data_17846 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17846 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of reduced 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. . 17846 2 Karen 'Van de Water' . . . 17846 3 Sophie Vanwetswinkel . . . 17846 4 Nico 'van Nuland' . 'A. J.' . 17846 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17846 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 312 17846 '15N chemical shifts' 221 17846 '1H chemical shifts' 238 17846 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 . 17846 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17845 yCc 17846 BMRB 17847 hCc 17846 BMRB 17848 hCc 17846 BMRB 345 'proton assignements' 17846 BMRB 922 'proton assignements' 17846 PDB 1YCC 'X-ray structure' 17846 PDB 1YFC 'NMR structure' 17846 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17846 _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. . 17846 1 2 Sophie Vanwetswinkel . . . 17846 1 3 Karen 'Van de Water' . . . 17846 1 4 Nico 'van Nuland' . 'A. J.' . 17846 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17846 _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 no _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 . . . 17846 1 2 HEC 2 $HEC A . no native no no . . . 17846 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 17846 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 17846 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 17846 1 . 2 1 1 CYS 22 22 HG 1 17 CYS HG 17846 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 345 . . 'solution NMR' . . 'proton assignments' 17846 1 yes BMRB 922 . . 'solution NMR' . . 'proton assignments' 17846 1 yes PDB 1YCC . . X-ray . . 'X-ray structure' 17846 1 yes PDB 1YFC . . 'solution NMR' . . 'NMR structure' 17846 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 17846 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_yCc _Entity.Sf_category entity _Entity.Sf_framecode yCc _Entity.Entry_ID 17846 _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 no _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 . . . . 17846 1 2 no BMRB 15301 . Cytc . . . . . 99.07 108 99.07 99.07 1.95e-71 . . . . 17846 1 3 no BMRB 1719 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17846 1 4 no BMRB 1720 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17846 1 5 no BMRB 17845 . yCc . . . . . 100.00 108 100.00 100.00 3.51e-73 . . . . 17846 1 6 no BMRB 17903 . Iso-1-cytochrome . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17846 1 7 no BMRB 17904 . Iso-1-cytochrome . . . . . 99.07 108 98.13 98.13 2.82e-70 . . . . 17846 1 8 no BMRB 190 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17846 1 9 no BMRB 19638 . entity_1 . . . . . 99.07 108 98.13 99.07 5.15e-71 . . . . 17846 1 10 no BMRB 345 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17846 1 11 no BMRB 346 . "cytochrome c" . . . . . 99.07 108 97.20 97.20 5.14e-69 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 1 27 no PDB 1KYO . "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" . . . . . 99.07 108 98.13 98.13 8.60e-71 . . . . 17846 1 28 no PDB 1LMS . "Structural Model For An Alkaline Form Of Ferricytochrome C" . . . . . 99.07 108 98.13 98.13 4.23e-71 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 1 46 no PDB 2MHM . "Solution Structure Of Cytochrome C Y67h" . . . . . 99.07 108 98.13 99.07 5.15e-71 . . . . 17846 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 . . . . 17846 1 48 no PDB 2ORL . "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" . . . . . 99.07 108 100.00 100.00 1.81e-72 . . . . 17846 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 . . . . 17846 1 50 no PDB 2YCC . "Oxidation State-Dependent Conformational Changes In Cytochrome C" . . . . . 99.07 108 99.07 99.07 1.00e-71 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 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 . . . . 17846 1 57 no DBJ GAA24396 . "K7_Cyc1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 58 no EMBL CAA24605 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 59 no EMBL CAA89576 . "CYC1 [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 60 no EMBL CAY80764 . "Cyc1p [Saccharomyces cerevisiae EC1118]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 61 no GB AAA62856 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 62 no GB AAA88751 . "ORF; putative, partial [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 63 no GB AAB59344 . "iso-1-cytochrome c [Saccharomyces cerevisiae]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 64 no GB AHY79034 . "Cyc1p [Saccharomyces cerevisiae YJM993]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 65 no GB AJP39735 . "Cyc1p [Saccharomyces cerevisiae YJM1078]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 66 no PRF 1409323A . "CYC1 locus" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 67 no REF NP_012582 . "cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 68 no SP P00044 . "RecName: Full=Cytochrome c iso-1" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 69 no TPG DAA08835 . "TPA: cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" . . . . . 99.07 109 99.07 99.07 1.58e-71 . . . . 17846 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transfer' 17846 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 . 17846 1 2 -4 GLU . 17846 1 3 -3 PHE . 17846 1 4 -2 LYS . 17846 1 5 -1 ALA . 17846 1 6 1 GLY . 17846 1 7 2 SER . 17846 1 8 3 ALA . 17846 1 9 4 LYS . 17846 1 10 5 LYS . 17846 1 11 6 GLY . 17846 1 12 7 ALA . 17846 1 13 8 THR . 17846 1 14 9 LEU . 17846 1 15 10 PHE . 17846 1 16 11 LYS . 17846 1 17 12 THR . 17846 1 18 13 ARG . 17846 1 19 14 CYS . 17846 1 20 15 LEU . 17846 1 21 16 GLN . 17846 1 22 17 CYS . 17846 1 23 18 HIS . 17846 1 24 19 THR . 17846 1 25 20 VAL . 17846 1 26 21 GLU . 17846 1 27 22 LYS . 17846 1 28 23 GLY . 17846 1 29 24 GLY . 17846 1 30 25 PRO . 17846 1 31 26 HIS . 17846 1 32 27 LYS . 17846 1 33 28 VAL . 17846 1 34 29 GLY . 17846 1 35 30 PRO . 17846 1 36 31 ASN . 17846 1 37 32 LEU . 17846 1 38 33 HIS . 17846 1 39 34 GLY . 17846 1 40 35 ILE . 17846 1 41 36 PHE . 17846 1 42 37 GLY . 17846 1 43 38 ARG . 17846 1 44 39 HIS . 17846 1 45 40 SER . 17846 1 46 41 GLY . 17846 1 47 42 GLN . 17846 1 48 43 ALA . 17846 1 49 44 GLU . 17846 1 50 45 GLY . 17846 1 51 46 TYR . 17846 1 52 47 SER . 17846 1 53 48 TYR . 17846 1 54 49 THR . 17846 1 55 50 ASP . 17846 1 56 51 ALA . 17846 1 57 52 ASN . 17846 1 58 53 ILE . 17846 1 59 54 LYS . 17846 1 60 55 LYS . 17846 1 61 56 ASN . 17846 1 62 57 VAL . 17846 1 63 58 LEU . 17846 1 64 59 TRP . 17846 1 65 60 ASP . 17846 1 66 61 GLU . 17846 1 67 62 ASN . 17846 1 68 63 ASN . 17846 1 69 64 MET . 17846 1 70 65 SER . 17846 1 71 66 GLU . 17846 1 72 67 TYR . 17846 1 73 68 LEU . 17846 1 74 69 THR . 17846 1 75 70 ASN . 17846 1 76 71 PRO . 17846 1 77 72 LYS . 17846 1 78 73 LYS . 17846 1 79 74 TYR . 17846 1 80 75 ILE . 17846 1 81 76 PRO . 17846 1 82 77 GLY . 17846 1 83 78 THR . 17846 1 84 79 LYS . 17846 1 85 80 MET . 17846 1 86 81 ALA . 17846 1 87 82 PHE . 17846 1 88 83 GLY . 17846 1 89 84 GLY . 17846 1 90 85 LEU . 17846 1 91 86 LYS . 17846 1 92 87 LYS . 17846 1 93 88 GLU . 17846 1 94 89 LYS . 17846 1 95 90 ASP . 17846 1 96 91 ARG . 17846 1 97 92 ASN . 17846 1 98 93 ASP . 17846 1 99 94 LEU . 17846 1 100 95 ILE . 17846 1 101 96 THR . 17846 1 102 97 TYR . 17846 1 103 98 LEU . 17846 1 104 99 LYS . 17846 1 105 100 LYS . 17846 1 106 101 ALA . 17846 1 107 102 THR . 17846 1 108 103 GLU . 17846 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 17846 1 . GLU 2 2 17846 1 . PHE 3 3 17846 1 . LYS 4 4 17846 1 . ALA 5 5 17846 1 . GLY 6 6 17846 1 . SER 7 7 17846 1 . ALA 8 8 17846 1 . LYS 9 9 17846 1 . LYS 10 10 17846 1 . GLY 11 11 17846 1 . ALA 12 12 17846 1 . THR 13 13 17846 1 . LEU 14 14 17846 1 . PHE 15 15 17846 1 . LYS 16 16 17846 1 . THR 17 17 17846 1 . ARG 18 18 17846 1 . CYS 19 19 17846 1 . LEU 20 20 17846 1 . GLN 21 21 17846 1 . CYS 22 22 17846 1 . HIS 23 23 17846 1 . THR 24 24 17846 1 . VAL 25 25 17846 1 . GLU 26 26 17846 1 . LYS 27 27 17846 1 . GLY 28 28 17846 1 . GLY 29 29 17846 1 . PRO 30 30 17846 1 . HIS 31 31 17846 1 . LYS 32 32 17846 1 . VAL 33 33 17846 1 . GLY 34 34 17846 1 . PRO 35 35 17846 1 . ASN 36 36 17846 1 . LEU 37 37 17846 1 . HIS 38 38 17846 1 . GLY 39 39 17846 1 . ILE 40 40 17846 1 . PHE 41 41 17846 1 . GLY 42 42 17846 1 . ARG 43 43 17846 1 . HIS 44 44 17846 1 . SER 45 45 17846 1 . GLY 46 46 17846 1 . GLN 47 47 17846 1 . ALA 48 48 17846 1 . GLU 49 49 17846 1 . GLY 50 50 17846 1 . TYR 51 51 17846 1 . SER 52 52 17846 1 . TYR 53 53 17846 1 . THR 54 54 17846 1 . ASP 55 55 17846 1 . ALA 56 56 17846 1 . ASN 57 57 17846 1 . ILE 58 58 17846 1 . LYS 59 59 17846 1 . LYS 60 60 17846 1 . ASN 61 61 17846 1 . VAL 62 62 17846 1 . LEU 63 63 17846 1 . TRP 64 64 17846 1 . ASP 65 65 17846 1 . GLU 66 66 17846 1 . ASN 67 67 17846 1 . ASN 68 68 17846 1 . MET 69 69 17846 1 . SER 70 70 17846 1 . GLU 71 71 17846 1 . TYR 72 72 17846 1 . LEU 73 73 17846 1 . THR 74 74 17846 1 . ASN 75 75 17846 1 . PRO 76 76 17846 1 . LYS 77 77 17846 1 . LYS 78 78 17846 1 . TYR 79 79 17846 1 . ILE 80 80 17846 1 . PRO 81 81 17846 1 . GLY 82 82 17846 1 . THR 83 83 17846 1 . LYS 84 84 17846 1 . MET 85 85 17846 1 . ALA 86 86 17846 1 . PHE 87 87 17846 1 . GLY 88 88 17846 1 . GLY 89 89 17846 1 . LEU 90 90 17846 1 . LYS 91 91 17846 1 . LYS 92 92 17846 1 . GLU 93 93 17846 1 . LYS 94 94 17846 1 . ASP 95 95 17846 1 . ARG 96 96 17846 1 . ASN 97 97 17846 1 . ASP 98 98 17846 1 . LEU 99 99 17846 1 . ILE 100 100 17846 1 . THR 101 101 17846 1 . TYR 102 102 17846 1 . LEU 103 103 17846 1 . LYS 104 104 17846 1 . LYS 105 105 17846 1 . ALA 106 106 17846 1 . THR 107 107 17846 1 . GLU 108 108 17846 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 17846 _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 . _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 . 