTGGCACGTTTC loop_ _Residue_seq_code _Residue_label 1 DT 2 DT 3 DT 4 DT 5 DG 6 DG 7 DC 8 DA 9 DC 10 DG 11 DT 12 DT 13 DT 14 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND _Molecular_mass 4514.872 _Mol_thiol_state 'not present' loop_ _Biological_function 'SIGMA-54 BINDING SITE TEMPLATE STRAND' stop_ _Details . _Residue_count 14 _Mol_residue_sequence GAAACGTGCCAAAA loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DA 4 DA 5 DC 6 DG 7 DT 8 DG 9 DC 10 DC 11 DA 12 DA 13 DA 14 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_RNA_POLYMERASE_SIGMA_FACTOR_RPON _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNA_POLYMERASE_SIGMA_FACTOR_RPON _Molecular_mass 7490.880 _Mol_thiol_state 'not present' loop_ _Biological_function 'BINDS -24 PROMOTER ELEMENT' 'TRANSCRIPTION INITIATION' stop_ _Details . _Residue_count 63 _Mol_residue_sequence ; HMLTQGELMKLIKEIVENED KRKPYSDQEIANILKEKGFK VARRTVAKYREMLGIPSSRE RRI ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 MET 3 LEU 4 THR 5 GLN 6 GLY 7 GLU 8 LEU 9 MET 10 LYS 11 LEU 12 ILE 13 LYS 14 GLU 15 ILE 16 VAL 17 GLU 18 ASN 19 GLU 20 ASP 21 LYS 22 ARG 23 LYS 24 PRO 25 TYR 26 SER 27 ASP 28 GLN 29 GLU 30 ILE 31 ALA 32 ASN 33 ILE 34 LEU 35 LYS 36 GLU 37 LYS 38 GLY 39 PHE 40 LYS 41 VAL 42 ALA 43 ARG 44 ARG 45 THR 46 VAL 47 ALA 48 LYS 49 TYR 50 ARG 51 GLU 52 MET 53 LEU 54 GLY 55 ILE 56 PRO 57 SER 58 SER 59 ARG 60 GLU 61 ARG 62 ARG 63 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2AHQ "Solution Structure Of The C-Terminal Rpon Domain Of Sigma- 54 From Aquifex Aeolicus" 96.83 76 100.00 100.00 4.86e-34 PDB 2O8K "Nmr Structure Of The Sigma-54 Rpon Domain Bound To The-24 Promoter Element" 100.00 63 100.00 100.00 3.71e-36 PDB 2O9L "Amber Refined Nmr Structure Of The Sigma-54 Rpon Domain Bound To The-24 Promoter Element" 100.00 63 100.00 100.00 3.71e-36 GB AAC06814 "RNA polymerase sigma factor RpoN [Aquifex aeolicus VF5]" 96.83 398 100.00 100.00 2.94e-31 REF NP_213418 "RNA polymerase sigma factor RpoN [Aquifex aeolicus VF5]" 96.83 398 100.00 100.00 2.94e-31 REF WP_010880356 "RNA polymerase sigma-54 factor [Aquifex aeolicus]" 96.83 398 100.00 100.00 2.94e-31 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 $NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND 'Aquifex aeolicus' 63363 Bacteria . Aquifex aeolicus 'UPSTREAM NIRB' $NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND 'Aquifex aeolicus' 63363 Bacteria . Aquifex aeolicus 'UPSTREAM NIRB' $RNA_POLYMERASE_SIGMA_FACTOR_RPON 'Aquifex aeolicus' 63363 Bacteria . Aquifex aeolicus RPON 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 _Details $NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND 'chemical synthesis' . . . . . 'YALE DNA SYNTHESIS LABORATORY (NEW HAVEN, CT); PURIFIED BY UREA-PAGE' $NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND 'chemical synthesis' . . . . . 'YALE DNA SYNTHESIS LABORATORY (NEW HAVEN, CT); PURIFIED BY UREA-PAGE' $RNA_POLYMERASE_SIGMA_FACTOR_RPON 'recombinant technology' . . . ROSETTA . 'HIS-TAGGED PROTEIN; PURIFIED BY NI-NTA AND IONIC EXCHANGE CHROMATOGRAPHY' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM Sigma-54-DNA (U-15N U-13C) complex; 250 mM NaCl; 10 mM deuterated-HEPES, pH 6.9; 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND 1 mM 'natural abundance' $NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND 1 mM 'natural abundance' $RNA_POLYMERASE_SIGMA_FACTOR_RPON 1 mM '[U-100% 13C; U-100% 15N]' HEPES 10 mM '[U-99% 2H]' EDTA 1 mM 'natural abundance' NaCl 250 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM Sigma-54-DNA (U-15N U-13C) complex; 250 mM NaCl; 10 mM HEPES, pH 6.9; 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND 1 mM 'natural abundance' $NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND 1 mM 'natural abundance' $RNA_POLYMERASE_SIGMA_FACTOR_RPON 1 mM '[U-100% 13C; U-100% 15N]' HEPES 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaCl 250 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM Sigma-54-DNA (U-15N) complex; 250 mM NaCl; 10 mM HEPES, pH 6.9; 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NIRB_SIGMA-54_BINDING_SITE_NON-TEMPLATE_STRAND 1 mM 'natural abundance' $NIRB_SIGMA-54_BINDING_SITE_TEMPLATE_STRAND 1 mM 'natural