data_17845 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17845 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of oxidized yeast iso-1 cytochrome c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-09 _Entry.Accession_date 2011-08-09 _Entry.Last_release_date 2012-03-14 _Entry.Original_release_date 2012-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alexander Volkov . N. . 17845 2 Karen 'Van de Water' . . . 17845 3 Sophie Vanwetswinkel . . . 17845 4 Nico 'van Nuland' . 'A. J.' . 17845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 310 17845 '15N chemical shifts' 221 17845 '1H chemical shifts' 239 17845 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-03-14 2011-08-09 original author . 17845 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17846 yCc 17845 BMRB 17847 hCc 17845 BMRB 17848 hCc 17845 BMRB 346 'proton assignements' 17845 BMRB 923 'proton assignements' 17845 PDB 1YIC 'NMR structure' 17845 PDB 2YCC 'X-ray structure' 17845 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17845 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22318343 _Citation.Full_citation . _Citation.Title 'Redox-dependent conformational changes in eukaryotic cytochromes revealed by paramagnetic NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 245 _Citation.Page_last 256 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Volkov . N. . 17845 1 2 Sophie Vanwetswinkel . . . 17845 1 3 Karen 'Van de Water' . . . 17845 1 4 Nico 'van Nuland' . 'A. J.' . 17845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17845 _Assembly.ID 1 _Assembly.Name yCc _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 yCc 1 $yCc A . yes native no no . . . 17845 1 2 HEC 2 $HEC B . no native no no . . . 17845 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 yCc 1 CYS 19 19 SG . 2 HEC 2 HEC 1 1 HEC HEC yCc 14 CYS SG . HEC 1 HEC HEC 17845 1 2 coordination single . 1 yCc 1 CYS 22 22 SG . 2 HEC 2 HEC 1 1 HEC HEC yCc 17 CYS SG . HEC 1 HEC HEC 17845 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . 1 1 1 CYS 19 19 HG 1 14 CYS HG 17845 1 . 2 1 1 CYS 22 22 HG 1 17 CYS HG 17845 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 346 . . 'solution NMR' . . 'proton assignments' 17845 1 yes BMRB 923 . . 'solution NMR' . . 'proton assignments' 17845 1 yes PDB 2YCC . . X-ray . . 'X-ray structure' 17845 1 yes PDB 2YIC . . 'solution NMR' . . 'NMR structure' 17845 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 17845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_yCc _Entity.Sf_category entity _Entity.Sf_framecode yCc _Entity.Entry_ID 17845 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name yCc _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNPKKYI PGTKMAFGGLKKEKDRNDLI TYLKKATE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'T-5A, C102T' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 131 . "cytochrome c" . . . . . 99.07 108 99.07 99.07 1.00e-71 . . . . 17845 1 2 no BMRB 15301 . Cytc . . . . . 99.07 108 99.07 99.07 1.95e-71 . . . . 17845 1 3 no BMRB 1719 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17845 1 4 no BMRB 1720 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17845 1 5 no BMRB 17846 . yCc . . . . . 100.00 108 100.00 100.00 3.51e-73 . . . . 17845 1 6 no BMRB 17903 . Iso-1-cytochrome . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17845 1 7 no BMRB 17904 . Iso-1-cytochrome . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17845 1 8 no BMRB 190 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17845 1 9 no BMRB 19638 . entity_1 . . . . . 99.07 108 98.13 99.07 5.15e-71 . . . . 17845 1 10 no BMRB 345 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17845 1 11 no BMRB 346 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17845 1 12 no PDB 1CHH . "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" . . . . . 99.07 108 98.13 99.07 3.22e-71 . . . . 17845 1 13 no PDB 1CHI . "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" . . . . . 99.07 108 97.20 98.13 1.93e-70 . . . . 17845 1 14 no PDB 1CHJ . "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" . . . . . 99.07 108 98.13 98.13 6.69e-71 . . . . 17845 1 15 no PDB 1CRG . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 99.07 108 98.13 98.13 1.58e-70 . . . . 17845 1 16 no PDB 1CRH . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 99.07 108 97.20 97.20 1.50e-69 . . . . 17845 1 17 no PDB 1CRI . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 99.07 108 97.20 98.13 4.87e-70 . . . . 17845 1 18 no PDB 1CRJ . "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" . . . . . 99.07 108 97.20 98.13 4.87e-70 . . . . 17845 1 19 no PDB 1CSU . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 99.07 108 98.13 98.13 8.78e-71 . . . . 17845 1 20 no PDB 1CSV . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 99.07 108 98.13 98.13 4.32e-71 . . . . 17845 1 21 no PDB 1CSW . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 99.07 108 98.13 99.07 1.83e-71 . . . . 17845 1 22 no PDB 1CSX . "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" . . . . . 99.07 108 98.13 98.13 7.62e-71 . . . . 17845 1 23 no PDB 1CTY . "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" . . . . . 99.07 108 98.13 99.07 2.95e-71 . . . . 17845 1 24 no PDB 1CTZ . "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" . . . . . 99.07 108 98.13 99.07 2.95e-71 . . . . 17845 1 25 no PDB 1IRV . "Cytochrome C Isozyme 1, Reduced, Mutant With Ile 75 Replaced By Met And Cys 102 Replaced By Thr" . . . . . 99.07 108 98.13 99.07 2.76e-71 . . . . 17845 1 26 no PDB 1IRW . "Cytochrome C Isozyme 1, Reduced, Mutant With Asn 52 Replaced By Ala And Cys 102 Replaced By Thr" . . . . . 99.07 108 98.13 98.13 1.06e-70 . . . . 17845 1 27 no PDB 1KYO . "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" . . . . . 99.07 108 98.13 98.13 8.60e-71 . . . . 17845 1 28 no PDB 1LMS . "Structural Model For An Alkaline Form Of Ferricytochrome C" . . . . . 99.07 108 98.13 98.13 4.23e-71 . . . . 17845 1 29 no PDB 1NMI . "Solution Structure Of The Imidazole Complex Of Iso-1 Cytochrome C" . . . . . 99.07 108 100.00 100.00 1.81e-72 . . . . 17845 1 30 no PDB 1S6V . "Structure Of A Cytochrome C Peroxidase-Cytochrome C Site Specific Cross-Link" . . . . . 100.00 108 99.07 99.07 3.48e-72 . . . . 17845 1 31 no PDB 1U74 . "Electron Transfer Complex Between Cytochrome C And Cytochrome C Peroxidase" . . . . . 99.07 108 99.07 100.00 3.92e-72 . . . . 17845 1 32 no PDB 1YCC . "High-Resolution Refinement Of Yeast Iso-1-Cytochrome C And Comparisons With Other Eukaryotic Cytochromes C" . . . . . 99.07 108 98.13 98.13 8.60e-71 . . . . 17845 1 33 no PDB 1YFC . "Solution Nmr Structure Of A Yeast Iso-1-Ferrocytochrome C" . . . . . 99.07 108 98.13 99.07 2.98e-71 . . . . 17845 1 34 no PDB 1YIC . "The Oxidized Saccharomyces Cerevisiae Iso-1-Cytochrome C, Nmr, 20 Structures" . . . . . 99.07 108 98.13 99.07 2.45e-71 . . . . 17845 1 35 no PDB 2B0Z . "Crystal Structure Of The Protein-Protein Complex Between F82i Cytochrome C And Cytochrome C Peroxidase" . . . . . 99.07 108 98.13 98.13 1.09e-70 . . . . 17845 1 36 no PDB 2B10 . "Crystal Structure Of The Protein-Protein Complex Between F82s Cytochrome C And Cytochrome C Peroxidase" . . . . . 99.07 108 98.13 98.13 2.35e-70 . . . . 17845 1 37 no PDB 2B11 . "Crystal Structure Of The Protein-Protein Complex Between F82w Cytochrome C And Cytochrome C Peroxidase" . . . . . 99.07 108 98.13 99.07 1.25e-70 . . . . 17845 1 38 no PDB 2B12 . "Crystal Structure Of The Protein-Protein Complex Between F82y Cytochrome C And Cytochrome C Peroxidase" . . . . . 99.07 108 98.13 99.07 6.76e-71 . . . . 17845 1 39 no PDB 2BCN . "Solvent Isotope Effects On Interfacial Protein Electron Transfer Between Cytochrome C And Cytochrome C Peroxidase" . . . . . 99.07 108 99.07 100.00 3.92e-72 . . . . 17845 1 40 no PDB 2GB8 . "Solution Structure Of The Complex Between Yeast Iso-1- Cytochrome C And Yeast Cytochrome C Peroxidase" . . . . . 99.07 108 99.07 99.07 2.15e-71 . . . . 17845 1 41 no PDB 2HV4 . "Nmr Solution Structure Refinement Of Yeast Iso-1- Ferrocytochrome C" . . . . . 99.07 108 100.00 100.00 1.81e-72 . . . . 17845 1 42 no PDB 2JQR . "Solution Model Of Crosslinked Complex Of Cytochrome C And Adrenodoxin" . . . . . 99.07 108 99.07 99.07 1.95e-71 . . . . 17845 1 43 no PDB 2JTI . "Solution Structure Of The Yeast Iso-1-Cytochrome C (T12a) : Yeast Cytochrome C Peroxidase Complex" . . . . . 99.07 108 98.13 98.13 1.00e-70 . . . . 17845 1 44 no PDB 2LIR . "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Oxidized States" . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17845 1 45 no PDB 2LIT . "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Reduced States" . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17845 1 46 no PDB 2MHM . "Solution Structure Of Cytochrome C Y67h" . . . . . 99.07 108 98.13 99.07 5.15e-71 . . . . 17845 1 47 no PDB 2N18 . "Dominant Form Of The Low-affinity Complex Of Yeast Cytochrome C And Cytochrome C Peroxidase" . . . . . 100.00 108 99.07 99.07 3.48e-72 . . . . 17845 1 48 no PDB 2ORL . "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" . . . . . 99.07 108 100.00 100.00 1.81e-72 . . . . 17845 1 49 no PDB 2PCC . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 99.07 108 99.07 99.07 2.15e-71 . . . . 17845 1 50 no PDB 2YCC . "Oxidation State-Dependent Conformational Changes In Cytochrome C" . . . . . 99.07 108 99.07 99.07 1.00e-71 . . . . 17845 1 51 no PDB 3CX5 . "Structure Of Complex Iii With Bound Cytochrome C In Reduced State And Definition Of A Minimal Core Interface For Electron Trans" . . . . . 99.07 108 98.13 98.13 8.60e-71 . . . . 17845 1 52 no PDB 3TYI . "Crystal Structure Of Cytochrome C - P-Sulfonatocalix[4]arene Complexes" . . . . . 99.07 108 100.00 100.00 1.81e-72 . . . . 17845 1 53 no PDB 4MU8 . "Crystal Structure Of An Oxidized Form Of Yeast Iso-1-cytochrome C At Ph 8.8" . . . . . 99.07 108 98.13 99.07 2.37e-71 . . . . 17845 1 54 no PDB 4N0K . "Atomic Resolution Crystal Structure Of A Cytochrome C-calixarene Complex" . . . . . 99.07 108 99.07 99.07 1.73e-71 . . . . 17845 1 55 no PDB 4P4Q . "Complex Of Yeast Cytochrome C Peroxidase (w191f) With Iso-1 Cytochrome C" . . . . . 