17846 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 17846 _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 . . . . 17846 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 17846 _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 . . . . . . 17846 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 17846 _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 17846 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 17846 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 17846 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 17846 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 17846 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 17846 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 17846 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 17846 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 . 17846 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 17846 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 17846 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 17846 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 17846 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 17846 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 17846 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 17846 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 17846 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 17846 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 17846 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 17846 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 17846 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 17846 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 17846 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 17846 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 17846 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 17846 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 17846 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 17846 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 17846 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 17846 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 17846 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 17846 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 17846 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 17846 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 17846 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 17846 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 17846 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 17846 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 17846 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 17846 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 17846 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 17846 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 17846 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 17846 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 17846 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 17846 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 17846 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 17846 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 17846 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 17846 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 17846 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 17846 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 17846 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 17846 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 17846 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 17846 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 17846 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 17846 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 17846 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 17846 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 17846 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 17846 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 17846 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 17846 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 17846 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 17846 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 17846 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 17846 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 17846 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 17846 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 17846 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 17846 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 17846 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 17846 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 17846 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 17846 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 17846 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 17846 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 17846 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 17846 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 17846 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 17846 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 17846 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 17846 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 17846 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 . 17846 HEC 2 . SING FE NB no N 2 . 17846 HEC 3 . SING FE NC no N 3 . 17846 HEC 4 . SING FE ND no N 4 . 17846 HEC 5 . DOUB CHA C1A no N 5 . 17846 HEC 6 . SING CHA C4D no N 6 . 17846 HEC 7 . SING CHA HHA no N 7 . 17846 HEC 8 . DOUB CHB C4A no N 8 . 17846 HEC 9 . SING CHB C1B no N 9 . 17846 HEC 10 . SING CHB HHB no N 10 . 17846 HEC 11 . DOUB CHC C4B no N 11 . 17846 HEC 12 . SING CHC C1C no N 12 . 17846 HEC 13 . SING CHC HHC no N 13 . 17846 HEC 14 . DOUB CHD C4C no N 14 . 17846 HEC 15 . SING CHD C1D no N 15 . 17846 HEC 16 . SING CHD HHD no N 16 . 17846 HEC 17 . SING NA C1A yes N 17 . 17846 HEC 18 . SING NA C4A yes N 18 . 17846 HEC 19 . SING C1A C2A yes N 19 . 17846 HEC 20 . DOUB C2A C3A yes N 20 . 17846 HEC 21 . SING C2A CAA no N 21 . 17846 HEC 22 . SING C3A C4A yes N 22 . 17846 HEC 23 . SING C3A CMA no N 23 . 17846 HEC 24 . SING CMA HMA1 no N 24 . 17846 HEC 25 . SING CMA HMA2 no N 25 . 17846 HEC 26 . SING CMA HMA3 no N 26 . 17846 HEC 27 . SING CAA CBA no N 27 . 17846 HEC 28 . SING CAA HAA1 no N 28 . 17846 HEC 29 . SING CAA HAA2 no N 29 . 17846 HEC 30 . SING CBA CGA no N 30 . 17846 HEC 31 . SING CBA HBA1 no N 31 . 17846 HEC 32 . SING CBA HBA2 no N 32 . 17846 HEC 33 . DOUB CGA O1A no N 33 . 17846 HEC 34 . SING CGA O2A no N 34 . 17846 HEC 35 . SING O2A H2A no N 35 . 17846 HEC 36 . SING NB C1B yes N 36 . 17846 HEC 37 . SING NB C4B yes N 37 . 17846 HEC 38 . DOUB C1B C2B yes N 38 . 17846 HEC 39 . SING C2B C3B yes N 39 . 17846 HEC 40 . SING C2B CMB no N 40 . 17846 HEC 41 . SING C3B C4B yes N 41 . 17846 HEC 42 . DOUB C3B CAB no E 42 . 17846 HEC 43 . SING CMB HMB1 no N 43 . 17846 HEC 44 . SING CMB HMB2 no N 44 . 17846 HEC 45 . SING CMB HMB3 no N 45 . 17846 HEC 46 . SING CAB CBB no N 46 . 17846 HEC 47 . SING CAB HAB no N 47 . 17846 HEC 48 . SING CBB HBB1 no N 48 . 17846 HEC 49 . SING CBB HBB2 no N 49 . 17846 HEC 50 . SING CBB HBB3 no N 50 . 17846 HEC 51 . SING NC C1C yes N 51 . 17846 HEC 52 . SING NC C4C yes N 52 . 17846 HEC 53 . DOUB C1C C2C yes N 53 . 17846 HEC 54 . SING C2C C3C yes N 54 . 17846 HEC 55 . SING C2C CMC no N 55 . 17846 HEC 56 . SING C3C C4C yes N 56 . 17846 HEC 57 . DOUB C3C CAC no E 57 . 17846 HEC 58 . SING CMC HMC1 no N 58 . 17846 HEC 59 . SING CMC HMC2 no N 59 . 17846 HEC 60 . SING CMC HMC3 no N 60 . 17846 HEC 61 . SING CAC CBC no N 61 . 17846 HEC 62 . SING CAC HAC no N 62 . 17846 HEC 63 . SING CBC HBC1 no N 63 . 17846 HEC 64 . SING CBC HBC2 no N 64 . 17846 HEC 65 . SING CBC HBC3 no N 65 . 17846 HEC 66 . SING ND C1D yes N 66 . 17846 HEC 67 . SING ND C4D yes N 67 . 17846 HEC 68 . DOUB C1D C2D yes N 68 . 17846 HEC 69 . SING C2D C3D yes N 69 . 17846 HEC 70 . SING C2D CMD no N 70 . 17846 HEC 71 . DOUB C3D C4D yes N 71 . 17846 HEC 72 . SING C3D CAD no N 72 . 17846 HEC 73 . SING CMD HMD1 no N 73 . 17846 HEC 74 . SING CMD HMD2 no N 74 . 17846 HEC 75 . SING CMD HMD3 no N 75 . 17846 HEC 76 . SING CAD CBD no N 76 . 17846 HEC 77 . SING CAD HAD1 no N 77 . 17846 HEC 78 . SING CAD HAD2 no N 78 . 17846 HEC 79 . SING CBD CGD no N 79 . 17846 HEC 80 . SING CBD HBD1 no N 80 . 17846 HEC 81 . SING CBD HBD2 no N 81 . 17846 HEC 82 . DOUB CGD O1D no N 82 . 17846 HEC 83 . SING CGD O2D no N 83 . 17846 HEC 84 . SING O2D H2D no N 84 . 17846 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17846 _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 . . . . 