abundance' $RNA_POLYMERASE_SIGMA_FACTOR_RPON 1 mM 'natural abundance' HEPES 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' NaCl 250 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name CNS _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name CNS _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CNS _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name CNS _Version 2.14 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_C13-seperated[F1],_C12-filtered[F2]_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_C13-seperated[F1], C12-filtered[F2] NOESY' _Sample_label $sample_1 save_ save_3D_C13-seperated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_C13-seperated_NOESY _Sample_label $sample_2 save_ save_3D_15N-seperated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-seperated_NOESY _Sample_label $sample_3 save_ save_2D_C12-filtered[F1,F2]_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D_C12-filtered[F1,F2] NOESY' _Sample_label $sample_1 save_ save_2D_C12-filtered[F1]_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D_C12-filtered[F1] NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 6.9 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 6.9 . pH pressure 1 . atm temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.77 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D_C12-filtered[F1,F2] NOESY' '3D HNCA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '-24 ELEMENT NON-TEMPLATE STRAND' _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 1 101 1 DT H1' H 6.004 0.015 1 2 101 1 DT H2' H 2.273 0.015 2 3 101 1 DT H2'' H 2.637 0.015 2 4 101 1 DT H3' H 4.752 0.015 1 5 101 1 DT H4' H 3.801 0.015 1 6 101 1 DT H5' H 3.851 0.015 2 7 101 1 DT H6 H 7.607 0.015 1 8 101 1 DT H7 H 1.729 0.015 1 9 102 2 DT H1' H 6.302 0.015 1 10 102 2 DT H2' H 2.431 0.015 2 11 102 2 DT H2'' H 2.794 0.015 2 12 102 2 DT H3' H 4.983 0.015 1 13 102 2 DT H4' H 4.358 0.015 1 14 102 2 DT H5' H 4.277 0.015 2 15 102 2 DT H5'' H 4.318 0.015 2 16 102 2 DT H6 H 7.71 0.015 1 17 102 2 DT H7 H 1.791 0.015 1 18 103 3 DT H1' H 6.191 0.015 1 19 103 3 DT H2' H 2.409 0.015 2 20 103 3 DT H2'' H 2.701 0.015 2 21 103 3 DT H3 H 14.067 0.015 1 22 103 3 DT H3' H 5.101 0.015 1 23 103 3 DT H4' H 4.306 0.015 1 24 103 3 DT H5' H 4.187 0.015 2 25 103 3 DT H6 H 7.637 0.015 1 26 103 3 DT H7 H 1.738 0.015 1 27 104 4 DT H1' H 5.843 0.015 1 28 104 4 DT H2' H 2.059 0.015 2 29 104 4 DT H2'' H 2.708 0.015 2 30 104 4 DT H3 H 14.136 0.015 1 31 104 4 DT H3' H 4.914 0.015 1 32 104 4 DT H4' H 4.057 0.015 1 33 104 4 DT H6 H 7.101 0.015 1 34 104 4 DT H7 H 1.547 0.015 1 35 105 5 DG H1 H 13.115 0.015 1 36 105 5 DG H1' H 5.378 0.015 1 37 105 5 DG H2' H 2.568 0.015 2 38 105 5 DG H2'' H 2.757 0.015 2 39 105 5 DG H3' H 5.047 0.015 1 40 105 5 DG H4' H 4.307 0.015 1 41 105 5 DG H8 H 7.414 0.015 1 42 106 6 DG H1 H 13.107 0.015 1 43 106 6 DG H1' H 6.061 0.015 1 44 106 6 DG H2' H 2.526 0.015 2 45 106 6 DG H2'' H 2.906 0.015 2 46 106 6 DG H3' H 5.014 0.015 1 47 106 6 DG H8 H 7.852 0.015 1 48 107 7 DC H1' H 5.629 0.015 1 49 107 7 DC H2' H 1.893 0.015 2 50 107 7 DC H2'' H 2.461 0.015 2 51 107 7 DC H3' H 4.831 0.015 1 52 107 7 DC H41 H 6.001 0.015 1 53 107 7 DC H42 H 8.744 0.015 1 54 107 7 DC H4' H 4.085 0.015 1 55 107 7 DC H5 H 5.323 0.015 1 56 107 7 DC H5' H 4.13 0.015 2 57 107 7 DC H6 H 7.106 0.015 1 58 108 8 DA H1' H 5.988 0.015 1 59 108 8 DA H2 H 7.437 0.015 1 60 108 8 DA H2' H 2.552 0.015 2 61 108 8 DA H2'' H 2.696 0.015 2 62 108 8 DA H3' H 4.973 0.015 1 63 108 8 DA H4' H 4.313 0.015 1 64 108 8 DA H61 H 6.733 0.015 1 65 108 8 DA H62 H 6.733 0.015 1 66 108 8 DA H8 H 8.208 0.015 1 67 109 9 DC H1' H 5.482 0.015 1 68 109 9 DC H2' H 1.945 0.015 2 69 109 9 DC H2'' H 2.319 0.015 2 70 109 9 DC H3' H 4.826 0.015 1 71 109 9 DC H41 H 6.287 0.015 1 72 109 9 DC H42 H 7.88 0.015 1 73 109 9 DC H5 H 5.151 0.015 1 74 109 9 DC H6 H 7.282 0.015 1 75 110 10 DG H1 H 12.85 0.015 1 76 110 10 DG H1' H 6.048 0.015 1 77 110 10 DG H21 H 6.768 0.015 1 78 110 10 DG H22 H 6.768 0.015 1 79 110 10 DG H2'' H 2.853 0.015 2 80 110 10 DG H3' H 5.013 0.015 1 81 110 10 DG H4' H 4.404 0.015 1 82 110 10 DG H5' H 4.174 0.015 2 83 110 10 DG H8 H 7.947 0.015 1 84 111 11 DT H1' H 6.05 0.015 1 85 111 11 DT H2' H 2.145 0.015 2 86 111 