data_17847 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17847 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of oxidized horse heart 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. . 17847 2 Karen 'Van de Water' . . . 17847 3 Sophie Vanwetswinkel . . . 17847 4 Nico 'van Nuland' . 'A. J.' . 17847 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17847 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 298 17847 '15N chemical shifts' 208 17847 '1H chemical shifts' 224 17847 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 . 17847 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17845 yCc 17847 BMRB 17846 yCc 17847 BMRB 17848 hCc 17847 BMRB 5828 'backbone assignments for H26N/H33N mutant' 17847 BMRB 5830 'backbone amide assignments for the wt protein' 17847 PDB 1AKK 'NMR structure' 17847 PDB 1HRC 'X-ray structure' 17847 PDB 1OCD 'NMR structure' 17847 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17847 _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. . 17847 1 2 Sophie Vanwetswinkel . . . 17847 1 3 Karen 'Van de Water' . . . 17847 1 4 Nico 'van Nuland' . 'A. J.' . 17847 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17847 _Assembly.ID 1 _Assembly.Name hCc _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 hCc 1 $hCc A . yes native no no . . . 17847 1 2 HEC 2 $HEC B . no native no no . . . 17847 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 14 14 SG . 2 HEC 2 HEC 1 1 HEC HEC yCc 14 CYS SG . HEC 1 HEC HEC 17847 1 2 coordination single . 1 yCc 1 CYS 17 17 SG . 2 HEC 2 HEC 1 1 HEC HEC yCc 17 CYS SG . HEC 1 HEC HEC 17847 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 14 14 HG 1 14 CYS HG 17847 1 . 2 1 1 CYS 17 17 HG 1 17 CYS HG 17847 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 5828 . . 'solution NMR' . . 'backbone assignments for H26N/H33N mutant' 17847 1 yes BMRB 5830 . . 'solution NMR' . . 'backbone amide assignments for the wt protein' 17847 1 yes PDB 1AKK . . 'solution NMR' . . 'NMR structure' 17847 1 yes PDB 1HRC . . X-ray . . 'X-ray structure' 17847 1 yes PDB 1OCD . . 'solution NMR' . . 'NMR structure' 17847 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 17847 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hCc _Entity.Sf_category entity _Entity.Sf_framecode hCc _Entity.Entry_ID 17847 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hCc _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 ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _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 1058 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 2 no BMRB 1107 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 3 no BMRB 1108 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 4 no BMRB 1109 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 5 no BMRB 1110 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 6 no BMRB 1111 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 7 no BMRB 1112 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 8 no BMRB 1113 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 9 no BMRB 1114 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 10 no BMRB 1116 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 11 no BMRB 1170 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 12 no BMRB 1171 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 13 no BMRB 1404 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 14 no BMRB 16759 . cytochrome_c . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 15 no BMRB 17120 . cytc . . . . . 100.00 105 99.04 100.00 6.87e-68 . . . . 17847 1 16 no BMRB 17340 . cytc . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 17 no BMRB 1736 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 18 no BMRB 1783 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 19 no BMRB 17848 . hCc . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 20 no BMRB 1785 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 21 no BMRB 1787 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 22 no BMRB 1789 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 23 no BMRB 216 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 24 no BMRB 220 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 25 no BMRB 224 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 26 no BMRB 2366 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 27 no BMRB 2367 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 28 no BMRB 2368 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 29 no BMRB 243 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 30 no BMRB 244 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 31 no BMRB 25640 . entity_1 . . . . . 100.00 105 99.04 99.04 8.72e-67 . . . . 17847 1 32 no BMRB 274 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 33 no BMRB 285 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 34 no BMRB 286 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 35 no BMRB 316 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 36 no BMRB 317 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 37 no BMRB 336 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 38 no BMRB 4189 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 39 no BMRB 436 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 40 no BMRB 437 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 41 no BMRB 438 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 42 no BMRB 439 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 17847 1 43 no PDB 1AKK . "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 44 no PDB 1CRC . "Cytochrome C At Low Ionic Strength" . . . . . 100.00 105 100.00 100.00 4.49e-68 . . . . 