17846 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17846 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17846 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17846 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17846 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17846 _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 . . . . 17846 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17846 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17846 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17846 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 17846 _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 17846 1 pH 6.0 . pH 17846 1 pressure 1 . atm 17846 1 temperature 303 . K 17846 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 17846 _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 17846 2 pH 6.0 . pH 17846 2 pressure 1 . atm 17846 2 temperature 303 . K 17846 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17846 _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' . . 17846 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17846 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 17846 _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 . . 17846 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17846 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 17846 _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 17846 _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 17846 _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 . . . 17846 1 2 spectrometer_2 Varian 'Uniform NMR System' . 600 . . . 17846 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 17846 _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 . . . . . . . . . . . . . . . . 17846 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17846 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17846 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17846 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17846 1 6 '3D NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17846 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 17846 _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 . . . . . . . . . 17846 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . . . . . 17846 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17846 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_red_high_salt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode yCc_red_high_salt _Assigned_chem_shift_list.Entry_ID 17846 _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' . . . 17846 1 2 '3D HNCACB' . . . 17846 1 3 '3D CBCA(CO)NH' . . . 17846 1 4 '3D HNCO' . . . 17846 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 C C 13 173.29 0.4 . 1 . . . . -5 ALA C . 17846 1 2 . 1 1 1 1 ALA CA C 13 51.90 0.4 . 1 . . . . -5 ALA CA . 17846 1 3 . 1 1 1 1 ALA CB C 13 19.50 0.4 . 1 . . . . -5 ALA CB . 17846 1 4 . 1 1 2 2 GLU H H 1 8.70 0.04 . 1 . . . . -4 GLU H . 17846 1 5 . 1 1 2 2 GLU C C 13 175.52 0.4 . 1 . . . . -4 GLU C . 17846 1 6 . 1 1 2 2 GLU CA C 13 55.98 0.4 . 1 . . . . -4 GLU CA . 17846 1 7 . 1 1 2 2 GLU CB C 13 30.82 0.4 . 1 . . . . -4 GLU CB . 17846 1 8 . 1 1 2 2 GLU N N 15 120.52 0.2 . 1 . . . . -4 GLU N . 17846 1 9 . 1 1 3 3 PHE H H 1 8.77 0.04 . 1 . . . . -3 PHE H . 17846 1 10 . 1 1 3 3 PHE C C 13 174.53 0.4 . 1 . . . . -3 PHE C . 17846 1 11 . 1 1 3 3 PHE CA C 13 58.88 0.4 . 1 . . . . -3 PHE CA . 17846 1 12 . 1 1 3 3 PHE CB C 13 39.82 0.4 . 1 . . . . -3 PHE CB . 17846 1 13 . 1 1 3 3 PHE N N 15 124.71 0.2 . 1 . . . . -3 PHE N . 17846 1 14 . 1 1 4 4 LYS H H 1 6.56 0.04 . 1 . . . . -2 LYS H . 17846 1 15 . 1 1 4 4 LYS C C 13 173.09 0.4 . 1 . . . . -2 LYS C . 17846 1 16 . 1 1 4 4 LYS CA C 13 54.51 0.4 . 1 . . . . -2 LYS CA . 17846 1 17 . 1 1 4 4 LYS CB C 13 34.82 0.4 . 1 . . . . -2 LYS CB . 17846 1 18 . 1 1 4 4 LYS N N 15 127.74 0.2 . 1 . . . . -2 LYS N . 17846 1 19 . 1 1 5 5 ALA H H 1 7.77 0.04 . 1 . . . . -1 ALA H . 17846 1 20 . 1 1 5 5 ALA C C 13 178.44 0.4 . 1 . . . . -1 ALA C . 17846 1 21 . 1 1 5 5 ALA CA C 13 53.41 0.4 . 1 . . . . -1 ALA CA . 17846 1 22 . 1 1 5 5 ALA CB C 13 18.67 0.4 . 1 . . . . -1 ALA CB . 17846 1 23 . 1 1 5 5 ALA N N 15 122.75 0.2 . 1 . . . . -1 ALA N . 17846 1 24 . 1 1 6 6 GLY H H 1 8.29 0.04 . 1 . . . . 1 GLY H . 17846 1 25 . 1 1 6 6 GLY C C 13 173.14 0.4 . 1 . . . . 1 GLY C . 17846 1 26 . 1 1 6 6 GLY CA C 13 43.85 0.4 . 1 . . . . 1 GLY CA . 17846 1 27 . 1 1 6 6 GLY N N 15 111.02 0.2 . 1 . . . . 1 GLY N . 17846 1 28 . 1 1 7 7 SER H H 1 9.58 0.04 . 1 . . . . 2 SER H . 17846 1 29 . 1 1 7 7 SER C C 13 175.45 0.4 . 1 . . . . 2 SER C . 17846 1 30 . 1 1 7 7 SER CA C 13 55.47 0.4 . 1 . . . . 2 SER CA . 17846 1 31 . 1 1 7 7 SER CB C 13 63.17 0.4 . 1 . . . . 2 SER CB . 17846 1 32 . 1 1 7 7 SER N N 15 120.33 0.2 . 1 . . . . 2 SER N . 17846 1 33 . 1 1 8 8 ALA H H 1 9.34 0.04 . 1 . . . . 3 ALA H . 17846 1 34 . 1 1 8 8 ALA C C 13 179.60 0.4 . 1 . . . . 3 ALA C . 17846 1 35 . 1 1 8 8 ALA CA C 13 55.33 0.4 . 1 . . . . 3 ALA CA . 17846 1 36 . 1 1 8 8 ALA CB C 13 18.20 0.4 . 1 . . . . 3 ALA CB . 17846 1 37 . 1 1 8 8 ALA N N 15 132.01 0.2 . 1 . . . . 3 ALA N . 17846 1 38 . 1 1 9 9 LYS H H 1 8.23 0.04 . 1 . . . . 4 LYS H . 17846 1 39 . 1 1 9 9 LYS C C 13 179.30 0.4 . 1 . . . . 4 LYS C . 17846 1 40 . 1 1 9 9 LYS CA C 13 59.69 0.4 . 1 . . . . 4 LYS CA . 17846 1 41 . 1 1 9 9 LYS CB C 13 32.52 0.4 . 1 . . . . 4 LYS CB . 17846 1 42 . 1 1 9 9 LYS N N 15 119.16 0.2 . 1 . . . . 4 LYS N . 17846 1 43 . 1 1 10 10 LYS H H 1 7.80 0.04 . 1 . . . . 5 LYS H . 17846 1 44 . 1 1 10 10 LYS C C 13 180.66 0.4 . 1 . . . . 5 LYS C . 17846 1 45 . 1 1 10 10 LYS CA C 13 58.40 0.4 . 1 . . . . 5 LYS CA . 17846 1 46 . 1 1 10 10 LYS CB C 13 32.26 0.4 . 1 . . . . 5 LYS CB . 17846 1 47 . 1 1 10 10 LYS N N 15 120.18 0.2 . 1 . . . . 5 LYS N . 17846 1 48 . 1 1 11 11 GLY H H 1 8.84 0.04 . 1 . . . . 6 GLY H . 17846 1 49 . 1 1 11 11 GLY C C 13 174.27 0.4 . 1 . . . . 6 GLY C . 17846 1 50 . 1 1 11 11 GLY CA C 13 47.25 0.4 . 1 . . . . 6 GLY CA . 17846 1 51 . 1 1 11 11 GLY N N 15 107.99 0.2 . 1 . . . . 6 GLY N . 17846 1 52 . 1 1 12 12 ALA H H 1 8.11 0.04 . 1 . . . . 7 ALA H . 17846 1 53 . 1 1 12 12 ALA C C 13 180.60 0.4 . 1 . . . . 7 ALA C . 17846 1 54 . 1 1 12 12 ALA CA C 13 54.79 0.4 . 1 . . . . 7 ALA CA . 17846 1 55 . 1 1 12 12 ALA CB C 13 18.67 0.4 . 1 . . . . 7 ALA CB . 17846 1 56 . 1 1 12 12 ALA N N 15 125.27 0.2 . 1 . . . . 7 ALA N . 17846 1 57 . 1 1 13 13 THR H H 1 7.29 0.04 . 1 . . . . 8 THR H . 17846 1 58 . 1 1 13 13 THR C C 13 177.40 0.4 . 1 . . . . 8 THR C . 17846 1 59 . 1 1 13 13 THR CA C 13 66.35 0.4 . 1 . . . . 8 THR CA . 17846 1 60 . 1 1 13 13 THR CB C 13 68.59 0.4 . 1 . . . . 8 THR CB . 17846 1 61 . 1 1 13 13 THR N N 15 115.70 0.2 . 1 . . . . 8 THR N . 17846 1 62 . 1 1 14 14 LEU H H 1 8.07 0.04 . 1 . . . . 9 LEU H . 17846 1 63 . 1 1 14 14 LEU C C 13 178.04 0.4 . 1 . . . . 9 LEU C . 17846 1 64 . 1 1 14 14 LEU CA C 13 58.40 0.4 . 1 . . . . 9 LEU CA . 17846 1 65 . 1 1 14 14 LEU CB C 13 43.27 0.4 . 1 . . . . 9 LEU CB . 17846 1 66 . 1 1 14 14 LEU N N 15 124.14 0.2 . 1 . . . . 9 LEU N . 17846 1 67 . 1 1 15 15 PHE H H 1 8.89 0.04 . 1 . . . . 10 PHE H . 17846 1 68 . 1 1 15 15 PHE C C 13 178.57 0.4 . 1 . . . . 10 PHE C . 17846 1 69 . 1 1 15 15 PHE CA C 13 62.83 0.4 . 1 . . . . 10 PHE CA . 17846 1 70 . 1 1 15 15 PHE CB C 13 40.12 0.4 . 1 . . . . 10 PHE CB . 17846 1 71 . 1 1 15 15 PHE N N 15 120.73 0.2 . 1 . . . . 10 PHE N . 17846 1 72 . 1 1 16 16 LYS H H 1 8.36 0.04 . 1 . . . . 11 LYS H . 17846 1 73 . 1 1 16 16 LYS C C 13 177.87 0.4 . 1 . . . . 11 LYS C . 17846 1 74 . 1 1 16 16 LYS CA C 13 59.89 0.4 . 1 . . . . 11 LYS CA . 17846 1 75 . 1 1 16 16 LYS CB C 13 32.70 0.4 . 1 . . . . 11 LYS CB . 17846 1 76 . 1 1 16 16 LYS N N 15 119.96 0.2 . 1 . . . . 11 LYS N . 17846 1 77 . 1 1 17 17 THR H H 1 8.02 0.04 . 1 . . . . 12 THR H . 17846 1 78 . 1 1 17 17 THR C C 13 176.76 0.4 . 1 . . . . 12 THR C . 17846 1 79 . 1 1 17 17 THR CA C 13 63.95 0.4 . 1 . . . . 12 THR CA . 17846 1 80 . 1 1 17 17 THR CB C 13 70.63 0.4 . 1 . . . . 12 THR CB . 17846 1 81 . 1 1 17 17 THR N N 15 107.89 0.2 . 1 . . . . 12 THR N . 17846 1 82 . 1 1 18 18 ARG H H 1 8.63 0.04 . 1 . . . . 13 ARG H . 17846 1 83 . 1 1 18 18 ARG C C 13 177.36 0.4 . 1 . . . . 13 ARG C . 17846 1 84 . 1 1 18 18 ARG CA C 13 56.05 0.4 . 1 . . . . 13 ARG CA . 17846 1 85 . 1 1 18 18 ARG CB C 13 32.27 0.4 . 1 . . . . 13 ARG CB . 17846 1 86 . 1 1 18 18 ARG N N 15 117.13 0.2 . 1 . . . . 13 ARG N . 17846 1 87 . 1 1 19 19 CYS H H 1 8.09 0.04 . 1 . . . . 14 CYS H . 17846 1 88 . 1 1 19 19 CYS C C 13 176.56 0.4 . 1 . . . . 14 CYS C . 17846 1 89 . 1 1 19 19 CYS CA C 13 54.87 0.4 . 1 . . . . 14 CYS CA . 17846 1 90 . 1 1 19 19 CYS CB C 13 37.06 0.4 . 1 . . . . 14 CYS CB . 17846 1 91 . 1 1 19 19 CYS N N 15 115.44 0.2 . 1 . . . . 14 CYS N . 17846 1 92 . 1 1 20 20 LEU H H 1 7.26 0.04 . 1 . . . . 15 LEU H . 17846 1 93 . 1 1 20 20 LEU C C 13 175.89 0.4 . 1 . . . . 15 LEU C . 17846 1 94 . 1 1 20 20 LEU CA C 13 56.37 0.4 . 1 . . . . 15 LEU CA . 17846 1 95 . 1 1 20 20 LEU CB C 13 43.00 0.4 . 1 . . . . 15 LEU CB . 17846 1 96 . 1 1 20 20 LEU N N 15 121.69 0.2 . 1 . . . . 15 LEU N . 17846 1 97 . 1 1 21 21 GLN H H 1 8.88 0.04 . 1 . . . . 16 GLN H . 17846 1 98 . 1 1 21 21 GLN HE21 H 1 7.06 0.04 . 2 . . . . 16 GLN HE21 . 17846 1 99 . 1 1 21 21 GLN HE22 H 1 7.63 0.04 . 2 . . . . 16 GLN HE22 . 17846 1 100 . 1 1 21 21 GLN C C 13 176.24 0.4 . 