95.37 103 99.03 99.03 1.96e-68 . . . . 17845 1 56 no PDB 4YE1 . "A Cytochrome C Plus Calixarene Structure - Alternative Ligand Binding Mode" . . . . . 99.07 108 98.13 98.13 1.50e-70 . . . . 17845 1 57 no DBJ GAA24396 . "K7_Cyc1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 58 no EMBL CAA24605 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 59 no EMBL CAA89576 . "CYC1 [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 60 no EMBL CAY80764 . "Cyc1p [Saccharomyces cerevisiae EC1118]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 61 no GB AAA62856 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 62 no GB AAA88751 . "ORF; putative, partial [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 63 no GB AAB59344 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 64 no GB AHY79034 . "Cyc1p [Saccharomyces cerevisiae YJM993]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 65 no GB AJP39735 . "Cyc1p [Saccharomyces cerevisiae YJM1078]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 66 no PRF 1409323A . "CYC1 locus" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 67 no REF NP_012582 . "cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 68 no SP P00044 . "RecName: Full=Cytochrome c iso-1" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 69 no TPG DAA08835 . "TPA: cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17845 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transfer' 17845 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -5 ALA . 17845 1 2 -4 GLU . 17845 1 3 -3 PHE . 17845 1 4 -2 LYS . 17845 1 5 -1 ALA . 17845 1 6 1 GLY . 17845 1 7 2 SER . 17845 1 8 3 ALA . 17845 1 9 4 LYS . 17845 1 10 5 LYS . 17845 1 11 6 GLY . 17845 1 12 7 ALA . 17845 1 13 8 THR . 17845 1 14 9 LEU . 17845 1 15 10 PHE . 17845 1 16 11 LYS . 17845 1 17 12 THR . 17845 1 18 13 ARG . 17845 1 19 14 CYS . 17845 1 20 15 LEU . 17845 1 21 16 GLN . 17845 1 22 17 CYS . 17845 1 23 18 HIS . 17845 1 24 19 THR . 17845 1 25 20 VAL . 17845 1 26 21 GLU . 17845 1 27 22 LYS . 17845 1 28 23 GLY . 17845 1 29 24 GLY . 17845 1 30 25 PRO . 17845 1 31 26 HIS . 17845 1 32 27 LYS . 17845 1 33 28 VAL . 17845 1 34 29 GLY . 17845 1 35 30 PRO . 17845 1 36 31 ASN . 17845 1 37 32 LEU . 17845 1 38 33 HIS . 17845 1 39 34 GLY . 17845 1 40 35 ILE . 17845 1 41 36 PHE . 17845 1 42 37 GLY . 17845 1 43 38 ARG . 17845 1 44 39 HIS . 17845 1 45 40 SER . 17845 1 46 41 GLY . 17845 1 47 42 GLN . 17845 1 48 43 ALA . 17845 1 49 44 GLU . 17845 1 50 45 GLY . 17845 1 51 46 TYR . 17845 1 52 47 SER . 17845 1 53 48 TYR . 17845 1 54 49 THR . 17845 1 55 50 ASP . 17845 1 56 51 ALA . 17845 1 57 52 ASN . 17845 1 58 53 ILE . 17845 1 59 54 LYS . 17845 1 60 55 LYS . 17845 1 61 56 ASN . 17845 1 62 57 VAL . 17845 1 63 58 LEU . 17845 1 64 59 TRP . 17845 1 65 60 ASP . 17845 1 66 61 GLU . 17845 1 67 62 ASN . 17845 1 68 63 ASN . 17845 1 69 64 MET . 17845 1 70 65 SER . 17845 1 71 66 GLU . 17845 1 72 67 TYR . 17845 1 73 68 LEU . 17845 1 74 69 THR . 17845 1 75 70 ASN . 17845 1 76 71 PRO . 17845 1 77 72 LYS . 17845 1 78 73 LYS . 17845 1 79 74 TYR . 17845 1 80 75 ILE . 17845 1 81 76 PRO . 17845 1 82 77 GLY . 17845 1 83 78 THR . 17845 1 84 79 LYS . 17845 1 85 80 MET . 17845 1 86 81 ALA . 17845 1 87 82 PHE . 17845 1 88 83 GLY . 17845 1 89 84 GLY . 17845 1 90 85 LEU . 17845 1 91 86 LYS . 17845 1 92 87 LYS . 17845 1 93 88 GLU . 17845 1 94 89 LYS . 17845 1 95 90 ASP . 17845 1 96 91 ARG . 17845 1 97 92 ASN . 17845 1 98 93 ASP . 17845 1 99 94 LEU . 17845 1 100 95 ILE . 17845 1 101 96 THR . 17845 1 102 97 TYR . 17845 1 103 98 LEU . 17845 1 104 99 LYS . 17845 1 105 100 LYS . 17845 1 106 101 ALA . 17845 1 107 102 THR . 17845 1 108 103 GLU . 17845 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 17845 1 . GLU 2 2 17845 1 . PHE 3 3 17845 1 . LYS 4 4 17845 1 . ALA 5 5 17845 1 . GLY 6 6 17845 1 . SER 7 7 17845 1 . ALA 8 8 17845 1 . LYS 9 9 17845 1 . LYS 10 10 17845 1 . GLY 11 11 17845 1 . ALA 12 12 17845 1 . THR 13 13 17845 1 . LEU 14 14 17845 1 . PHE 15 15 17845 1 . LYS 16 16 17845 1 . THR 17 17 17845 1 . ARG 18 18 17845 1 . CYS 19 19 17845 1 . LEU 20 20 17845 1 . GLN 21 21 17845 1 . CYS 22 22 17845 1 . HIS 23 23 17845 1 . THR 24 24 17845 1 . VAL 25 25 17845 1 . GLU 26 26 17845 1 . LYS 27 27 17845 1 . GLY 28 28 17845 1 . GLY 29 29 17845 1 . PRO 30 30 17845 1 . HIS 31 31 17845 1 . LYS 32 32 17845 1 . VAL 33 33 17845 1 . GLY 34 34 17845 1 . PRO 35 35 17845 1 . ASN 36 36 17845 1 . LEU 37 37 17845 1 . HIS 38 38 17845 1 . GLY 39 39 17845 1 . ILE 40 40 17845 1 . PHE 41 41 17845 1 . GLY 42 42 17845 1 . ARG 43 43 17845 1 . HIS 44 44 17845 1 . SER 45 45 17845 1 . GLY 46 46 17845 1 . GLN 47 47 17845 1 . ALA 48 48 17845 1 . GLU 49 49 17845 1 . GLY 50 50 17845 1 . TYR 51 51 17845 1 . SER 52 52 17845 1 . TYR 53 53 17845 1 . THR 54 54 17845 1 . ASP 55 55 17845 1 . ALA 56 56 17845 1 . ASN 57 57 17845 1 . ILE 58 58 17845 1 . LYS 59 59 17845 1 . LYS 60 60 17845 1 . ASN 61 61 17845 1 . VAL 62 62 17845 1 . LEU 63 63 17845 1 . TRP 64 64 17845 1 . ASP 65 65 17845 1 . GLU 66 66 17845 1 . ASN 67 67 17845 1 . ASN 68 68 17845 1 . MET 69 69 17845 1 . SER 70 70 17845 1 . GLU 71 71 17845 1 . TYR 72 72 17845 1 . LEU 73 73 17845 1 . THR 74 74 17845 1 . ASN 75 75 17845 1 . PRO 76 76 17845 1 . LYS 77 77 17845 1 . LYS 78 78 17845 1 . TYR 79 79 17845 1 . ILE 80 80 17845 1 . PRO 81 81 17845 1 . GLY 82 82 17845 1 . THR 83 83 17845 1 . LYS 84 84 17845 1 . MET 85 85 17845 1 . ALA 86 86 17845 1 . PHE 87 87 17845 1 . GLY 88 88 17845 1 . GLY 89 89 17845 1 . LEU 90 90 17845 1 . LYS 91 91 17845 1 . LYS 92 92 17845 1 . GLU 93 93 17845 1 . LYS 94 94 17845 1 . ASP 95 95 17845 1 . ARG 96 96 17845 1 . ASN 97 97 17845 1 . ASP 98 98 17845 1 . LEU 99 99 17845 1 . ILE 100 100 17845 1 . THR 101 101 17845 1 . TYR 102 102 17845 1 . LEU 103 103 17845 1 . LYS 104 104 17845 1 . LYS 105 105 17845 1 . ALA 106 106 17845 1 . THR 107 107 17845 1 . GLU 108 108 17845 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 17845 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 17845 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17845 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $yCc . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . CYC1 . . . . 17845 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17845 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $yCc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pUCcc . . . . . . 17845 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 17845 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 10 10:52:32 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 17845 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17845 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 17845 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 17845 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 17845 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 17845 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 17845 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 17845 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 17845 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 17845 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 17845 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 17845 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 17845 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 17845 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 17845 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 17845 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 17845 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 17845 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 17845 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 17845 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 17845 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 17845 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 17845 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 17845 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 17845 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 17845 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 17845 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 17845 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 17845 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 17845 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 17845 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 17845 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 17845 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 17845 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 17845 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 17845 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 17845 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 17845 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 17845 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 17845 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 17845 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 17845 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 17845 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 17845 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 17845 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 17845 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 17845 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 17845 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 17845 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 17845 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 17845 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 17845 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 17845 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 17845 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 17845 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 17845 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 17845 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 17845 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 17845 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 17845 