17847 1 45 no PDB 1FI7 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 46 no PDB 1FI9 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 47 no PDB 1GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 17847 1 48 no PDB 1HRC . "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" . . . . . 100.00 105 100.00 100.00 4.49e-68 . . . . 17847 1 49 no PDB 1I5T . "Solution Structure Of Cyanoferricytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 50 no PDB 1LC1 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 51 no PDB 1LC2 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 52 no PDB 1M60 . "Solution Structure Of Zinc-Substituted Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 53 no PDB 1OCD . "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 54 no PDB 1U75 . "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 55 no PDB 1WEJ . "Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution" . . . . . 100.00 105 100.00 100.00 4.49e-68 . . . . 17847 1 56 no PDB 2B4Z . "Crystal Structure Of Cytochrome C From Bovine Heart At 1.5 A Resolution." . . . . . 100.00 104 97.12 98.08 8.45e-66 . . . . 17847 1 57 no PDB 2FRC . "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 58 no PDB 2GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 59 no PDB 2PCB . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 60 no PDB 2YBB . "Fitted Model For Bovine Mitochondrial Supercomplex I1iii2iv1 By Single Particle Cryo-Em (Emd-1876)" . . . . . 100.00 104 97.12 98.08 8.45e-66 . . . . 17847 1 61 no PDB 3J2T . "An Improved Model Of The Human Apoptosome" . . . . . 100.00 104 97.12 98.08 8.45e-66 . . . . 17847 1 62 no PDB 3NBS . "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 63 no PDB 3NBT . "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 64 no PDB 3O1Y . "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 100.00 105 100.00 100.00 4.49e-68 . . . . 17847 1 65 no PDB 3O20 . "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 100.00 105 100.00 100.00 4.49e-68 . . . . 17847 1 66 no PDB 3WC8 . "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 67 no PDB 3WUI . "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 68 no PDB 4NFG . "K13r Mutant Of Horse Cytochrome C And Yeast Cytochrome C Peroxidase Complex" . . . . . 100.00 104 97.12 100.00 4.02e-66 . . . . 17847 1 69 no PDB 4RSZ . "The X-ray Structure Of The Primary Adduct Formed In The Reaction Between Cisplatin And Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 70 no GB AAB33495 . "apocytochrome c [horses, heart, Peptide, 104 aa]" . . . . . 100.00 104 98.08 98.08 4.54e-66 . . . . 17847 1 71 no GB AAI05398 . "Cytochrome c, somatic [Bos taurus]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 72 no GB AAX77008 . "cytochrome c-like protein [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 73 no GB ABA06541 . "mitochondrial cytochrome c [Bubalus bubalis]" . . . . . 100.00 104 97.12 98.08 8.45e-66 . . . . 17847 1 74 no GB AEB61027 . "cytochrome c-like protein, partial [Equus caballus]" . . . . . 100.00 127 100.00 100.00 1.28e-68 . . . . 17847 1 75 no PRF 610169A . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 17847 1 76 no PRF 711086A . "cytochrome c" . . . . . 100.00 104 97.12 100.00 2.47e-67 . . . . 17847 1 77 no REF NP_001039526 . "cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 78 no REF NP_001123442 . "cytochrome c [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 79 no REF NP_001157486 . "cytochrome c [Equus caballus]" . . . . . 100.00 105 99.04 100.00 6.87e-68 . . . . 17847 1 80 no REF XP_004007999 . "PREDICTED: cytochrome c [Ovis aries]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 81 no REF XP_004418964 . "PREDICTED: cytochrome c-like [Ceratotherium simum simum]" . . . . . 100.00 105 98.08 99.04 2.60e-67 . . . . 17847 1 82 no SP P00004 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 100.00 100.00 3.45e-68 . . . . 17847 1 83 no SP P62894 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 84 no SP P62895 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 85 no SP P62896 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 86 no SP P68096 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 99.04 100.00 6.87e-68 . . . . 17847 1 87 no TPG DAA30512 . "TPA: cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 17847 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transfer' 17847 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 1 GLY . 17847 1 2 2 ASP . 17847 1 3 3 VAL . 17847 1 4 4 GLU . 17847 1 5 5 LYS . 17847 1 6 6 GLY . 17847 1 7 7 LYS . 17847 1 8 8 LYS . 17847 1 9 9 ILE . 17847 1 10 10 PHE . 17847 1 11 11 VAL . 17847 1 12 12 GLN . 17847 1 13 13 LYS . 17847 1 14 14 CYS . 17847 1 15 15 ALA . 17847 1 16 16 GLN . 17847 1 17 17 CYS . 17847 1 18 18 HIS . 17847 1 19 19 THR . 17847 1 20 20 VAL . 17847 1 21 21 GLU . 17847 1 22 22 LYS . 17847 1 23 23 GLY . 17847 1 24 24 GLY . 17847 1 25 25 LYS . 17847 1 26 26 HIS . 17847 1 27 27 LYS . 17847 1 28 28 THR . 17847 1 29 29 GLY . 17847 1 30 30 PRO . 17847 1 31 31 ASN . 17847 1 32 32 LEU . 17847 1 33 33 HIS . 17847 1 34 34 GLY . 17847 1 35 35 LEU . 17847 1 36 36 PHE . 17847 1 37 37 GLY . 17847 1 38 38 ARG . 17847 1 39 39 LYS . 17847 1 40 40 THR . 17847 1 41 41 GLY . 17847 1 42 42 GLN . 17847 1 43 43 ALA . 17847 1 44 44 PRO . 17847 1 45 45 GLY . 17847 1 46 46 PHE . 17847 1 47 47 THR . 17847 1 48 48 TYR . 17847 1 49 49 THR . 17847 1 50 50 ASP . 17847 1 51 51 ALA . 17847 1 52 52 ASN . 17847 1 53 53 LYS . 17847 1 54 54 ASN . 17847 1 55 55 LYS . 17847 1 56 56 GLY . 17847 1 57 57 ILE . 17847 1 58 58 THR . 17847 1 59 59 TRP . 17847 1 60 60 LYS . 17847 1 61 61 GLU . 17847 1 62 62 GLU . 