1 . . . . 16 GLN C . 17846 1 101 . 1 1 21 21 GLN CA C 13 58.34 0.4 . 1 . . . . 16 GLN CA . 17846 1 102 . 1 1 21 21 GLN CB C 13 28.35 0.4 . 1 . . . . 16 GLN CB . 17846 1 103 . 1 1 21 21 GLN CG C 13 33.44 0.4 . 1 . . . . 16 GLN CG . 17846 1 104 . 1 1 21 21 GLN CD C 13 180.47 0.4 . 1 . . . . 16 GLN CD . 17846 1 105 . 1 1 21 21 GLN N N 15 115.89 0.2 . 1 . . . . 16 GLN N . 17846 1 106 . 1 1 21 21 GLN NE2 N 15 111.59 0.2 . 1 . . . . 16 GLN NE2 . 17846 1 107 . 1 1 22 22 CYS H H 1 7.02 0.04 . 1 . . . . 17 CYS H . 17846 1 108 . 1 1 22 22 CYS C C 13 172.19 0.4 . 1 . . . . 17 CYS C . 17846 1 109 . 1 1 22 22 CYS CA C 13 54.11 0.4 . 1 . . . . 17 CYS CA . 17846 1 110 . 1 1 22 22 CYS CB C 13 38.95 0.4 . 1 . . . . 17 CYS CB . 17846 1 111 . 1 1 22 22 CYS N N 15 112.75 0.2 . 1 . . . . 17 CYS N . 17846 1 112 . 1 1 23 23 HIS H H 1 6.55 0.04 . 1 . . . . 18 HIS H . 17846 1 113 . 1 1 23 23 HIS C C 13 172.61 0.4 . 1 . . . . 18 HIS C . 17846 1 114 . 1 1 23 23 HIS CA C 13 54.02 0.4 . 1 . . . . 18 HIS CA . 17846 1 115 . 1 1 23 23 HIS CB C 13 32.55 0.4 . 1 . . . . 18 HIS CB . 17846 1 116 . 1 1 23 23 HIS N N 15 115.90 0.2 . 1 . . . . 18 HIS N . 17846 1 117 . 1 1 24 24 THR H H 1 7.21 0.04 . 1 . . . . 19 THR H . 17846 1 118 . 1 1 24 24 THR C C 13 174.89 0.4 . 1 . . . . 19 THR C . 17846 1 119 . 1 1 24 24 THR CA C 13 58.91 0.4 . 1 . . . . 19 THR CA . 17846 1 120 . 1 1 24 24 THR CB C 13 71.84 0.4 . 1 . . . . 19 THR CB . 17846 1 121 . 1 1 24 24 THR N N 15 105.78 0.2 . 1 . . . . 19 THR N . 17846 1 122 . 1 1 25 25 VAL H H 1 7.49 0.04 . 1 . . . . 20 VAL H . 17846 1 123 . 1 1 25 25 VAL C C 13 174.60 0.4 . 1 . . . . 20 VAL C . 17846 1 124 . 1 1 25 25 VAL CA C 13 61.26 0.4 . 1 . . . . 20 VAL CA . 17846 1 125 . 1 1 25 25 VAL CB C 13 33.61 0.4 . 1 . . . . 20 VAL CB . 17846 1 126 . 1 1 25 25 VAL N N 15 108.82 0.2 . 1 . . . . 20 VAL N . 17846 1 127 . 1 1 26 26 GLU H H 1 8.85 0.04 . 1 . . . . 21 GLU H . 17846 1 128 . 1 1 26 26 GLU CA C 13 57.21 0.4 . 1 . . . . 21 GLU CA . 17846 1 129 . 1 1 26 26 GLU CB C 13 29.75 0.4 . 1 . . . . 21 GLU CB . 17846 1 130 . 1 1 26 26 GLU N N 15 120.41 0.2 . 1 . . . . 21 GLU N . 17846 1 131 . 1 1 27 27 LYS H H 1 8.70 0.04 . 1 . . . . 22 LYS H . 17846 1 132 . 1 1 27 27 LYS C C 13 177.50 0.4 . 1 . . . . 22 LYS C . 17846 1 133 . 1 1 27 27 LYS CA C 13 58.27 0.4 . 1 . . . . 22 LYS CA . 17846 1 134 . 1 1 27 27 LYS CB C 13 31.53 0.4 . 1 . . . . 22 LYS CB . 17846 1 135 . 1 1 27 27 LYS N N 15 125.54 0.2 . 1 . . . . 22 LYS N . 17846 1 136 . 1 1 28 28 GLY H H 1 9.26 0.04 . 1 . . . . 23 GLY H . 17846 1 137 . 1 1 28 28 GLY C C 13 174.53 0.4 . 1 . . . . 23 GLY C . 17846 1 138 . 1 1 28 28 GLY CA C 13 45.20 0.4 . 1 . . . . 23 GLY CA . 17846 1 139 . 1 1 28 28 GLY N N 15 118.05 0.2 . 1 . . . . 23 GLY N . 17846 1 140 . 1 1 29 29 GLY H H 1 7.83 0.04 . 1 . . . . 24 GLY H . 17846 1 141 . 1 1 29 29 GLY CA C 13 44.05 0.4 . 1 . . . . 24 GLY CA . 17846 1 142 . 1 1 29 29 GLY N N 15 108.22 0.2 . 1 . . . . 24 GLY N . 17846 1 143 . 1 1 30 30 PRO C C 13 178.64 0.4 . 1 . . . . 25 PRO C . 17846 1 144 . 1 1 30 30 PRO CA C 13 62.02 0.4 . 1 . . . . 25 PRO CA . 17846 1 145 . 1 1 30 30 PRO CB C 13 31.77 0.4 . 1 . . . . 25 PRO CB . 17846 1 146 . 1 1 31 31 HIS H H 1 8.41 0.04 . 1 . . . . 26 HIS H . 17846 1 147 . 1 1 31 31 HIS C C 13 175.39 0.4 . 1 . . . . 26 HIS C . 17846 1 148 . 1 1 31 31 HIS CA C 13 55.36 0.4 . 1 . . . . 26 HIS CA . 17846 1 149 . 1 1 31 31 HIS CB C 13 30.57 0.4 . 1 . . . . 26 HIS CB . 17846 1 150 . 1 1 31 31 HIS N N 15 121.09 0.2 . 1 . . . . 26 HIS N . 17846 1 151 . 1 1 32 32 LYS H H 1 7.71 0.04 . 1 . . . . 27 LYS H . 17846 1 152 . 1 1 32 32 LYS C C 13 175.88 0.4 . 1 . . . . 27 LYS C . 17846 1 153 . 1 1 32 32 LYS CA C 13 55.96 0.4 . 1 . . . . 27 LYS CA . 17846 1 154 . 1 1 32 32 LYS CB C 13 31.68 0.4 . 1 . . . . 27 LYS CB . 17846 1 155 . 1 1 32 32 LYS N N 15 125.34 0.2 . 1 . . . . 27 LYS N . 17846 1 156 . 1 1 33 33 VAL H H 1 7.05 0.04 . 1 . . . . 28 VAL H . 17846 1 157 . 1 1 33 33 VAL C C 13 177.93 0.4 . 1 . . . . 28 VAL C . 17846 1 158 . 1 1 33 33 VAL CA C 13 66.43 0.4 . 1 . . . . 28 VAL CA . 17846 1 159 . 1 1 33 33 VAL CB C 13 34.27 0.4 . 1 . . . . 28 VAL CB . 17846 1 160 . 1 1 33 33 VAL N N 15 121.95 0.2 . 1 . . . . 28 VAL N . 17846 1 161 . 1 1 34 34 GLY H H 1 7.70 0.04 . 1 . . . . 29 GLY H . 17846 1 162 . 1 1 34 34 GLY CA C 13 41.41 0.4 . 1 . . . . 29 GLY CA . 17846 1 163 . 1 1 34 34 GLY N N 15 106.26 0.2 . 1 . . . . 29 GLY N . 17846 1 164 . 1 1 35 35 PRO C C 13 176.64 0.4 . 1 . . . . 30 PRO C . 17846 1 165 . 1 1 35 35 PRO CA C 13 60.03 0.4 . 1 . . . . 30 PRO CA . 17846 1 166 . 1 1 35 35 PRO CB C 13 30.35 0.4 . 1 . . . . 30 PRO CB . 17846 1 167 . 1 1 36 36 ASN H H 1 10.82 0.04 . 1 . . . . 31 ASN H . 17846 1 168 . 1 1 36 36 ASN HD21 H 1 7.45 0.04 . 2 . . . . 31 ASN HD21 . 17846 1 169 . 1 1 36 36 ASN HD22 H 1 7.88 0.04 . 2 . . . . 31 ASN HD22 . 17846 1 170 . 1 1 36 36 ASN C C 13 176.13 0.4 . 1 . . . . 31 ASN C . 17846 1 171 . 1 1 36 36 ASN CA C 13 54.89 0.4 . 1 . . . . 31 ASN CA . 17846 1 172 . 1 1 36 36 ASN CB C 13 40.24 0.4 . 1 . . . . 31 ASN CB . 17846 1 173 . 1 1 36 36 ASN N N 15 124.82 0.2 . 1 . . . . 31 ASN N . 17846 1 174 . 1 1 36 36 ASN ND2 N 15 115.23 0.2 . 1 . . . . 31 ASN ND2 . 17846 1 175 . 1 1 37 37 LEU H H 1 7.80 0.04 . 1 . . . . 32 LEU H . 17846 1 176 . 1 1 37 37 LEU C C 13 175.55 0.4 . 1 . . . . 32 LEU C . 17846 1 177 . 1 1 37 37 LEU CA C 13 53.51 0.4 . 1 . . . . 32 LEU CA . 17846 1 178 . 1 1 37 37 LEU CB C 13 43.52 0.4 . 1 . . . . 32 LEU CB . 17846 1 179 . 1 1 37 37 LEU N N 15 121.50 0.2 . 1 . . . . 32 LEU N . 17846 1 180 . 1 1 38 38 HIS H H 1 7.48 0.04 . 1 . . . . 33 HIS H . 17846 1 181 . 1 1 38 38 HIS C C 13 177.40 0.4 . 1 . . . . 33 HIS C . 17846 1 182 . 1 1 38 38 HIS CA C 13 59.86 0.4 . 1 . . . . 33 HIS CA . 17846 1 183 . 1 1 38 38 HIS CB C 13 27.81 0.4 . 1 . . . . 33 HIS CB . 17846 1 184 . 1 1 38 38 HIS N N 15 118.58 0.2 . 1 . . . . 33 HIS N . 17846 1 185 . 1 1 39 39 GLY H H 1 9.10 0.04 . 1 . . . . 34 GLY H . 17846 1 186 . 1 1 39 39 GLY C C 13 175.12 0.4 . 1 . . . . 34 GLY C . 17846 1 187 . 1 1 39 39 GLY CA C 13 46.12 0.4 . 1 . . . . 34 GLY CA . 17846 1 188 . 1 1 39 39 GLY N N 15 116.09 0.2 . 1 . . . . 34 GLY N . 17846 1 189 . 1 1 40 40 ILE H H 1 7.21 0.04 . 1 . . . . 35 ILE H . 17846 1 190 . 1 1 40 40 ILE C C 13 174.08 0.4 . 1 . . . . 35 ILE C . 17846 1 191 . 1 1 40 40 ILE CA C 13 61.53 0.4 . 1 . . . . 35 ILE CA . 17846 1 192 . 1 1 40 40 ILE CB C 13 38.01 0.4 . 1 . . . . 35 ILE CB . 17846 1 193 . 1 1 40 40 ILE N N 15 117.42 0.2 . 1 . . . . 35 ILE N . 17846 1 194 . 1 1 41 41 PHE H H 1 8.02 0.04 . 1 . . . . 36 PHE H . 17846 1 195 . 1 1 41 41 PHE C C 13 177.11 0.4 . 1 . . . . 36 PHE C . 17846 1 196 . 1 1 41 41 PHE CA C 13 60.90 0.4 . 1 . . . . 36 PHE CA . 17846 1 197 . 1 1 41 41 PHE CB C 13 36.74 0.4 . 1 . . . . 36 PHE CB . 17846 1 198 . 1 1 41 41 PHE N N 15 116.33 0.2 . 1 . . . . 36 PHE N . 17846 1 199 . 1 1 42 42 GLY H H 1 8.79 0.04 . 1 . . . . 37 GLY H . 17846 1 200 . 1 1 42 42 GLY C C 13 173.56 0.4 . 1 . . . . 37 GLY C . 17846 1 201 . 1 1 42 42 GLY CA C 13 44.97 0.4 . 1 . . . . 37 GLY CA . 17846 1 202 . 1 1 42 42 GLY N N 15 110.44 0.2 . 1 . . . . 37 GLY N . 17846 1 203 . 1 1 43 43 ARG H H 1 8.12 0.04 . 1 . . . . 38 ARG H . 17846 1 204 . 1 1 43 43 ARG C C 13 175.03 0.4 . 1 . . . . 38 ARG C . 17846 1 205 . 1 1 43 43 ARG CA C 13 54.77 0.4 . 1 . . . . 38 ARG CA . 17846 1 206 . 1 1 43 43 ARG CB C 13 33.07 0.4 . 1 . . . . 38 ARG CB . 17846 1 207 . 1 1 43 43 ARG N N 15 121.26 0.2 . 1 . . . . 38 ARG N . 17846 1 208 . 1 1 44 44 HIS H H 1 7.97 0.04 . 1 . . . . 39 HIS H . 17846 1 209 . 1 1 44 44 HIS C C 13 176.45 0.4 . 1 . . . . 39 HIS C . 17846 1 210 . 1 1 44 44 HIS CA C 13 55.37 0.4 . 1 . . . . 39 HIS CA . 17846 1 211 . 1 1 44 44 HIS CB C 13 30.35 0.4 . 1 . . . . 39 HIS CB . 17846 1 212 . 1 1 44 44 HIS N N 15 116.51 0.2 . 1 . . . . 39 HIS N . 17846 1 213 . 1 1 45 45 SER H H 1 8.71 0.04 . 1 . . . . 40 SER H . 17846 1 214 . 1 1 45 45 SER C C 13 175.45 0.4 . 1 . . . . 40 SER C . 17846 1 215 . 1 1 45 45 SER CA C 13 59.20 0.4 . 1 . . . . 40 SER CA . 17846 1 216 . 1 1 45 45 SER CB C 13 62.29 0.4 . 1 . . . . 40 SER CB . 17846 1 217 . 1 1 45 45 SER N N 15 116.21 0.2 . 1 . . . . 40 SER N . 17846 1 218 . 1 1 46 46 GLY H H 1 8.23 0.04 . 1 . . . . 41 GLY H . 17846 1 219 . 1 1 46 46 GLY C C 13 177.09 0.4 . 1 . . . . 41 GLY C . 17846 1 220 . 1 1 46 46 GLY CA C 13 47.22 0.4 . 1 . . . . 41 GLY CA . 17846 1 221 . 1 1 46 46 GLY N N 15 113.18 0.2 . 1 . . . . 41 GLY N . 17846 1 222 . 1 1 47 47 GLN H H 1 8.22 0.04 . 1 . . . . 42 GLN H . 17846 1 223 . 1 1 47 47 GLN HE21 H 1 6.82 0.04 . 2 . . . . 42 GLN HE21 . 17846 1 224 . 1 1 47 47 GLN HE22 H 1 7.55 0.04 . 2 . . . . 42 GLN HE22 . 17846 1 225 . 1 1 47 47 GLN CA C 13 55.44 0.4 . 1 . . . . 42 GLN CA . 17846 1 226 . 1 1 47 47 GLN CB C 13 30.89 0.4 . 1 . . . . 42 GLN CB . 17846 1 227 . 1 1 47 47 GLN CG C 13 34.10 0.4 . 1 . . . . 42 GLN CG . 17846 1 228 . 1 1 47 47 GLN CD C 13 181.02 0.4 . 1 . . . . 42 GLN CD . 17846 1 229 . 1 1 47 47 GLN N N 15 114.35 0.2 . 1 . . . . 42 GLN N . 17846 1 230 . 1 1 47 47 GLN NE2 N 15 112.81 0.2 . 1 . . . . 42 GLN NE2 . 17846 1 231 . 1 1 48 48 ALA H H 1 8.72 0.04 . 1 . . . . 43 ALA H . 17846 1 232 . 1 1 48 48 ALA C C 13 178.45 0.4 . 1 . . . . 43 ALA C . 17846 1 233 . 1 1 48 48 ALA CA C 13 54.07 0.4 . 1 . . . . 43 ALA CA . 17846 1 234 . 1 1 48 48 ALA CB C 13 18.85 0.4 . 1 . . . . 43 ALA CB . 17846 1 235 . 