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 17845 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 17845 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 17845 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 17845 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 17845 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 17845 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 17845 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 17845 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 17845 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 17845 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 17845 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 17845 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 17845 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 17845 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 17845 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 17845 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 17845 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 17845 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 17845 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 17845 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 17845 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 17845 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 17845 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 17845 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 17845 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 17845 HEC 2 . SING FE NB no N 2 . 17845 HEC 3 . SING FE NC no N 3 . 17845 HEC 4 . SING FE ND no N 4 . 17845 HEC 5 . DOUB CHA C1A no N 5 . 17845 HEC 6 . SING CHA C4D no N 6 . 17845 HEC 7 . SING CHA HHA no N 7 . 17845 HEC 8 . DOUB CHB C4A no N 8 . 17845 HEC 9 . SING CHB C1B no N 9 . 17845 HEC 10 . SING CHB HHB no N 10 . 17845 HEC 11 . DOUB CHC C4B no N 11 . 17845 HEC 12 . SING CHC C1C no N 12 . 17845 HEC 13 . SING CHC HHC no N 13 . 17845 HEC 14 . DOUB CHD C4C no N 14 . 17845 HEC 15 . SING CHD C1D no N 15 . 17845 HEC 16 . SING CHD HHD no N 16 . 17845 HEC 17 . SING NA C1A yes N 17 . 17845 HEC 18 . SING NA C4A yes N 18 . 17845 HEC 19 . SING C1A C2A yes N 19 . 17845 HEC 20 . DOUB C2A C3A yes N 20 . 17845 HEC 21 . SING C2A CAA no N 21 . 17845 HEC 22 . SING C3A C4A yes N 22 . 17845 HEC 23 . SING C3A CMA no N 23 . 17845 HEC 24 . SING CMA HMA1 no N 24 . 17845 HEC 25 . SING CMA HMA2 no N 25 . 17845 HEC 26 . SING CMA HMA3 no N 26 . 17845 HEC 27 . SING CAA CBA no N 27 . 17845 HEC 28 . SING CAA HAA1 no N 28 . 17845 HEC 29 . SING CAA HAA2 no N 29 . 17845 HEC 30 . SING CBA CGA no N 30 . 17845 HEC 31 . SING CBA HBA1 no N 31 . 17845 HEC 32 . SING CBA HBA2 no N 32 . 17845 HEC 33 . DOUB CGA O1A no N 33 . 17845 HEC 34 . SING CGA O2A no N 34 . 17845 HEC 35 . SING O2A H2A no N 35 . 17845 HEC 36 . SING NB C1B yes N 36 . 17845 HEC 37 . SING NB C4B yes N 37 . 17845 HEC 38 . DOUB C1B C2B yes N 38 . 17845 HEC 39 . SING C2B C3B yes N 39 . 17845 HEC 40 . SING C2B CMB no N 40 . 17845 HEC 41 . SING C3B C4B yes N 41 . 17845 HEC 42 . DOUB C3B CAB no E 42 . 17845 HEC 43 . SING CMB HMB1 no N 43 . 17845 HEC 44 . SING CMB HMB2 no N 44 . 17845 HEC 45 . SING CMB HMB3 no N 45 . 17845 HEC 46 . SING CAB CBB no N 46 . 17845 HEC 47 . SING CAB HAB no N 47 . 17845 HEC 48 . SING CBB HBB1 no N 48 . 17845 HEC 49 . SING CBB HBB2 no N 49 . 17845 HEC 50 . SING CBB HBB3 no N 50 . 17845 HEC 51 . SING NC C1C yes N 51 . 17845 HEC 52 . SING NC C4C yes N 52 . 17845 HEC 53 . DOUB C1C C2C yes N 53 . 17845 HEC 54 . SING C2C C3C yes N 54 . 17845 HEC 55 . SING C2C CMC no N 55 . 17845 HEC 56 . SING C3C C4C yes N 56 . 17845 HEC 57 . DOUB C3C CAC no E 57 . 17845 HEC 58 . SING CMC HMC1 no N 58 . 17845 HEC 59 . SING CMC HMC2 no N 59 . 17845 HEC 60 . SING CMC HMC3 no N 60 . 17845 HEC 61 . SING CAC CBC no N 61 . 17845 HEC 62 . SING CAC HAC no N 62 . 17845 HEC 63 . SING CBC HBC1 no N 63 . 17845 HEC 64 . SING CBC HBC2 no N 64 . 17845 HEC 65 . SING CBC HBC3 no N 65 . 17845 HEC 66 . SING ND C1D yes N 66 . 17845 HEC 67 . SING ND C4D yes N 67 . 17845 HEC 68 . DOUB C1D C2D yes N 68 . 17845 HEC 69 . SING C2D C3D yes N 69 . 17845 HEC 70 . SING C2D CMD no N 70 . 17845 HEC 71 . DOUB C3D C4D yes N 71 . 17845 HEC 72 . SING C3D CAD no N 72 . 17845 HEC 73 . SING CMD HMD1 no N 73 . 17845 HEC 74 . SING CMD HMD2 no N 74 . 17845 HEC 75 . SING CMD HMD3 no N 75 . 17845 HEC 76 . SING CAD CBD no N 76 . 17845 HEC 77 . SING CAD HAD1 no N 77 . 17845 HEC 78 . SING CAD HAD2 no N 78 . 17845 HEC 79 . SING CBD CGD no N 79 . 17845 HEC 80 . SING CBD HBD1 no N 80 . 17845 HEC 81 . SING CBD HBD2 no N 81 . 17845 HEC 82 . DOUB CGD O1D no N 82 . 17845 HEC 83 . SING CGD O2D no N 83 . 17845 HEC 84 . SING O2D H2D no N 84 . 17845 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17845 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 yCc '[U-100% 13C; U-100% 15N]' . . 1 $yCc . . 1 . . mM . . . . 17845 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17845 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17845 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17845 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17845 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17845 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 yCc '[U-100% 13C; U-100% 15N]' . . 1 $yCc . . 1 . . mM . . . . 17845 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17845 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17845 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17845 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17845 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 115 . mM 17845 1 pH 6.0 . pH 17845 1 pressure 1 . atm 17845 1 temperature 303 . K 17845 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17845 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 15 . mM 17845 2 pH 6.0 . pH 17845 2 pressure 1 . atm 17845 2 temperature 303 . K 17845 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17845 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17845 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17845 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 17845 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17845 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17845 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17845 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17845 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17845 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Uniform NMR System' . 800 . . . 17845 1 2 spectrometer_2 Varian 'Uniform NMR System' . 600 . . . 17845 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17845 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17845 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17845 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17845 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17845 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17845 1 6 '3D NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17845 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17845 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17845 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . . . . . 17845 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17845 1 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_yCc_ox_high_salt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode yCc_ox_high_salt _Assigned_chem_shift_list.Entry_ID 17845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17845 1 2 '3D HNCACB' . . . 17845 1 3 '3D CBCA(CO)NH' . . . 17845 1 4 '3D HNCO' . . . 17845 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA CA C 13 51.81 0.4 . 1 . . . . -5 ALA CA . 17845 1 2 . 1 1 1 1 ALA CB C 13 19.39 0.4 . 1 . . . . -5 ALA CB . 17845 1 3 . 1 1 2 2 GLU H H 1 8.63 0.04 . 1 . . . . -4 GLU H . 17845 1 4 . 1 1 2 2 GLU C C 13 175.47 0.4 . 1 . . . . -4 GLU C . 17845 1 5 . 1 1 2 2 GLU CA C 13 55.98 0.4 . 1 . . . . -4 GLU CA . 17845 1 6 . 1 1 2 2 GLU CB C 13 30.77 0.4 . 1 . . . . -4 GLU CB . 17845 1 7 . 1 1 2 2 GLU N N 15 120.35 0.2 . 1 . . . . -4 GLU N . 17845 1 8 . 1 1 3 3 PHE H H 1 8.65 0.04 . 1 . . . . -3 PHE H . 17845 1 9 . 1 1 3 3 PHE C C 13 174.43 0.4 . 1 . . . . -3 PHE C . 17845 1 10 . 1 1 3 3 PHE CA C 13 58.71 0.4 . 1 . . . . -3 PHE CA . 17845 1 11 . 1 1 3 3 PHE CB C 13 39.64 0.4 . 1 . . . . -3 PHE CB . 17845 1 12 . 1 1 3 3 PHE N N 15 124.46 0.2 . 1 . . . . -3 PHE N . 17845 1 13 . 1 1 4 4 LYS H H 1 6.44 0.04 . 1 . . . . -2 LYS H . 17845 1 14 . 1 1 4 4 LYS C C 13 173.00 0.4 . 1 . . . . -2 LYS C . 17845 1 15 . 1 1 4 4 LYS CA C 13 54.43 0.4 . 1 . . . . -2 LYS CA . 17845 1 16 . 1 1 4 4 LYS CB C 13 34.64 0.4 . 1 . . . . -2 LYS CB . 17845 1 17 . 1 1 4 4 LYS N N 15 127.60 0.2 . 1 . . . . -2 LYS N . 17845 1 18 . 1 1 5 5 ALA H H 1 7.66 0.04 . 1 . . . . -1 ALA H . 17845 1 19 . 1 1 5 5 ALA C C 13 178.30 0.4 . 1 . . . . -1 ALA C . 17845 1 20 . 1 1 5 5 ALA CA C 13 53.29 0.4 . 1 . . . . -1 ALA CA . 17845 1 21 . 1 1 5 5 ALA CB C 13 18.54 0.4 . 1 . . . . -1 ALA CB . 17845 1 22 . 1 1 5 5 ALA N N 15 122.69 0.2 . 1 . . . . -1 ALA N . 17845 1 23 . 1 1 6 6 GLY H H 1 8.10 0.04 . 1 . . . . 1 GLY H . 17845 1 24 . 1 1 6 6 GLY C C 13 173.00 0.4 . 1 . . . . 1 GLY C . 17845 1 25 . 1 1 6 6 GLY CA C 13 43.68 0.4 . 1 . . . . 1 GLY CA . 17845 1 26 . 1 1 6 6 GLY N N 15 110.81 0.2 . 1 . . . . 1 GLY N . 17845 1 27 . 1 1 7 7 SER H H 1 9.40 0.04 . 1 . . . . 2 SER H . 17845 1 28 . 1 1 7 7 SER C C 13 175.34 0.4 . 1 . . . . 2 SER C . 17845 1 29 . 1 1 7 7 SER CA C 13 55.37 0.4 . 1 . . . . 2 SER CA . 17845 1 30 . 1 1 7 7 SER CB C 13 63.05 0.4 . 1 . . . . 2 SER CB . 17845 1 31 . 1 1 7 7 SER N N 15 120.01 0.2 . 1 . . . . 2 SER N . 17845 1 32 . 1 1 8 8 ALA H H 1 9.23 0.04 . 1 . . . . 3 ALA H . 17845 1 33 . 1 1 8 8 ALA C C 13 179.50 0.4 . 1 . . . . 3 ALA C . 17845 1 34 . 1 1 8 8 ALA CA C 13 55.24 0.4 . 1 . . . . 3 ALA CA . 17845 1 35 . 1 1 8 8 ALA CB C 13 18.05 0.4 . 1 . . . . 3 ALA CB . 17845 1 36 . 1 1 8 8 ALA N N 15 131.91 0.2 . 1 . . . . 3 ALA N . 17845 1 37 . 1 1 9 9 LYS H H 1 8.15 0.04 . 1 . . . . 4 LYS H . 17845 1 38 . 1 1 9 9 LYS C C 13 179.21 0.4 . 1 . . . . 4 LYS C . 17845 1 39 . 1 1 9 9 LYS CA C 13 59.62 0.4 . 