11 DT H2'' H 2.616 0.015 2 87 111 11 DT H3 H 13.817 0.015 1 88 111 11 DT H3' H 4.887 0.015 1 89 111 11 DT H4' H 4.272 0.015 1 90 111 11 DT H5' H 4.174 0.015 2 91 111 11 DT H6 H 7.267 0.015 1 92 111 11 DT H7 H 1.462 0.015 1 93 112 12 DT H1' H 6.165 0.015 1 94 112 12 DT H2' H 2.195 0.015 2 95 112 12 DT H2'' H 2.649 0.015 2 96 112 12 DT H3 H 13.998 0.015 1 97 112 12 DT H3' H 4.925 0.015 1 98 112 12 DT H6 H 7.492 0.015 1 99 112 12 DT H7 H 1.66 0.015 1 100 113 13 DT H1' H 6.184 0.015 1 101 113 13 DT H2' H 2.192 0.015 2 102 113 13 DT H2'' H 2.572 0.015 2 103 113 13 DT H3' H 4.931 0.015 1 104 113 13 DT H4' H 4.185 0.015 1 105 113 13 DT H6 H 7.46 0.015 1 106 113 13 DT H7 H 1.738 0.015 1 107 114 14 DC H1' H 6.29 0.015 1 108 114 14 DC H2' H 2.307 0.015 2 109 114 14 DC H3' H 4.606 0.015 1 110 114 14 DC H4' H 4.052 0.015 1 111 114 14 DC H5 H 5.768 0.015 1 112 114 14 DC H6 H 7.627 0.015 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D_C12-filtered[F1,F2] NOESY' '3D HNCA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '-24 ELEMENT TEMPLATE STRAND' _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 1 115 1 DG H1' H 5.501 0.015 1 2 115 1 DG H2' H 2.415 0.015 2 3 115 1 DG H2'' H 2.63 0.015 2 4 115 1 DG H3' H 4.826 0.015 1 5 115 1 DG H4' H 3.679 0.015 1 6 115 1 DG H5' H 4.174 0.015 2 7 115 1 DG H8 H 7.844 0.015 1 8 116 2 DA H1' H 5.819 0.015 1 9 116 2 DA H2 H 7.439 0.015 1 10 116 2 DA H2' H 2.757 0.015 2 11 116 2 DA H2'' H 2.875 0.015 2 12 116 2 DA H3' H 5.06 0.015 1 13 116 2 DA H4' H 4.402 0.015 1 14 116 2 DA H8 H 8.214 0.015 1 15 117 3 DA H1' H 5.913 0.015 1 16 117 3 DA H2 H 7.271 0.015 1 17 117 3 DA H2' H 2.664 0.015 2 18 117 3 DA H2'' H 2.872 0.015 2 19 117 3 DA H3' H 5.075 0.015 1 20 117 3 DA H4' H 4.466 0.015 1 21 117 3 DA H5' H 4.257 0.015 2 22 117 3 DA H8 H 8.119 0.015 1 23 118 4 DA H1' H 6.061 0.015 1 24 118 4 DA H2 H 7.622 0.015 1 25 118 4 DA H2' H 2.592 0.015 2 26 118 4 DA H2'' H 2.783 0.015 2 27 118 4 DA H3' H 5.012 0.015 1 28 118 4 DA H4' H 4.473 0.015 1 29 118 4 DA H8 H 8.057 0.015 1 30 119 5 DC H1' H 5.488 0.015 1 31 119 5 DC H2' H 1.685 0.015 2 32 119 5 DC H2'' H 2.273 0.015 2 33 119 5 DC H3' H 4.611 0.015 1 34 119 5 DC H41 H 6.247 0.015 1 35 119 5 DC H42 H 7.849 0.015 1 36 119 5 DC H5 H 5.072 0.015 1 37 119 5 DC H6 H 7.14 0.015 1 38 120 6 DG H1 H 12.61 0.015 1 39 120 6 DG H1' H 6.13 0.015 1 40 120 6 DG H21 H 6.74 0.015 1 41 120 6 DG H22 H 6.74 0.015 1 42 120 6 DG H2' H 2.439 0.015 2 43 120 6 DG H2'' H 2.969 0.015 2 44 120 6 DG H3' H 5.066 0.015 1 45 120 6 DG H4' H 4.48 0.015 1 46 120 6 DG H5' H 4.164 0.015 2 47 120 6 DG H8 H 8.032 0.015 1 48 121 7 DT H1' H 5.428 0.015 1 49 121 7 DT H2' H 1.894 0.015 2 50 121 7 DT H2'' H 2.513 0.015 2 51 121 7 DT H3 H 13.685 0.015 1 52 121 7 DT H3' H 4.814 0.015 1 53 121 7 DT H4' H 4.235 0.015 1 54 121 7 DT H5' H 4.175 0.015 2 55 121 7 DT H6 H 6.911 0.015 1 56 121 7 DT H7 H 1.5 0.015 1 57 122 8 DG H1 H 12.353 0.015 1 58 122 8 DG H1' H 5.993 0.015 1 59 122 8 DG H21 H 6.462 0.015 1 60 122 8 DG H22 H 6.462 0.015 1 61 122 8 DG H2' H 2.667 0.015 2 62 122 8 DG H2'' H 2.751 0.015 2 63 122 8 DG H3' H 5.03 0.015 1 64 122 8 DG H4' H 4.434 0.015 1 65 122 8 DG H5' H 4.217 0.015 2 66 122 8 DG H8 H 7.981 0.015 1 67 123 9 DC H1' H 6.055 0.015 1 68 123 9 DC H2' H 2.063 0.015 2 69 123 9 DC H2'' H 2.536 0.015 2 70 123 9 DC H3' H 4.872 0.015 1 71 123 9 DC H41 H 5.861 0.015 1 72 123 9 DC H42 H 8.162 0.015 1 73 123 9 DC H5 H 5.217 0.015 1 74 123 9 DC H6 H 7.414 0.015 1 75 124 10 DC H2' H 1.811 0.015 2 76 124 10 DC H2'' H 2.069 0.015 2 77 124 10 DC H3' H 4.754 0.015 1 78 124 10 DC H41 H 6.634 0.015 1 79 124 10 DC H42 H 8.499 0.015 1 80 124 10 DC H5 H 5.684 0.015 1 81 124 10 DC H6 H 7.436 0.015 1 82 125 11 DA H1' H 5.693 0.015 1 83 125 11 DA H2 H 7.391 0.015 1 84 125 11 DA H8 H 8.223 0.015 1 85 126 12 DA H1' H 5.697 0.015 1 86 126 12 DA H2 H 7.145 0.015 1 87 126 12 DA H2' H 2.554 0.015 2 88 126 12 DA H2'' H 2.717 0.015 2 89 126 12 DA H3' H 5.01 0.015 1 90 126 12 DA H4' H 4.356 0.015 1 91 126 12 DA H5' H 4.179 0.015 2 92 126 12 DA H8 H 8.108 0.015 1 93 127 13 DA H1' H 5.825 0.015 1 94 127 13 DA H2 H 7.302 0.015 1 95 127 13 DA H2' H 2.494 0.015 2 96 127 13 DA H2'' H 2.714 0.015 2 97 127 13 DA H3' H 4.965 0.015 1 98 127 13 DA H4' H 4.354 