1 1 48 48 ALA N N 15 125.55 0.2 . 1 . . . . 43 ALA N . 17846 1 236 . 1 1 49 49 GLU H H 1 8.80 0.04 . 1 . . . . 44 GLU H . 17846 1 237 . 1 1 49 49 GLU C C 13 178.82 0.4 . 1 . . . . 44 GLU C . 17846 1 238 . 1 1 49 49 GLU CA C 13 57.83 0.4 . 1 . . . . 44 GLU CA . 17846 1 239 . 1 1 49 49 GLU CB C 13 29.93 0.4 . 1 . . . . 44 GLU CB . 17846 1 240 . 1 1 49 49 GLU N N 15 125.45 0.2 . 1 . . . . 44 GLU N . 17846 1 241 . 1 1 50 50 GLY H H 1 9.21 0.04 . 1 . . . . 45 GLY H . 17846 1 242 . 1 1 50 50 GLY C C 13 172.97 0.4 . 1 . . . . 45 GLY C . 17846 1 243 . 1 1 50 50 GLY CA C 13 45.98 0.4 . 1 . . . . 45 GLY CA . 17846 1 244 . 1 1 50 50 GLY N N 15 113.90 0.2 . 1 . . . . 45 GLY N . 17846 1 245 . 1 1 51 51 TYR H H 1 7.19 0.04 . 1 . . . . 46 TYR H . 17846 1 246 . 1 1 51 51 TYR C C 13 173.86 0.4 . 1 . . . . 46 TYR C . 17846 1 247 . 1 1 51 51 TYR CA C 13 57.65 0.4 . 1 . . . . 46 TYR CA . 17846 1 248 . 1 1 51 51 TYR CB C 13 39.43 0.4 . 1 . . . . 46 TYR CB . 17846 1 249 . 1 1 51 51 TYR N N 15 120.05 0.2 . 1 . . . . 46 TYR N . 17846 1 250 . 1 1 52 52 SER H H 1 6.97 0.04 . 1 . . . . 47 SER H . 17846 1 251 . 1 1 52 52 SER C C 13 172.00 0.4 . 1 . . . . 47 SER C . 17846 1 252 . 1 1 52 52 SER CA C 13 56.31 0.4 . 1 . . . . 47 SER CA . 17846 1 253 . 1 1 52 52 SER CB C 13 61.94 0.4 . 1 . . . . 47 SER CB . 17846 1 254 . 1 1 52 52 SER N N 15 122.89 0.2 . 1 . . . . 47 SER N . 17846 1 255 . 1 1 53 53 TYR H H 1 8.22 0.04 . 1 . . . . 48 TYR H . 17846 1 256 . 1 1 53 53 TYR C C 13 179.42 0.4 . 1 . . . . 48 TYR C . 17846 1 257 . 1 1 53 53 TYR CA C 13 59.16 0.4 . 1 . . . . 48 TYR CA . 17846 1 258 . 1 1 53 53 TYR CB C 13 42.24 0.4 . 1 . . . . 48 TYR CB . 17846 1 259 . 1 1 53 53 TYR N N 15 125.92 0.2 . 1 . . . . 48 TYR N . 17846 1 260 . 1 1 54 54 THR H H 1 10.30 0.04 . 1 . . . . 49 THR H . 17846 1 261 . 1 1 54 54 THR C C 13 176.14 0.4 . 1 . . . . 49 THR C . 17846 1 262 . 1 1 54 54 THR CA C 13 62.71 0.4 . 1 . . . . 49 THR CA . 17846 1 263 . 1 1 54 54 THR CB C 13 71.18 0.4 . 1 . . . . 49 THR CB . 17846 1 264 . 1 1 54 54 THR N N 15 112.89 0.2 . 1 . . . . 49 THR N . 17846 1 265 . 1 1 55 55 ASP H H 1 8.70 0.04 . 1 . . . . 50 ASP H . 17846 1 266 . 1 1 55 55 ASP C C 13 178.10 0.4 . 1 . . . . 50 ASP C . 17846 1 267 . 1 1 55 55 ASP CA C 13 57.00 0.4 . 1 . . . . 50 ASP CA . 17846 1 268 . 1 1 55 55 ASP CB C 13 40.60 0.4 . 1 . . . . 50 ASP CB . 17846 1 269 . 1 1 55 55 ASP N N 15 120.74 0.2 . 1 . . . . 50 ASP N . 17846 1 270 . 1 1 56 56 ALA H H 1 7.74 0.04 . 1 . . . . 51 ALA H . 17846 1 271 . 1 1 56 56 ALA C C 13 179.67 0.4 . 1 . . . . 51 ALA C . 17846 1 272 . 1 1 56 56 ALA CA C 13 55.16 0.4 . 1 . . . . 51 ALA CA . 17846 1 273 . 1 1 56 56 ALA CB C 13 18.40 0.4 . 1 . . . . 51 ALA CB . 17846 1 274 . 1 1 56 56 ALA N N 15 119.40 0.2 . 1 . . . . 51 ALA N . 17846 1 275 . 1 1 57 57 ASN H H 1 8.26 0.04 . 1 . . . . 52 ASN H . 17846 1 276 . 1 1 57 57 ASN HD21 H 1 7.25 0.04 . 2 . . . . 52 ASN HD21 . 17846 1 277 . 1 1 57 57 ASN HD22 H 1 8.86 0.04 . 2 . . . . 52 ASN HD22 . 17846 1 278 . 1 1 57 57 ASN C C 13 177.74 0.4 . 1 . . . . 52 ASN C . 17846 1 279 . 1 1 57 57 ASN CA C 13 58.63 0.4 . 1 . . . . 52 ASN CA . 17846 1 280 . 1 1 57 57 ASN CB C 13 39.81 0.4 . 1 . . . . 52 ASN CB . 17846 1 281 . 1 1 57 57 ASN N N 15 119.12 0.2 . 1 . . . . 52 ASN N . 17846 1 282 . 1 1 57 57 ASN ND2 N 15 107.04 0.2 . 1 . . . . 52 ASN ND2 . 17846 1 283 . 1 1 58 58 ILE H H 1 7.68 0.04 . 1 . . . . 53 ILE H . 17846 1 284 . 1 1 58 58 ILE C C 13 180.41 0.4 . 1 . . . . 53 ILE C . 17846 1 285 . 1 1 58 58 ILE CA C 13 65.82 0.4 . 1 . . . . 53 ILE CA . 17846 1 286 . 1 1 58 58 ILE CB C 13 39.29 0.4 . 1 . . . . 53 ILE CB . 17846 1 287 . 1 1 58 58 ILE N N 15 120.66 0.2 . 1 . . . . 53 ILE N . 17846 1 288 . 1 1 59 59 LYS H H 1 9.10 0.04 . 1 . . . . 54 LYS H . 17846 1 289 . 1 1 59 59 LYS C C 13 178.42 0.4 . 1 . . . . 54 LYS C . 17846 1 290 . 1 1 59 59 LYS CA C 13 58.07 0.4 . 1 . . . . 54 LYS CA . 17846 1 291 . 1 1 59 59 LYS CB C 13 32.14 0.4 . 1 . . . . 54 LYS CB . 17846 1 292 . 1 1 59 59 LYS N N 15 118.89 0.2 . 1 . . . . 54 LYS N . 17846 1 293 . 1 1 60 60 LYS H H 1 7.47 0.04 . 1 . . . . 55 LYS H . 17846 1 294 . 1 1 60 60 LYS C C 13 177.37 0.4 . 1 . . . . 55 LYS C . 17846 1 295 . 1 1 60 60 LYS CA C 13 57.22 0.4 . 1 . . . . 55 LYS CA . 17846 1 296 . 1 1 60 60 LYS CB C 13 31.43 0.4 . 1 . . . . 55 LYS CB . 17846 1 297 . 1 1 60 60 LYS N N 15 119.61 0.2 . 1 . . . . 55 LYS N . 17846 1 298 . 1 1 61 61 ASN H H 1 7.05 0.04 . 1 . . . . 56 ASN H . 17846 1 299 . 1 1 61 61 ASN HD21 H 1 6.36 0.04 . 2 . . . . 56 ASN HD21 . 17846 1 300 . 1 1 61 61 ASN HD22 H 1 7.67 0.04 . 2 . . . . 56 ASN HD22 . 17846 1 301 . 1 1 61 61 ASN C C 13 174.84 0.4 . 1 . . . . 56 ASN C . 17846 1 302 . 1 1 61 61 ASN CA C 13 54.14 0.4 . 1 . . . . 56 ASN CA . 17846 1 303 . 1 1 61 61 ASN CB C 13 37.87 0.4 . 1 . . . . 56 ASN CB . 17846 1 304 . 1 1 61 61 ASN CG C 13 177.92 0.4 . 1 . . . . 56 ASN CG . 17846 1 305 . 1 1 61 61 ASN N N 15 112.86 0.2 . 1 . . . . 56 ASN N . 17846 1 306 . 1 1 61 61 ASN ND2 N 15 108.78 0.2 . 1 . . . . 56 ASN ND2 . 17846 1 307 . 1 1 62 62 VAL H H 1 7.40 0.04 . 1 . . . . 57 VAL H . 17846 1 308 . 1 1 62 62 VAL C C 13 174.64 0.4 . 1 . . . . 57 VAL C . 17846 1 309 . 1 1 62 62 VAL CA C 13 60.63 0.4 . 1 . . . . 57 VAL CA . 17846 1 310 . 1 1 62 62 VAL CB C 13 33.17 0.4 . 1 . . . . 57 VAL CB . 17846 1 311 . 1 1 62 62 VAL N N 15 116.57 0.2 . 1 . . . . 57 VAL N . 17846 1 312 . 1 1 63 63 LEU H H 1 8.29 0.04 . 1 . . . . 58 LEU H . 17846 1 313 . 1 1 63 63 LEU C C 13 176.09 0.4 . 1 . . . . 58 LEU C . 17846 1 314 . 1 1 63 63 LEU CA C 13 53.69 0.4 . 1 . . . . 58 LEU CA . 17846 1 315 . 1 1 63 63 LEU CB C 13 41.03 0.4 . 1 . . . . 58 LEU CB . 17846 1 316 . 1 1 63 63 LEU N N 15 127.94 0.2 . 1 . . . . 58 LEU N . 17846 1 317 . 1 1 64 64 TRP H H 1 8.05 0.04 . 1 . . . . 59 TRP H . 17846 1 318 . 1 1 64 64 TRP C C 13 175.86 0.4 . 1 . . . . 59 TRP C . 17846 1 319 . 1 1 64 64 TRP CA C 13 57.84 0.4 . 1 . . . . 59 TRP CA . 17846 1 320 . 1 1 64 64 TRP CB C 13 29.56 0.4 . 1 . . . . 59 TRP CB . 17846 1 321 . 1 1 64 64 TRP N N 15 128.90 0.2 . 1 . . . . 59 TRP N . 17846 1 322 . 1 1 65 65 ASP H H 1 9.40 0.04 . 1 . . . . 60 ASP H . 17846 1 323 . 1 1 65 65 ASP C C 13 175.40 0.4 . 1 . . . . 60 ASP C . 17846 1 324 . 1 1 65 65 ASP CA C 13 52.35 0.4 . 1 . . . . 60 ASP CA . 17846 1 325 . 1 1 65 65 ASP CB C 13 42.77 0.4 . 1 . . . . 60 ASP CB . 17846 1 326 . 1 1 65 65 ASP N N 15 125.37 0.2 . 1 . . . . 60 ASP N . 17846 1 327 . 1 1 66 66 GLU H H 1 10.29 0.04 . 1 . . . . 61 GLU H . 17846 1 328 . 1 1 66 66 GLU C C 13 177.74 0.4 . 1 . . . . 61 GLU C . 17846 1 329 . 1 1 66 66 GLU CA C 13 61.97 0.4 . 1 . . . . 61 GLU CA . 17846 1 330 . 1 1 66 66 GLU CB C 13 29.13 0.4 . 1 . . . . 61 GLU CB . 17846 1 331 . 1 1 66 66 GLU N N 15 117.43 0.2 . 1 . . . . 61 GLU N . 17846 1 332 . 1 1 67 67 ASN H H 1 8.25 0.04 . 1 . . . . 62 ASN H . 17846 1 333 . 1 1 67 67 ASN HD21 H 1 7.18 0.04 . 2 . . . . 62 ASN HD21 . 17846 1 334 . 1 1 67 67 ASN HD22 H 1 7.79 0.04 . 2 . . . . 62 ASN HD22 . 17846 1 335 . 1 1 67 67 ASN C C 13 178.45 0.4 . 1 . . . . 62 ASN C . 17846 1 336 . 1 1 67 67 ASN CA C 13 56.35 0.4 . 1 . . . . 62 ASN CA . 17846 1 337 . 1 1 67 67 ASN CB C 13 38.82 0.4 . 1 . . . . 62 ASN CB . 17846 1 338 . 1 1 67 67 ASN CG C 13 176.28 0.4 . 1 . . . . 62 ASN CG . 17846 1 339 . 1 1 67 67 ASN N N 15 116.35 0.2 . 1 . . . . 62 ASN N . 17846 1 340 . 1 1 67 67 ASN ND2 N 15 113.68 0.2 . 1 . . . . 62 ASN ND2 . 17846 1 341 . 1 1 68 68 ASN H H 1 9.58 0.04 . 1 . . . . 63 ASN H . 17846 1 342 . 1 1 68 68 ASN HD21 H 1 6.97 0.04 . 2 . . . . 63 ASN HD21 . 17846 1 343 . 1 1 68 68 ASN HD22 H 1 7.62 0.04 . 2 . . . . 63 ASN HD22 . 17846 1 344 . 1 1 68 68 ASN C C 13 179.26 0.4 . 1 . . . . 63 ASN C . 17846 1 345 . 1 1 68 68 ASN CA C 13 55.92 0.4 . 1 . . . . 63 ASN CA . 17846 1 346 . 1 1 68 68 ASN CB C 13 36.83 0.4 . 1 . . . . 63 ASN CB . 17846 1 347 . 1 1 68 68 ASN CG C 13 175.87 0.4 . 1 . . . . 63 ASN CG . 17846 1 348 . 1 1 68 68 ASN N N 15 122.13 0.2 . 1 . . . . 63 ASN N . 17846 1 349 . 1 1 68 68 ASN ND2 N 15 111.17 0.2 . 1 . . . . 63 ASN ND2 . 17846 1 350 . 1 1 69 69 MET H H 1 8.99 0.04 . 1 . . . . 64 MET H . 17846 1 351 . 1 1 69 69 MET C C 13 178.28 0.4 . 1 . . . . 64 MET C . 17846 1 352 . 1 1 69 69 MET CA C 13 58.31 0.4 . 1 . . . . 64 MET CA . 17846 1 353 . 1 1 69 69 MET CB C 13 31.52 0.4 . 1 . . . . 64 MET CB . 17846 1 354 . 1 1 69 69 MET N N 15 121.27 0.2 . 1 . . . . 64 MET N . 17846 1 355 . 1 1 70 70 SER H H 1 7.90 0.04 . 1 . . . . 65 SER H . 17846 1 356 . 1 1 70 70 SER C C 13 177.81 0.4 . 1 . . . . 65 SER C . 17846 1 357 . 1 1 70 70 SER CA C 13 61.85 0.4 . 1 . . . . 65 SER CA . 17846 1 358 . 1 1 70 70 SER CB C 13 63.07 0.4 . 1 . . . . 65 SER CB . 17846 1 359 . 1 1 70 70 SER N N 15 114.06 0.2 . 1 . . . . 65 SER N . 17846 1 360 . 1 1 71 71 GLU H H 1 7.82 0.04 . 1 . . . . 66 GLU H . 17846 1 361 . 1 1 71 71 GLU C C 13 179.61 0.4 . 1 . . . . 66 GLU C . 17846 1 362 . 1 1 71 71 GLU CA C 13 60.12 0.4 . 1 . . . . 66 GLU CA . 17846 1 363 . 1 1 71 71 GLU CB C 13 29.48 0.4 . 1 . . . . 66 GLU CB . 17846 1 364 . 1 1 71 71 GLU N N 15 120.95 0.2 . 1 . . . . 66 GLU N . 17846 1 365 . 1 1 72 72 TYR H H 1 8.38 0.04 . 1 . . . . 67 TYR H . 17846 1 366 . 1 1 72 72 TYR C C 13 176.38 0.4 . 1 . . . . 67 TYR C . 17846 1 367 . 1 1 72 72 TYR CA C 13 60.68 0.4 . 1 . . . . 67 TYR CA . 17846 1 368 . 1 1 72 72 TYR CB C 13 39.03 0.4 . 1 . . . . 67 TYR CB . 17846 1 369 . 1 1 72 72 TYR N N 15 121.71 0.2 . 1 . . . . 