1 . . . . 4 LYS CA . 17845 1 40 . 1 1 9 9 LYS CB C 13 32.46 0.4 . 1 . . . . 4 LYS CB . 17845 1 41 . 1 1 9 9 LYS N N 15 119.15 0.2 . 1 . . . . 4 LYS N . 17845 1 42 . 1 1 10 10 LYS H H 1 7.69 0.04 . 1 . . . . 5 LYS H . 17845 1 43 . 1 1 10 10 LYS C C 13 180.49 0.4 . 1 . . . . 5 LYS C . 17845 1 44 . 1 1 10 10 LYS CA C 13 58.25 0.4 . 1 . . . . 5 LYS CA . 17845 1 45 . 1 1 10 10 LYS CB C 13 32.13 0.4 . 1 . . . . 5 LYS CB . 17845 1 46 . 1 1 10 10 LYS N N 15 120.08 0.2 . 1 . . . . 5 LYS N . 17845 1 47 . 1 1 11 11 GLY H H 1 8.66 0.04 . 1 . . . . 6 GLY H . 17845 1 48 . 1 1 11 11 GLY C C 13 174.14 0.4 . 1 . . . . 6 GLY C . 17845 1 49 . 1 1 11 11 GLY CA C 13 46.97 0.4 . 1 . . . . 6 GLY CA . 17845 1 50 . 1 1 11 11 GLY N N 15 107.67 0.2 . 1 . . . . 6 GLY N . 17845 1 51 . 1 1 12 12 ALA H H 1 8.00 0.04 . 1 . . . . 7 ALA H . 17845 1 52 . 1 1 12 12 ALA C C 13 180.52 0.4 . 1 . . . . 7 ALA C . 17845 1 53 . 1 1 12 12 ALA CA C 13 54.74 0.4 . 1 . . . . 7 ALA CA . 17845 1 54 . 1 1 12 12 ALA CB C 13 18.57 0.4 . 1 . . . . 7 ALA CB . 17845 1 55 . 1 1 12 12 ALA N N 15 125.21 0.2 . 1 . . . . 7 ALA N . 17845 1 56 . 1 1 13 13 THR H H 1 7.21 0.04 . 1 . . . . 8 THR H . 17845 1 57 . 1 1 13 13 THR C C 13 177.19 0.4 . 1 . . . . 8 THR C . 17845 1 58 . 1 1 13 13 THR CA C 13 66.30 0.4 . 1 . . . . 8 THR CA . 17845 1 59 . 1 1 13 13 THR CB C 13 68.47 0.4 . 1 . . . . 8 THR CB . 17845 1 60 . 1 1 13 13 THR N N 15 115.81 0.2 . 1 . . . . 8 THR N . 17845 1 61 . 1 1 14 14 LEU H H 1 7.83 0.04 . 1 . . . . 9 LEU H . 17845 1 62 . 1 1 14 14 LEU CA C 13 57.93 0.4 . 1 . . . . 9 LEU CA . 17845 1 63 . 1 1 14 14 LEU CB C 13 42.87 0.4 . 1 . . . . 9 LEU CB . 17845 1 64 . 1 1 14 14 LEU N N 15 123.71 0.2 . 1 . . . . 9 LEU N . 17845 1 65 . 1 1 15 15 PHE H H 1 8.61 0.04 . 1 . . . . 10 PHE H . 17845 1 66 . 1 1 15 15 PHE C C 13 178.56 0.4 . 1 . . . . 10 PHE C . 17845 1 67 . 1 1 15 15 PHE CA C 13 62.82 0.4 . 1 . . . . 10 PHE CA . 17845 1 68 . 1 1 15 15 PHE CB C 13 40.01 0.4 . 1 . . . . 10 PHE CB . 17845 1 69 . 1 1 15 15 PHE N N 15 120.42 0.2 . 1 . . . . 10 PHE N . 17845 1 70 . 1 1 16 16 LYS H H 1 8.44 0.04 . 1 . . . . 11 LYS H . 17845 1 71 . 1 1 16 16 LYS C C 13 177.82 0.4 . 1 . . . . 11 LYS C . 17845 1 72 . 1 1 16 16 LYS CA C 13 60.07 0.4 . 1 . . . . 11 LYS CA . 17845 1 73 . 1 1 16 16 LYS CB C 13 32.77 0.4 . 1 . . . . 11 LYS CB . 17845 1 74 . 1 1 16 16 LYS N N 15 120.79 0.2 . 1 . . . . 11 LYS N . 17845 1 75 . 1 1 17 17 THR H H 1 7.88 0.04 . 1 . . . . 12 THR H . 17845 1 76 . 1 1 17 17 THR C C 13 176.73 0.4 . 1 . . . . 12 THR C . 17845 1 77 . 1 1 17 17 THR CA C 13 63.84 0.4 . 1 . . . . 12 THR CA . 17845 1 78 . 1 1 17 17 THR CB C 13 70.44 0.4 . 1 . . . . 12 THR CB . 17845 1 79 . 1 1 17 17 THR N N 15 107.61 0.2 . 1 . . . . 12 THR N . 17845 1 80 . 1 1 18 18 ARG H H 1 8.19 0.04 . 1 . . . . 13 ARG H . 17845 1 81 . 1 1 18 18 ARG C C 13 176.77 0.4 . 1 . . . . 13 ARG C . 17845 1 82 . 1 1 18 18 ARG CA C 13 55.16 0.4 . 1 . . . . 13 ARG CA . 17845 1 83 . 1 1 18 18 ARG CB C 13 31.20 0.4 . 1 . . . . 13 ARG CB . 17845 1 84 . 1 1 18 18 ARG N N 15 116.04 0.2 . 1 . . . . 13 ARG N . 17845 1 85 . 1 1 19 19 CYS H H 1 7.89 0.04 . 1 . . . . 14 CYS H . 17845 1 86 . 1 1 19 19 CYS C C 13 177.72 0.4 . 1 . . . . 14 CYS C . 17845 1 87 . 1 1 19 19 CYS CA C 13 55.17 0.4 . 1 . . . . 14 CYS CA . 17845 1 88 . 1 1 19 19 CYS CB C 13 37.53 0.4 . 1 . . . . 14 CYS CB . 17845 1 89 . 1 1 19 19 CYS N N 15 114.61 0.2 . 1 . . . . 14 CYS N . 17845 1 90 . 1 1 20 20 LEU H H 1 8.02 0.04 . 1 . . . . 15 LEU H . 17845 1 91 . 1 1 20 20 LEU C C 13 177.38 0.4 . 1 . . . . 15 LEU C . 17845 1 92 . 1 1 20 20 LEU CA C 13 57.98 0.4 . 1 . . . . 15 LEU CA . 17845 1 93 . 1 1 20 20 LEU CB C 13 44.00 0.4 . 1 . . . . 15 LEU CB . 17845 1 94 . 1 1 20 20 LEU N N 15 123.46 0.2 . 1 . . . . 15 LEU N . 17845 1 95 . 1 1 21 21 GLN H H 1 9.98 0.04 . 1 . . . . 16 GLN H . 17845 1 96 . 1 1 21 21 GLN HE21 H 1 6.88 0.04 . 2 . . . . 16 GLN HE21 . 17845 1 97 . 1 1 21 21 GLN HE22 H 1 7.59 0.04 . 2 . . . . 16 GLN HE22 . 17845 1 98 . 1 1 21 21 GLN C C 13 177.67 0.4 . 1 . . . . 16 GLN C . 17845 1 99 . 1 1 21 21 GLN CA C 13 59.34 0.4 . 1 . . . . 16 GLN CA . 17845 1 100 . 1 1 21 21 GLN CB C 13 28.85 0.4 . 1 . . . . 16 GLN CB . 17845 1 101 . 1 1 21 21 GLN CG C 13 33.96 0.4 . 1 . . . . 16 GLN CG . 17845 1 102 . 1 1 21 21 GLN CD C 13 180.39 0.4 . 1 . . . . 16 GLN CD . 17845 1 103 . 1 1 21 21 GLN N N 15 117.87 0.2 . 1 . . . . 16 GLN N . 17845 1 104 . 1 1 21 21 GLN NE2 N 15 111.24 0.2 . 1 . . . . 16 GLN NE2 . 17845 1 105 . 1 1 22 22 CYS H H 1 9.73 0.04 . 1 . . . . 17 CYS H . 17845 1 106 . 1 1 22 22 CYS C C 13 176.20 0.4 . 1 . . . . 17 CYS C . 17845 1 107 . 1 1 22 22 CYS CA C 13 58.20 0.4 . 1 . . . . 17 CYS CA . 17845 1 108 . 1 1 22 22 CYS CB C 13 36.84 0.4 . 1 . . . . 17 CYS CB . 17845 1 109 . 1 1 22 22 CYS N N 15 113.77 0.2 . 1 . . . . 17 CYS N . 17845 1 110 . 1 1 23 23 HIS H H 1 11.00 0.04 . 1 . . . . 18 HIS H . 17845 1 111 . 1 1 23 23 HIS C C 13 175.82 0.4 . 1 . . . . 18 HIS C . 17845 1 112 . 1 1 23 23 HIS CA C 13 77.06 0.4 . 1 . . . . 18 HIS CA . 17845 1 113 . 1 1 23 23 HIS CB C 13 26.79 0.4 . 1 . . . . 18 HIS CB . 17845 1 114 . 1 1 23 23 HIS N N 15 119.95 0.2 . 1 . . . . 18 HIS N . 17845 1 115 . 1 1 24 24 THR H H 1 10.11 0.04 . 1 . . . . 19 THR H . 17845 1 116 . 1 1 24 24 THR C C 13 176.66 0.4 . 1 . . . . 19 THR C . 17845 1 117 . 1 1 24 24 THR CA C 13 60.85 0.4 . 1 . . . . 19 THR CA . 17845 1 118 . 1 1 24 24 THR CB C 13 72.91 0.4 . 1 . . . . 19 THR CB . 17845 1 119 . 1 1 24 24 THR N N 15 110.55 0.2 . 1 . . . . 19 THR N . 17845 1 120 . 1 1 25 25 VAL H H 1 8.55 0.04 . 1 . . . . 20 VAL H . 17845 1 121 . 1 1 25 25 VAL C C 13 174.94 0.4 . 1 . . . . 20 VAL C . 17845 1 122 . 1 1 25 25 VAL CA C 13 62.36 0.4 . 1 . . . . 20 VAL CA . 17845 1 123 . 1 1 25 25 VAL CB C 13 34.26 0.4 . 1 . . . . 20 VAL CB . 17845 1 124 . 1 1 25 25 VAL N N 15 110.16 0.2 . 1 . . . . 20 VAL N . 17845 1 125 . 1 1 26 26 GLU H H 1 9.55 0.04 . 1 . . . . 21 GLU H . 17845 1 126 . 1 1 26 26 GLU C C 13 178.17 0.4 . 1 . . . . 21 GLU C . 17845 1 127 . 1 1 26 26 GLU CA C 13 57.63 0.4 . 1 . . . . 21 GLU CA . 17845 1 128 . 1 1 26 26 GLU CB C 13 30.10 0.4 . 1 . . . . 21 GLU CB . 17845 1 129 . 1 1 26 26 GLU N N 15 120.87 0.2 . 1 . . . . 21 GLU N . 17845 1 130 . 1 1 27 27 LYS H H 1 8.97 0.04 . 1 . . . . 22 LYS H . 17845 1 131 . 1 1 27 27 LYS C C 13 177.81 0.4 . 1 . . . . 22 LYS C . 17845 1 132 . 1 1 27 27 LYS CA C 13 58.50 0.4 . 1 . . . . 22 LYS CA . 17845 1 133 . 1 1 27 27 LYS CB C 13 31.70 0.4 . 1 . . . . 22 LYS CB . 17845 1 134 . 1 1 27 27 LYS N N 15 125.87 0.2 . 1 . . . . 22 LYS N . 17845 1 135 . 1 1 28 28 GLY H H 1 9.49 0.04 . 1 . . . . 23 GLY H . 17845 1 136 . 1 1 28 28 GLY C C 13 174.79 0.4 . 1 . . . . 23 GLY C . 17845 1 137 . 1 1 28 28 GLY CA C 13 45.41 0.4 . 1 . . . . 23 GLY CA . 17845 1 138 . 1 1 28 28 GLY N N 15 118.30 0.2 . 1 . . . . 23 GLY N . 17845 1 139 . 1 1 29 29 GLY H H 1 8.23 0.04 . 1 . . . . 24 GLY H . 17845 1 140 . 1 1 29 29 GLY CA C 13 44.46 0.4 . 1 . . . . 24 GLY CA . 17845 1 141 . 1 1 29 29 GLY N N 15 108.59 0.2 . 1 . . . . 24 GLY N . 17845 1 142 . 1 1 30 30 PRO CA C 13 62.55 0.4 . 1 . . . . 25 PRO CA . 17845 1 143 . 1 1 30 30 PRO CB C 13 32.08 0.4 . 1 . . . . 25 PRO CB . 17845 1 144 . 1 1 31 31 HIS H H 1 8.75 0.04 . 1 . . . . 26 HIS H . 17845 1 145 . 1 1 31 31 HIS C C 13 175.72 0.4 . 1 . . . . 26 HIS C . 17845 1 146 . 1 1 31 31 HIS CA C 13 56.16 0.4 . 1 . . . . 26 HIS CA . 17845 1 147 . 1 1 31 31 HIS CB C 13 30.88 0.4 . 1 . . . . 26 HIS CB . 17845 1 148 . 1 1 31 31 HIS N N 15 121.46 0.2 . 1 . . . . 26 HIS N . 17845 1 149 . 1 1 32 32 LYS H H 1 8.31 0.04 . 1 . . . . 27 LYS H . 17845 1 150 . 1 1 32 32 LYS C C 13 176.04 0.4 . 1 . . . . 27 LYS C . 17845 1 151 . 1 1 32 32 LYS CA C 13 55.82 0.4 . 1 . . . . 27 LYS CA . 17845 1 152 . 1 1 32 32 LYS CB C 13 32.70 0.4 . 1 . . . . 27 LYS CB . 17845 1 153 . 1 1 32 32 LYS N N 15 125.77 0.2 . 1 . . . . 27 LYS N . 17845 1 154 . 1 1 33 33 VAL H H 1 7.52 0.04 . 1 . . . . 28 VAL H . 17845 1 155 . 1 1 33 33 VAL C C 13 176.12 0.4 . 1 . . . . 28 VAL C . 17845 1 156 . 1 1 33 33 VAL CA C 13 65.70 0.4 . 1 . . . . 28 VAL CA . 17845 1 157 . 1 1 33 33 VAL CB C 13 32.87 0.4 . 1 . . . . 28 VAL CB . 17845 1 158 . 1 1 33 33 VAL N N 15 121.95 0.2 . 1 . . . . 28 VAL N . 17845 1 159 . 1 1 34 34 GLY H H 1 7.49 0.04 . 1 . . . . 29 GLY H . 17845 1 160 . 1 1 34 34 GLY CA C 13 37.93 0.4 . 1 . . . . 29 GLY CA . 17845 1 161 . 1 1 34 34 GLY N N 15 102.86 0.2 . 1 . . . . 29 GLY N . 17845 1 162 . 1 1 35 35 PRO C C 13 178.05 0.4 . 1 . . . . 30 PRO C . 17845 1 163 . 1 1 35 35 PRO CA C 13 60.37 0.4 . 1 . . . . 30 PRO CA . 17845 1 164 . 1 1 35 35 PRO CB C 13 29.82 0.4 . 1 . . . . 30 PRO CB . 17845 1 165 . 1 1 36 36 ASN H H 1 11.68 0.04 . 1 . . . . 31 ASN H . 17845 1 166 . 1 1 36 36 ASN HD21 H 1 8.13 0.04 . 2 . . . . 31 ASN HD21 . 17845 1 167 . 1 1 36 36 ASN HD22 H 1 8.80 0.04 . 2 . . . . 31 ASN HD22 . 17845 1 168 . 1 1 36 36 ASN C C 13 176.97 0.4 . 1 . . . . 31 ASN C . 17845 1 169 . 1 1 36 36 ASN CA C 13 56.23 0.4 . 1 . . . . 31 ASN CA . 17845 1 170 . 1 1 36 36 ASN CB C 13 41.05 0.4 . 1 . . . . 31 ASN CB . 17845 1 171 . 1 1 36 36 ASN N N 15 127.64 0.2 . 1 . . . . 31 ASN N . 17845 1 172 . 1 1 36 36 ASN ND2 N 15 116.00 0.2 . 1 . . . . 31 ASN ND2 . 17845 1 173 . 1 1 37 37 LEU H H 1 9.48 0.04 . 1 . . . . 32 LEU H . 17845 1 174 . 1 1 37 37 LEU C C 13 175.65 0.4 . 1 . . . . 32 LEU C . 17845 1 175 . 1 1 37 37 LEU CA C 13 54.33 0.4 . 1 . . . . 32 LEU CA . 17845 1 176 . 1 1 37 37 LEU CB C 13 44.21 0.4 . 1 . . . . 32 LEU CB . 17845 1 177 . 1 1 37 37 LEU N N 15 122.24 0.2 . 1 . . . . 32 LEU N . 17845 1 178 . 1 1 38 38 HIS H H 1 8.15 0.04 . 1 . . . . 33 HIS H . 17845 1 179 . 1 1 38 38 HIS C C 13 177.67 0.4 . 1 . . . . 33 HIS C . 17845 1 180 . 1 1 38 38 HIS CA C 13 60.34 0.4 . 1 . . . . 33 HIS CA . 17845 1 181 . 1 1 38 38 HIS CB C 13 28.31 0.4 . 1 . . . . 33 HIS CB . 17845 1 182 . 1 1 38 38 HIS N N 15 119.15 0.2 . 1 . . . . 33 HIS N . 17845 1 183 . 1 1 39 39 GLY H H 1 9.25 0.04 . 1 . . . . 34 GLY H . 17845 1 184 . 1 1 39 39 GLY C C 13 174.87 0.4 . 1 . . . . 34 GLY C . 17845 1 185 . 1 1 39 39 GLY CA C 13 46.20 0.4 . 1 . . . . 34 GLY CA . 17845 1 186 . 1 1 39 39 GLY N N 15 116.29 0.2 . 1 . . . . 34 GLY N . 17845 1 187 . 1 1 40 40 ILE H H 1 7.14 0.04 . 