17847 1 63 63 THR . 17847 1 64 64 LEU . 17847 1 65 65 MET . 17847 1 66 66 GLU . 17847 1 67 67 TYR . 17847 1 68 68 LEU . 17847 1 69 69 GLU . 17847 1 70 70 ASN . 17847 1 71 71 PRO . 17847 1 72 72 LYS . 17847 1 73 73 LYS . 17847 1 74 74 TYR . 17847 1 75 75 ILE . 17847 1 76 76 PRO . 17847 1 77 77 GLY . 17847 1 78 78 THR . 17847 1 79 79 LYS . 17847 1 80 80 MET . 17847 1 81 81 ILE . 17847 1 82 82 PHE . 17847 1 83 83 ALA . 17847 1 84 84 GLY . 17847 1 85 85 ILE . 17847 1 86 86 LYS . 17847 1 87 87 LYS . 17847 1 88 88 LYS . 17847 1 89 89 THR . 17847 1 90 90 GLU . 17847 1 91 91 ARG . 17847 1 92 92 GLU . 17847 1 93 93 ASP . 17847 1 94 94 LEU . 17847 1 95 95 ILE . 17847 1 96 96 ALA . 17847 1 97 97 TYR . 17847 1 98 98 LEU . 17847 1 99 99 LYS . 17847 1 100 100 LYS . 17847 1 101 101 ALA . 17847 1 102 102 THR . 17847 1 103 103 ASN . 17847 1 104 104 GLU . 17847 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 . GLY 1 1 17847 1 . ASP 2 2 17847 1 . VAL 3 3 17847 1 . GLU 4 4 17847 1 . LYS 5 5 17847 1 . GLY 6 6 17847 1 . LYS 7 7 17847 1 . LYS 8 8 17847 1 . ILE 9 9 17847 1 . PHE 10 10 17847 1 . VAL 11 11 17847 1 . GLN 12 12 17847 1 . LYS 13 13 17847 1 . CYS 14 14 17847 1 . ALA 15 15 17847 1 . GLN 16 16 17847 1 . CYS 17 17 17847 1 . HIS 18 18 17847 1 . THR 19 19 17847 1 . VAL 20 20 17847 1 . GLU 21 21 17847 1 . LYS 22 22 17847 1 . GLY 23 23 17847 1 . GLY 24 24 17847 1 . LYS 25 25 17847 1 . HIS 26 26 17847 1 . LYS 27 27 17847 1 . THR 28 28 17847 1 . GLY 29 29 17847 1 . PRO 30 30 17847 1 . ASN 31 31 17847 1 . LEU 32 32 17847 1 . HIS 33 33 17847 1 . GLY 34 34 17847 1 . LEU 35 35 17847 1 . PHE 36 36 17847 1 . GLY 37 37 17847 1 . ARG 38 38 17847 1 . LYS 39 39 17847 1 . THR 40 40 17847 1 . GLY 41 41 17847 1 . GLN 42 42 17847 1 . ALA 43 43 17847 1 . PRO 44 44 17847 1 . GLY 45 45 17847 1 . PHE 46 46 17847 1 . THR 47 47 17847 1 . TYR 48 48 17847 1 . THR 49 49 17847 1 . ASP 50 50 17847 1 . ALA 51 51 17847 1 . ASN 52 52 17847 1 . LYS 53 53 17847 1 . ASN 54 54 17847 1 . LYS 55 55 17847 1 . GLY 56 56 17847 1 . ILE 57 57 17847 1 . THR 58 58 17847 1 . TRP 59 59 17847 1 . LYS 60 60 17847 1 . GLU 61 61 17847 1 . GLU 62 62 17847 1 . THR 63 63 17847 1 . LEU 64 64 17847 1 . MET 65 65 17847 1 . GLU 66 66 17847 1 . TYR 67 67 17847 1 . LEU 68 68 17847 1 . GLU 69 69 17847 1 . ASN 70 70 17847 1 . PRO 71 71 17847 1 . LYS 72 72 17847 1 . LYS 73 73 17847 1 . TYR 74 74 17847 1 . ILE 75 75 17847 1 . PRO 76 76 17847 1 . GLY 77 77 17847 1 . THR 78 78 17847 1 . LYS 79 79 17847 1 . MET 80 80 17847 1 . ILE 81 81 17847 1 . PHE 82 82 17847 1 . ALA 83 83 17847 1 . GLY 84 84 17847 1 . ILE 85 85 17847 1 . LYS 86 86 17847 1 . LYS 87 87 17847 1 . LYS 88 88 17847 1 . THR 89 89 17847 1 . GLU 90 90 17847 1 . ARG 91 91 17847 1 . GLU 92 92 17847 1 . ASP 93 93 17847 1 . LEU 94 94 17847 1 . ILE 95 95 17847 1 . ALA 96 96 17847 1 . TYR 97 97 17847 1 . LEU 98 98 17847 1 . LYS 99 99 17847 1 . LYS 100 100 17847 1 . ALA 101 101 17847 1 . THR 102 102 17847 1 . ASN 103 103 17847 1 . GLU 104 104 17847 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 17847 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 17847 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 17847 _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 $hCc . 9796 organism . 'Equus caballus' horse . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 17847 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 17847 _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 $hCc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pUCcc . . . . . . 17847 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 17847 _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 Thu Aug 11 16:18:10 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 17847 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 17847 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 17847 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 17847 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 17847 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 17847 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 17847 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 17847 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 . 17847 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 17847 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 17847 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 17847 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 17847 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 17847 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 17847 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 17847 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 17847 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 17847 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 17847 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 17847 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 17847 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 17847 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 17847 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 17847 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 17847 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 17847 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 17847 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 17847 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 17847 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 17847 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 17847 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 17847 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 17847 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 