67 TYR N . 17846 1 370 . 1 1 73 73 LEU H H 1 8.32 0.04 . 1 . . . . 68 LEU H . 17846 1 371 . 1 1 73 73 LEU C C 13 177.46 0.4 . 1 . . . . 68 LEU C . 17846 1 372 . 1 1 73 73 LEU CA C 13 55.66 0.4 . 1 . . . . 68 LEU CA . 17846 1 373 . 1 1 73 73 LEU CB C 13 42.08 0.4 . 1 . . . . 68 LEU CB . 17846 1 374 . 1 1 73 73 LEU N N 15 111.98 0.2 . 1 . . . . 68 LEU N . 17846 1 375 . 1 1 74 74 THR H H 1 7.36 0.04 . 1 . . . . 69 THR H . 17846 1 376 . 1 1 74 74 THR C C 13 174.35 0.4 . 1 . . . . 69 THR C . 17846 1 377 . 1 1 74 74 THR CA C 13 66.58 0.4 . 1 . . . . 69 THR CA . 17846 1 378 . 1 1 74 74 THR CB C 13 68.64 0.4 . 1 . . . . 69 THR CB . 17846 1 379 . 1 1 74 74 THR N N 15 115.86 0.2 . 1 . . . . 69 THR N . 17846 1 380 . 1 1 75 75 ASN H H 1 6.24 0.04 . 1 . . . . 70 ASN H . 17846 1 381 . 1 1 75 75 ASN HD21 H 1 6.70 0.04 . 2 . . . . 70 ASN HD21 . 17846 1 382 . 1 1 75 75 ASN HD22 H 1 7.60 0.04 . 2 . . . . 70 ASN HD22 . 17846 1 383 . 1 1 75 75 ASN CA C 13 51.90 0.4 . 1 . . . . 70 ASN CA . 17846 1 384 . 1 1 75 75 ASN CB C 13 37.12 0.4 . 1 . . . . 70 ASN CB . 17846 1 385 . 1 1 75 75 ASN CG C 13 177.18 0.4 . 1 . . . . 70 ASN CG . 17846 1 386 . 1 1 75 75 ASN N N 15 108.80 0.2 . 1 . . . . 70 ASN N . 17846 1 387 . 1 1 75 75 ASN ND2 N 15 111.56 0.2 . 1 . . . . 70 ASN ND2 . 17846 1 388 . 1 1 76 76 PRO C C 13 176.71 0.4 . 1 . . . . 71 PRO C . 17846 1 389 . 1 1 76 76 PRO CA C 13 66.04 0.4 . 1 . . . . 71 PRO CA . 17846 1 390 . 1 1 76 76 PRO CB C 13 30.46 0.4 . 1 . . . . 71 PRO CB . 17846 1 391 . 1 1 77 77 LYS H H 1 7.62 0.04 . 1 . . . . 72 LYS H . 17846 1 392 . 1 1 77 77 LYS C C 13 177.52 0.4 . 1 . . . . 72 LYS C . 17846 1 393 . 1 1 77 77 LYS CA C 13 57.90 0.4 . 1 . . . . 72 LYS CA . 17846 1 394 . 1 1 77 77 LYS CB C 13 31.91 0.4 . 1 . . . . 72 LYS CB . 17846 1 395 . 1 1 77 77 LYS N N 15 113.26 0.2 . 1 . . . . 72 LYS N . 17846 1 396 . 1 1 78 78 LYS H H 1 6.97 0.04 . 1 . . . . 73 LYS H . 17846 1 397 . 1 1 78 78 LYS C C 13 177.01 0.4 . 1 . . . . 73 LYS C . 17846 1 398 . 1 1 78 78 LYS CA C 13 57.32 0.4 . 1 . . . . 73 LYS CA . 17846 1 399 . 1 1 78 78 LYS CB C 13 33.28 0.4 . 1 . . . . 73 LYS CB . 17846 1 400 . 1 1 78 78 LYS N N 15 118.04 0.2 . 1 . . . . 73 LYS N . 17846 1 401 . 1 1 79 79 TYR H H 1 7.40 0.04 . 1 . . . . 74 TYR H . 17846 1 402 . 1 1 79 79 TYR C C 13 175.93 0.4 . 1 . . . . 74 TYR C . 17846 1 403 . 1 1 79 79 TYR CA C 13 61.46 0.4 . 1 . . . . 74 TYR CA . 17846 1 404 . 1 1 79 79 TYR CB C 13 39.99 0.4 . 1 . . . . 74 TYR CB . 17846 1 405 . 1 1 79 79 TYR N N 15 119.65 0.2 . 1 . . . . 74 TYR N . 17846 1 406 . 1 1 80 80 ILE H H 1 8.26 0.04 . 1 . . . . 75 ILE H . 17846 1 407 . 1 1 80 80 ILE CA C 13 59.00 0.4 . 1 . . . . 75 ILE CA . 17846 1 408 . 1 1 80 80 ILE CB C 13 37.66 0.4 . 1 . . . . 75 ILE CB . 17846 1 409 . 1 1 80 80 ILE N N 15 113.80 0.2 . 1 . . . . 75 ILE N . 17846 1 410 . 1 1 81 81 PRO C C 13 178.70 0.4 . 1 . . . . 76 PRO C . 17846 1 411 . 1 1 81 81 PRO CA C 13 64.24 0.4 . 1 . . . . 76 PRO CA . 17846 1 412 . 1 1 81 81 PRO CB C 13 31.10 0.4 . 1 . . . . 76 PRO CB . 17846 1 413 . 1 1 82 82 GLY H H 1 8.66 0.04 . 1 . . . . 77 GLY H . 17846 1 414 . 1 1 82 82 GLY C C 13 175.77 0.4 . 1 . . . . 77 GLY C . 17846 1 415 . 1 1 82 82 GLY CA C 13 44.59 0.4 . 1 . . . . 77 GLY CA . 17846 1 416 . 1 1 82 82 GLY N N 15 111.67 0.2 . 1 . . . . 77 GLY N . 17846 1 417 . 1 1 83 83 THR H H 1 8.27 0.04 . 1 . . . . 78 THR H . 17846 1 418 . 1 1 83 83 THR C C 13 172.65 0.4 . 1 . . . . 78 THR C . 17846 1 419 . 1 1 83 83 THR CA C 13 61.49 0.4 . 1 . . . . 78 THR CA . 17846 1 420 . 1 1 83 83 THR CB C 13 68.23 0.4 . 1 . . . . 78 THR CB . 17846 1 421 . 1 1 83 83 THR N N 15 115.23 0.2 . 1 . . . . 78 THR N . 17846 1 422 . 1 1 84 84 LYS H H 1 7.85 0.04 . 1 . . . . 79 LYS H . 17846 1 423 . 1 1 84 84 LYS C C 13 176.23 0.4 . 1 . . . . 79 LYS C . 17846 1 424 . 1 1 84 84 LYS CA C 13 55.36 0.4 . 1 . . . . 79 LYS CA . 17846 1 425 . 1 1 84 84 LYS CB C 13 32.88 0.4 . 1 . . . . 79 LYS CB . 17846 1 426 . 1 1 84 84 LYS N N 15 122.53 0.2 . 1 . . . . 79 LYS N . 17846 1 427 . 1 1 85 85 MET H H 1 7.02 0.04 . 1 . . . . 80 MET H . 17846 1 428 . 1 1 85 85 MET C C 13 172.26 0.4 . 1 . . . . 80 MET C . 17846 1 429 . 1 1 85 85 MET CA C 13 56.57 0.4 . 1 . . . . 80 MET CA . 17846 1 430 . 1 1 85 85 MET CB C 13 27.42 0.4 . 1 . . . . 80 MET CB . 17846 1 431 . 1 1 85 85 MET N N 15 123.63 0.2 . 1 . . . . 80 MET N . 17846 1 432 . 1 1 86 86 ALA H H 1 8.14 0.04 . 1 . . . . 81 ALA H . 17846 1 433 . 1 1 86 86 ALA C C 13 174.21 0.4 . 1 . . . . 81 ALA C . 17846 1 434 . 1 1 86 86 ALA CA C 13 51.11 0.4 . 1 . . . . 81 ALA CA . 17846 1 435 . 1 1 86 86 ALA CB C 13 17.31 0.4 . 1 . . . . 81 ALA CB . 17846 1 436 . 1 1 86 86 ALA N N 15 135.37 0.2 . 1 . . . . 81 ALA N . 17846 1 437 . 1 1 87 87 PHE H H 1 6.23 0.04 . 1 . . . . 82 PHE H . 17846 1 438 . 1 1 87 87 PHE C C 13 174.83 0.4 . 1 . . . . 82 PHE C . 17846 1 439 . 1 1 87 87 PHE CA C 13 56.51 0.4 . 1 . . . . 82 PHE CA . 17846 1 440 . 1 1 87 87 PHE CB C 13 41.87 0.4 . 1 . . . . 82 PHE CB . 17846 1 441 . 1 1 87 87 PHE N N 15 119.78 0.2 . 1 . . . . 82 PHE N . 17846 1 442 . 1 1 88 88 GLY H H 1 8.36 0.04 . 1 . . . . 83 GLY H . 17846 1 443 . 1 1 88 88 GLY CA C 13 46.36 0.4 . 1 . . . . 83 GLY CA . 17846 1 444 . 1 1 88 88 GLY N N 15 115.31 0.2 . 1 . . . . 83 GLY N . 17846 1 445 . 1 1 89 89 GLY C C 13 172.57 0.4 . 1 . . . . 84 GLY C . 17846 1 446 . 1 1 89 89 GLY CA C 13 43.62 0.4 . 1 . . . . 84 GLY CA . 17846 1 447 . 1 1 90 90 LEU H H 1 8.43 0.04 . 1 . . . . 85 LEU H . 17846 1 448 . 1 1 90 90 LEU C C 13 175.43 0.4 . 1 . . . . 85 LEU C . 17846 1 449 . 1 1 90 90 LEU CA C 13 53.10 0.4 . 1 . . . . 85 LEU CA . 17846 1 450 . 1 1 90 90 LEU CB C 13 32.83 0.4 . 1 . . . . 85 LEU CB . 17846 1 451 . 1 1 90 90 LEU N N 15 122.84 0.2 . 1 . . . . 85 LEU N . 17846 1 452 . 1 1 91 91 LYS H H 1 8.45 0.04 . 1 . . . . 86 LYS H . 17846 1 453 . 1 1 91 91 LYS C C 13 177.99 0.4 . 1 . . . . 86 LYS C . 17846 1 454 . 1 1 91 91 LYS CA C 13 58.29 0.4 . 1 . . . . 86 LYS CA . 17846 1 455 . 1 1 91 91 LYS CB C 13 32.80 0.4 . 1 . . . . 86 LYS CB . 17846 1 456 . 1 1 91 91 LYS N N 15 123.06 0.2 . 1 . . . . 86 LYS N . 17846 1 457 . 1 1 92 92 LYS H H 1 8.96 0.04 . 1 . . . . 87 LYS H . 17846 1 458 . 1 1 92 92 LYS C C 13 177.06 0.4 . 1 . . . . 87 LYS C . 17846 1 459 . 1 1 92 92 LYS CA C 13 56.02 0.4 . 1 . . . . 87 LYS CA . 17846 1 460 . 1 1 92 92 LYS CB C 13 32.32 0.4 . 1 . . . . 87 LYS CB . 17846 1 461 . 1 1 92 92 LYS N N 15 120.09 0.2 . 1 . . . . 87 LYS N . 17846 1 462 . 1 1 93 93 GLU H H 1 9.01 0.04 . 1 . . . . 88 GLU H . 17846 1 463 . 1 1 93 93 GLU C C 13 177.69 0.4 . 1 . . . . 88 GLU C . 17846 1 464 . 1 1 93 93 GLU CA C 13 60.33 0.4 . 1 . . . . 88 GLU CA . 17846 1 465 . 1 1 93 93 GLU CB C 13 29.80 0.4 . 1 . . . . 88 GLU CB . 17846 1 466 . 1 1 93 93 GLU N N 15 129.41 0.2 . 1 . . . . 88 GLU N . 17846 1 467 . 1 1 94 94 LYS H H 1 8.74 0.04 . 1 . . . . 89 LYS H . 17846 1 468 . 1 1 94 94 LYS C C 13 178.02 0.4 . 1 . . . . 89 LYS C . 17846 1 469 . 1 1 94 94 LYS CA C 13 59.78 0.4 . 1 . . . . 89 LYS CA . 17846 1 470 . 1 1 94 94 LYS CB C 13 32.60 0.4 . 1 . . . . 89 LYS CB . 17846 1 471 . 1 1 94 94 LYS N N 15 117.02 0.2 . 1 . . . . 89 LYS N . 17846 1 472 . 1 1 95 95 ASP H H 1 6.50 0.04 . 1 . . . . 90 ASP H . 17846 1 473 . 1 1 95 95 ASP C C 13 178.22 0.4 . 1 . . . . 90 ASP C . 17846 1 474 . 1 1 95 95 ASP CA C 13 57.06 0.4 . 1 . . . . 90 ASP CA . 17846 1 475 . 1 1 95 95 ASP CB C 13 40.40 0.4 . 1 . . . . 90 ASP CB . 17846 1 476 . 1 1 95 95 ASP N N 15 115.97 0.2 . 1 . . . . 90 ASP N . 17846 1 477 . 1 1 96 96 ARG H H 1 7.60 0.04 . 1 . . . . 91 ARG H . 17846 1 478 . 1 1 96 96 ARG C C 13 177.99 0.4 . 1 . . . . 91 ARG C . 17846 1 479 . 1 1 96 96 ARG CA C 13 61.67 0.4 . 1 . . . . 91 ARG CA . 17846 1 480 . 1 1 96 96 ARG CB C 13 30.63 0.4 . 1 . . . . 91 ARG CB . 17846 1 481 . 1 1 96 96 ARG N N 15 118.35 0.2 . 1 . . . . 91 ARG N . 17846 1 482 . 1 1 97 97 ASN H H 1 8.83 0.04 . 1 . . . . 92 ASN H . 17846 1 483 . 1 1 97 97 ASN HD21 H 1 7.25 0.04 . 2 . . . . 92 ASN HD21 . 17846 1 484 . 1 1 97 97 ASN HD22 H 1 7.29 0.04 . 2 . . . . 92 ASN HD22 . 17846 1 485 . 1 1 97 97 ASN C C 13 179.92 0.4 . 1 . . . . 92 ASN C . 17846 1 486 . 1 1 97 97 ASN CA C 13 56.19 0.4 . 1 . . . . 92 ASN CA . 17846 1 487 . 1 1 97 97 ASN CB C 13 37.28 0.4 . 1 . . . . 92 ASN CB . 17846 1 488 . 1 1 97 97 ASN CG C 13 175.89 0.4 . 1 . . . . 92 ASN CG . 17846 1 489 . 1 1 97 97 ASN N N 15 118.21 0.2 . 1 . . . . 92 ASN N . 17846 1 490 . 1 1 97 97 ASN ND2 N 15 110.60 0.2 . 1 . . . . 92 ASN ND2 . 17846 1 491 . 1 1 98 98 ASP H H 1 8.80 0.04 . 1 . . . . 93 ASP H . 17846 1 492 . 1 1 98 98 ASP C C 13 177.93 0.4 . 1 . . . . 93 ASP C . 17846 1 493 . 1 1 98 98 ASP CA C 13 59.15 0.4 . 1 . . . . 93 ASP CA . 17846 1 494 . 1 1 98 98 ASP CB C 13 40.23 0.4 . 1 . . . . 93 ASP CB . 17846 1 495 . 1 1 98 98 ASP N N 15 125.69 0.2 . 1 . . . . 93 ASP N . 17846 1 496 . 1 1 99 99 LEU H H 1 8.66 0.04 . 1 . . . . 94 LEU H . 17846 1 497 . 1 1 99 99 LEU C C 13 179.30 0.4 . 1 . . . . 94 LEU C . 17846 1 498 . 1 1 99 99 LEU CA C 13 59.06 0.4 . 1 . . . . 94 LEU CA . 17846 1 499 . 1 1 99 99 LEU CB C 13 42.16 0.4 . 1 . . . . 94 LEU CB . 17846 1 500 . 1 1 99 99 LEU N N 15 121.04 0.2 . 1 . . . . 94 LEU N . 17846 1 501 . 1 1 100 100 ILE H H 1 9.31 0.04 . 1 . . . . 95 ILE H . 17846 1 502 . 1 1 100 100 ILE C C 13 176.60 0.4 . 1 . . . . 95 ILE C . 17846 1 503 . 1 1 100 100 ILE CA C 13 66.62 0.4 . 1 . . . . 95 ILE CA . 17846 1 504 . 