1 . . . . 35 ILE H . 17845 1 188 . 1 1 40 40 ILE C C 13 174.18 0.4 . 1 . . . . 35 ILE C . 17845 1 189 . 1 1 40 40 ILE CA C 13 61.38 0.4 . 1 . . . . 35 ILE CA . 17845 1 190 . 1 1 40 40 ILE CB C 13 37.98 0.4 . 1 . . . . 35 ILE CB . 17845 1 191 . 1 1 40 40 ILE N N 15 116.26 0.2 . 1 . . . . 35 ILE N . 17845 1 192 . 1 1 41 41 PHE H H 1 8.00 0.04 . 1 . . . . 36 PHE H . 17845 1 193 . 1 1 41 41 PHE C C 13 176.92 0.4 . 1 . . . . 36 PHE C . 17845 1 194 . 1 1 41 41 PHE CA C 13 60.83 0.4 . 1 . . . . 36 PHE CA . 17845 1 195 . 1 1 41 41 PHE CB C 13 36.63 0.4 . 1 . . . . 36 PHE CB . 17845 1 196 . 1 1 41 41 PHE N N 15 116.54 0.2 . 1 . . . . 36 PHE N . 17845 1 197 . 1 1 42 42 GLY H H 1 8.81 0.04 . 1 . . . . 37 GLY H . 17845 1 198 . 1 1 42 42 GLY C C 13 173.18 0.4 . 1 . . . . 37 GLY C . 17845 1 199 . 1 1 42 42 GLY CA C 13 44.94 0.4 . 1 . . . . 37 GLY CA . 17845 1 200 . 1 1 42 42 GLY N N 15 110.45 0.2 . 1 . . . . 37 GLY N . 17845 1 201 . 1 1 43 43 ARG H H 1 7.95 0.04 . 1 . . . . 38 ARG H . 17845 1 202 . 1 1 43 43 ARG C C 13 175.05 0.4 . 1 . . . . 38 ARG C . 17845 1 203 . 1 1 43 43 ARG CA C 13 54.70 0.4 . 1 . . . . 38 ARG CA . 17845 1 204 . 1 1 43 43 ARG CB C 13 33.18 0.4 . 1 . . . . 38 ARG CB . 17845 1 205 . 1 1 43 43 ARG N N 15 121.31 0.2 . 1 . . . . 38 ARG N . 17845 1 206 . 1 1 44 44 HIS H H 1 8.18 0.04 . 1 . . . . 39 HIS H . 17845 1 207 . 1 1 44 44 HIS C C 13 176.42 0.4 . 1 . . . . 39 HIS C . 17845 1 208 . 1 1 44 44 HIS CA C 13 56.27 0.4 . 1 . . . . 39 HIS CA . 17845 1 209 . 1 1 44 44 HIS CB C 13 29.79 0.4 . 1 . . . . 39 HIS CB . 17845 1 210 . 1 1 44 44 HIS N N 15 117.87 0.2 . 1 . . . . 39 HIS N . 17845 1 211 . 1 1 45 45 SER H H 1 8.66 0.04 . 1 . . . . 40 SER H . 17845 1 212 . 1 1 45 45 SER C C 13 175.05 0.4 . 1 . . . . 40 SER C . 17845 1 213 . 1 1 45 45 SER CA C 13 58.70 0.4 . 1 . . . . 40 SER CA . 17845 1 214 . 1 1 45 45 SER CB C 13 63.84 0.4 . 1 . . . . 40 SER CB . 17845 1 215 . 1 1 45 45 SER N N 15 116.50 0.2 . 1 . . . . 40 SER N . 17845 1 216 . 1 1 46 46 GLY H H 1 8.92 0.04 . 1 . . . . 41 GLY H . 17845 1 217 . 1 1 46 46 GLY C C 13 174.55 0.4 . 1 . . . . 41 GLY C . 17845 1 218 . 1 1 46 46 GLY CA C 13 45.34 0.4 . 1 . . . . 41 GLY CA . 17845 1 219 . 1 1 46 46 GLY N N 15 109.86 0.2 . 1 . . . . 41 GLY N . 17845 1 220 . 1 1 47 47 GLN H H 1 7.84 0.04 . 1 . . . . 42 GLN H . 17845 1 221 . 1 1 47 47 GLN HE21 H 1 6.76 0.04 . 2 . . . . 42 GLN HE21 . 17845 1 222 . 1 1 47 47 GLN HE22 H 1 7.29 0.04 . 2 . . . . 42 GLN HE22 . 17845 1 223 . 1 1 47 47 GLN C C 13 176.29 0.4 . 1 . . . . 42 GLN C . 17845 1 224 . 1 1 47 47 GLN CA C 13 54.93 0.4 . 1 . . . . 42 GLN CA . 17845 1 225 . 1 1 47 47 GLN CB C 13 30.38 0.4 . 1 . . . . 42 GLN CB . 17845 1 226 . 1 1 47 47 GLN CG C 13 33.84 0.4 . 1 . . . . 42 GLN CG . 17845 1 227 . 1 1 47 47 GLN CD C 13 180.45 0.4 . 1 . . . . 42 GLN CD . 17845 1 228 . 1 1 47 47 GLN N N 15 113.13 0.2 . 1 . . . . 42 GLN N . 17845 1 229 . 1 1 47 47 GLN NE2 N 15 112.34 0.2 . 1 . . . . 42 GLN NE2 . 17845 1 230 . 1 1 48 48 ALA H H 1 8.12 0.04 . 1 . . . . 43 ALA H . 17845 1 231 . 1 1 48 48 ALA C C 13 178.24 0.4 . 1 . . . . 43 ALA C . 17845 1 232 . 1 1 48 48 ALA CA C 13 54.00 0.4 . 1 . . . . 43 ALA CA . 17845 1 233 . 1 1 48 48 ALA CB C 13 18.84 0.4 . 1 . . . . 43 ALA CB . 17845 1 234 . 1 1 48 48 ALA N N 15 124.57 0.2 . 1 . . . . 43 ALA N . 17845 1 235 . 1 1 49 49 GLU H H 1 8.81 0.04 . 1 . . . . 44 GLU H . 17845 1 236 . 1 1 49 49 GLU C C 13 178.69 0.4 . 1 . . . . 44 GLU C . 17845 1 237 . 1 1 49 49 GLU CA C 13 57.79 0.4 . 1 . . . . 44 GLU CA . 17845 1 238 . 1 1 49 49 GLU CB C 13 29.88 0.4 . 1 . . . . 44 GLU CB . 17845 1 239 . 1 1 49 49 GLU N N 15 125.47 0.2 . 1 . . . . 44 GLU N . 17845 1 240 . 1 1 50 50 GLY H H 1 9.05 0.04 . 1 . . . . 45 GLY H . 17845 1 241 . 1 1 50 50 GLY C C 13 172.72 0.4 . 1 . . . . 45 GLY C . 17845 1 242 . 1 1 50 50 GLY CA C 13 45.80 0.4 . 1 . . . . 45 GLY CA . 17845 1 243 . 1 1 50 50 GLY N N 15 113.50 0.2 . 1 . . . . 45 GLY N . 17845 1 244 . 1 1 51 51 TYR H H 1 6.94 0.04 . 1 . . . . 46 TYR H . 17845 1 245 . 1 1 51 51 TYR C C 13 173.27 0.4 . 1 . . . . 46 TYR C . 17845 1 246 . 1 1 51 51 TYR CA C 13 57.07 0.4 . 1 . . . . 46 TYR CA . 17845 1 247 . 1 1 51 51 TYR CB C 13 38.96 0.4 . 1 . . . . 46 TYR CB . 17845 1 248 . 1 1 51 51 TYR N N 15 119.59 0.2 . 1 . . . . 46 TYR N . 17845 1 249 . 1 1 52 52 SER H H 1 6.46 0.04 . 1 . . . . 47 SER H . 17845 1 250 . 1 1 52 52 SER C C 13 171.28 0.4 . 1 . . . . 47 SER C . 17845 1 251 . 1 1 52 52 SER CA C 13 55.86 0.4 . 1 . . . . 47 SER CA . 17845 1 252 . 1 1 52 52 SER CB C 13 61.43 0.4 . 1 . . . . 47 SER CB . 17845 1 253 . 1 1 52 52 SER N N 15 122.32 0.2 . 1 . . . . 47 SER N . 17845 1 254 . 1 1 53 53 TYR H H 1 7.69 0.04 . 1 . . . . 48 TYR H . 17845 1 255 . 1 1 53 53 TYR C C 13 178.93 0.4 . 1 . . . . 48 TYR C . 17845 1 256 . 1 1 53 53 TYR CA C 13 58.27 0.4 . 1 . . . . 48 TYR CA . 17845 1 257 . 1 1 53 53 TYR CB C 13 41.64 0.4 . 1 . . . . 48 TYR CB . 17845 1 258 . 1 1 53 53 TYR N N 15 124.91 0.2 . 1 . . . . 48 TYR N . 17845 1 259 . 1 1 54 54 THR H H 1 9.62 0.04 . 1 . . . . 49 THR H . 17845 1 260 . 1 1 54 54 THR C C 13 176.02 0.4 . 1 . . . . 49 THR C . 17845 1 261 . 1 1 54 54 THR CA C 13 62.41 0.4 . 1 . . . . 49 THR CA . 17845 1 262 . 1 1 54 54 THR CB C 13 71.06 0.4 . 1 . . . . 49 THR CB . 17845 1 263 . 1 1 54 54 THR N N 15 112.32 0.2 . 1 . . . . 49 THR N . 17845 1 264 . 1 1 55 55 ASP H H 1 8.61 0.04 . 1 . . . . 50 ASP H . 17845 1 265 . 1 1 55 55 ASP C C 13 178.73 0.4 . 1 . . . . 50 ASP C . 17845 1 266 . 1 1 55 55 ASP CA C 13 57.19 0.4 . 1 . . . . 50 ASP CA . 17845 1 267 . 1 1 55 55 ASP CB C 13 40.40 0.4 . 1 . . . . 50 ASP CB . 17845 1 268 . 1 1 55 55 ASP N N 15 120.93 0.2 . 1 . . . . 50 ASP N . 17845 1 269 . 1 1 56 56 ALA H H 1 8.01 0.04 . 1 . . . . 51 ALA H . 17845 1 270 . 1 1 56 56 ALA C C 13 179.72 0.4 . 1 . . . . 51 ALA C . 17845 1 271 . 1 1 56 56 ALA CA C 13 55.46 0.4 . 1 . . . . 51 ALA CA . 17845 1 272 . 1 1 56 56 ALA CB C 13 18.85 0.4 . 1 . . . . 51 ALA CB . 17845 1 273 . 1 1 56 56 ALA N N 15 119.63 0.2 . 1 . . . . 51 ALA N . 17845 1 274 . 1 1 57 57 ASN H H 1 8.34 0.04 . 1 . . . . 52 ASN H . 17845 1 275 . 1 1 57 57 ASN HD21 H 1 7.06 0.04 . 2 . . . . 52 ASN HD21 . 17845 1 276 . 1 1 57 57 ASN HD22 H 1 7.38 0.04 . 2 . . . . 52 ASN HD22 . 17845 1 277 . 1 1 57 57 ASN C C 13 178.34 0.4 . 1 . . . . 52 ASN C . 17845 1 278 . 1 1 57 57 ASN CA C 13 56.00 0.4 . 1 . . . . 52 ASN CA . 17845 1 279 . 1 1 57 57 ASN CB C 13 40.44 0.4 . 1 . . . . 52 ASN CB . 17845 1 280 . 1 1 57 57 ASN CG C 13 174.80 0.4 . 1 . . . . 52 ASN CG . 17845 1 281 . 1 1 57 57 ASN N N 15 117.87 0.2 . 1 . . . . 52 ASN N . 17845 1 282 . 1 1 57 57 ASN ND2 N 15 109.24 0.2 . 1 . . . . 52 ASN ND2 . 17845 1 283 . 1 1 58 58 ILE H H 1 7.62 0.04 . 1 . . . . 53 ILE H . 17845 1 284 . 1 1 58 58 ILE C C 13 178.64 0.4 . 1 . . . . 53 ILE C . 17845 1 285 . 1 1 58 58 ILE CA C 13 65.25 0.4 . 1 . . . . 53 ILE CA . 17845 1 286 . 1 1 58 58 ILE CB C 13 39.29 0.4 . 1 . . . . 53 ILE CB . 17845 1 287 . 1 1 58 58 ILE N N 15 121.01 0.2 . 1 . . . . 53 ILE N . 17845 1 288 . 1 1 59 59 LYS H H 1 9.03 0.04 . 1 . . . . 54 LYS H . 17845 1 289 . 1 1 59 59 LYS C C 13 177.89 0.4 . 1 . . . . 54 LYS C . 17845 1 290 . 1 1 59 59 LYS CA C 13 57.99 0.4 . 1 . . . . 54 LYS CA . 17845 1 291 . 1 1 59 59 LYS CB C 13 32.30 0.4 . 1 . . . . 54 LYS CB . 17845 1 292 . 1 1 59 59 LYS N N 15 119.28 0.2 . 1 . . . . 54 LYS N . 17845 1 293 . 1 1 60 60 LYS H H 1 7.39 0.04 . 1 . . . . 55 LYS H . 17845 1 294 . 1 1 60 60 LYS C C 13 176.95 0.4 . 1 . . . . 55 LYS C . 17845 1 295 . 1 1 60 60 LYS CA C 13 57.16 0.4 . 1 . . . . 55 LYS CA . 17845 1 296 . 1 1 60 60 LYS CB C 13 31.57 0.4 . 1 . . . . 55 LYS CB . 17845 1 297 . 1 1 60 60 LYS N N 15 118.58 0.2 . 1 . . . . 55 LYS N . 17845 1 298 . 1 1 61 61 ASN H H 1 7.29 0.04 . 1 . . . . 56 ASN H . 17845 1 299 . 1 1 61 61 ASN HD21 H 1 6.48 0.04 . 2 . . . . 56 ASN HD21 . 17845 1 300 . 1 1 61 61 ASN HD22 H 1 7.51 0.04 . 2 . . . . 56 ASN HD22 . 17845 1 301 . 1 1 61 61 ASN C C 13 174.42 0.4 . 1 . . . . 56 ASN C . 17845 1 302 . 1 1 61 61 ASN CA C 13 53.95 0.4 . 1 . . . . 56 ASN CA . 17845 1 303 . 1 1 61 61 ASN CB C 13 37.48 0.4 . 1 . . . . 56 ASN CB . 17845 1 304 . 1 1 61 61 ASN CG C 13 177.84 0.4 . 1 . . . . 56 ASN CG . 17845 1 305 . 1 1 61 61 ASN N N 15 112.38 0.2 . 1 . . . . 56 ASN N . 17845 1 306 . 1 1 61 61 ASN ND2 N 15 109.52 0.2 . 1 . . . . 56 ASN ND2 . 17845 1 307 . 1 1 62 62 VAL H H 1 7.28 0.04 . 1 . . . . 57 VAL H . 17845 1 308 . 1 1 62 62 VAL C C 13 174.00 0.4 . 1 . . . . 57 VAL C . 17845 1 309 . 1 1 62 62 VAL CA C 13 59.72 0.4 . 1 . . . . 57 VAL CA . 17845 1 310 . 1 1 62 62 VAL CB C 13 33.63 0.4 . 1 . . . . 57 VAL CB . 17845 1 311 . 1 1 62 62 VAL N N 15 114.42 0.2 . 1 . . . . 57 VAL N . 17845 1 312 . 1 1 63 63 LEU H H 1 8.26 0.04 . 1 . . . . 58 LEU H . 17845 1 313 . 1 1 63 63 LEU C C 13 176.67 0.4 . 1 . . . . 58 LEU C . 17845 1 314 . 1 1 63 63 LEU CA C 13 53.53 0.4 . 1 . . . . 58 LEU CA . 17845 1 315 . 1 1 63 63 LEU CB C 13 41.37 0.4 . 1 . . . . 58 LEU CB . 17845 1 316 . 1 1 63 63 LEU N N 15 127.42 0.2 . 1 . . . . 58 LEU N . 17845 1 317 . 1 1 64 64 TRP H H 1 7.91 0.04 . 1 . . . . 59 TRP H . 17845 1 318 . 1 1 64 64 TRP C C 13 176.20 0.4 . 1 . . . . 59 TRP C . 17845 1 319 . 1 1 64 64 TRP CA C 13 57.99 0.4 . 1 . . . . 59 TRP CA . 17845 1 320 . 1 1 64 64 TRP CB C 13 29.80 0.4 . 1 . . . . 59 TRP CB . 17845 1 321 . 1 1 64 64 TRP N N 15 127.86 0.2 . 1 . . . . 59 TRP N . 17845 1 322 . 1 1 65 65 ASP H H 1 9.85 0.04 . 1 . . . . 60 ASP H . 17845 1 323 . 1 1 65 65 ASP C C 13 174.95 0.4 . 1 . . . . 60 ASP C . 17845 1 324 . 1 1 65 65 ASP CA C 13 52.40 0.4 . 1 . . . . 60 ASP CA . 17845 1 325 . 1 1 65 65 ASP CB C 13 42.90 0.4 . 1 . . . . 60 ASP CB . 17845 1 326 . 1 1 65 65 ASP N N 15 125.59 0.2 . 1 . . . . 60 ASP N . 17845 1 327 . 1 1 66 66 GLU H H 1 10.05 0.04 . 1 . . . . 61 GLU H . 17845 1 328 . 1 1 66 66 GLU C C 13 177.40 0.4 . 1 . . . . 61 GLU C . 17845 1 329 . 1 1 66 66 GLU CA C 13 61.60 0.4 . 1 . . . . 61 GLU CA . 17845 1 330 . 1 1 66 66 GLU CB C 13 28.92 0.4 . 1 . . . . 61 GLU CB . 17845 1 331 . 1 1 66 66 GLU N N 15 116.86 0.2 . 1 . . . . 61 GLU N . 17845 1 332 . 1 1 67 67 ASN H H 1 8.16 0.04 . 1 . . . . 62 ASN H . 17845 1 333 . 1 1 67 67 ASN HD21 H 1 7.11 0.04 . 2 . . . . 