17847 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 17847 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 17847 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 17847 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 17847 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 17847 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 17847 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 17847 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 17847 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 17847 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 17847 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 17847 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 17847 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 17847 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 17847 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 17847 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 17847 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 17847 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 17847 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 17847 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 17847 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 17847 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 17847 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 17847 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 17847 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 17847 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 17847 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 17847 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 17847 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 17847 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 17847 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 17847 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 17847 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 17847 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 17847 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 17847 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 17847 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 17847 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 17847 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 17847 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 17847 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 17847 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 17847 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 17847 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 17847 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 17847 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 17847 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 17847 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 17847 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 17847 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 17847 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 17847 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 . 17847 HEC 2 . SING FE NB no N 2 . 17847 HEC 3 . SING FE NC no N 3 . 17847 HEC 4 . SING FE ND no N 4 . 17847 HEC 5 . DOUB CHA C1A no N 5 . 17847 HEC 6 . SING CHA C4D no N 6 . 17847 HEC 7 . SING CHA HHA no N 7 . 17847 HEC 8 . DOUB CHB C4A no N 8 . 17847 HEC 9 . SING CHB C1B no N 9 . 17847 HEC 10 . SING CHB HHB no N 10 . 17847 HEC 11 . DOUB CHC C4B no N 11 . 17847 HEC 12 . SING CHC C1C no N 12 . 17847 HEC 13 . SING CHC HHC no N 13 . 17847 HEC 14 . DOUB CHD C4C no N 14 . 17847 HEC 15 . SING CHD C1D no N 15 . 17847 HEC 16 . SING CHD HHD no N 16 . 17847 HEC 17 . SING NA C1A yes N 17 . 17847 HEC 18 . SING NA C4A yes N 18 . 17847 HEC 19 . SING C1A C2A yes N 19 . 17847 HEC 20 . DOUB C2A C3A yes N 20 . 17847 HEC 21 . SING C2A CAA no N 21 . 17847 HEC 22 . SING C3A C4A yes N 22 . 17847 HEC 23 . SING C3A CMA no N 23 . 17847 HEC 24 . SING CMA HMA1 no N 24 . 17847 HEC 25 . SING CMA HMA2 no N 25 . 17847 HEC 26 . SING CMA HMA3 no N 26 . 17847 HEC 27 . SING CAA CBA no N 27 . 17847 HEC 28 . SING CAA HAA1 no N 28 . 17847 HEC 29 . SING CAA HAA2 no N 29 . 17847 HEC 30 . SING CBA CGA no N 30 . 17847 HEC 31 . SING CBA HBA1 no N 31 . 17847 HEC 32 . SING CBA HBA2 no N 32 . 17847 HEC 33 . DOUB CGA O1A no N 33 . 17847 HEC 34 . SING CGA O2A no N 34 . 17847 HEC 35 . SING O2A H2A no N 35 . 17847 HEC 36 . SING NB C1B yes N 36 . 17847 HEC 37 . SING NB C4B yes N 37 . 17847 HEC 38 . DOUB C1B C2B yes N 38 . 17847 HEC 39 . SING C2B C3B yes N 39 . 17847 HEC 40 . SING C2B CMB no N 40 . 17847 HEC 41 . SING C3B C4B yes N 41 . 17847 HEC 42 . DOUB C3B CAB no E 42 . 17847 HEC 43 . SING CMB HMB1 no N 43 . 17847 HEC 44 . SING CMB HMB2 no N 44 . 17847 HEC 45 . SING CMB HMB3 no N 45 . 17847 HEC 46 . SING CAB CBB no N 46 . 17847 HEC 47 . SING CAB HAB no N 47 . 17847 HEC 48 . SING CBB HBB1 no N 48 . 17847 HEC 49 . SING CBB HBB2 no N 49 . 17847 HEC 50 . SING CBB HBB3 no N 50 . 17847 HEC 51 . SING NC C1C yes N 51 . 17847 HEC 52 . SING NC C4C yes N 52 . 17847 HEC 53 . DOUB C1C C2C yes N 53 . 17847 HEC 54 . SING C2C C3C yes N 54 . 17847 HEC 55 . SING C2C CMC no N 55 . 17847 HEC 56 . SING C3C C4C yes N 56 . 17847 HEC 57 . DOUB C3C CAC no E 57 . 17847 HEC 58 . SING CMC HMC1 no N 58 . 17847 HEC 59 . SING CMC HMC2 no N 59 . 17847 HEC 60 . SING CMC HMC3 no N 60 . 17847 HEC 61 . SING CAC CBC no N 61 . 17847 HEC 62 . SING CAC HAC no N 62 . 17847 HEC 63 . SING CBC HBC1 no N 63 . 17847 HEC 64 . SING CBC HBC2 no N 64 . 17847 HEC 65 . SING CBC HBC3 no N 65 . 17847 HEC 66 . SING ND C1D yes N 66 . 17847 HEC 67 . SING ND C4D yes N 67 . 