0.015 1 99 127 13 DA H5' H 4.177 0.015 2 100 127 13 DA H8 H 7.959 0.015 1 101 128 14 DA H1' H 6.155 0.015 1 102 128 14 DA H2 H 7.739 0.015 1 103 128 14 DA H2' H 2.36 0.015 2 104 128 14 DA H2'' H 2.522 0.015 2 105 128 14 DA H3' H 4.66 0.015 1 106 128 14 DA H4' H 4.073 0.015 1 107 128 14 DA H8 H 8.028 0.015 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D_C12-filtered[F1,F2] NOESY' '3D HNCA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-TERMINAL RPON DOMAIN' _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 14 1 HIS HA H 4.873 0.03 1 2 14 1 HIS HB2 H 3.271 0.03 2 3 14 1 HIS HB3 H 3.349 0.03 2 4 14 1 HIS CA C 56.387 0.3 1 5 14 1 HIS CB C 31.013 0.3 1 6 15 2 MET H H 8.677 0.03 1 7 15 2 MET HA H 4.624 0.03 1 8 15 2 MET HB2 H 2.181 0.03 2 9 15 2 MET HB3 H 2.231 0.03 2 10 15 2 MET HG2 H 2.68 0.03 2 11 15 2 MET HG3 H 2.744 0.03 2 12 15 2 MET CA C 55.644 0.3 1 13 15 2 MET CB C 32.959 0.3 1 14 15 2 MET CG C 32.215 0.3 1 15 15 2 MET N N 122.255 0.3 1 16 16 3 LEU H H 8.44 0.03 1 17 16 3 LEU HA H 4.557 0.03 1 18 16 3 LEU HB2 H 1.641 0.03 2 19 16 3 LEU HB3 H 1.589 0.03 2 20 16 3 LEU HG H 1.536 0.03 1 21 16 3 LEU HD1 H 0.574 0.03 1 22 16 3 LEU HD2 H 0.637 0.03 1 23 16 3 LEU CA C 54.9 0.3 1 24 16 3 LEU CB C 43.422 0.3 1 25 16 3 LEU CG C 27.38 0.3 1 26 16 3 LEU CD1 C 25.812 0.3 1 27 16 3 LEU CD2 C 24.37 0.3 1 28 16 3 LEU N N 123.649 0.3 1 29 17 4 THR H H 8.223 0.03 1 30 17 4 THR HA H 4.511 0.03 1 31 17 4 THR HB H 4.637 0.03 1 32 17 4 THR HG2 H 1.427 0.03 1 33 17 4 THR CA C 61.222 0.3 1 34 17 4 THR CB C 70.52 0.3 1 35 17 4 THR CG2 C 23.661 0.3 1 36 17 4 THR N N 113.529 0.3 1 37 18 5 GLN H H 8.786 0.03 1 38 18 5 GLN HA H 4.063 0.03 1 39 18 5 GLN HB2 H 2.123 0.03 2 40 18 5 GLN HB3 H 2.256 0.03 2 41 18 5 GLN HG2 H 2.428 0.03 2 42 18 5 GLN HG3 H 2.56 0.03 2 43 18 5 GLN HE21 H 7.544 0.03 2 44 18 5 GLN HE22 H 7.178 0.03 2 45 18 5 GLN CB C 27.49 0.3 1 46 18 5 GLN CG C 34.446 0.3 1 47 18 5 GLN N N 121.593 0.3 1 48 19 6 GLY H H 8.687 0.03 1 49 19 6 GLY HA2 H 4.004 0.03 2 50 19 6 GLY HA3 H 3.873 0.03 2 51 19 6 GLY CA C 47.091 0.3 1 52 19 6 GLY N N 105.472 0.3 1 53 20 7 GLU H H 7.762 0.03 1 54 20 7 GLU HA H 4.085 0.03 1 55 20 7 GLU HB2 H 2.008 0.03 2 56 20 7 GLU HB3 H 2.189 0.03 2 57 20 7 GLU HG2 H 2.324 0.03 2 58 20 7 GLU HG3 H 2.358 0.03 2 59 20 7 GLU CA C 59.009 0.3 1 60 20 7 GLU CB C 30.727 0.3 1 61 20 7 GLU CG C 36.678 0.3 1 62 20 7 GLU N N 122.334 0.3 1 63 21 8 LEU H H 8.151 0.03 1 64 21 8 LEU HA H 3.875 0.03 1 65 21 8 LEU HB2 H 1.589 0.03 2 66 21 8 LEU HB3 H 1.458 0.03 2 67 21 8 LEU HG H 1.289 0.03 1 68 21 8 LEU HD1 H 0.404 0.03 1 69 21 8 LEU HD2 H 0.806 0.03 1 70 21 8 LEU CA C 57.875 0.3 1 71 21 8 LEU CB C 40.939 0.3 1 72 21 8 LEU CG C 27.752 0.3 1 73 21 8 LEU CD1 C 25.678 0.3 1 74 21 8 LEU CD2 C 25.149 0.3 1 75 21 8 LEU N N 120.879 0.3 1 76 22 9 MET H H 8.383 0.03 1 77 22 9 MET HA H 3.91 0.03 1 78 22 9 MET HB2 H 2.207 0.03 2 79 22 9 MET HB3 H 2.314 0.03 2 80 22 9 MET HG2 H 2.41 0.03 2 81 22 9 MET HG3 H 2.893 0.03 2 82 22 9 MET CA C 60.479 0.3 1 83 22 9 MET CB C 33.702 0.3 1 84 22 9 MET CG C 34.446 0.3 1 85 22 9 MET N N 116.745 0.3 1 86 23 10 LYS H H 7.516 0.03 1 87 23 10 LYS HA H 3.997 0.03 1 88 23 10 LYS HB3 H 1.988 0.03 2 89 23 10 LYS HG2 H 1.451 0.03 2 90 23 10 LYS HG3 H 1.647 0.03 2 91 23 10 LYS HD3 H 1.757 0.03 2 92 23 10 LYS HE3 H 3.049 0.03 2 93 23 10 LYS CA C 59.735 0.3 1 94 23 10 LYS CB C 32.543 0.3 1 95 23 10 LYS CG C 25.52 0.3 1 96 23 10 LYS CD C 30.355 0.3 1 97 23 10 LYS CE C 42.256 0.3 1 98 23 10 LYS N N 118.212 0.3 1 99 24 11 LEU H H 7.903 0.03 1 100 24 11 LEU HA H 4.168 0.03 1 101 24 11 LEU HB2 H 1.336 0.03 2 102 24 11 LEU HB3 H 1.898 0.03 2 103 24 11 LEU HG H 1.784 0.03 1 104 24 11 LEU HD1 H 0.897 0.03 1 105 24 11 LEU HD2 H 0.611 0.03 1 106 24 11 LEU CA C 57.875 0.3 1 107 24 11 LEU CB C 42.628 0.3 1 108 24 11 LEU CG C 27.752 0.3 1 109 24 11 LEU CD1 C 24.033 0.3 1 110 24 11 LEU CD2 C 26.636 0.3 1 111 24 11 LEU N N 119.643 0.3 1 112 25 12 ILE H H 8.335 0.03 1 113 25 12 ILE HA H 3.524 0.03 1 114 25 12 ILE HB H 1.836 0.03 1 115 25 12 ILE HG12 H 0.851 0.03 1 116 25 12 ILE HG13 H 1.998 0.03 1 117 25 12 ILE HG2 H 0.845 0.03 1 118 25 12 ILE HD1 H 0.963 0.03 1 119 25 12 ILE CA C 66.429 0.3 1 120 25 12 ILE CB C 38.165 0.3 1 121 25 12 ILE CG1 C 31.099 0.3 