62 ASN HD21 . 17845 1 334 . 1 1 67 67 ASN HD22 H 1 7.74 0.04 . 2 . . . . 62 ASN HD22 . 17845 1 335 . 1 1 67 67 ASN C C 13 178.41 0.4 . 1 . . . . 62 ASN C . 17845 1 336 . 1 1 67 67 ASN CA C 13 56.22 0.4 . 1 . . . . 62 ASN CA . 17845 1 337 . 1 1 67 67 ASN CB C 13 38.89 0.4 . 1 . . . . 62 ASN CB . 17845 1 338 . 1 1 67 67 ASN CG C 13 176.23 0.4 . 1 . . . . 62 ASN CG . 17845 1 339 . 1 1 67 67 ASN N N 15 115.91 0.2 . 1 . . . . 62 ASN N . 17845 1 340 . 1 1 67 67 ASN ND2 N 15 113.86 0.2 . 1 . . . . 62 ASN ND2 . 17845 1 341 . 1 1 68 68 ASN H H 1 9.43 0.04 . 1 . . . . 63 ASN H . 17845 1 342 . 1 1 68 68 ASN HD21 H 1 7.00 0.04 . 2 . . . . 63 ASN HD21 . 17845 1 343 . 1 1 68 68 ASN HD22 H 1 7.38 0.04 . 2 . . . . 63 ASN HD22 . 17845 1 344 . 1 1 68 68 ASN C C 13 179.42 0.4 . 1 . . . . 63 ASN C . 17845 1 345 . 1 1 68 68 ASN CA C 13 55.96 0.4 . 1 . . . . 63 ASN CA . 17845 1 346 . 1 1 68 68 ASN CB C 13 36.63 0.4 . 1 . . . . 63 ASN CB . 17845 1 347 . 1 1 68 68 ASN CG C 13 175.88 0.4 . 1 . . . . 63 ASN CG . 17845 1 348 . 1 1 68 68 ASN N N 15 122.02 0.2 . 1 . . . . 63 ASN N . 17845 1 349 . 1 1 68 68 ASN ND2 N 15 110.33 0.2 . 1 . . . . 63 ASN ND2 . 17845 1 350 . 1 1 69 69 MET H H 1 8.74 0.04 . 1 . . . . 64 MET H . 17845 1 351 . 1 1 69 69 MET C C 13 177.93 0.4 . 1 . . . . 64 MET C . 17845 1 352 . 1 1 69 69 MET CA C 13 57.44 0.4 . 1 . . . . 64 MET CA . 17845 1 353 . 1 1 69 69 MET CB C 13 30.58 0.4 . 1 . . . . 64 MET CB . 17845 1 354 . 1 1 69 69 MET N N 15 121.46 0.2 . 1 . . . . 64 MET N . 17845 1 355 . 1 1 70 70 SER H H 1 7.48 0.04 . 1 . . . . 65 SER H . 17845 1 356 . 1 1 70 70 SER C C 13 177.42 0.4 . 1 . . . . 65 SER C . 17845 1 357 . 1 1 70 70 SER CA C 13 61.57 0.4 . 1 . . . . 65 SER CA . 17845 1 358 . 1 1 70 70 SER CB C 13 62.81 0.4 . 1 . . . . 65 SER CB . 17845 1 359 . 1 1 70 70 SER N N 15 113.93 0.2 . 1 . . . . 65 SER N . 17845 1 360 . 1 1 71 71 GLU H H 1 7.65 0.04 . 1 . . . . 66 GLU H . 17845 1 361 . 1 1 71 71 GLU C C 13 179.75 0.4 . 1 . . . . 66 GLU C . 17845 1 362 . 1 1 71 71 GLU CA C 13 60.13 0.4 . 1 . . . . 66 GLU CA . 17845 1 363 . 1 1 71 71 GLU CB C 13 29.55 0.4 . 1 . . . . 66 GLU CB . 17845 1 364 . 1 1 71 71 GLU N N 15 121.07 0.2 . 1 . . . . 66 GLU N . 17845 1 365 . 1 1 72 72 TYR H H 1 8.39 0.04 . 1 . . . . 67 TYR H . 17845 1 366 . 1 1 72 72 TYR C C 13 176.99 0.4 . 1 . . . . 67 TYR C . 17845 1 367 . 1 1 72 72 TYR CA C 13 60.85 0.4 . 1 . . . . 67 TYR CA . 17845 1 368 . 1 1 72 72 TYR CB C 13 39.30 0.4 . 1 . . . . 67 TYR CB . 17845 1 369 . 1 1 72 72 TYR N N 15 122.28 0.2 . 1 . . . . 67 TYR N . 17845 1 370 . 1 1 73 73 LEU H H 1 8.10 0.04 . 1 . . . . 68 LEU H . 17845 1 371 . 1 1 73 73 LEU C C 13 177.31 0.4 . 1 . . . . 68 LEU C . 17845 1 372 . 1 1 73 73 LEU CA C 13 55.59 0.4 . 1 . . . . 68 LEU CA . 17845 1 373 . 1 1 73 73 LEU CB C 13 41.07 0.4 . 1 . . . . 68 LEU CB . 17845 1 374 . 1 1 73 73 LEU N N 15 112.88 0.2 . 1 . . . . 68 LEU N . 17845 1 375 . 1 1 74 74 THR H H 1 7.41 0.04 . 1 . . . . 69 THR H . 17845 1 376 . 1 1 74 74 THR C C 13 174.59 0.4 . 1 . . . . 69 THR C . 17845 1 377 . 1 1 74 74 THR CA C 13 66.60 0.4 . 1 . . . . 69 THR CA . 17845 1 378 . 1 1 74 74 THR CB C 13 68.75 0.4 . 1 . . . . 69 THR CB . 17845 1 379 . 1 1 74 74 THR N N 15 116.00 0.2 . 1 . . . . 69 THR N . 17845 1 380 . 1 1 75 75 ASN H H 1 6.82 0.04 . 1 . . . . 70 ASN H . 17845 1 381 . 1 1 75 75 ASN HD21 H 1 7.10 0.04 . 2 . . . . 70 ASN HD21 . 17845 1 382 . 1 1 75 75 ASN HD22 H 1 7.95 0.04 . 2 . . . . 70 ASN HD22 . 17845 1 383 . 1 1 75 75 ASN CA C 13 52.59 0.4 . 1 . . . . 70 ASN CA . 17845 1 384 . 1 1 75 75 ASN CB C 13 37.57 0.4 . 1 . . . . 70 ASN CB . 17845 1 385 . 1 1 75 75 ASN CG C 13 177.67 0.4 . 1 . . . . 70 ASN CG . 17845 1 386 . 1 1 75 75 ASN N N 15 109.05 0.2 . 1 . . . . 70 ASN N . 17845 1 387 . 1 1 75 75 ASN ND2 N 15 111.90 0.2 . 1 . . . . 70 ASN ND2 . 17845 1 388 . 1 1 76 76 PRO C C 13 178.54 0.4 . 1 . . . . 71 PRO C . 17845 1 389 . 1 1 76 76 PRO CA C 13 68.04 0.4 . 1 . . . . 71 PRO CA . 17845 1 390 . 1 1 76 76 PRO CB C 13 34.17 0.4 . 1 . . . . 71 PRO CB . 17845 1 391 . 1 1 77 77 LYS H H 1 9.34 0.04 . 1 . . . . 72 LYS H . 17845 1 392 . 1 1 77 77 LYS C C 13 178.49 0.4 . 1 . . . . 72 LYS C . 17845 1 393 . 1 1 77 77 LYS CA C 13 59.30 0.4 . 1 . . . . 72 LYS CA . 17845 1 394 . 1 1 77 77 LYS CB C 13 32.88 0.4 . 1 . . . . 72 LYS CB . 17845 1 395 . 1 1 77 77 LYS N N 15 115.07 0.2 . 1 . . . . 72 LYS N . 17845 1 396 . 1 1 78 78 LYS H H 1 7.84 0.04 . 1 . . . . 73 LYS H . 17845 1 397 . 1 1 78 78 LYS C C 13 177.57 0.4 . 1 . . . . 73 LYS C . 17845 1 398 . 1 1 78 78 LYS CA C 13 57.93 0.4 . 1 . . . . 73 LYS CA . 17845 1 399 . 1 1 78 78 LYS CB C 13 33.78 0.4 . 1 . . . . 73 LYS CB . 17845 1 400 . 1 1 78 78 LYS N N 15 118.84 0.2 . 1 . . . . 73 LYS N . 17845 1 401 . 1 1 79 79 TYR H H 1 8.27 0.04 . 1 . . . . 74 TYR H . 17845 1 402 . 1 1 79 79 TYR C C 13 176.52 0.4 . 1 . . . . 74 TYR C . 17845 1 403 . 1 1 79 79 TYR CA C 13 62.16 0.4 . 1 . . . . 74 TYR CA . 17845 1 404 . 1 1 79 79 TYR CB C 13 40.91 0.4 . 1 . . . . 74 TYR CB . 17845 1 405 . 1 1 79 79 TYR N N 15 120.65 0.2 . 1 . . . . 74 TYR N . 17845 1 406 . 1 1 80 80 ILE H H 1 9.46 0.04 . 1 . . . . 75 ILE H . 17845 1 407 . 1 1 80 80 ILE CA C 13 59.78 0.4 . 1 . . . . 75 ILE CA . 17845 1 408 . 1 1 80 80 ILE CB C 13 38.50 0.4 . 1 . . . . 75 ILE CB . 17845 1 409 . 1 1 80 80 ILE N N 15 115.04 0.2 . 1 . . . . 75 ILE N . 17845 1 410 . 1 1 81 81 PRO C C 13 179.15 0.4 . 1 . . . . 76 PRO C . 17845 1 411 . 1 1 81 81 PRO CA C 13 64.65 0.4 . 1 . . . . 76 PRO CA . 17845 1 412 . 1 1 81 81 PRO CB C 13 31.53 0.4 . 1 . . . . 76 PRO CB . 17845 1 413 . 1 1 82 82 GLY H H 1 9.31 0.04 . 1 . . . . 77 GLY H . 17845 1 414 . 1 1 82 82 GLY C C 13 176.26 0.4 . 1 . . . . 77 GLY C . 17845 1 415 . 1 1 82 82 GLY CA C 13 44.90 0.4 . 1 . . . . 77 GLY CA . 17845 1 416 . 1 1 82 82 GLY N N 15 111.86 0.2 . 1 . . . . 77 GLY N . 17845 1 417 . 1 1 83 83 THR H H 1 9.07 0.04 . 1 . . . . 78 THR H . 17845 1 418 . 1 1 83 83 THR C C 13 173.29 0.4 . 1 . . . . 78 THR C . 17845 1 419 . 1 1 83 83 THR CA C 13 61.92 0.4 . 1 . . . . 78 THR CA . 17845 1 420 . 1 1 83 83 THR CB C 13 70.26 0.4 . 1 . . . . 78 THR CB . 17845 1 421 . 1 1 83 83 THR N N 15 115.34 0.2 . 1 . . . . 78 THR N . 17845 1 422 . 1 1 84 84 LYS H H 1 8.08 0.04 . 1 . . . . 79 LYS H . 17845 1 423 . 1 1 84 84 LYS C C 13 175.07 0.4 . 1 . . . . 79 LYS C . 17845 1 424 . 1 1 84 84 LYS CA C 13 55.17 0.4 . 1 . . . . 79 LYS CA . 17845 1 425 . 1 1 84 84 LYS CB C 13 31.99 0.4 . 1 . . . . 79 LYS CB . 17845 1 426 . 1 1 84 84 LYS N N 15 122.75 0.2 . 1 . . . . 79 LYS N . 17845 1 427 . 1 1 85 85 MET H H 1 8.81 0.04 . 1 . . . . 80 MET H . 17845 1 428 . 1 1 85 85 MET C C 13 174.27 0.4 . 1 . . . . 80 MET C . 17845 1 429 . 1 1 85 85 MET CA C 13 67.33 0.4 . 1 . . . . 80 MET CA . 17845 1 430 . 1 1 85 85 MET CB C 13 5.78 0.4 . 1 . . . . 80 MET CB . 17845 1 431 . 1 1 85 85 MET N N 15 122.78 0.2 . 1 . . . . 80 MET N . 17845 1 432 . 1 1 86 86 ALA H H 1 8.20 0.04 . 1 . . . . 81 ALA H . 17845 1 433 . 1 1 86 86 ALA C C 13 175.11 0.4 . 1 . . . . 81 ALA C . 17845 1 434 . 1 1 86 86 ALA CA C 13 51.74 0.4 . 1 . . . . 81 ALA CA . 17845 1 435 . 1 1 86 86 ALA CB C 13 17.21 0.4 . 1 . . . . 81 ALA CB . 17845 1 436 . 1 1 86 86 ALA N N 15 138.99 0.2 . 1 . . . . 81 ALA N . 17845 1 437 . 1 1 87 87 PHE H H 1 8.70 0.04 . 1 . . . . 82 PHE H . 17845 1 438 . 1 1 87 87 PHE CA C 13 58.05 0.4 . 1 . . . . 82 PHE CA . 17845 1 439 . 1 1 87 87 PHE CB C 13 42.99 0.4 . 1 . . . . 82 PHE CB . 17845 1 440 . 1 1 87 87 PHE N N 15 122.75 0.2 . 1 . . . . 82 PHE N . 17845 1 441 . 1 1 88 88 GLY C C 13 173.67 0.4 . 1 . . . . 83 GLY C . 17845 1 442 . 1 1 88 88 GLY CA C 13 46.91 0.4 . 1 . . . . 83 GLY CA . 17845 1 443 . 1 1 89 89 GLY H H 1 4.91 0.04 . 1 . . . . 84 GLY H . 17845 1 444 . 1 1 89 89 GLY C C 13 172.23 0.4 . 1 . . . . 84 GLY C . 17845 1 445 . 1 1 89 89 GLY CA C 13 43.71 0.4 . 1 . . . . 84 GLY CA . 17845 1 446 . 1 1 89 89 GLY N N 15 103.57 0.2 . 1 . . . . 84 GLY N . 17845 1 447 . 1 1 90 90 LEU H H 1 8.05 0.04 . 1 . . . . 85 LEU H . 17845 1 448 . 1 1 90 90 LEU C C 13 175.10 0.4 . 1 . . . . 85 LEU C . 17845 1 449 . 1 1 90 90 LEU CA C 13 52.74 0.4 . 1 . . . . 85 LEU CA . 17845 1 450 . 1 1 90 90 LEU CB C 13 42.71 0.4 . 1 . . . . 85 LEU CB . 17845 1 451 . 1 1 90 90 LEU N N 15 122.25 0.2 . 1 . . . . 85 LEU N . 17845 1 452 . 1 1 91 91 LYS H H 1 8.26 0.04 . 1 . . . . 86 LYS H . 17845 1 453 . 1 1 91 91 LYS CA C 13 58.19 0.4 . 1 . . . . 86 LYS CA . 17845 1 454 . 1 1 91 91 LYS CB C 13 32.74 0.4 . 1 . . . . 86 LYS CB . 17845 1 455 . 1 1 91 91 LYS N N 15 122.99 0.2 . 1 . . . . 86 LYS N . 17845 1 456 . 1 1 92 92 LYS H H 1 8.74 0.04 . 1 . . . . 87 LYS H . 17845 1 457 . 1 1 92 92 LYS C C 13 176.89 0.4 . 1 . . . . 87 LYS C . 17845 1 458 . 1 1 92 92 LYS CA C 13 55.87 0.4 . 1 . . . . 87 LYS CA . 17845 1 459 . 1 1 92 92 LYS CB C 13 32.22 0.4 . 1 . . . . 87 LYS CB . 17845 1 460 . 1 1 92 92 LYS N N 15 119.93 0.2 . 1 . . . . 87 LYS N . 17845 1 461 . 1 1 93 93 GLU H H 1 8.87 0.04 . 1 . . . . 88 GLU H . 17845 1 462 . 1 1 93 93 GLU C C 13 177.51 0.4 . 1 . . . . 88 GLU C . 17845 1 463 . 1 1 93 93 GLU CA C 13 60.15 0.4 . 1 . . . . 88 GLU CA . 17845 1 464 . 1 1 93 93 GLU CB C 13 29.68 0.4 . 1 . . . . 88 GLU CB . 17845 1 465 . 1 1 93 93 GLU N N 15 129.23 0.2 . 1 . . . . 88 GLU N . 17845 1 466 . 1 1 94 94 LYS H H 1 8.59 0.04 . 1 . . . . 89 LYS H . 17845 1 467 . 1 1 94 94 LYS C C 13 177.77 0.4 . 1 . . . . 89 LYS C . 17845 1 468 . 1 1 94 94 LYS CA C 13 59.57 0.4 . 1 . . . . 89 LYS CA . 17845 1 469 . 1 1 94 94 LYS CB C 13 32.43 0.4 . 1 . . . . 89 LYS CB . 17845 1 470 . 1 1 94 94 LYS N N 15 116.83 0.2 . 1 . . . . 89 LYS N . 17845 1 471 . 1 1 95 95 ASP H H 1 6.24 0.04 . 1 . . . . 90 ASP H . 17845 1 472 . 1 1 95 95 ASP C C 13 177.86 0.4 . 1 . . . . 90 ASP C . 17845 1 473 . 1 1 95 95 ASP CA C 13 56.72 0.4 . 1 . . . . 90 ASP CA . 17845 1 474 . 1 1 95 95 ASP CB C 13 40.05 0.4 . 1 . . . . 90 ASP CB . 17845 1 475 . 1 1 95 95 ASP N N 15 115.69 0.2 . 1 . . . . 90 ASP N . 17845 1 476 . 1 1 96 96 ARG H H 1 7.25 0.04 . 1 . . . . 91 ARG H . 17845 1 477 . 1 1 96 96 ARG C C 13 177.51 0.4 . 1 . . . . 91 ARG C . 17845 1 478 . 1 1 96 96 ARG CA C 13 61.22 0.4 . 1 . . . . 91 ARG CA . 17845 1 479 . 1 1 96 96 ARG CB C 13 30.19 0.4 . 1 . . . . 91 ARG CB . 17845 1 480 . 