17847 HEC 68 . DOUB C1D C2D yes N 68 . 17847 HEC 69 . SING C2D C3D yes N 69 . 17847 HEC 70 . SING C2D CMD no N 70 . 17847 HEC 71 . DOUB C3D C4D yes N 71 . 17847 HEC 72 . SING C3D CAD no N 72 . 17847 HEC 73 . SING CMD HMD1 no N 73 . 17847 HEC 74 . SING CMD HMD2 no N 74 . 17847 HEC 75 . SING CMD HMD3 no N 75 . 17847 HEC 76 . SING CAD CBD no N 76 . 17847 HEC 77 . SING CAD HAD1 no N 77 . 17847 HEC 78 . SING CAD HAD2 no N 78 . 17847 HEC 79 . SING CBD CGD no N 79 . 17847 HEC 80 . SING CBD HBD1 no N 80 . 17847 HEC 81 . SING CBD HBD2 no N 81 . 17847 HEC 82 . DOUB CGD O1D no N 82 . 17847 HEC 83 . SING CGD O2D no N 83 . 17847 HEC 84 . SING O2D H2D no N 84 . 17847 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17847 _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 hCc '[U-100% 13C; U-100% 15N]' . . 1 $hCc . . 1 . . mM . . . . 17847 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17847 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17847 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17847 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17847 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17847 _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 hCc '[U-100% 13C; U-100% 15N]' . . 1 $hCc . . 1 . . mM . . . . 17847 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17847 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17847 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17847 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 17847 _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 17847 1 pH 6.0 . pH 17847 1 pressure 1 . atm 17847 1 temperature 303 . K 17847 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 17847 _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 17847 2 pH 6.0 . pH 17847 2 pressure 1 . atm 17847 2 temperature 303 . K 17847 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17847 _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' . . 17847 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17847 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 17847 _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 . . 17847 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17847 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 17847 _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 17847 _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 17847 _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 . . . 17847 1 2 spectrometer_2 Varian 'Uniform NMR System' . 600 . . . 17847 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 17847 _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 . . . . . . . . . . . . . . . . 17847 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17847 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17847 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17847 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17847 1 6 '3D NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17847 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 17847 _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 . . . . . . . . . 17847 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . . . . . 17847 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17847 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_hCc_ox_high_salt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode hCc_ox_high_salt _Assigned_chem_shift_list.Entry_ID 17847 _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' . . . 17847 1 2 '3D HNCACB' . . . 17847 1 3 '3D CBCA(CO)NH' . . . 17847 1 4 '3D HNCO' . . . 17847 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 GLY C C 13 168.12 0.4 . 1 . . . . 1 GLY C . 17847 1 2 . 1 1 1 1 GLY CA C 13 42.84 0.4 . 1 . . . . 1 GLY CA . 17847 1 3 . 1 1 2 2 ASP H H 1 9.47 0.04 . 1 . . . . 2 ASP H . 17847 1 4 . 1 1 2 2 ASP C C 13 175.81 0.4 . 1 . . . . 2 ASP C . 17847 1 5 . 1 1 2 2 ASP CA C 13 52.88 0.4 . 1 . . . . 2 ASP CA . 17847 1 6 . 1 1 2 2 ASP CB C 13 42.82 0.4 . 1 . . . . 2 ASP CB . 17847 1 7 . 1 1 2 2 ASP N N 15 125.05 0.2 . 1 . . . . 2 ASP N . 17847 1 8 . 1 1 3 3 VAL H H 1 8.57 0.04 . 1 . . . . 3 VAL H . 17847 1 9 . 1 1 3 3 VAL C C 13 177.40 0.4 . 1 . . . . 3 VAL C . 17847 1 10 . 1 1 3 3 VAL CA C 13 66.30 0.4 . 1 . . . . 3 VAL CA . 17847 1 11 . 1 1 3 3 VAL CB C 13 32.27 0.4 . 1 . . . . 3 VAL CB . 17847 1 12 . 1 1 3 3 VAL N N 15 124.04 0.2 . 1 . . . . 3 VAL N . 17847 1 13 . 1 1 4 4 GLU H H 1 8.09 0.04 . 1 . . . . 4 GLU H . 17847 1 14 . 1 1 4 4 GLU C C 13 180.22 0.4 . 1 . . . . 4 GLU C . 17847 1 15 . 1 1 4 4 GLU CA C 13 59.19 0.4 . 1 . . . . 4 GLU CA . 17847 1 16 . 1 1 4 4 GLU CB C 13 28.82 0.4 . 1 . . . . 4 GLU CB . 17847 1 17 . 1 1 4 4 GLU N N 15 120.30 0.2 . 1 . . . . 4 GLU N . 17847 1 18 . 1 1 5 5 LYS H H 1 8.03 0.04 . 1 . . . . 5 LYS H . 17847 1 19 . 1 1 5 5 LYS C C 13 180.45 0.4 . 1 . . . . 5 LYS C . 17847 1 20 . 1 1 5 5 LYS CA C 13 59.62 0.4 . 1 . . . . 5 LYS CA . 17847 1 21 . 1 1 5 5 LYS CB C 13 32.62 0.4 . 1 . . . . 5 LYS CB . 17847 1 22 . 1 1 5 5 LYS N N 15 120.95 0.2 . 1 . . . . 5 LYS N . 17847 1 23 . 1 1 6 6 GLY H H 1 8.61 0.04 . 1 . . . . 6 GLY H . 17847 1 24 . 1 1 6 6 GLY C C 13 174.21 0.4 . 1 . . . . 6 GLY C . 17847 1 25 . 1 1 6 6 GLY CA C 13 46.66 0.4 . 1 . . . . 6 GLY CA . 17847 1 26 . 1 1 6 6 GLY N N 15 107.24 0.2 . 1 . . . . 6 GLY N . 17847 1 27 . 1 1 7 7 LYS H H 1 8.01 0.04 . 1 . . . . 7 LYS H . 17847 1 28 . 1 1 7 7 LYS C C 13 177.57 0.4 . 1 . . . . 7 LYS C . 17847 1 29 . 1 1 7 7 LYS CA C 13 59.28 0.4 . 1 . . . . 7 LYS CA . 17847 1 30 . 1 1 7 7 LYS CB C 13 32.24 0.4 . 1 . . . . 7 LYS CB . 17847 1 31 . 1 1 7 7 LYS N N 15 124.13 0.2 . 1 . . . . 7 LYS N . 17847 1 32 . 1 1 8 8 LYS H H 1 6.92 0.04 . 1 . . . . 8 LYS H . 17847 1 33 . 