1 1 100 100 ILE CB C 13 37.78 0.4 . 1 . . . . 95 ILE CB . 17846 1 505 . 1 1 100 100 ILE N N 15 120.59 0.2 . 1 . . . . 95 ILE N . 17846 1 506 . 1 1 101 101 THR H H 1 8.30 0.04 . 1 . . . . 96 THR H . 17846 1 507 . 1 1 101 101 THR C C 13 177.07 0.4 . 1 . . . . 96 THR C . 17846 1 508 . 1 1 101 101 THR CA C 13 68.51 0.4 . 1 . . . . 96 THR CA . 17846 1 509 . 1 1 101 101 THR N N 15 117.96 0.2 . 1 . . . . 96 THR N . 17846 1 510 . 1 1 102 102 TYR H H 1 7.92 0.04 . 1 . . . . 97 TYR H . 17846 1 511 . 1 1 102 102 TYR C C 13 176.40 0.4 . 1 . . . . 97 TYR C . 17846 1 512 . 1 1 102 102 TYR CA C 13 61.49 0.4 . 1 . . . . 97 TYR CA . 17846 1 513 . 1 1 102 102 TYR CB C 13 38.07 0.4 . 1 . . . . 97 TYR CB . 17846 1 514 . 1 1 102 102 TYR N N 15 120.09 0.2 . 1 . . . . 97 TYR N . 17846 1 515 . 1 1 103 103 LEU H H 1 9.41 0.04 . 1 . . . . 98 LEU H . 17846 1 516 . 1 1 103 103 LEU C C 13 179.55 0.4 . 1 . . . . 98 LEU C . 17846 1 517 . 1 1 103 103 LEU CA C 13 57.74 0.4 . 1 . . . . 98 LEU CA . 17846 1 518 . 1 1 103 103 LEU CB C 13 43.32 0.4 . 1 . . . . 98 LEU CB . 17846 1 519 . 1 1 103 103 LEU N N 15 120.64 0.2 . 1 . . . . 98 LEU N . 17846 1 520 . 1 1 104 104 LYS H H 1 8.79 0.04 . 1 . . . . 99 LYS H . 17846 1 521 . 1 1 104 104 LYS C C 13 177.08 0.4 . 1 . . . . 99 LYS C . 17846 1 522 . 1 1 104 104 LYS CA C 13 59.23 0.4 . 1 . . . . 99 LYS CA . 17846 1 523 . 1 1 104 104 LYS CB C 13 31.50 0.4 . 1 . . . . 99 LYS CB . 17846 1 524 . 1 1 104 104 LYS N N 15 121.40 0.2 . 1 . . . . 99 LYS N . 17846 1 525 . 1 1 105 105 LYS H H 1 6.60 0.04 . 1 . . . . 100 LYS H . 17846 1 526 . 1 1 105 105 LYS C C 13 178.72 0.4 . 1 . . . . 100 LYS C . 17846 1 527 . 1 1 105 105 LYS CA C 13 57.19 0.4 . 1 . . . . 100 LYS CA . 17846 1 528 . 1 1 105 105 LYS CB C 13 32.50 0.4 . 1 . . . . 100 LYS CB . 17846 1 529 . 1 1 105 105 LYS N N 15 115.65 0.2 . 1 . . . . 100 LYS N . 17846 1 530 . 1 1 106 106 ALA H H 1 8.39 0.04 . 1 . . . . 101 ALA H . 17846 1 531 . 1 1 106 106 ALA C C 13 178.61 0.4 . 1 . . . . 101 ALA C . 17846 1 532 . 1 1 106 106 ALA CA C 13 53.97 0.4 . 1 . . . . 101 ALA CA . 17846 1 533 . 1 1 106 106 ALA CB C 13 18.79 0.4 . 1 . . . . 101 ALA CB . 17846 1 534 . 1 1 106 106 ALA N N 15 120.08 0.2 . 1 . . . . 101 ALA N . 17846 1 535 . 1 1 107 107 THR H H 1 7.44 0.04 . 1 . . . . 102 THR H . 17846 1 536 . 1 1 107 107 THR C C 13 173.54 0.4 . 1 . . . . 102 THR C . 17846 1 537 . 1 1 107 107 THR CA C 13 61.46 0.4 . 1 . . . . 102 THR CA . 17846 1 538 . 1 1 107 107 THR CB C 13 70.02 0.4 . 1 . . . . 102 THR CB . 17846 1 539 . 1 1 107 107 THR N N 15 102.52 0.2 . 1 . . . . 102 THR N . 17846 1 540 . 1 1 108 108 GLU H H 1 6.81 0.04 . 1 . . . . 103 GLU H . 17846 1 541 . 1 1 108 108 GLU CA C 13 58.48 0.4 . 1 . . . . 103 GLU CA . 17846 1 542 . 1 1 108 108 GLU CB C 13 30.57 0.4 . 1 . . . . 103 GLU CB . 17846 1 543 . 1 1 108 108 GLU N N 15 127.18 0.2 . 1 . . . . 103 GLU N . 17846 1 stop_ save_ save_yCc_red_low_salt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode yCc_red_low_salt _Assigned_chem_shift_list.Entry_ID 17846 _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' . . . 17846 2 6 '3D NOESY-HSQC' . . . 17846 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 8.70 0.04 . 1 . . . . -4 GLU H . 17846 2 2 . 1 1 2 2 GLU N N 15 120.41 0.2 . 1 . . . . -4 GLU N . 17846 2 3 . 1 1 3 3 PHE H H 1 8.76 0.04 . 1 . . . . -3 PHE H . 17846 2 4 . 1 1 3 3 PHE N N 15 124.70 0.2 . 1 . . . . -3 PHE N . 17846 2 5 . 1 1 4 4 LYS H H 1 6.59 0.04 . 1 . . . . -2 LYS H . 17846 2 6 . 1 1 4 4 LYS N N 15 127.83 0.2 . 1 . . . . -2 LYS N . 17846 2 7 . 1 1 5 5 ALA H H 1 7.77 0.04 . 1 . . . . -1 ALA H . 17846 2 8 . 1 1 5 5 ALA N N 15 122.87 0.2 . 1 . . . . -1 ALA N . 17846 2 9 . 1 1 6 6 GLY H H 1 8.28 0.04 . 1 . . . . 1 GLY H . 17846 2 10 . 1 1 6 6 GLY N N 15 111.05 0.2 . 1 . . . . 1 GLY N . 17846 2 11 . 1 1 7 7 SER H H 1 9.58 0.04 . 1 . . . . 2 SER H . 17846 2 12 . 1 1 7 7 SER N N 15 120.45 0.2 . 1 . . . . 2 SER N . 17846 2 13 . 1 1 8 8 ALA H H 1 9.33 0.04 . 1 . . . . 3 ALA H . 17846 2 14 . 1 1 8 8 ALA N N 15 132.11 0.2 . 1 . . . . 3 ALA N . 17846 2 15 . 1 1 9 9 LYS H H 1 8.29 0.04 . 1 . . . . 4 LYS H . 17846 2 16 . 1 1 9 9 LYS N N 15 119.59 0.2 . 1 . . . . 4 LYS N . 17846 2 17 . 1 1 10 10 LYS H H 1 7.87 0.04 . 1 . . . . 5 LYS H . 17846 2 18 . 1 1 10 10 LYS N N 15 120.45 0.2 . 1 . . . . 5 LYS N . 17846 2 19 . 1 1 11 11 GLY H H 1 8.85 0.04 . 1 . . . . 6 GLY H . 17846 2 20 . 1 1 11 11 GLY N N 15 108.01 0.2 . 1 . . . . 6 GLY N . 17846 2 21 . 1 1 12 12 ALA H H 1 8.10 0.04 . 1 . . . . 7 ALA H . 17846 2 22 . 1 1 12 12 ALA N N 15 125.29 0.2 . 1 . . . . 7 ALA N . 17846 2 23 . 1 1 13 13 THR H H 1 7.29 0.04 . 1 . . . . 8 THR H . 17846 2 24 . 1 1 13 13 THR N N 15 115.88 0.2 . 1 . . . . 8 THR N . 17846 2 25 . 1 1 14 14 LEU H H 1 8.09 0.04 . 1 . . . . 9 LEU H . 17846 2 26 . 1 1 14 14 LEU N N 15 124.27 0.2 . 1 . . . . 9 LEU N . 17846 2 27 . 1 1 15 15 PHE H H 1 8.88 0.04 . 1 . . . . 10 PHE H . 17846 2 28 . 1 1 15 15 PHE N N 15 120.80 0.2 . 1 . . . . 10 PHE N . 17846 2 29 . 1 1 16 16 LYS H H 1 8.34 0.04 . 1 . . . . 11 LYS H . 17846 2 30 . 1 1 16 16 LYS N N 15 120.02 0.2 . 1 . . . . 11 LYS N . 17846 2 31 . 1 1 17 17 THR H H 1 8.03 0.04 . 1 . . . . 12 THR H . 17846 2 32 . 1 1 17 17 THR N N 15 108.09 0.2 . 1 . . . . 12 THR N . 17846 2 33 . 1 1 18 18 ARG H H 1 8.65 0.04 . 1 . . . . 13 ARG H . 17846 2 34 . 1 1 18 18 ARG N N 15 117.21 0.2 . 1 . . . . 13 ARG N . 17846 2 35 . 1 1 19 19 CYS H H 1 8.08 0.04 . 1 . . . . 14 CYS H . 17846 2 36 . 1 1 19 19 CYS N N 15 115.47 0.2 . 1 . . . . 14 CYS N . 17846 2 37 . 1 1 20 20 LEU H H 1 7.26 0.04 . 1 . . . . 15 LEU H . 17846 2 38 . 1 1 20 20 LEU N N 15 121.72 0.2 . 1 . . . . 15 LEU N . 17846 2 39 . 1 1 21 21 GLN H H 1 8.88 0.04 . 1 . . . . 16 GLN H . 17846 2 40 . 1 1 21 21 GLN HE21 H 1 7.06 0.04 . 2 . . . . 16 GLN HE21 . 17846 2 41 . 1 1 21 21 GLN HE22 H 1 7.62 0.04 . 2 . . . . 16 GLN HE22 . 17846 2 42 . 1 1 21 21 GLN N N 15 115.93 0.2 . 1 . . . . 16 GLN N . 17846 2 43 . 1 1 21 21 GLN NE2 N 15 111.56 0.2 . 1 . . . . 16 GLN NE2 . 17846 2 44 . 1 1 22 22 CYS H H 1 7.02 0.04 . 1 . . . . 17 CYS H . 17846 2 45 . 1 1 22 22 CYS N N 15 112.82 0.2 . 1 . . . . 17 CYS N . 17846 2 46 . 1 1 23 23 HIS H H 1 6.54 0.04 . 1 . . . . 18 HIS H . 17846 2 47 . 1 1 23 23 HIS N N 15 115.94 0.2 . 1 . . . . 18 HIS N . 17846 2 48 . 1 1 24 24 THR H H 1 7.21 0.04 . 1 . . . . 19 THR H . 17846 2 49 . 1 1 24 24 THR N N 15 105.84 0.2 . 1 . . . . 19 THR N . 17846 2 50 . 1 1 25 25 VAL H H 1 7.45 0.04 . 1 . . . . 20 VAL H . 17846 2 51 . 1 1 25 25 VAL N N 15 108.72 0.2 . 1 . . . . 20 VAL N . 17846 2 52 . 1 1 26 26 GLU H H 1 8.87 0.04 . 1 . . . . 21 GLU H . 17846 2 53 . 1 1 26 26 GLU N N 15 120.41 0.2 . 1 . . . . 21 GLU N . 17846 2 54 . 1 1 27 27 LYS H H 1 8.71 0.04 . 1 . . . . 22 LYS H . 17846 2 55 . 1 1 27 27 LYS N N 15 125.56 0.2 . 1 . . . . 22 LYS N . 17846 2 56 . 1 1 28 28 GLY H H 1 9.26 0.04 . 1 . . . . 23 GLY H . 17846 2 57 . 1 1 28 28 GLY N N 15 118.13 0.2 . 1 . . . . 23 GLY N . 17846 2 58 . 1 1 29 29 GLY H H 1 7.83 0.04 . 1 . . . . 24 GLY H . 17846 2 59 . 1 1 29 29 GLY N N 15 108.23 0.2 . 1 . . . . 24 GLY N . 17846 2 60 . 1 1 31 31 HIS H H 1 8.41 0.04 . 1 . . . . 26 HIS H . 17846 2 61 . 1 1 31 31 HIS N N 15 121.14 0.2 . 1 . . . . 26 HIS N . 17846 2 62 . 1 1 32 32 LYS H H 1 7.71 0.04 . 1 . . . . 27 LYS H . 17846 2 63 . 1 1 32 32 LYS N N 15 125.40 0.2 . 1 . . . . 27 LYS N . 17846 2 64 . 1 1 33 33 VAL H H 1 7.04 0.04 . 1 . . . . 28 VAL H . 17846 2 65 . 1 1 33 33 VAL N N 15 121.97 0.2 . 1 . . . . 28 VAL N . 17846 2 66 . 1 1 34 34 GLY H H 1 7.70 0.04 . 1 . . . . 29 GLY H . 17846 2 67 . 1 1 34 34 GLY N N 15 106.27 0.2 . 1 . . . . 29 GLY N . 17846 2 68 . 1 1 36 36 ASN H H 1 10.82 0.04 . 1 . . . . 31 ASN H . 17846 2 69 . 1 1 36 36 ASN HD21 H 1 7.45 0.04 . 2 . . . . 31 ASN HD21 . 17846 2 70 . 1 1 36 36 ASN HD22 H 1 7.87 0.04 . 2 . . . . 31 ASN HD22 . 17846 2 71 . 1 1 36 36 ASN N N 15 124.91 0.2 . 1 . . . . 31 ASN N . 17846 2 72 . 1 1 36 36 ASN ND2 N 15 115.23 0.2 . 1 . . . . 31 ASN ND2 . 17846 2 73 . 1 1 37 37 LEU H H 1 7.79 0.04 . 1 . . . . 32 LEU H . 17846 2 74 . 1 1 37 37 LEU N N 15 121.56 0.2 . 1 . . . . 32 LEU N . 17846 2 75 . 1 1 38 38 HIS H H 1 7.47 0.04 . 1 . . . . 33 HIS H . 17846 2 76 . 1 1 38 38 HIS N N 15 118.56 0.2 . 1 . . . . 33 HIS N . 17846 2 77 . 1 1 39 39 GLY H H 1 9.10 0.04 . 1 . . . . 34 GLY H . 17846 2 78 . 1 1 39 39 GLY N N 15 116.16 0.2 . 1 . . . . 34 GLY N . 17846 2 79 . 1 1 40 40 ILE H H 1 7.20 0.04 . 1 . . . . 35 ILE H . 17846 2 80 . 1 1 40 40 ILE N N 15 117.46 0.2 . 1 . . . . 35 ILE N . 17846 2 81 . 1 1 41 41 PHE H H 1 8.02 0.04 . 1 . . . . 36 PHE H . 17846 2 82 . 1 1 41 41 PHE N N 15 116.39 0.2 . 1 . . . . 36 PHE N . 17846 2 83 . 1 1 42 42 GLY H H 1 8.78 0.04 . 1 . . . . 37 GLY H . 17846 2 84 . 1 1 42 42 GLY N N 15 110.52 0.2 . 1 . . . . 37 GLY N . 17846 2 85 . 1 1 43 43 ARG H H 1 8.12 0.04 . 1 . . . . 38 ARG H . 17846 2 86 . 1 1 43 43 ARG N N 15 121.32 0.2 . 1 . . . . 38 ARG N . 17846 2 87 . 1 1 44 44 HIS H H 1 7.96 0.04 . 1 . . . . 39 HIS H . 17846 2 88 . 1 1 44 44 HIS N N 15 116.45 0.2 . 1 . . . . 39 HIS N . 17846 2 89 . 1 1 45 45 SER H H 1 8.70 0.04 . 1 . . . . 40 SER H . 17846 2 90 . 1 1 45 45 SER N N 15 116.24 0.2 . 1 . . . . 40 SER N . 17846 2 91 . 1 1 46 46 GLY H H 1 8.23 0.04 . 1 . . . . 41 GLY H . 17846 2 92 . 1 1 46 46 GLY N N 15 113.11 0.2 . 1 . . . . 41 GLY N . 17846 2 93 . 1 1 47 47 GLN H H 1 8.22 0.04 . 1 . . . . 42 GLN H . 17846 2 94 . 