1 122 25 12 ILE CG2 C 16.595 0.3 1 123 25 12 ILE CD1 C 16.223 0.3 1 124 25 12 ILE N N 118.613 0.3 1 125 26 13 LYS H H 7.975 0.03 1 126 26 13 LYS HA H 3.835 0.03 1 127 26 13 LYS HB2 H 1.98 0.03 2 128 26 13 LYS HB3 H 2.11 0.03 2 129 26 13 LYS HG2 H 1.534 0.03 2 130 26 13 LYS HG3 H 1.647 0.03 2 131 26 13 LYS HD2 H 1.788 0.03 2 132 26 13 LYS HD3 H 1.84 0.03 2 133 26 13 LYS CA C 60.479 0.3 1 134 26 13 LYS CB C 32.776 0.3 1 135 26 13 LYS CG C 25.52 0.3 1 136 26 13 LYS CD C 30.355 0.3 1 137 26 13 LYS N N 118.39 0.3 1 138 27 14 GLU H H 7.975 0.03 1 139 27 14 GLU HA H 4.11 0.03 1 140 27 14 GLU HB3 H 2.223 0.03 2 141 27 14 GLU HG2 H 2.305 0.03 2 142 27 14 GLU HG3 H 2.492 0.03 2 143 27 14 GLU CB C 30.727 0.3 1 144 27 14 GLU CG C 36.678 0.3 1 145 27 14 GLU N N 118.393 0.3 1 146 28 15 ILE H H 8.378 0.03 1 147 28 15 ILE HA H 3.831 0.03 1 148 28 15 ILE HB H 1.985 0.03 1 149 28 15 ILE HG12 H 1.119 0.03 1 150 28 15 ILE HG13 H 2.006 0.03 1 151 28 15 ILE HG2 H 0.95 0.03 1 152 28 15 ILE HD1 H 0.79 0.03 1 153 28 15 ILE CA C 64.941 0.3 1 154 28 15 ILE CB C 38.747 0.3 1 155 28 15 ILE CG1 C 30.355 0.3 1 156 28 15 ILE CG2 C 19.198 0.3 1 157 28 15 ILE CD1 C 15.851 0.3 1 158 28 15 ILE N N 121.101 0.3 1 159 29 16 VAL H H 8.203 0.03 1 160 29 16 VAL HA H 3.705 0.03 1 161 29 16 VAL HB H 2.219 0.03 1 162 29 16 VAL HG1 H 1.119 0.03 1 163 29 16 VAL HG2 H 1.015 0.03 1 164 29 16 VAL CA C 43 0.3 1 165 29 16 VAL CB C 31.843 0.3 1 166 29 16 VAL CG1 C 23.327 0.3 1 167 29 16 VAL CG2 C 21.476 0.3 1 168 29 16 VAL N N 118.804 0.3 1 169 30 17 GLU H H 8.659 0.03 1 170 30 17 GLU HA H 4.165 0.03 1 171 30 17 GLU HB2 H 2.12 0.03 2 172 30 17 GLU HB3 H 2.269 0.03 2 173 30 17 GLU HG3 H 2.56 0.03 2 174 30 17 GLU CA C 59.106 0.3 1 175 30 17 GLU CB C 29.736 0.3 1 176 30 17 GLU CG C 37.05 0.3 1 177 30 17 GLU N N 118.836 0.3 1 178 31 18 ASN H H 7.413 0.03 1 179 31 18 ASN HA H 5.026 0.03 1 180 31 18 ASN HB2 H 2.891 0.03 2 181 31 18 ASN HB3 H 3.113 0.03 2 182 31 18 ASN HD21 H 7.93 0.03 2 183 31 18 ASN HD22 H 7.218 0.03 2 184 31 18 ASN CA C 53.785 0.3 1 185 31 18 ASN CB C 40.416 0.3 1 186 31 18 ASN N N 114.665 0.3 1 187 31 18 ASN ND2 N 115.563 0.3 1 188 32 19 GLU H H 7.327 0.03 1 189 32 19 GLU HA H 4.337 0.03 1 190 32 19 GLU HB2 H 1.938 0.03 2 191 32 19 GLU HB3 H 2.272 0.03 2 192 32 19 GLU HG2 H 1.483 0.03 2 193 32 19 GLU HG3 H 2.621 0.03 2 194 32 19 GLU CA C 54.901 0.3 1 195 32 19 GLU CB C 30.355 0.3 1 196 32 19 GLU CG C 33.702 0.3 1 197 32 19 GLU N N 121.126 0.3 1 198 33 20 ASP H H 7.879 0.03 1 199 33 20 ASP HA H 4.667 0.03 1 200 33 20 ASP HB2 H 2.579 0.03 2 201 33 20 ASP HB3 H 2.827 0.03 2 202 33 20 ASP CA C 52.669 0.3 1 203 33 20 ASP CB C 40.884 0.3 1 204 33 20 ASP N N 119.643 0.3 1 205 34 21 LYS H H 8.786 0.03 1 206 34 21 LYS HA H 3.87 0.03 1 207 34 21 LYS HB2 H 1.932 0.03 2 208 34 21 LYS HB3 H 2.155 0.03 2 209 34 21 LYS HG2 H 1.665 0.03 2 210 34 21 LYS HG3 H 1.725 0.03 2 211 34 21 LYS HD2 H 1.797 0.03 2 212 34 21 LYS HD3 H 1.836 0.03 2 213 34 21 LYS CA C 57.131 0.3 1 214 34 21 LYS CB C 32.012 0.3 1 215 34 21 LYS CG C 25.52 0.3 1 216 34 21 LYS CD C 28.868 0.3 1 217 34 21 LYS CE C 43 0.3 1 218 34 21 LYS N N 126.782 0.3 1 219 35 22 ARG H H 8.39 0.03 1 220 35 22 ARG HA H 4.444 0.03 1 221 35 22 ARG HB3 H 1.91 0.03 2 222 35 22 ARG HG3 H 1.767 0.03 2 223 35 22 ARG HD2 H 3.269 0.03 2 224 35 22 ARG HD3 H 3.337 0.03 2 225 35 22 ARG CA C 57.074 0.3 1 226 35 22 ARG CB C 30.355 0.3 1 227 35 22 ARG CG C 27.752 0.3 1 228 35 22 ARG CD C 43.372 0.3 1 229 35 22 ARG N N 116.745 0.3 1 230 36 23 LYS H H 7.656 0.03 1 231 36 23 LYS HA H 4.44 0.03 1 232 36 23 LYS HB2 H 1.509 0.03 2 233 36 23 LYS HB3 H 1.81 0.03 2 234 36 23 LYS HG2 H 1.353 0.03 2 235 36 23 LYS HG3 H 1.42 0.03 2 236 36 23 LYS HD3 H 1.75 0.03 2 237 36 23 LYS HE3 H 3.11 0.03 2 238 36 23 LYS CA C 54.157 0.3 1 239 36 23 LYS CB C 32.587 0.3 1 240 36 23 LYS CG C 24.777 0.3 1 241 36 23 LYS N N 118.155 0.3 1 242 37 24 PRO HA H 3.909 0.03 1 243 37 24 PRO HB2 H 1.637 0.03 2 244 37 24 PRO HB3 H 2.365 0.03 2 245 37 24 PRO HG2 H 1.729 0.03 2 246 37 24 PRO HG3 H 2.02 0.03 2 247 37 24 PRO HD2 H 3.427 0.03 2 248 37 24 PRO HD3 H 3.492 0.03 2 249 37 24 PRO CA C 62.71 0.3 1 250 37 24 PRO CB C 32.215 0.3 1 251 37 24 PRO CG C 51.554 0.3 1 252 37 24 PRO CD C 26.264 0.3 1 253 38 25 TYR H H 