1 1 96 96 ARG N N 15 118.05 0.2 . 1 . . . . 91 ARG N . 17845 1 481 . 1 1 97 97 ASN H H 1 8.53 0.04 . 1 . . . . 92 ASN H . 17845 1 482 . 1 1 97 97 ASN HD21 H 1 7.10 0.04 . 2 . . . . 92 ASN HD21 . 17845 1 483 . 1 1 97 97 ASN HD22 H 1 7.13 0.04 . 2 . . . . 92 ASN HD22 . 17845 1 484 . 1 1 97 97 ASN C C 13 179.66 0.4 . 1 . . . . 92 ASN C . 17845 1 485 . 1 1 97 97 ASN CA C 13 55.93 0.4 . 1 . . . . 92 ASN CA . 17845 1 486 . 1 1 97 97 ASN CB C 13 37.02 0.4 . 1 . . . . 92 ASN CB . 17845 1 487 . 1 1 97 97 ASN CG C 13 175.59 0.4 . 1 . . . . 92 ASN CG . 17845 1 488 . 1 1 97 97 ASN N N 15 118.00 0.2 . 1 . . . . 92 ASN N . 17845 1 489 . 1 1 97 97 ASN ND2 N 15 110.46 0.2 . 1 . . . . 92 ASN ND2 . 17845 1 490 . 1 1 98 98 ASP H H 1 8.51 0.04 . 1 . . . . 93 ASP H . 17845 1 491 . 1 1 98 98 ASP C C 13 177.62 0.4 . 1 . . . . 93 ASP C . 17845 1 492 . 1 1 98 98 ASP CA C 13 58.82 0.4 . 1 . . . . 93 ASP CA . 17845 1 493 . 1 1 98 98 ASP CB C 13 39.92 0.4 . 1 . . . . 93 ASP CB . 17845 1 494 . 1 1 98 98 ASP N N 15 125.49 0.2 . 1 . . . . 93 ASP N . 17845 1 495 . 1 1 99 99 LEU H H 1 8.19 0.04 . 1 . . . . 94 LEU H . 17845 1 496 . 1 1 99 99 LEU CA C 13 58.60 0.4 . 1 . . . . 94 LEU CA . 17845 1 497 . 1 1 99 99 LEU CB C 13 41.22 0.4 . 1 . . . . 94 LEU CB . 17845 1 498 . 1 1 99 99 LEU N N 15 120.45 0.2 . 1 . . . . 94 LEU N . 17845 1 499 . 1 1 100 100 ILE H H 1 8.74 0.04 . 1 . . . . 95 ILE H . 17845 1 500 . 1 1 100 100 ILE C C 13 176.14 0.4 . 1 . . . . 95 ILE C . 17845 1 501 . 1 1 100 100 ILE CA C 13 66.12 0.4 . 1 . . . . 95 ILE CA . 17845 1 502 . 1 1 100 100 ILE CB C 13 37.20 0.4 . 1 . . . . 95 ILE CB . 17845 1 503 . 1 1 100 100 ILE N N 15 119.99 0.2 . 1 . . . . 95 ILE N . 17845 1 504 . 1 1 101 101 THR H H 1 7.97 0.04 . 1 . . . . 96 THR H . 17845 1 505 . 1 1 101 101 THR C C 13 176.87 0.4 . 1 . . . . 96 THR C . 17845 1 506 . 1 1 101 101 THR CA C 13 68.06 0.4 . 1 . . . . 96 THR CA . 17845 1 507 . 1 1 101 101 THR N N 15 117.79 0.2 . 1 . . . . 96 THR N . 17845 1 508 . 1 1 102 102 TYR H H 1 7.63 0.04 . 1 . . . . 97 TYR H . 17845 1 509 . 1 1 102 102 TYR C C 13 176.12 0.4 . 1 . . . . 97 TYR C . 17845 1 510 . 1 1 102 102 TYR CA C 13 61.30 0.4 . 1 . . . . 97 TYR CA . 17845 1 511 . 1 1 102 102 TYR CB C 13 37.89 0.4 . 1 . . . . 97 TYR CB . 17845 1 512 . 1 1 102 102 TYR N N 15 119.65 0.2 . 1 . . . . 97 TYR N . 17845 1 513 . 1 1 103 103 LEU H H 1 9.02 0.04 . 1 . . . . 98 LEU H . 17845 1 514 . 1 1 103 103 LEU C C 13 179.21 0.4 . 1 . . . . 98 LEU C . 17845 1 515 . 1 1 103 103 LEU CA C 13 57.40 0.4 . 1 . . . . 98 LEU CA . 17845 1 516 . 1 1 103 103 LEU CB C 13 42.88 0.4 . 1 . . . . 98 LEU CB . 17845 1 517 . 1 1 103 103 LEU N N 15 120.13 0.2 . 1 . . . . 98 LEU N . 17845 1 518 . 1 1 104 104 LYS H H 1 8.56 0.04 . 1 . . . . 99 LYS H . 17845 1 519 . 1 1 104 104 LYS C C 13 176.92 0.4 . 1 . . . . 99 LYS C . 17845 1 520 . 1 1 104 104 LYS CA C 13 59.01 0.4 . 1 . . . . 99 LYS CA . 17845 1 521 . 1 1 104 104 LYS CB C 13 31.36 0.4 . 1 . . . . 99 LYS CB . 17845 1 522 . 1 1 104 104 LYS N N 15 121.21 0.2 . 1 . . . . 99 LYS N . 17845 1 523 . 1 1 105 105 LYS H H 1 6.47 0.04 . 1 . . . . 100 LYS H . 17845 1 524 . 1 1 105 105 LYS C C 13 178.76 0.4 . 1 . . . . 100 LYS C . 17845 1 525 . 1 1 105 105 LYS CA C 13 57.22 0.4 . 1 . . . . 100 LYS CA . 17845 1 526 . 1 1 105 105 LYS CB C 13 32.43 0.4 . 1 . . . . 100 LYS CB . 17845 1 527 . 1 1 105 105 LYS N N 15 115.66 0.2 . 1 . . . . 100 LYS N . 17845 1 528 . 1 1 106 106 ALA H H 1 8.36 0.04 . 1 . . . . 101 ALA H . 17845 1 529 . 1 1 106 106 ALA C C 13 178.74 0.4 . 1 . . . . 101 ALA C . 17845 1 530 . 1 1 106 106 ALA CA C 13 54.03 0.4 . 1 . . . . 101 ALA CA . 17845 1 531 . 1 1 106 106 ALA CB C 13 18.89 0.4 . 1 . . . . 101 ALA CB . 17845 1 532 . 1 1 106 106 ALA N N 15 119.89 0.2 . 1 . . . . 101 ALA N . 17845 1 533 . 1 1 107 107 THR H H 1 7.44 0.04 . 1 . . . . 102 THR H . 17845 1 534 . 1 1 107 107 THR C C 13 173.56 0.4 . 1 . . . . 102 THR C . 17845 1 535 . 1 1 107 107 THR CA C 13 61.52 0.4 . 1 . . . . 102 THR CA . 17845 1 536 . 1 1 107 107 THR CB C 13 70.17 0.4 . 1 . . . . 102 THR CB . 17845 1 537 . 1 1 107 107 THR N N 15 102.50 0.2 . 1 . . . . 102 THR N . 17845 1 538 . 1 1 108 108 GLU H H 1 6.87 0.04 . 1 . . . . 103 GLU H . 17845 1 539 . 1 1 108 108 GLU CA C 13 58.53 0.4 . 1 . . . . 103 GLU CA . 17845 1 540 . 1 1 108 108 GLU CB C 13 30.57 0.4 . 1 . . . . 103 GLU CB . 17845 1 541 . 1 1 108 108 GLU N N 15 127.28 0.2 . 1 . . . . 103 GLU N . 17845 1 stop_ save_ save_yCc_ox_low_salt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode yCc_ox_low_salt _Assigned_chem_shift_list.Entry_ID 17845 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-15N HSQC' . . . 17845 2 6 '3D NOESY-HSQC' . . . 17845 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU H H 1 8.62 0.04 . 1 . . . . -4 GLU H . 17845 2 2 . 1 1 2 2 GLU N N 15 120.36 0.2 . 1 . . . . -4 GLU N . 17845 2 3 . 1 1 3 3 PHE H H 1 8.64 0.04 . 1 . . . . -3 PHE H . 17845 2 4 . 1 1 3 3 PHE N N 15 124.44 0.2 . 1 . . . . -3 PHE N . 17845 2 5 . 1 1 4 4 LYS H H 1 6.47 0.04 . 1 . . . . -2 LYS H . 17845 2 6 . 1 1 4 4 LYS N N 15 127.63 0.2 . 1 . . . . -2 LYS N . 17845 2 7 . 1 1 5 5 ALA H H 1 7.66 0.04 . 1 . . . . -1 ALA H . 17845 2 8 . 1 1 5 5 ALA N N 15 122.75 0.2 . 1 . . . . -1 ALA N . 17845 2 9 . 1 1 6 6 GLY H H 1 8.09 0.04 . 1 . . . . 1 GLY H . 17845 2 10 . 1 1 6 6 GLY N N 15 110.85 0.2 . 1 . . . . 1 GLY N . 17845 2 11 . 1 1 7 7 SER H H 1 9.37 0.04 . 1 . . . . 2 SER H . 17845 2 12 . 1 1 7 7 SER N N 15 120.10 0.2 . 1 . . . . 2 SER N . 17845 2 13 . 1 1 8 8 ALA H H 1 9.18 0.04 . 1 . . . . 3 ALA H . 17845 2 14 . 1 1 8 8 ALA N N 15 132.03 0.2 . 1 . . . . 3 ALA N . 17845 2 15 . 1 1 9 9 LYS H H 1 8.08 0.04 . 1 . . . . 4 LYS H . 17845 2 16 . 1 1 9 9 LYS N N 15 119.41 0.2 . 1 . . . . 4 LYS N . 17845 2 17 . 1 1 10 10 LYS H H 1 7.63 0.04 . 1 . . . . 5 LYS H . 17845 2 18 . 1 1 10 10 LYS N N 15 120.26 0.2 . 1 . . . . 5 LYS N . 17845 2 19 . 1 1 11 11 GLY H H 1 8.63 0.04 . 1 . . . . 6 GLY H . 17845 2 20 . 1 1 11 11 GLY N N 15 107.71 0.2 . 1 . . . . 6 GLY N . 17845 2 21 . 1 1 12 12 ALA H H 1 7.98 0.04 . 1 . . . . 7 ALA H . 17845 2 22 . 1 1 12 12 ALA N N 15 125.23 0.2 . 1 . . . . 7 ALA N . 17845 2 23 . 1 1 13 13 THR H H 1 7.21 0.04 . 1 . . . . 8 THR H . 17845 2 24 . 1 1 13 13 THR N N 15 116.00 0.2 . 1 . . . . 8 THR N . 17845 2 25 . 1 1 14 14 LEU H H 1 7.85 0.04 . 1 . . . . 9 LEU H . 17845 2 26 . 1 1 14 14 LEU N N 15 123.77 0.2 . 1 . . . . 9 LEU N . 17845 2 27 . 1 1 15 15 PHE H H 1 8.60 0.04 . 1 . . . . 10 PHE H . 17845 2 28 . 1 1 15 15 PHE N N 15 120.39 0.2 . 1 . . . . 10 PHE N . 17845 2 29 . 1 1 16 16 LYS H H 1 8.43 0.04 . 1 . . . . 11 LYS H . 17845 2 30 . 1 1 16 16 LYS N N 15 120.86 0.2 . 1 . . . . 11 LYS N . 17845 2 31 . 1 1 17 17 THR H H 1 7.89 0.04 . 1 . . . . 12 THR H . 17845 2 32 . 1 1 17 17 THR N N 15 107.80 0.2 . 1 . . . . 12 THR N . 17845 2 33 . 1 1 18 18 ARG H H 1 8.20 0.04 . 1 . . . . 13 ARG H . 17845 2 34 . 1 1 18 18 ARG N N 15 116.15 0.2 . 1 . . . . 13 ARG N . 17845 2 35 . 1 1 19 19 CYS H H 1 7.89 0.04 . 1 . . . . 14 CYS H . 17845 2 36 . 1 1 19 19 CYS N N 15 114.67 0.2 . 1 . . . . 14 CYS N . 17845 2 37 . 1 1 20 20 LEU H H 1 8.02 0.04 . 1 . . . . 15 LEU H . 17845 2 38 . 1 1 20 20 LEU N N 15 123.49 0.2 . 1 . . . . 15 LEU N . 17845 2 39 . 1 1 21 21 GLN H H 1 9.98 0.04 . 1 . . . . 16 GLN H . 17845 2 40 . 1 1 21 21 GLN HE21 H 1 6.88 0.04 . 2 . . . . 16 GLN HE21 . 17845 2 41 . 1 1 21 21 GLN HE22 H 1 7.58 0.04 . 2 . . . . 16 GLN HE22 . 17845 2 42 . 1 1 21 21 GLN N N 15 117.87 0.2 . 1 . . . . 16 GLN N . 17845 2 43 . 1 1 21 21 GLN NE2 N 15 111.26 0.2 . 1 . . . . 16 GLN NE2 . 17845 2 44 . 1 1 22 22 CYS H H 1 9.73 0.04 . 1 . . . . 17 CYS H . 17845 2 45 . 1 1 22 22 CYS N N 15 113.87 0.2 . 1 . . . . 17 CYS N . 17845 2 46 . 1 1 23 23 HIS H H 1 10.99 0.04 . 1 . . . . 18 HIS H . 17845 2 47 . 1 1 23 23 HIS N N 15 120.02 0.2 . 1 . . . . 18 HIS N . 17845 2 48 . 1 1 24 24 THR H H 1 10.12 0.04 . 1 . . . . 19 THR H . 17845 2 49 . 1 1 24 24 THR N N 15 110.61 0.2 . 1 . . . . 19 THR N . 17845 2 50 . 1 1 25 25 VAL H H 1 8.50 0.04 . 1 . . . . 20 VAL H . 17845 2 51 . 1 1 25 25 VAL N N 15 110.13 0.2 . 1 . . . . 20 VAL N . 17845 2 52 . 1 1 26 26 GLU H H 1 9.56 0.04 . 1 . . . . 21 GLU H . 17845 2 53 . 1 1 26 26 GLU N N 15 120.88 0.2 . 1 . . . . 21 GLU N . 17845 2 54 . 1 1 27 27 LYS H H 1 8.97 0.04 . 1 . . . . 22 LYS H . 17845 2 55 . 1 1 27 27 LYS N N 15 125.94 0.2 . 1 . . . . 22 LYS N . 17845 2 56 . 1 1 28 28 GLY H H 1 9.50 0.04 . 1 . . . . 23 GLY H . 17845 2 57 . 1 1 28 28 GLY N N 15 118.39 0.2 . 1 . . . . 23 GLY N . 17845 2 58 . 1 1 29 29 GLY H H 1 8.23 0.04 . 1 . . . . 24 GLY H . 17845 2 59 . 1 1 29 29 GLY N N 15 108.68 0.2 . 1 . . . . 24 GLY N . 17845 2 60 . 1 1 31 31 HIS H H 1 8.75 0.04 . 1 . . . . 26 HIS H . 17845 2 61 . 1 1 31 31 HIS N N 15 121.51 0.2 . 1 . . . . 26 HIS N . 17845 2 62 . 1 1 32 32 LYS H H 1 8.30 0.04 . 1 . . . . 27 LYS H . 17845 2 63 . 1 1 32 32 LYS N N 15 125.79 0.2 . 1 . . . . 27 LYS N . 17845 2 64 . 1 1 33 33 VAL H H 1 7.51 0.04 . 1 . . . . 28 VAL H . 17845 2 65 . 1 1 33 33 VAL N N 15 121.96 0.2 . 1 . . . . 28 VAL N . 17845 2 66 . 1 1 34 34 GLY H H 1 7.48 0.04 . 1 . . . . 29 GLY H . 17845 2 67 . 1 1 34 34 GLY N N 15 102.91 0.2 . 1 . . . . 29 GLY N . 17845 2 68 . 1 1 36 36 ASN H H 1 11.69 0.04 . 1 . . . . 31 ASN H . 17845 2 69 . 1 1 36 36 ASN HD21 H 1 8.13 0.04 . 2 . . . . 31 ASN HD21 . 17845 2 70 . 1 1 36 36 ASN HD22 H 1 8.78 0.04 . 2 . . . . 31 ASN HD22 . 17845 2 71 . 1 1 36 36 ASN N N 15 127.75 0.2 . 1 . . . . 31 ASN N . 17845 2 72 . 1 1 36 36 ASN ND2 N 15 116.00 0.2 . 1 . . . . 31 ASN ND2 . 17845 2 73 . 1 1 37 37 LEU H H 1 9.47 0.04 . 1 . . . . 32 LEU H . 17845 2 74 . 1 1 37 37 LEU N N 15 122.27 0.2 . 1 . . . . 32 LEU N . 17845 2 75 . 1 1 38 38 HIS H H 1 8.13 0.04 . 1 . . . . 33 HIS H . 17845 2 76 . 1 1 38 38 HIS N N 15 119.31 0.2 . 1 . . . . 33 HIS N . 17845 2 77 . 1 1 39 39 GLY H H 1 9.23 0.04 . 1 . . . . 34 GLY H . 17845 2 78 . 1 1 39 39 GLY N N 15 116.29 0.2 . 1 . . . . 34 GLY N . 17845 2 79 . 1 1 40 40 ILE H H 1 7.14 0.04 . 1 . . . . 35 ILE H . 17845 2 80 . 1 1 40 40 ILE N N 15 116.27 0.2 . 1 . . . . 35 ILE N . 17845 2 81 . 1 1 41 41 PHE H H 1 7.99 0.04 . 1 . . . . 36 PHE H . 17845 2 82 . 1 1 41 41 PHE N N 15 116.61 0.2 . 1 . . . . 36 PHE N . 