1 1 47 47 GLN HE21 H 1 6.81 0.04 . 2 . . . . 42 GLN HE21 . 17846 2 95 . 1 1 47 47 GLN HE22 H 1 7.55 0.04 . 2 . . . . 42 GLN HE22 . 17846 2 96 . 1 1 47 47 GLN N N 15 114.52 0.2 . 1 . . . . 42 GLN N . 17846 2 97 . 1 1 47 47 GLN NE2 N 15 112.78 0.2 . 1 . . . . 42 GLN NE2 . 17846 2 98 . 1 1 48 48 ALA H H 1 8.71 0.04 . 1 . . . . 43 ALA H . 17846 2 99 . 1 1 48 48 ALA N N 15 125.58 0.2 . 1 . . . . 43 ALA N . 17846 2 100 . 1 1 49 49 GLU H H 1 8.80 0.04 . 1 . . . . 44 GLU H . 17846 2 101 . 1 1 49 49 GLU N N 15 125.40 0.2 . 1 . . . . 44 GLU N . 17846 2 102 . 1 1 50 50 GLY H H 1 9.21 0.04 . 1 . . . . 45 GLY H . 17846 2 103 . 1 1 50 50 GLY N N 15 113.90 0.2 . 1 . . . . 45 GLY N . 17846 2 104 . 1 1 51 51 TYR H H 1 7.19 0.04 . 1 . . . . 46 TYR H . 17846 2 105 . 1 1 51 51 TYR N N 15 120.09 0.2 . 1 . . . . 46 TYR N . 17846 2 106 . 1 1 52 52 SER H H 1 6.96 0.04 . 1 . . . . 47 SER H . 17846 2 107 . 1 1 52 52 SER N N 15 122.88 0.2 . 1 . . . . 47 SER N . 17846 2 108 . 1 1 53 53 TYR H H 1 8.24 0.04 . 1 . . . . 48 TYR H . 17846 2 109 . 1 1 53 53 TYR N N 15 126.04 0.2 . 1 . . . . 48 TYR N . 17846 2 110 . 1 1 54 54 THR H H 1 10.29 0.04 . 1 . . . . 49 THR H . 17846 2 111 . 1 1 54 54 THR N N 15 112.86 0.2 . 1 . . . . 49 THR N . 17846 2 112 . 1 1 55 55 ASP H H 1 8.69 0.04 . 1 . . . . 50 ASP H . 17846 2 113 . 1 1 55 55 ASP N N 15 120.86 0.2 . 1 . . . . 50 ASP N . 17846 2 114 . 1 1 56 56 ALA H H 1 7.73 0.04 . 1 . . . . 51 ALA H . 17846 2 115 . 1 1 56 56 ALA N N 15 119.39 0.2 . 1 . . . . 51 ALA N . 17846 2 116 . 1 1 57 57 ASN H H 1 8.25 0.04 . 1 . . . . 52 ASN H . 17846 2 117 . 1 1 57 57 ASN HD21 H 1 7.25 0.04 . 2 . . . . 52 ASN HD21 . 17846 2 118 . 1 1 57 57 ASN HD22 H 1 8.84 0.04 . 2 . . . . 52 ASN HD22 . 17846 2 119 . 1 1 57 57 ASN N N 15 119.13 0.2 . 1 . . . . 52 ASN N . 17846 2 120 . 1 1 57 57 ASN ND2 N 15 107.02 0.2 . 1 . . . . 52 ASN ND2 . 17846 2 121 . 1 1 58 58 ILE H H 1 7.68 0.04 . 1 . . . . 53 ILE H . 17846 2 122 . 1 1 58 58 ILE N N 15 120.70 0.2 . 1 . . . . 53 ILE N . 17846 2 123 . 1 1 59 59 LYS H H 1 9.09 0.04 . 1 . . . . 54 LYS H . 17846 2 124 . 1 1 59 59 LYS N N 15 118.87 0.2 . 1 . . . . 54 LYS N . 17846 2 125 . 1 1 60 60 LYS H H 1 7.46 0.04 . 1 . . . . 55 LYS H . 17846 2 126 . 1 1 60 60 LYS N N 15 119.65 0.2 . 1 . . . . 55 LYS N . 17846 2 127 . 1 1 61 61 ASN H H 1 7.04 0.04 . 1 . . . . 56 ASN H . 17846 2 128 . 1 1 61 61 ASN HD21 H 1 6.36 0.04 . 2 . . . . 56 ASN HD21 . 17846 2 129 . 1 1 61 61 ASN HD22 H 1 7.67 0.04 . 2 . . . . 56 ASN HD22 . 17846 2 130 . 1 1 61 61 ASN N N 15 112.86 0.2 . 1 . . . . 56 ASN N . 17846 2 131 . 1 1 61 61 ASN ND2 N 15 108.72 0.2 . 1 . . . . 56 ASN ND2 . 17846 2 132 . 1 1 62 62 VAL H H 1 7.39 0.04 . 1 . . . . 57 VAL H . 17846 2 133 . 1 1 62 62 VAL N N 15 116.58 0.2 . 1 . . . . 57 VAL N . 17846 2 134 . 1 1 63 63 LEU H H 1 8.29 0.04 . 1 . . . . 58 LEU H . 17846 2 135 . 1 1 63 63 LEU N N 15 128.00 0.2 . 1 . . . . 58 LEU N . 17846 2 136 . 1 1 64 64 TRP H H 1 8.05 0.04 . 1 . . . . 59 TRP H . 17846 2 137 . 1 1 64 64 TRP N N 15 128.95 0.2 . 1 . . . . 59 TRP N . 17846 2 138 . 1 1 65 65 ASP H H 1 9.37 0.04 . 1 . . . . 60 ASP H . 17846 2 139 . 1 1 65 65 ASP N N 15 125.44 0.2 . 1 . . . . 60 ASP N . 17846 2 140 . 1 1 66 66 GLU H H 1 10.28 0.04 . 1 . . . . 61 GLU H . 17846 2 141 . 1 1 66 66 GLU N N 15 117.51 0.2 . 1 . . . . 61 GLU N . 17846 2 142 . 1 1 67 67 ASN H H 1 8.26 0.04 . 1 . . . . 62 ASN H . 17846 2 143 . 1 1 67 67 ASN HD21 H 1 7.17 0.04 . 2 . . . . 62 ASN HD21 . 17846 2 144 . 1 1 67 67 ASN HD22 H 1 7.79 0.04 . 2 . . . . 62 ASN HD22 . 17846 2 145 . 1 1 67 67 ASN N N 15 116.43 0.2 . 1 . . . . 62 ASN N . 17846 2 146 . 1 1 67 67 ASN ND2 N 15 113.69 0.2 . 1 . . . . 62 ASN ND2 . 17846 2 147 . 1 1 68 68 ASN H H 1 9.58 0.04 . 1 . . . . 63 ASN H . 17846 2 148 . 1 1 68 68 ASN HD21 H 1 6.97 0.04 . 2 . . . . 63 ASN HD21 . 17846 2 149 . 1 1 68 68 ASN N N 15 122.20 0.2 . 1 . . . . 63 ASN N . 17846 2 150 . 1 1 68 68 ASN ND2 N 15 111.19 0.2 . 1 . . . . 63 ASN ND2 . 17846 2 151 . 1 1 69 69 MET H H 1 8.99 0.04 . 1 . . . . 64 MET H . 17846 2 152 . 1 1 69 69 MET N N 15 121.34 0.2 . 1 . . . . 64 MET N . 17846 2 153 . 1 1 70 70 SER H H 1 7.89 0.04 . 1 . . . . 65 SER H . 17846 2 154 . 1 1 70 70 SER N N 15 114.16 0.2 . 1 . . . . 65 SER N . 17846 2 155 . 1 1 71 71 GLU H H 1 7.82 0.04 . 1 . . . . 66 GLU H . 17846 2 156 . 1 1 71 71 GLU N N 15 121.02 0.2 . 1 . . . . 66 GLU N . 17846 2 157 . 1 1 72 72 TYR H H 1 8.37 0.04 . 1 . . . . 67 TYR H . 17846 2 158 . 1 1 72 72 TYR N N 15 121.73 0.2 . 1 . . . . 67 TYR N . 17846 2 159 . 1 1 73 73 LEU H H 1 8.31 0.04 . 1 . . . . 68 LEU H . 17846 2 160 . 1 1 73 73 LEU N N 15 112.05 0.2 . 1 . . . . 68 LEU N . 17846 2 161 . 1 1 74 74 THR H H 1 7.36 0.04 . 1 . . . . 69 THR H . 17846 2 162 . 1 1 74 74 THR N N 15 115.91 0.2 . 1 . . . . 69 THR N . 17846 2 163 . 1 1 75 75 ASN H H 1 6.23 0.04 . 1 . . . . 70 ASN H . 17846 2 164 . 1 1 75 75 ASN HD21 H 1 6.69 0.04 . 2 . . . . 70 ASN HD21 . 17846 2 165 . 1 1 75 75 ASN HD22 H 1 7.62 0.04 . 2 . . . . 70 ASN HD22 . 17846 2 166 . 1 1 75 75 ASN N N 15 108.70 0.2 . 1 . . . . 70 ASN N . 17846 2 167 . 1 1 75 75 ASN ND2 N 15 111.65 0.2 . 1 . . . . 70 ASN ND2 . 17846 2 168 . 1 1 77 77 LYS H H 1 7.61 0.04 . 1 . . . . 72 LYS H . 17846 2 169 . 1 1 77 77 LYS N N 15 113.33 0.2 . 1 . . . . 72 LYS N . 17846 2 170 . 1 1 78 78 LYS H H 1 6.97 0.04 . 1 . . . . 73 LYS H . 17846 2 171 . 1 1 78 78 LYS N N 15 118.11 0.2 . 1 . . . . 73 LYS N . 17846 2 172 . 1 1 79 79 TYR H H 1 7.39 0.04 . 1 . . . . 74 TYR H . 17846 2 173 . 1 1 79 79 TYR N N 15 119.70 0.2 . 1 . . . . 74 TYR N . 17846 2 174 . 1 1 80 80 ILE H H 1 8.26 0.04 . 1 . . . . 75 ILE H . 17846 2 175 . 1 1 80 80 ILE N N 15 113.82 0.2 . 1 . . . . 75 ILE N . 17846 2 176 . 1 1 82 82 GLY H H 1 8.66 0.04 . 1 . . . . 77 GLY H . 17846 2 177 . 1 1 82 82 GLY N N 15 111.65 0.2 . 1 . . . . 77 GLY N . 17846 2 178 . 1 1 83 83 THR H H 1 8.27 0.04 . 1 . . . . 78 THR H . 17846 2 179 . 1 1 83 83 THR N N 15 115.29 0.2 . 1 . . . . 78 THR N . 17846 2 180 . 1 1 84 84 LYS H H 1 7.86 0.04 . 1 . . . . 79 LYS H . 17846 2 181 . 1 1 84 84 LYS N N 15 122.63 0.2 . 1 . . . . 79 LYS N . 17846 2 182 . 1 1 85 85 MET H H 1 7.03 0.04 . 1 . . . . 80 MET H . 17846 2 183 . 1 1 85 85 MET N N 15 123.72 0.2 . 1 . . . . 80 MET N . 17846 2 184 . 1 1 86 86 ALA H H 1 8.15 0.04 . 1 . . . . 81 ALA H . 17846 2 185 . 1 1 86 86 ALA N N 15 135.43 0.2 . 1 . . . . 81 ALA N . 17846 2 186 . 1 1 87 87 PHE H H 1 6.21 0.04 . 1 . . . . 82 PHE H . 17846 2 187 . 1 1 87 87 PHE N N 15 119.82 0.2 . 1 . . . . 82 PHE N . 17846 2 188 . 1 1 90 90 LEU H H 1 8.42 0.04 . 1 . . . . 85 LEU H . 17846 2 189 . 1 1 90 90 LEU N N 15 123.01 0.2 . 1 . . . . 85 LEU N . 17846 2 190 . 1 1 91 91 LYS H H 1 8.55 0.04 . 1 . . . . 86 LYS H . 17846 2 191 . 1 1 91 91 LYS N N 15 123.37 0.2 . 1 . . . . 86 LYS N . 17846 2 192 . 1 1 92 92 LYS H H 1 8.95 0.04 . 1 . . . . 87 LYS H . 17846 2 193 . 1 1 92 92 LYS N N 15 120.23 0.2 . 1 . . . . 87 LYS N . 17846 2 194 . 1 1 93 93 GLU H H 1 9.01 0.04 . 1 . . . . 88 GLU H . 17846 2 195 . 1 1 93 93 GLU N N 15 129.37 0.2 . 1 . . . . 88 GLU N . 17846 2 196 . 1 1 94 94 LYS H H 1 8.75 0.04 . 1 . . . . 89 LYS H . 17846 2 197 . 1 1 94 94 LYS N N 15 117.05 0.2 . 1 . . . . 89 LYS N . 17846 2 198 . 1 1 95 95 ASP H H 1 6.49 0.04 . 1 . . . . 90 ASP H . 17846 2 199 . 1 1 95 95 ASP N N 15 116.00 0.2 . 1 . . . . 90 ASP N . 17846 2 200 . 1 1 96 96 ARG H H 1 7.59 0.04 . 1 . . . . 91 ARG H . 17846 2 201 . 1 1 96 96 ARG N N 15 118.39 0.2 . 1 . . . . 91 ARG N . 17846 2 202 . 1 1 97 97 ASN H H 1 8.82 0.04 . 1 . . . . 92 ASN H . 17846 2 203 . 1 1 97 97 ASN HD21 H 1 7.24 0.04 . 2 . . . . 92 ASN HD21 . 17846 2 204 . 1 1 97 97 ASN HD22 H 1 7.29 0.04 . 2 . . . . 92 ASN HD22 . 17846 2 205 . 1 1 97 97 ASN N N 15 118.32 0.2 . 1 . . . . 92 ASN N . 17846 2 206 . 1 1 97 97 ASN ND2 N 15 110.62 0.2 . 1 . . . . 92 ASN ND2 . 17846 2 207 . 1 1 98 98 ASP H H 1 8.83 0.04 . 1 . . . . 93 ASP H . 17846 2 208 . 1 1 98 98 ASP N N 15 125.90 0.2 . 1 . . . . 93 ASP N . 17846 2 209 . 1 1 99 99 LEU H H 1 8.67 0.04 . 1 . . . . 94 LEU H . 17846 2 210 . 1 1 99 99 LEU N N 15 121.09 0.2 . 1 . . . . 94 LEU N . 17846 2 211 . 1 1 100 100 ILE H H 1 9.30 0.04 . 1 . . . . 95 ILE H . 17846 2 212 . 1 1 100 100 ILE N N 15 120.61 0.2 . 1 . . . . 95 ILE N . 17846 2 213 . 1 1 101 101 THR H H 1 8.29 0.04 . 1 . . . . 96 THR H . 17846 2 214 . 1 1 101 101 THR N N 15 118.03 0.2 . 1 . . . . 96 THR N . 17846 2 215 . 1 1 102 102 TYR H H 1 7.92 0.04 . 1 . . . . 97 TYR H . 17846 2 216 . 1 1 102 102 TYR N N 15 120.13 0.2 . 1 . . . . 97 TYR N . 17846 2 217 . 1 1 103 103 LEU H H 1 9.41 0.04 . 1 . . . . 98 LEU H . 17846 2 218 . 1 1 103 103 LEU N N 15 120.70 0.2 . 1 . . . . 98 LEU N . 17846 2 219 . 1 1 104 104 LYS H H 1 8.79 0.04 . 1 . . . . 99 LYS H . 17846 2 220 . 1 1 104 104 LYS N N 15 121.47 0.2 . 1 . . . . 99 LYS N . 17846 2 221 . 1 1 105 105 LYS H H 1 6.59 0.04 . 1 . . . . 100 LYS H . 17846 2 222 . 1 1 105 105 LYS N N 15 115.64 0.2 . 1 . . . . 100 LYS N . 17846 2 223 . 1 1 106 106 ALA H H 1 8.39 0.04 . 1 . . . . 101 ALA H . 17846 2 224 . 1 1 106 106 ALA N N 15 120.18 0.2 . 1 . . . . 101 ALA N . 17846 2 225 . 1 1 107 107 THR H H 1 7.44 0.04 . 1 . . . . 102 THR H . 17846 2 226 . 1 1 107 107 THR N N 15 102.55 0.2 . 1 . . . . 102 THR N . 17846 2 227 . 1 1 108 108 GLU H H 1 6.80 0.04 . 1 . . . . 103 GLU H . 17846 2 228 . 1 1 108 108 GLU N N 15 127.29 0.2 . 1 . . . . 103 GLU N . 17846 2 stop_ save_