7.871 0.03 1 254 38 25 TYR HA H 5.012 0.03 1 255 38 25 TYR HB2 H 2.534 0.03 2 256 38 25 TYR HB3 H 3.392 0.03 2 257 38 25 TYR HD1 H 7.206 0.03 1 258 38 25 TYR HD2 H 7.206 0.03 1 259 38 25 TYR HE1 H 6.978 0.03 1 260 38 25 TYR HE2 H 6.978 0.03 1 261 38 25 TYR CA C 57.132 0.3 1 262 38 25 TYR CB C 39.653 0.3 1 263 38 25 TYR N N 119.196 0.3 1 264 39 26 SER H H 9.483 0.03 1 265 39 26 SER HA H 4.607 0.03 1 266 39 26 SER HB3 H 4.37 0.03 2 267 39 26 SER CA C 57.503 0.3 1 268 39 26 SER CB C 64.569 0.3 1 269 39 26 SER N N 120.525 0.3 1 270 40 27 ASP H H 9.646 0.03 1 271 40 27 ASP HA H 4.653 0.03 1 272 40 27 ASP HB2 H 2.557 0.03 2 273 40 27 ASP HB3 H 2.892 0.03 2 274 40 27 ASP CA C 58.247 0.3 1 275 40 27 ASP CB C 38.537 0.3 1 276 40 27 ASP N N 124.415 0.3 1 277 41 28 GLN H H 9.755 0.03 1 278 41 28 GLN HA H 3.923 0.03 1 279 41 28 GLN HB2 H 2.215 0.03 2 280 41 28 GLN HB3 H 2.355 0.03 2 281 41 28 GLN HG3 H 2.606 0.03 2 282 41 28 GLN HE21 H 7.862 0.03 2 283 41 28 GLN HE22 H 7.16 0.03 2 284 41 28 GLN CA C 58.247 0.3 1 285 41 28 GLN CB C 29.489 0.3 1 286 41 28 GLN CG C 34.446 0.3 1 287 41 28 GLN N N 122.056 0.3 1 288 42 29 GLU H H 8.004 0.03 1 289 42 29 GLU HA H 4.138 0.03 1 290 42 29 GLU HB2 H 2.106 0.03 2 291 42 29 GLU HB3 H 2.73 0.03 2 292 42 29 GLU HG2 H 2.452 0.03 2 293 42 29 GLU HG3 H 2.621 0.03 2 294 42 29 GLU CA C 59.759 0.3 1 295 42 29 GLU CB C 29.983 0.3 1 296 42 29 GLU CG C 38.165 0.3 1 297 42 29 GLU N N 120.956 0.3 1 298 43 30 ILE H H 8.637 0.03 1 299 43 30 ILE HA H 3.506 0.03 1 300 43 30 ILE HB H 2.27 0.03 1 301 43 30 ILE HG12 H 0.765 0.03 1 302 43 30 ILE HG13 H 2.18 0.03 1 303 43 30 ILE HG2 H 0.924 0.03 1 304 43 30 ILE HD1 H 0.949 0.03 1 305 43 30 ILE CA C 66.801 0.3 1 306 43 30 ILE CB C 37.421 0.3 1 307 43 30 ILE CG1 C 29.983 0.3 1 308 43 30 ILE CG2 C 18.454 0.3 1 309 43 30 ILE CD1 C 13.248 0.3 1 310 43 30 ILE N N 120.109 0.3 1 311 44 31 ALA H H 8.82 0.03 1 312 44 31 ALA HA H 3.964 0.03 1 313 44 31 ALA HB H 1.616 0.03 1 314 44 31 ALA CA C 55.644 0.3 1 315 44 31 ALA CB C 16.595 0.3 1 316 44 31 ALA N N 122.31 0.3 1 317 45 32 ASN H H 8.546 0.03 1 318 45 32 ASN HA H 4.6 0.03 1 319 45 32 ASN HB2 H 3.047 0.03 2 320 45 32 ASN HB3 H 3.219 0.03 2 321 45 32 ASN HD21 H 7.268 0.03 2 322 45 32 ASN HD22 H 7.14 0.03 2 323 45 32 ASN CA C 55.644 0.3 1 324 45 32 ASN CB C 37.421 0.3 1 325 45 32 ASN N N 119.273 0.3 1 326 46 33 ILE H H 8.238 0.03 1 327 46 33 ILE HA H 3.802 0.03 1 328 46 33 ILE HB H 1.928 0.03 1 329 46 33 ILE HG12 H 1.733 0.03 1 330 46 33 ILE HG13 H 0.948 0.03 1 331 46 33 ILE HG2 H 0.91 0.03 1 332 46 33 ILE HD1 H 0.244 0.03 1 333 46 33 ILE CA C 65.648 0.3 1 334 46 33 ILE CB C 38.553 0.3 1 335 46 33 ILE CG1 C 29.983 0.3 1 336 46 33 ILE CG2 C 17.71 0.3 1 337 46 33 ILE CD1 C 13.62 0.3 1 338 46 33 ILE N N 125.504 0.3 1 339 47 34 LEU H H 8.469 0.03 1 340 47 34 LEU HA H 4.076 0.03 1 341 47 34 LEU HB2 H 2.167 0.03 2 342 47 34 LEU HB3 H 1.53 0.03 2 343 47 34 LEU HG H 1.836 0.03 1 344 47 34 LEU HD1 H 0.779 0.03 1 345 47 34 LEU HD2 H 0.74 0.03 1 346 47 34 LEU CA C 58.332 0.3 1 347 47 34 LEU CB C 40.769 0.3 1 348 47 34 LEU CG C 27.38 0.3 1 349 47 34 LEU CD1 C 24.777 0.3 1 350 47 34 LEU CD2 C 27.008 0.3 1 351 47 34 LEU N N 120.083 0.3 1 352 48 35 LYS H H 8.348 0.03 1 353 48 35 LYS HA H 4.463 0.03 1 354 48 35 LYS HB3 H 2.224 0.03 2 355 48 35 LYS HG2 H 1.549 0.03 2 356 48 35 LYS HG3 H 1.654 0.03 2 357 48 35 LYS HD2 H 1.831 0.03 2 358 48 35 LYS HD3 H 1.881 0.03 2 359 48 35 LYS HE3 H 3.13 0.03 2 360 48 35 LYS CA C 59.363 0.3 1 361 48 35 LYS CB C 32.114 0.3 1 362 48 35 LYS CG C 25.149 0.3 1 363 48 35 LYS CD C 29.983 0.3 1 364 48 35 LYS N N 121.289 0.3 1 365 49 36 GLU H H 7.974 0.03 1 366 49 36 GLU HA H 4.173 0.03 1 367 49 36 GLU HB3 H 2.3 0.03 2 368 49 36 GLU HG2 H 2.435 0.03 2 369 49 36 GLU HG3 H 2.569 0.03 2 370 49 36 GLU CB C 29.611 0.3 1 371 49 36 GLU CG C 36.492 0.3 1 372 49 36 GLU N N 122.17 0.3 1 373 50 37 LYS H H 7.718 0.03 1 374 50 37 LYS HA H 4.318 0.03 1 375 50 37 LYS HB2 H 2.176 0.03 2 376 50 37 LYS HB3 H 2.275 0.03 2 377 50 37 LYS HG2 H 1.802 0.03 2 378 50 37 LYS HG3 H 1.7 0.03 2 379 50 37 LYS HE2 H 2.98 0.03 2 380 50 37 LYS HE3 H 3.121 0.03 2 381 50 37 LYS CA C 56.76 0.3 1 382 50 37 LYS CB C 33.606 0.3 1 383 50 37 LYS CG C 25.892 0.3 1 384 50 37 LYS CD C 30.355 0.3 1 385 