1 1 8 8 LYS C C 13 179.37 0.4 . 1 . . . . 8 LYS C . 17847 1 34 . 1 1 8 8 LYS CA C 13 59.62 0.4 . 1 . . . . 8 LYS CA . 17847 1 35 . 1 1 8 8 LYS CB C 13 31.90 0.4 . 1 . . . . 8 LYS CB . 17847 1 36 . 1 1 8 8 LYS N N 15 117.02 0.2 . 1 . . . . 8 LYS N . 17847 1 37 . 1 1 9 9 ILE H H 1 7.50 0.04 . 1 . . . . 9 ILE H . 17847 1 38 . 1 1 9 9 ILE C C 13 177.06 0.4 . 1 . . . . 9 ILE C . 17847 1 39 . 1 1 9 9 ILE CA C 13 64.65 0.4 . 1 . . . . 9 ILE CA . 17847 1 40 . 1 1 9 9 ILE CB C 13 37.51 0.4 . 1 . . . . 9 ILE CB . 17847 1 41 . 1 1 9 9 ILE N N 15 118.96 0.2 . 1 . . . . 9 ILE N . 17847 1 42 . 1 1 10 10 PHE H H 1 8.39 0.04 . 1 . . . . 10 PHE H . 17847 1 43 . 1 1 10 10 PHE C C 13 178.77 0.4 . 1 . . . . 10 PHE C . 17847 1 44 . 1 1 10 10 PHE CA C 13 62.71 0.4 . 1 . . . . 10 PHE CA . 17847 1 45 . 1 1 10 10 PHE CB C 13 39.70 0.4 . 1 . . . . 10 PHE CB . 17847 1 46 . 1 1 10 10 PHE N N 15 120.90 0.2 . 1 . . . . 10 PHE N . 17847 1 47 . 1 1 11 11 VAL H H 1 8.87 0.04 . 1 . . . . 11 VAL H . 17847 1 48 . 1 1 11 11 VAL C C 13 177.67 0.4 . 1 . . . . 11 VAL C . 17847 1 49 . 1 1 11 11 VAL CA C 13 66.64 0.4 . 1 . . . . 11 VAL CA . 17847 1 50 . 1 1 11 11 VAL CB C 13 32.01 0.4 . 1 . . . . 11 VAL CB . 17847 1 51 . 1 1 11 11 VAL N N 15 121.41 0.2 . 1 . . . . 11 VAL N . 17847 1 52 . 1 1 12 12 GLN H H 1 7.81 0.04 . 1 . . . . 12 GLN H . 17847 1 53 . 1 1 12 12 GLN HE21 H 1 6.75 0.04 . 2 . . . . 12 GLN HE21 . 17847 1 54 . 1 1 12 12 GLN HE22 H 1 7.37 0.04 . 2 . . . . 12 GLN HE22 . 17847 1 55 . 1 1 12 12 GLN C C 13 178.31 0.4 . 1 . . . . 12 GLN C . 17847 1 56 . 1 1 12 12 GLN CA C 13 58.64 0.4 . 1 . . . . 12 GLN CA . 17847 1 57 . 1 1 12 12 GLN CB C 13 29.76 0.4 . 1 . . . . 12 GLN CB . 17847 1 58 . 1 1 12 12 GLN CD C 13 179.98 0.4 . 1 . . . . 12 GLN CD . 17847 1 59 . 1 1 12 12 GLN CG C 13 34.13 0.4 . 1 . . . . 12 GLN CG . 17847 1 60 . 1 1 12 12 GLN N N 15 117.31 0.2 . 1 . . . . 12 GLN N . 17847 1 61 . 1 1 12 12 GLN NE2 N 15 111.12 0.2 . 1 . . . . 12 GLN NE2 . 17847 1 62 . 1 1 13 13 LYS H H 1 8.46 0.04 . 1 . . . . 13 LYS H . 17847 1 63 . 1 1 13 13 LYS C C 13 176.77 0.4 . 1 . . . . 13 LYS C . 17847 1 64 . 1 1 13 13 LYS CA C 13 56.75 0.4 . 1 . . . . 13 LYS CA . 17847 1 65 . 1 1 13 13 LYS CB C 13 34.80 0.4 . 1 . . . . 13 LYS CB . 17847 1 66 . 1 1 13 13 LYS N N 15 112.51 0.2 . 1 . . . . 13 LYS N . 17847 1 67 . 1 1 14 14 CYS H H 1 8.09 0.04 . 1 . . . . 14 CYS H . 17847 1 68 . 1 1 14 14 CYS C C 13 178.35 0.4 . 1 . . . . 14 CYS C . 17847 1 69 . 1 1 14 14 CYS CA C 13 54.71 0.4 . 1 . . . . 14 CYS CA . 17847 1 70 . 1 1 14 14 CYS CB C 13 37.67 0.4 . 1 . . . . 14 CYS CB . 17847 1 71 . 1 1 14 14 CYS N N 15 114.99 0.2 . 1 . . . . 14 CYS N . 17847 1 72 . 1 1 15 15 ALA H H 1 8.08 0.04 . 1 . . . . 15 ALA H . 17847 1 73 . 1 1 15 15 ALA C C 13 178.66 0.4 . 1 . . . . 15 ALA C . 17847 1 74 . 1 1 15 15 ALA CA C 13 55.28 0.4 . 1 . . . . 15 ALA CA . 17847 1 75 . 1 1 15 15 ALA CB C 13 20.23 0.4 . 1 . . . . 15 ALA CB . 17847 1 76 . 1 1 15 15 ALA N N 15 123.29 0.2 . 1 . . . . 15 ALA N . 17847 1 77 . 1 1 16 16 GLN H H 1 9.87 0.04 . 1 . . . . 16 GLN H . 17847 1 78 . 1 1 16 16 GLN HE21 H 1 6.91 0.04 . 2 . . . . 16 GLN HE21 . 17847 1 79 . 1 1 16 16 GLN HE22 H 1 7.60 0.04 . 2 . . . . 16 GLN HE22 . 17847 1 80 . 1 1 16 16 GLN C C 13 177.95 0.4 . 1 . . . . 16 GLN C . 17847 1 81 . 1 1 16 16 GLN CA C 13 59.11 0.4 . 1 . . . . 16 GLN CA . 17847 1 82 . 1 1 16 16 GLN CB C 13 28.74 0.4 . 1 . . . . 16 GLN CB . 17847 1 83 . 1 1 16 16 GLN CD C 13 180.37 0.4 . 1 . . . . 16 GLN CD . 17847 1 84 . 1 1 16 16 GLN CG C 13 34.00 0.4 . 1 . . . . 16 GLN CG . 17847 1 85 . 1 1 16 16 GLN N N 15 117.37 0.2 . 1 . . . . 16 GLN N . 17847 1 86 . 1 1 16 16 GLN NE2 N 15 111.53 0.2 . 1 . . . . 16 GLN NE2 . 17847 1 87 . 1 1 17 17 CYS H H 1 9.53 0.04 . 1 . . . . 17 CYS H . 17847 1 88 . 1 1 17 17 CYS C C 13 175.63 0.4 . 1 . . . . 17 CYS C . 17847 1 89 . 1 1 17 17 CYS CA C 13 57.97 0.4 . 1 . . . . 17 CYS CA . 17847 1 90 . 1 1 17 17 CYS CB C 13 36.30 0.4 . 1 . . . . 17 CYS CB . 17847 1 91 . 1 1 17 17 CYS N N 15 114.16 0.2 . 1 . . . . 17 CYS N . 17847 1 92 . 1 1 18 18 HIS H H 1 10.78 0.04 . 1 . . . . 18 HIS H . 17847 1 93 . 1 1 18 18 HIS C C 13 177.01 0.4 . 1 . . . . 18 HIS C . 17847 1 94 . 1 1 18 18 HIS CA C 13 76.34 0.4 . 1 . . . . 18 HIS CA . 17847 1 95 . 1 1 18 18 HIS CB C 13 26.66 0.4 . 1 . . . . 18 HIS CB . 17847 1 96 . 1 1 18 18 HIS N N 15 118.40 0.2 . 1 . . . . 18 HIS N . 17847 1 97 . 1 1 19 19 THR H H 1 10.55 0.04 . 1 . . . . 19 THR H . 17847 1 98 . 1 1 19 19 THR C C 13 176.24 0.4 . 1 . . . . 19 THR C . 17847 1 99 . 1 1 19 19 THR CA C 13 60.79 0.4 . 1 . . . . 19 THR CA . 17847 1 100 . 1 1 19 19 THR CB C 13 72.57 0.4 . 1 . . . . 19 THR CB . 17847 1 101 . 1 1 19 19 THR N N 15 113.76 0.2 . 1 . . . . 19 THR N . 17847 1 102 . 1 1 20 20 VAL H H 1 8.85 0.04 . 1 . . . . 20 VAL H . 17847 1 103 . 1 1 20 20 VAL CA C 13 62.17 0.4 . 1 . . . . 20 VAL CA . 17847 1 104 . 1 1 20 20 VAL CB C 13 34.65 0.4 . 1 . . . . 20 VAL CB . 17847 1 105 . 1 1 20 20 VAL N N 15 111.63 0.2 . 1 . . . . 20 VAL N . 17847 1 106 . 1 1 21 21 GLU C C 13 178.23 0.4 . 1 . . . . 21 GLU C . 17847 1 107 . 1 1 21 21 GLU CA C 13 57.29 0.4 . 1 . . . . 21 GLU CA . 17847 1 108 . 1 1 21 21 GLU CB C 13 30.38 0.4 . 1 . . . . 21 GLU CB . 17847 1 109 . 1 1 22 22 LYS H H 1 9.10 0.04 . 1 . . . . 22 LYS H . 17847 1 110 . 1 1 22 22 LYS C C 13 177.88 0.4 . 1 . . . . 22 LYS C . 17847 1 111 . 1 1 22 22 LYS CA C 13 58.31 0.4 . 1 . . . . 22 LYS CA . 17847 1 112 . 1 1 22 22 LYS CB C 13 31.61 0.4 . 1 . . . . 22 LYS CB . 17847 1 113 . 1 1 22 22 LYS N N 15 126.59 0.2 . 1 . . . . 22 LYS N . 17847 1 114 . 1 1 23 23 GLY H H 1 9.38 0.04 . 1 . . . . 23 GLY H . 17847 1 115 . 1 1 23 23 GLY C C 13 175.05 0.4 . 1 . . . . 23 GLY C . 17847 1 116 . 