17845 2 83 . 1 1 42 42 GLY H H 1 8.80 0.04 . 1 . . . . 37 GLY H . 17845 2 84 . 1 1 42 42 GLY N N 15 110.53 0.2 . 1 . . . . 37 GLY N . 17845 2 85 . 1 1 43 43 ARG H H 1 7.94 0.04 . 1 . . . . 38 ARG H . 17845 2 86 . 1 1 43 43 ARG N N 15 121.37 0.2 . 1 . . . . 38 ARG N . 17845 2 87 . 1 1 44 44 HIS H H 1 8.17 0.04 . 1 . . . . 39 HIS H . 17845 2 88 . 1 1 44 44 HIS N N 15 117.92 0.2 . 1 . . . . 39 HIS N . 17845 2 89 . 1 1 45 45 SER H H 1 8.66 0.04 . 1 . . . . 40 SER H . 17845 2 90 . 1 1 45 45 SER N N 15 116.68 0.2 . 1 . . . . 40 SER N . 17845 2 91 . 1 1 46 46 GLY H H 1 8.93 0.04 . 1 . . . . 41 GLY H . 17845 2 92 . 1 1 46 46 GLY N N 15 109.89 0.2 . 1 . . . . 41 GLY N . 17845 2 93 . 1 1 47 47 GLN H H 1 7.84 0.04 . 1 . . . . 42 GLN H . 17845 2 94 . 1 1 47 47 GLN HE21 H 1 6.76 0.04 . 2 . . . . 42 GLN HE21 . 17845 2 95 . 1 1 47 47 GLN HE22 H 1 7.29 0.04 . 2 . . . . 42 GLN HE22 . 17845 2 96 . 1 1 47 47 GLN N N 15 113.19 0.2 . 1 . . . . 42 GLN N . 17845 2 97 . 1 1 47 47 GLN NE2 N 15 112.31 0.2 . 1 . . . . 42 GLN NE2 . 17845 2 98 . 1 1 48 48 ALA H H 1 8.11 0.04 . 1 . . . . 43 ALA H . 17845 2 99 . 1 1 48 48 ALA N N 15 124.61 0.2 . 1 . . . . 43 ALA N . 17845 2 100 . 1 1 49 49 GLU H H 1 8.81 0.04 . 1 . . . . 44 GLU H . 17845 2 101 . 1 1 49 49 GLU N N 15 125.54 0.2 . 1 . . . . 44 GLU N . 17845 2 102 . 1 1 50 50 GLY H H 1 9.06 0.04 . 1 . . . . 45 GLY H . 17845 2 103 . 1 1 50 50 GLY N N 15 113.56 0.2 . 1 . . . . 45 GLY N . 17845 2 104 . 1 1 51 51 TYR H H 1 6.94 0.04 . 1 . . . . 46 TYR H . 17845 2 105 . 1 1 51 51 TYR N N 15 119.64 0.2 . 1 . . . . 46 TYR N . 17845 2 106 . 1 1 52 52 SER H H 1 6.45 0.04 . 1 . . . . 47 SER H . 17845 2 107 . 1 1 52 52 SER N N 15 122.33 0.2 . 1 . . . . 47 SER N . 17845 2 108 . 1 1 53 53 TYR H H 1 7.70 0.04 . 1 . . . . 48 TYR H . 17845 2 109 . 1 1 53 53 TYR N N 15 125.03 0.2 . 1 . . . . 48 TYR N . 17845 2 110 . 1 1 54 54 THR H H 1 9.62 0.04 . 1 . . . . 49 THR H . 17845 2 111 . 1 1 54 54 THR N N 15 112.35 0.2 . 1 . . . . 49 THR N . 17845 2 112 . 1 1 55 55 ASP H H 1 8.61 0.04 . 1 . . . . 50 ASP H . 17845 2 113 . 1 1 55 55 ASP N N 15 120.98 0.2 . 1 . . . . 50 ASP N . 17845 2 114 . 1 1 56 56 ALA H H 1 8.00 0.04 . 1 . . . . 51 ALA H . 17845 2 115 . 1 1 56 56 ALA N N 15 119.63 0.2 . 1 . . . . 51 ALA N . 17845 2 116 . 1 1 57 57 ASN H H 1 8.33 0.04 . 1 . . . . 52 ASN H . 17845 2 117 . 1 1 57 57 ASN HD21 H 1 7.06 0.04 . 2 . . . . 52 ASN HD21 . 17845 2 118 . 1 1 57 57 ASN HD22 H 1 7.38 0.04 . 2 . . . . 52 ASN HD22 . 17845 2 119 . 1 1 57 57 ASN N N 15 117.93 0.2 . 1 . . . . 52 ASN N . 17845 2 120 . 1 1 57 57 ASN ND2 N 15 109.34 0.2 . 1 . . . . 52 ASN ND2 . 17845 2 121 . 1 1 58 58 ILE H H 1 7.62 0.04 . 1 . . . . 53 ILE H . 17845 2 122 . 1 1 58 58 ILE N N 15 121.10 0.2 . 1 . . . . 53 ILE N . 17845 2 123 . 1 1 59 59 LYS H H 1 9.02 0.04 . 1 . . . . 54 LYS H . 17845 2 124 . 1 1 59 59 LYS N N 15 119.25 0.2 . 1 . . . . 54 LYS N . 17845 2 125 . 1 1 60 60 LYS H H 1 7.38 0.04 . 1 . . . . 55 LYS H . 17845 2 126 . 1 1 60 60 LYS N N 15 118.63 0.2 . 1 . . . . 55 LYS N . 17845 2 127 . 1 1 61 61 ASN H H 1 7.28 0.04 . 1 . . . . 56 ASN H . 17845 2 128 . 1 1 61 61 ASN HD21 H 1 6.47 0.04 . 2 . . . . 56 ASN HD21 . 17845 2 129 . 1 1 61 61 ASN HD22 H 1 7.50 0.04 . 2 . . . . 56 ASN HD22 . 17845 2 130 . 1 1 61 61 ASN N N 15 112.32 0.2 . 1 . . . . 56 ASN N . 17845 2 131 . 1 1 61 61 ASN ND2 N 15 109.47 0.2 . 1 . . . . 56 ASN ND2 . 17845 2 132 . 1 1 62 62 VAL H H 1 7.27 0.04 . 1 . . . . 57 VAL H . 17845 2 133 . 1 1 62 62 VAL N N 15 114.38 0.2 . 1 . . . . 57 VAL N . 17845 2 134 . 1 1 63 63 LEU H H 1 8.25 0.04 . 1 . . . . 58 LEU H . 17845 2 135 . 1 1 63 63 LEU N N 15 127.45 0.2 . 1 . . . . 58 LEU N . 17845 2 136 . 1 1 64 64 TRP H H 1 7.91 0.04 . 1 . . . . 59 TRP H . 17845 2 137 . 1 1 64 64 TRP N N 15 127.90 0.2 . 1 . . . . 59 TRP N . 17845 2 138 . 1 1 65 65 ASP H H 1 9.84 0.04 . 1 . . . . 60 ASP H . 17845 2 139 . 1 1 65 65 ASP N N 15 125.61 0.2 . 1 . . . . 60 ASP N . 17845 2 140 . 1 1 66 66 GLU H H 1 10.05 0.04 . 1 . . . . 61 GLU H . 17845 2 141 . 1 1 66 66 GLU N N 15 116.94 0.2 . 1 . . . . 61 GLU N . 17845 2 142 . 1 1 67 67 ASN H H 1 8.16 0.04 . 1 . . . . 62 ASN H . 17845 2 143 . 1 1 67 67 ASN HD21 H 1 7.10 0.04 . 2 . . . . 62 ASN HD21 . 17845 2 144 . 1 1 67 67 ASN HD22 H 1 7.74 0.04 . 2 . . . . 62 ASN HD22 . 17845 2 145 . 1 1 67 67 ASN N N 15 116.00 0.2 . 1 . . . . 62 ASN N . 17845 2 146 . 1 1 67 67 ASN ND2 N 15 113.89 0.2 . 1 . . . . 62 ASN ND2 . 17845 2 147 . 1 1 68 68 ASN H H 1 9.44 0.04 . 1 . . . . 63 ASN H . 17845 2 148 . 1 1 68 68 ASN HD21 H 1 6.99 0.04 . 2 . . . . 63 ASN HD21 . 17845 2 149 . 1 1 68 68 ASN HD22 H 1 7.37 0.04 . 2 . . . . 63 ASN HD22 . 17845 2 150 . 1 1 68 68 ASN N N 15 122.13 0.2 . 1 . . . . 63 ASN N . 17845 2 151 . 1 1 68 68 ASN ND2 N 15 110.36 0.2 . 1 . . . . 63 ASN ND2 . 17845 2 152 . 1 1 69 69 MET H H 1 8.73 0.04 . 1 . . . . 64 MET H . 17845 2 153 . 1 1 69 69 MET N N 15 121.51 0.2 . 1 . . . . 64 MET N . 17845 2 154 . 1 1 70 70 SER H H 1 7.48 0.04 . 1 . . . . 65 SER H . 17845 2 155 . 1 1 70 70 SER N N 15 113.97 0.2 . 1 . . . . 65 SER N . 17845 2 156 . 1 1 71 71 GLU H H 1 7.65 0.04 . 1 . . . . 66 GLU H . 17845 2 157 . 1 1 71 71 GLU N N 15 121.20 0.2 . 1 . . . . 66 GLU N . 17845 2 158 . 1 1 72 72 TYR H H 1 8.39 0.04 . 1 . . . . 67 TYR H . 17845 2 159 . 1 1 72 72 TYR N N 15 122.40 0.2 . 1 . . . . 67 TYR N . 17845 2 160 . 1 1 73 73 LEU H H 1 8.10 0.04 . 1 . . . . 68 LEU H . 17845 2 161 . 1 1 73 73 LEU N N 15 112.95 0.2 . 1 . . . . 68 LEU N . 17845 2 162 . 1 1 74 74 THR H H 1 7.40 0.04 . 1 . . . . 69 THR H . 17845 2 163 . 1 1 74 74 THR N N 15 116.02 0.2 . 1 . . . . 69 THR N . 17845 2 164 . 1 1 75 75 ASN H H 1 6.80 0.04 . 1 . . . . 70 ASN H . 17845 2 165 . 1 1 75 75 ASN HD21 H 1 7.05 0.04 . 2 . . . . 70 ASN HD21 . 17845 2 166 . 1 1 75 75 ASN HD22 H 1 7.90 0.04 . 2 . . . . 70 ASN HD22 . 17845 2 167 . 1 1 75 75 ASN N N 15 109.01 0.2 . 1 . . . . 70 ASN N . 17845 2 168 . 1 1 75 75 ASN ND2 N 15 111.98 0.2 . 1 . . . . 70 ASN ND2 . 17845 2 169 . 1 1 77 77 LYS H H 1 9.35 0.04 . 1 . . . . 72 LYS H . 17845 2 170 . 1 1 77 77 LYS N N 15 115.14 0.2 . 1 . . . . 72 LYS N . 17845 2 171 . 1 1 78 78 LYS H H 1 7.84 0.04 . 1 . . . . 73 LYS H . 17845 2 172 . 1 1 78 78 LYS N N 15 118.91 0.2 . 1 . . . . 73 LYS N . 17845 2 173 . 1 1 79 79 TYR H H 1 8.26 0.04 . 1 . . . . 74 TYR H . 17845 2 174 . 1 1 79 79 TYR N N 15 120.71 0.2 . 1 . . . . 74 TYR N . 17845 2 175 . 1 1 80 80 ILE H H 1 9.46 0.04 . 1 . . . . 75 ILE H . 17845 2 176 . 1 1 80 80 ILE N N 15 115.10 0.2 . 1 . . . . 75 ILE N . 17845 2 177 . 1 1 82 82 GLY H H 1 9.31 0.04 . 1 . . . . 77 GLY H . 17845 2 178 . 1 1 82 82 GLY N N 15 111.85 0.2 . 1 . . . . 77 GLY N . 17845 2 179 . 1 1 83 83 THR H H 1 9.07 0.04 . 1 . . . . 78 THR H . 17845 2 180 . 1 1 83 83 THR N N 15 115.43 0.2 . 1 . . . . 78 THR N . 17845 2 181 . 1 1 84 84 LYS H H 1 8.09 0.04 . 1 . . . . 79 LYS H . 17845 2 182 . 1 1 84 84 LYS N N 15 122.93 0.2 . 1 . . . . 79 LYS N . 17845 2 183 . 1 1 85 85 MET H H 1 8.83 0.04 . 1 . . . . 80 MET H . 17845 2 184 . 1 1 85 85 MET N N 15 122.91 0.2 . 1 . . . . 80 MET N . 17845 2 185 . 1 1 86 86 ALA H H 1 8.20 0.04 . 1 . . . . 81 ALA H . 17845 2 186 . 1 1 86 86 ALA N N 15 139.06 0.2 . 1 . . . . 81 ALA N . 17845 2 187 . 1 1 87 87 PHE H H 1 8.68 0.04 . 1 . . . . 82 PHE H . 17845 2 188 . 1 1 87 87 PHE N N 15 122.86 0.2 . 1 . . . . 82 PHE N . 17845 2 189 . 1 1 90 90 LEU H H 1 8.05 0.04 . 1 . . . . 85 LEU H . 17845 2 190 . 1 1 90 90 LEU N N 15 122.41 0.2 . 1 . . . . 85 LEU N . 17845 2 191 . 1 1 91 91 LYS H H 1 8.38 0.04 . 1 . . . . 86 LYS H . 17845 2 192 . 1 1 91 91 LYS N N 15 122.98 0.2 . 1 . . . . 86 LYS N . 17845 2 193 . 1 1 92 92 LYS H H 1 8.65 0.04 . 1 . . . . 87 LYS H . 17845 2 194 . 1 1 92 92 LYS N N 15 119.96 0.2 . 1 . . . . 87 LYS N . 17845 2 195 . 1 1 93 93 GLU H H 1 8.84 0.04 . 1 . . . . 88 GLU H . 17845 2 196 . 1 1 93 93 GLU N N 15 129.34 0.2 . 1 . . . . 88 GLU N . 17845 2 197 . 1 1 94 94 LYS H H 1 8.65 0.04 . 1 . . . . 89 LYS H . 17845 2 198 . 1 1 94 94 LYS N N 15 116.71 0.2 . 1 . . . . 89 LYS N . 17845 2 199 . 1 1 95 95 ASP H H 1 6.23 0.04 . 1 . . . . 90 ASP H . 17845 2 200 . 1 1 95 95 ASP N N 15 115.75 0.2 . 1 . . . . 90 ASP N . 17845 2 201 . 1 1 96 96 ARG H H 1 7.24 0.04 . 1 . . . . 91 ARG H . 17845 2 202 . 1 1 96 96 ARG N N 15 118.06 0.2 . 1 . . . . 91 ARG N . 17845 2 203 . 1 1 97 97 ASN H H 1 8.51 0.04 . 1 . . . . 92 ASN H . 17845 2 204 . 1 1 97 97 ASN HD21 H 1 7.09 0.04 . 2 . . . . 92 ASN HD21 . 17845 2 205 . 1 1 97 97 ASN HD22 H 1 7.13 0.04 . 2 . . . . 92 ASN HD22 . 17845 2 206 . 1 1 97 97 ASN N N 15 118.04 0.2 . 1 . . . . 92 ASN N . 17845 2 207 . 1 1 97 97 ASN ND2 N 15 110.49 0.2 . 1 . . . . 92 ASN ND2 . 17845 2 208 . 1 1 98 98 ASP H H 1 8.51 0.04 . 1 . . . . 93 ASP H . 17845 2 209 . 1 1 98 98 ASP N N 15 125.50 0.2 . 1 . . . . 93 ASP N . 17845 2 210 . 1 1 99 99 LEU H H 1 8.18 0.04 . 1 . . . . 94 LEU H . 17845 2 211 . 1 1 99 99 LEU N N 15 120.52 0.2 . 1 . . . . 94 LEU N . 17845 2 212 . 1 1 100 100 ILE H H 1 8.72 0.04 . 1 . . . . 95 ILE H . 17845 2 213 . 1 1 100 100 ILE N N 15 120.07 0.2 . 1 . . . . 95 ILE N . 17845 2 214 . 1 1 101 101 THR H H 1 7.96 0.04 . 1 . . . . 96 THR H . 17845 2 215 . 1 1 101 101 THR N N 15 117.81 0.2 . 1 . . . . 96 THR N . 17845 2 216 . 1 1 102 102 TYR H H 1 7.62 0.04 . 1 . . . . 97 TYR H . 17845 2 217 . 1 1 102 102 TYR N N 15 119.69 0.2 . 1 . . . . 97 TYR N . 17845 2 218 . 1 1 103 103 LEU H H 1 9.02 0.04 . 1 . . . . 98 LEU H . 17845 2 219 . 1 1 103 103 LEU N N 15 120.15 0.2 . 1 . . . . 98 LEU N . 17845 2 220 . 1 1 104 104 LYS H H 1 8.56 0.04 . 1 . . . . 99 LYS H . 17845 2 221 . 1 1 104 104 LYS N N 15 121.26 0.2 . 1 . . . . 99 LYS N . 17845 2 222 . 1 1 105 105 LYS H H 1 6.46 0.04 . 1 . . . . 100 LYS H . 17845 2 223 . 1 1 105 105 LYS N N 15 115.64 0.2 . 1 . . . . 100 LYS N . 17845 2 224 . 1 1 106 106 ALA H H 1 8.36 0.04 . 1 . . . . 101 ALA H . 17845 2 225 . 1 1 106 106 ALA N N 15 119.93 0.2 . 1 . . . . 101 ALA N . 17845 2 226 . 1 1 107 107 THR H H 1 7.43 0.04 . 1 . . . . 102 THR H . 17845 2 227 . 1 1 107 107 THR N N 15 102.68 0.2 . 1 . . . . 102 THR N . 17845 2 228 . 1 1 108 108 GLU H H 1 6.87 0.04 . 1 . . . . 103 GLU H . 17845 2 229 . 1 1 108 108 GLU N N 15 127.33 0.2 . 1 . . . . 103 GLU N . 17845 2 stop_ save_