50 37 LYS CE C 41.884 0.3 1 386 50 37 LYS N N 117.345 0.3 1 387 51 38 GLY H H 7.773 0.03 1 388 51 38 GLY HA2 H 4.058 0.03 2 389 51 38 GLY HA3 H 3.616 0.03 2 390 51 38 GLY CA C 44.86 0.3 1 391 51 38 GLY N N 105.406 0.3 1 392 52 39 PHE H H 8.218 0.03 1 393 52 39 PHE HA H 4.921 0.03 1 394 52 39 PHE HB2 H 2.665 0.03 2 395 52 39 PHE HB3 H 2.969 0.03 2 396 52 39 PHE HD1 H 7.161 0.03 1 397 52 39 PHE HD2 H 7.161 0.03 1 398 52 39 PHE HE1 H 7.28 0.03 1 399 52 39 PHE HE2 H 7.28 0.03 1 400 52 39 PHE CA C 4.917 0.3 1 401 52 39 PHE CB C 41.14 0.3 1 402 52 39 PHE N N 120.977 0.3 1 403 53 40 LYS H H 8.672 0.03 1 404 53 40 LYS HA H 4.443 0.03 1 405 53 40 LYS HB2 H 1.805 0.03 2 406 53 40 LYS HB3 H 1.972 0.03 2 407 53 40 LYS HG2 H 1.395 0.03 2 408 53 40 LYS HG3 H 1.482 0.03 2 409 53 40 LYS HD3 H 1.76 0.03 2 410 53 40 LYS HE3 H 3.104 0.03 2 411 53 40 LYS CA C 56.759 0.3 1 412 53 40 LYS CB C 32.587 0.3 1 413 53 40 LYS CG C 24.963 0.3 1 414 53 40 LYS CD C 53.041 0.3 1 415 53 40 LYS CE C 42.256 0.3 1 416 53 40 LYS N N 124.983 0.3 1 417 54 41 VAL H H 8.289 0.03 1 418 54 41 VAL HA H 4.425 0.03 1 419 54 41 VAL HB H 2.028 0.03 1 420 54 41 VAL HG1 H 0.946 0.03 1 421 54 41 VAL HG2 H 0.95 0.03 1 422 54 41 VAL CA C 60.479 0.3 1 423 54 41 VAL CB C 34.818 0.3 1 424 54 41 VAL CG1 C 21.801 0.3 1 425 54 41 VAL CG2 C 21.794 0.3 1 426 54 41 VAL N N 126.916 0.3 1 427 55 42 ALA H H 8.649 0.03 1 428 55 42 ALA HA H 4.668 0.03 1 429 55 42 ALA HB H 1.895 0.03 1 430 55 42 ALA CA C 51.926 0.3 1 431 55 42 ALA CB C 44.86 0.3 1 432 55 42 ALA N N 128.367 0.3 1 433 56 43 ARG H H 9.186 0.03 1 434 56 43 ARG HA H 3.765 0.03 1 435 56 43 ARG HB2 H 2.02 0.03 2 436 56 43 ARG HB3 H 2.294 0.03 2 437 56 43 ARG HG2 H 1.602 0.03 2 438 56 43 ARG HG3 H 2.1 0.03 2 439 56 43 ARG HD2 H 3.310 0.03 2 440 56 43 ARG HD3 H 3.691 0.03 2 441 56 43 ARG CA C 14.363 0.3 1 442 56 43 ARG CB C 28.124 0.3 1 443 56 43 ARG CG C 26.264 0.3 1 444 56 43 ARG CD C 41.512 0.3 1 445 56 43 ARG N N 124.017 0.3 1 446 57 44 ARG H H 9.088 0.03 1 447 57 44 ARG HA H 4.067 0.03 1 448 57 44 ARG HB2 H 1.496 0.03 2 449 57 44 ARG HB3 H 2.046 0.03 2 450 57 44 ARG HG2 H 2.673 0.03 2 451 57 44 ARG HG3 H 0.969 0.03 2 452 57 44 ARG HD2 H 2.556 0.03 2 453 57 44 ARG HD3 H 3.046 0.03 2 454 57 44 ARG CA C 56.76 0.3 1 455 57 44 ARG CB C 30.355 0.3 1 456 57 44 ARG CG C 25.149 0.3 1 457 57 44 ARG CD C 42.628 0.3 1 458 57 44 ARG N N 117.858 0.3 1 459 58 45 THR H H 7.292 0.03 1 460 58 45 THR HA H 3.962 0.03 1 461 58 45 THR HB H 4.551 0.03 1 462 58 45 THR HG2 H 1.274 0.03 1 463 58 45 THR CA C 64.941 0.3 1 464 58 45 THR CB C 66.801 0.3 1 465 58 45 THR CG2 C 24.386 0.3 1 466 58 45 THR N N 117.842 0.3 1 467 59 46 VAL H H 8.059 0.03 1 468 59 46 VAL HA H 3.433 0.03 1 469 59 46 VAL HB H 2.566 0.03 1 470 59 46 VAL HG1 H 1.108 0.03 1 471 59 46 VAL HG2 H 0.951 0.03 1 472 59 46 VAL CA C 67.918 0.3 1 473 59 46 VAL CB C 31.471 0.3 1 474 59 46 VAL CG1 C 22.173 0.3 1 475 59 46 VAL CG2 C 24.405 0.3 1 476 59 46 VAL N N 122.979 0.3 1 477 60 47 ALA H H 7.939 0.03 1 478 60 47 ALA HA H 4.185 0.03 1 479 60 47 ALA HB H 1.737 0.03 1 480 60 47 ALA CA C 55.973 0.3 1 481 60 47 ALA CB C 18.454 0.3 1 482 60 47 ALA N N 120.295 0.3 1 483 61 48 LYS H H 7.47 0.03 1 484 61 48 LYS HA H 4.328 0.03 1 485 61 48 LYS HB2 H 1.855 0.03 2 486 61 48 LYS HB3 H 2.216 0.03 2 487 61 48 LYS HG2 H 0.996 0.03 2 488 61 48 LYS HG3 H 1.541 0.03 2 489 61 48 LYS HD2 H 1.635 0.03 2 490 61 48 LYS HD3 H 1.873 0.03 2 491 61 48 LYS HE2 H 2.797 0.03 2 492 61 48 LYS HE3 H 2.984 0.03 2 493 61 48 LYS CA C 58.991 0.3 1 494 61 48 LYS CB C 32.587 0.3 1 495 61 48 LYS CG C 25.892 0.3 1 496 61 48 LYS CD C 30.727 0.3 1 497 61 48 LYS CE C 43 0.3 1 498 61 48 LYS N N 118.18 0.3 1 499 62 49 TYR H H 8.609 0.03 1 500 62 49 TYR HA H 4.417 0.03 1 501 62 49 TYR HB2 H 2.83 0.03 2 502 62 49 TYR HB3 H 3.052 0.03 2 503 62 49 TYR HD1 H 7.154 0.03 1 504 62 49 TYR HD2 H 7.154 0.03 1 505 62 49 TYR HE1 H 6.968 0.03 1 506 62 49 TYR HE2 H 6.968 0.03 1 507 62 49 TYR CA C 61.222 0.3 1 508 62 49 TYR CB C 38.165 0.3 1 509 62 49 TYR N N 120.425 0.3 1 510 63 50 ARG H H 9.391 0.03 1 511 63 50 ARG HA H 3.989 0.03 1 512 63 50 ARG HB2 H 1.966 0.03 2 513 63 50 ARG HB3 H 1.975 0.03 2 514 63 50 ARG HG2 H 1.538 0.03 2 515 63 50 ARG HG3 H 2.365 0.03 2 516 63 50 ARG HD2 H 2.904 