1 1 23 23 GLY CA C 13 45.44 0.4 . 1 . . . . 23 GLY CA . 17847 1 117 . 1 1 23 23 GLY N N 15 117.58 0.2 . 1 . . . . 23 GLY N . 17847 1 118 . 1 1 24 24 GLY H H 1 8.19 0.04 . 1 . . . . 24 GLY H . 17847 1 119 . 1 1 24 24 GLY C C 13 172.90 0.4 . 1 . . . . 24 GLY C . 17847 1 120 . 1 1 24 24 GLY CA C 13 44.91 0.4 . 1 . . . . 24 GLY CA . 17847 1 121 . 1 1 24 24 GLY N N 15 107.67 0.2 . 1 . . . . 24 GLY N . 17847 1 122 . 1 1 25 25 LYS H H 1 8.77 0.04 . 1 . . . . 25 LYS H . 17847 1 123 . 1 1 25 25 LYS C C 13 179.50 0.4 . 1 . . . . 25 LYS C . 17847 1 124 . 1 1 25 25 LYS CA C 13 56.18 0.4 . 1 . . . . 25 LYS CA . 17847 1 125 . 1 1 25 25 LYS CB C 13 33.57 0.4 . 1 . . . . 25 LYS CB . 17847 1 126 . 1 1 25 25 LYS N N 15 119.01 0.2 . 1 . . . . 25 LYS N . 17847 1 127 . 1 1 26 26 HIS H H 1 8.80 0.04 . 1 . . . . 26 HIS H . 17847 1 128 . 1 1 26 26 HIS C C 13 175.75 0.4 . 1 . . . . 26 HIS C . 17847 1 129 . 1 1 26 26 HIS CA C 13 56.23 0.4 . 1 . . . . 26 HIS CA . 17847 1 130 . 1 1 26 26 HIS CB C 13 30.98 0.4 . 1 . . . . 26 HIS CB . 17847 1 131 . 1 1 26 26 HIS N N 15 122.11 0.2 . 1 . . . . 26 HIS N . 17847 1 132 . 1 1 27 27 LYS H H 1 8.17 0.04 . 1 . . . . 27 LYS H . 17847 1 133 . 1 1 27 27 LYS CA C 13 55.32 0.4 . 1 . . . . 27 LYS CA . 17847 1 134 . 1 1 27 27 LYS CB C 13 32.27 0.4 . 1 . . . . 27 LYS CB . 17847 1 135 . 1 1 27 27 LYS N N 15 126.09 0.2 . 1 . . . . 27 LYS N . 17847 1 136 . 1 1 28 28 THR C C 13 172.21 0.4 . 1 . . . . 28 THR C . 17847 1 137 . 1 1 28 28 THR CA C 13 66.10 0.4 . 1 . . . . 28 THR CA . 17847 1 138 . 1 1 28 28 THR CB C 13 68.86 0.4 . 1 . . . . 28 THR CB . 17847 1 139 . 1 1 29 29 GLY H H 1 6.97 0.04 . 1 . . . . 29 GLY H . 17847 1 140 . 1 1 29 29 GLY CA C 13 37.52 0.4 . 1 . . . . 29 GLY CA . 17847 1 141 . 1 1 29 29 GLY N N 15 99.80 0.2 . 1 . . . . 29 GLY N . 17847 1 142 . 1 1 30 30 PRO C C 13 178.02 0.4 . 1 . . . . 30 PRO C . 17847 1 143 . 1 1 30 30 PRO CA C 13 60.07 0.4 . 1 . . . . 30 PRO CA . 17847 1 144 . 1 1 30 30 PRO CB C 13 29.74 0.4 . 1 . . . . 30 PRO CB . 17847 1 145 . 1 1 31 31 ASN H H 1 11.55 0.04 . 1 . . . . 31 ASN H . 17847 1 146 . 1 1 31 31 ASN HD21 H 1 8.07 0.04 . 2 . . . . 31 ASN HD21 . 17847 1 147 . 1 1 31 31 ASN HD22 H 1 8.94 0.04 . 2 . . . . 31 ASN HD22 . 17847 1 148 . 1 1 31 31 ASN C C 13 177.08 0.4 . 1 . . . . 31 ASN C . 17847 1 149 . 1 1 31 31 ASN CA C 13 56.12 0.4 . 1 . . . . 31 ASN CA . 17847 1 150 . 1 1 31 31 ASN CB C 13 41.16 0.4 . 1 . . . . 31 ASN CB . 17847 1 151 . 1 1 31 31 ASN N N 15 127.16 0.2 . 1 . . . . 31 ASN N . 17847 1 152 . 1 1 31 31 ASN ND2 N 15 115.40 0.2 . 1 . . . . 31 ASN ND2 . 17847 1 153 . 1 1 32 32 LEU H H 1 9.53 0.04 . 1 . . . . 32 LEU H . 17847 1 154 . 1 1 32 32 LEU CA C 13 54.28 0.4 . 1 . . . . 32 LEU CA . 17847 1 155 . 1 1 32 32 LEU CB C 13 44.44 0.4 . 1 . . . . 32 LEU CB . 17847 1 156 . 1 1 32 32 LEU N N 15 121.94 0.2 . 1 . . . . 32 LEU N . 17847 1 157 . 1 1 33 33 HIS H H 1 8.19 0.04 . 1 . . . . 33 HIS H . 17847 1 158 . 1 1 33 33 HIS C C 13 177.39 0.4 . 1 . . . . 33 HIS C . 17847 1 159 . 1 1 33 33 HIS CA C 13 60.80 0.4 . 1 . . . . 33 HIS CA . 17847 1 160 . 1 1 33 33 HIS CB C 13 28.72 0.4 . 1 . . . . 33 HIS CB . 17847 1 161 . 1 1 33 33 HIS N N 15 119.98 0.2 . 1 . . . . 33 HIS N . 17847 1 162 . 1 1 34 34 GLY H H 1 9.03 0.04 . 1 . . . . 34 GLY H . 17847 1 163 . 1 1 34 34 GLY C C 13 174.15 0.4 . 1 . . . . 34 GLY C . 17847 1 164 . 1 1 34 34 GLY CA C 13 46.11 0.4 . 1 . . . . 34 GLY CA . 17847 1 165 . 1 1 34 34 GLY N N 15 115.05 0.2 . 1 . . . . 34 GLY N . 17847 1 166 . 1 1 35 35 LEU H H 1 7.09 0.04 . 1 . . . . 35 LEU H . 17847 1 167 . 1 1 35 35 LEU C C 13 176.99 0.4 . 1 . . . . 35 LEU C . 17847 1 168 . 1 1 35 35 LEU CA C 13 58.05 0.4 . 1 . . . . 35 LEU CA . 17847 1 169 . 1 1 35 35 LEU CB C 13 44.43 0.4 . 1 . . . . 35 LEU CB . 17847 1 170 . 1 1 35 35 LEU N N 15 117.31 0.2 . 1 . . . . 35 LEU N . 17847 1 171 . 1 1 36 36 PHE H H 1 8.62 0.04 . 1 . . . . 36 PHE H . 17847 1 172 . 1 1 36 36 PHE C C 13 177.70 0.4 . 1 . . . . 36 PHE C . 17847 1 173 . 1 1 36 36 PHE CA C 13 60.25 0.4 . 1 . . . . 36 PHE CA . 17847 1 174 . 1 1 36 36 PHE CB C 13 37.14 0.4 . 1 . . . . 36 PHE CB . 17847 1 175 . 1 1 36 36 PHE N N 15 112.33 0.2 . 1 . . . . 36 PHE N . 17847 1 176 . 1 1 37 37 GLY H H 1 9.29 0.04 . 1 . . . . 37 GLY H . 17847 1 177 . 1 1 37 37 GLY C C 13 173.39 0.4 . 1 . . . . 37 GLY C . 17847 1 178 . 1 1 37 37 GLY CA C 13 44.93 0.4 . 1 . . . . 37 GLY CA . 17847 1 179 . 1 1 37 37 GLY N N 15 111.48 0.2 . 1 . . . . 37 GLY N . 17847 1 180 . 1 1 38 38 ARG H H 1 8.18 0.04 . 1 . . . . 38 ARG H . 17847 1 181 . 1 1 38 38 ARG CA C 13 55.17 0.4 . 1 . . . . 38 ARG CA . 17847 1 182 . 1 1 38 38 ARG CB C 13 33.31 0.4 . 1 . . . . 38 ARG CB . 17847 1 183 . 1 1 38 38 ARG N N 15 123.76 0.2 . 1 . . . . 38 ARG N . 17847 1 184 . 1 1 39 39 LYS H H 1 8.07 0.04 . 1 . . . . 39 LYS H . 17847 1 185 . 1 1 39 39 LYS C C 13 177.37 0.4 . 1 . . . . 39 LYS C . 17847 1 186 . 1 1 39 39 LYS CA C 13 55.47 0.4 . 1 . . . . 39 LYS CA . 17847 1 187 . 1 1 39 39 LYS CB C 13 33.72 0.4 . 1 . . . . 39 LYS CB . 17847 1 188 . 1 1 39 39 LYS N N 15 121.27 0.2 . 1 . . . . 39 LYS N . 17847 1 189 . 1 1 40 40 THR H H 1 7.55 0.04 . 1 . . . . 40 THR H . 17847 1 190 . 1 1 40 40 THR C C 13 176.69 0.4 . 1 . . . . 40 THR C . 17847 1 191 . 1 1 40 40 THR CA C 13 61.45 0.4 . 1 . . . . 40 THR CA . 17847 1 192 . 1 1 40 40 THR CB C 13 68.70 0.4 . 1 . . . . 40 THR CB . 17847 1 193 . 1 1 40 40 THR N N 15 109.14 0.2 . 1 . . . . 40 THR N . 17847 1 194 . 1 1 41 41 GLY H H 1 9.16 0.04 . 1 . . . . 41 GLY H . 17847 1 195 . 1 1 41 41 GLY C C 13 174.71 0.4 . 1 . . . . 41 GLY C . 17847 1 196 . 1 1 41 41 GLY CA C 13 45.89 0.4 . 1 . . . . 41 GLY CA . 17847 1 197 . 1 1 41 41 GLY N N 15 109.63 0.2 . 1 . . . . 41 GLY N . 17847 1 198 . 