0.03 2 517 63 50 ARG HD3 H 3.18 0.03 2 518 63 50 ARG CA C 61.594 0.3 1 519 63 50 ARG CB C 53.577 0.3 1 520 63 50 ARG CG C 29.983 0.3 1 521 63 50 ARG CD C 41.512 0.3 1 522 63 50 ARG N N 120.551 0.3 1 523 64 51 GLU H H 7.903 0.03 1 524 64 51 GLU HA H 4.279 0.03 1 525 64 51 GLU HB3 H 2.396 0.03 2 526 64 51 GLU HG2 H 2.484 0.03 2 527 64 51 GLU HG3 H 2.583 0.03 2 528 64 51 GLU CB C 28.868 0.3 1 529 64 51 GLU CG C 35.562 0.3 1 530 64 51 GLU N N 119.183 0.3 1 531 65 52 MET H H 8.136 0.03 1 532 65 52 MET HA H 4.168 0.03 1 533 65 52 MET HB2 H 2.306 0.03 2 534 65 52 MET HB3 H 2.383 0.03 2 535 65 52 MET HG2 H 2.659 0.03 2 536 65 52 MET HG3 H 2.818 0.03 2 537 65 52 MET CB C 33.702 0.3 1 538 65 52 MET CG C 55.272 0.3 1 539 65 52 MET N N 120.857 0.3 1 540 66 53 LEU H H 7.894 0.03 1 541 66 53 LEU HA H 4.332 0.03 1 542 66 53 LEU HB2 H 1.706 0.03 2 543 66 53 LEU HB3 H 2.188 0.03 2 544 66 53 LEU HG H 1.993 0.03 1 545 66 53 LEU HD1 H 1.085 0.03 1 546 66 53 LEU HD2 H 1.065 0.03 1 547 66 53 LEU CA C 55.272 0.3 1 548 66 53 LEU CB C 44.86 0.3 1 549 66 53 LEU CG C 27.752 0.3 1 550 66 53 LEU CD1 C 24.033 0.3 1 551 66 53 LEU CD2 C 26.636 0.3 1 552 66 53 LEU N N 118.328 0.3 1 553 67 54 GLY H H 8.156 0.03 1 554 67 54 GLY HA2 H 4.136 0.03 2 555 67 54 GLY HA3 H 3.97 0.03 2 556 67 54 GLY CA C 46.347 0.3 1 557 67 54 GLY N N 109.803 0.3 1 558 68 55 ILE H H 7.805 0.03 1 559 68 55 ILE HA H 4.549 0.03 1 560 68 55 ILE HB H 1.725 0.03 1 561 68 55 ILE HG12 H 1.158 0.03 1 562 68 55 ILE HG13 H 1.686 0.03 1 563 68 55 ILE HG2 H 1.239 0.03 1 564 68 55 ILE HD1 H 0.946 0.03 1 565 68 55 ILE CA C 35.19 0.3 1 566 68 55 ILE CB C 40.397 0.3 1 567 68 55 ILE CG1 C 28.124 0.3 1 568 68 55 ILE CG2 C 17.764 0.3 1 569 68 55 ILE CD1 C 14.735 0.3 1 570 68 55 ILE N N 122.668 0.3 1 571 69 56 PRO HA H 4.701 0.03 1 572 69 56 PRO HB2 H 1.989 0.03 2 573 69 56 PRO HB3 H 2.521 0.03 2 574 69 56 PRO HG3 H 2.089 0.03 2 575 69 56 PRO HD2 H 3.583 0.03 2 576 69 56 PRO HD3 H 4.238 0.03 2 577 69 56 PRO CA C 62.216 0.3 1 578 69 56 PRO CB C 32.959 0.3 1 579 69 56 PRO CG C 27.752 0.3 1 580 69 56 PRO CD C 51.554 0.3 1 581 70 57 SER H H 8.62 0.03 1 582 70 57 SER HA H 4.055 0.03 1 583 70 57 SER HB2 H 4.12 0.03 2 584 70 57 SER HB3 H 4.681 0.03 2 585 70 57 SER CA C 58.991 0.3 1 586 70 57 SER CB C 63.454 0.3 1 587 70 57 SER N N 115.961 0.3 1 588 71 58 SER H H 8.474 0.03 1 589 71 58 SER HA H 3.614 0.03 1 590 71 58 SER HB3 H 4.129 0.03 2 591 71 58 SER CA C 63.082 0.3 1 592 71 58 SER CB C 61.966 0.3 1 593 71 58 SER N N 117.399 0.3 1 594 72 59 ARG H H 7.687 0.03 1 595 72 59 ARG HA H 4.149 0.03 1 596 72 59 ARG HB2 H 1.837 0.03 2 597 72 59 ARG HB3 H 1.969 0.03 2 598 72 59 ARG HG2 H 1.711 0.03 2 599 72 59 ARG HD3 H 3.31 0.03 2 600 72 59 ARG CA C 58.62 0.3 1 601 72 59 ARG CB C 31.099 0.3 1 602 72 59 ARG CG C 28.496 0.3 1 603 72 59 ARG CD C 44.116 0.3 1 604 72 59 ARG N N 119.423 0.3 1 605 73 60 GLU H H 7.31 0.03 1 606 73 60 GLU HA H 4.454 0.03 1 607 73 60 GLU HB2 H 2.092 0.03 2 608 73 60 GLU HB3 H 2.247 0.03 2 609 73 60 GLU HG3 H 2.306 0.03 2 610 73 60 GLU CB C 31.471 0.3 1 611 73 60 GLU CG C 37.05 0.3 1 612 73 60 GLU N N 116.339 0.3 1 613 74 61 ARG H H 7.658 0.03 1 614 74 61 ARG HA H 4.443 0.03 1 615 74 61 ARG HB2 H 1.667 0.03 2 616 74 61 ARG HB3 H 1.771 0.03 2 617 74 61 ARG HG3 H 1.323 0.03 2 618 74 61 ARG HD2 H 2.987 0.03 2 619 74 61 ARG HD3 H 3.358 0.03 2 620 74 61 ARG CA C 56.76 0.3 1 621 74 61 ARG CB C 31.443 0.3 1 622 74 61 ARG CD C 42.628 0.3 1 623 74 61 ARG N N 116.919 0.3 1 624 75 62 ARG H H 6.74 0.03 1 625 75 62 ARG HA H 4.49 0.03 1 626 75 62 ARG HB3 H 1.786 0.03 2 627 75 62 ARG HG2 H 1.68 0.03 2 628 75 62 ARG HG3 H 1.784 0.03 2 629 75 62 ARG HD3 H 3.3 0.03 2 630 75 62 ARG CA C 56.388 0.3 1 631 75 62 ARG CB C 31.471 0.3 1 632 75 62 ARG CG C 27.38 0.3 1 633 75 62 ARG CD C 44.116 0.3 1 634 75 62 ARG N N 118.464 0.3 1 635 76 63 ILE H H 7.747 0.03 1 636 76 63 ILE HA H 4.208 0.03 1 637 76 63 ILE HB H 1.865 0.03 1 638 76 63 ILE HG12 H 1.034 0.03 1 639 76 63 ILE HG13 H 1.426 0.03 1 640 76 63 ILE HG2 H 0.958 0.03 1 641 76 63 ILE HD1 H 0.91 0.03 1 642 76 63 ILE CA C 62.71 0.3 1 643 76 63 ILE CB C 39.653 0.3 1 644 76 63 ILE CG1 C 27.38 0.3 1 645 76 63 ILE CG2 C 18.454 0.3 1 646 76 63 ILE CD1 C 14.363 0.3 1 647 76 63 ILE N N 129.466 0.3 1 stop_ save_