1 1 42 42 GLN H H 1 7.71 0.04 . 1 . . . . 42 GLN H . 17847 1 199 . 1 1 42 42 GLN HE21 H 1 6.86 0.04 . 2 . . . . 42 GLN HE21 . 17847 1 200 . 1 1 42 42 GLN HE22 H 1 7.42 0.04 . 2 . . . . 42 GLN HE22 . 17847 1 201 . 1 1 42 42 GLN C C 13 176.25 0.4 . 1 . . . . 42 GLN C . 17847 1 202 . 1 1 42 42 GLN CA C 13 54.67 0.4 . 1 . . . . 42 GLN CA . 17847 1 203 . 1 1 42 42 GLN CB C 13 30.07 0.4 . 1 . . . . 42 GLN CB . 17847 1 204 . 1 1 42 42 GLN CD C 13 180.38 0.4 . 1 . . . . 42 GLN CD . 17847 1 205 . 1 1 42 42 GLN CG C 13 33.68 0.4 . 1 . . . . 42 GLN CG . 17847 1 206 . 1 1 42 42 GLN N N 15 113.10 0.2 . 1 . . . . 42 GLN N . 17847 1 207 . 1 1 42 42 GLN NE2 N 15 113.64 0.2 . 1 . . . . 42 GLN NE2 . 17847 1 208 . 1 1 43 43 ALA H H 1 8.06 0.04 . 1 . . . . 43 ALA H . 17847 1 209 . 1 1 43 43 ALA CA C 13 51.62 0.4 . 1 . . . . 43 ALA CA . 17847 1 210 . 1 1 43 43 ALA CB C 13 18.57 0.4 . 1 . . . . 43 ALA CB . 17847 1 211 . 1 1 43 43 ALA N N 15 125.48 0.2 . 1 . . . . 43 ALA N . 17847 1 212 . 1 1 44 44 PRO C C 13 179.09 0.4 . 1 . . . . 44 PRO C . 17847 1 213 . 1 1 44 44 PRO CA C 13 63.32 0.4 . 1 . . . . 44 PRO CA . 17847 1 214 . 1 1 44 44 PRO CB C 13 31.99 0.4 . 1 . . . . 44 PRO CB . 17847 1 215 . 1 1 45 45 GLY H H 1 8.94 0.04 . 1 . . . . 45 GLY H . 17847 1 216 . 1 1 45 45 GLY C C 13 172.67 0.4 . 1 . . . . 45 GLY C . 17847 1 217 . 1 1 45 45 GLY CA C 13 45.86 0.4 . 1 . . . . 45 GLY CA . 17847 1 218 . 1 1 45 45 GLY N N 15 111.70 0.2 . 1 . . . . 45 GLY N . 17847 1 219 . 1 1 46 46 PHE H H 1 6.87 0.04 . 1 . . . . 46 PHE H . 17847 1 220 . 1 1 46 46 PHE C C 13 173.27 0.4 . 1 . . . . 46 PHE C . 17847 1 221 . 1 1 46 46 PHE CA C 13 56.62 0.4 . 1 . . . . 46 PHE CA . 17847 1 222 . 1 1 46 46 PHE CB C 13 39.94 0.4 . 1 . . . . 46 PHE CB . 17847 1 223 . 1 1 46 46 PHE N N 15 119.70 0.2 . 1 . . . . 46 PHE N . 17847 1 224 . 1 1 47 47 THR H H 1 6.70 0.04 . 1 . . . . 47 THR H . 17847 1 225 . 1 1 47 47 THR C C 13 171.57 0.4 . 1 . . . . 47 THR C . 17847 1 226 . 1 1 47 47 THR CA C 13 61.05 0.4 . 1 . . . . 47 THR CA . 17847 1 227 . 1 1 47 47 THR CB C 13 67.31 0.4 . 1 . . . . 47 THR CB . 17847 1 228 . 1 1 47 47 THR N N 15 123.61 0.2 . 1 . . . . 47 THR N . 17847 1 229 . 1 1 48 48 TYR H H 1 7.97 0.04 . 1 . . . . 48 TYR H . 17847 1 230 . 1 1 48 48 TYR C C 13 178.63 0.4 . 1 . . . . 48 TYR C . 17847 1 231 . 1 1 48 48 TYR CA C 13 57.90 0.4 . 1 . . . . 48 TYR CA . 17847 1 232 . 1 1 48 48 TYR CB C 13 41.56 0.4 . 1 . . . . 48 TYR CB . 17847 1 233 . 1 1 48 48 TYR N N 15 126.59 0.2 . 1 . . . . 48 TYR N . 17847 1 234 . 1 1 49 49 THR H H 1 9.64 0.04 . 1 . . . . 49 THR H . 17847 1 235 . 1 1 49 49 THR C C 13 176.24 0.4 . 1 . . . . 49 THR C . 17847 1 236 . 1 1 49 49 THR CA C 13 62.30 0.4 . 1 . . . . 49 THR CA . 17847 1 237 . 1 1 49 49 THR CB C 13 71.34 0.4 . 1 . . . . 49 THR CB . 17847 1 238 . 1 1 49 49 THR N N 15 112.56 0.2 . 1 . . . . 49 THR N . 17847 1 239 . 1 1 50 50 ASP H H 1 8.83 0.04 . 1 . . . . 50 ASP H . 17847 1 240 . 1 1 50 50 ASP C C 13 178.27 0.4 . 1 . . . . 50 ASP C . 17847 1 241 . 1 1 50 50 ASP CA C 13 57.58 0.4 . 1 . . . . 50 ASP CA . 17847 1 242 . 1 1 50 50 ASP CB C 13 39.58 0.4 . 1 . . . . 50 ASP CB . 17847 1 243 . 1 1 50 50 ASP N N 15 122.71 0.2 . 1 . . . . 50 ASP N . 17847 1 244 . 1 1 51 51 ALA H H 1 8.05 0.04 . 1 . . . . 51 ALA H . 17847 1 245 . 1 1 51 51 ALA C C 13 179.89 0.4 . 1 . . . . 51 ALA C . 17847 1 246 . 1 1 51 51 ALA CA C 13 55.18 0.4 . 1 . . . . 51 ALA CA . 17847 1 247 . 1 1 51 51 ALA CB C 13 19.06 0.4 . 1 . . . . 51 ALA CB . 17847 1 248 . 1 1 51 51 ALA N N 15 119.75 0.2 . 1 . . . . 51 ALA N . 17847 1 249 . 1 1 52 52 ASN H H 1 8.56 0.04 . 1 . . . . 52 ASN H . 17847 1 250 . 1 1 52 52 ASN HD21 H 1 7.33 0.04 . 2 . . . . 52 ASN HD21 . 17847 1 251 . 1 1 52 52 ASN HD22 H 1 7.82 0.04 . 2 . . . . 52 ASN HD22 . 17847 1 252 . 1 1 52 52 ASN C C 13 179.16 0.4 . 1 . . . . 52 ASN C . 17847 1 253 . 1 1 52 52 ASN CA C 13 55.15 0.4 . 1 . . . . 52 ASN CA . 17847 1 254 . 1 1 52 52 ASN CB C 13 40.26 0.4 . 1 . . . . 52 ASN CB . 17847 1 255 . 1 1 52 52 ASN CG C 13 175.55 0.4 . 1 . . . . 52 ASN CG . 17847 1 256 . 1 1 52 52 ASN N N 15 117.16 0.2 . 1 . . . . 52 ASN N . 17847 1 257 . 1 1 52 52 ASN ND2 N 15 109.87 0.2 . 1 . . . . 52 ASN ND2 . 17847 1 258 . 1 1 53 53 LYS H H 1 8.63 0.04 . 1 . . . . 53 LYS H . 17847 1 259 . 1 1 53 53 LYS C C 13 177.69 0.4 . 1 . . . . 53 LYS C . 17847 1 260 . 1 1 53 53 LYS CA C 13 59.64 0.4 . 1 . . . . 53 LYS CA . 17847 1 261 . 1 1 53 53 LYS CB C 13 32.63 0.4 . 1 . . . . 53 LYS CB . 17847 1 262 . 1 1 53 53 LYS N N 15 121.31 0.2 . 1 . . . . 53 LYS N . 17847 1 263 . 1 1 54 54 ASN H H 1 8.18 0.04 . 1 . . . . 54 ASN H . 17847 1 264 . 1 1 54 54 ASN HD21 H 1 6.98 0.04 . 2 . . . . 54 ASN HD21 . 17847 1 265 . 1 1 54 54 ASN HD22 H 1 7.44 0.04 . 2 . . . . 54 ASN HD22 . 17847 1 266 . 1 1 54 54 ASN C C 13 176.28 0.4 . 1 . . . . 54 ASN C . 17847 1 267 . 1 1 54 54 ASN CA C 13 53.16 0.4 . 1 . . . . 54 ASN CA . 17847 1 268 . 1 1 54 54 ASN CB C 13 38.93 0.4 . 1 . . . . 54 ASN CB . 17847 1 269 . 1 1 54 54 ASN CG C 13 176.95 0.4 . 1 . . . . 54 ASN CG . 17847 1 270 . 1 1 54 54 ASN N N 15 112.81 0.2 . 1 . . . . 54 ASN N . 17847 1 271 . 1 1 54 54 ASN ND2 N 15 112.35 0.2 . 1 . . . . 54 ASN ND2 . 17847 1 272 . 1 1 55 55 LYS H H 1 7.02 0.04 . 1 . . . . 55 LYS H . 17847 1 273 . 1 1 55 55 LYS C C 13 177.85 0.4 . 1 . . . . 55 LYS C . 17847 1 274 . 1 1 55 55 LYS CA C 13 58.41 0.4 . 1 . . . . 55 LYS CA . 17847 1 275 . 1 1 55 55 LYS CB C 13 30.50 0.4 . 1 . . . . 55 LYS CB . 17847 1 276 . 1 1 55 55 LYS N N 15 121.55 0.2 . 1 . . . . 55 LYS N . 17847 1 277 . 1 1 56 56 GLY H H 1 7.82 0.04 . 1 . . . . 56 GLY H . 17847 1 278 . 1 1 56 56 GLY C C 13 174.66 0.4 . 1 . . . . 56 GLY C . 17847 1 279 . 1 1 56 56 GLY CA C 13 46.86 0.4 . 1 . . . . 56 GLY CA . 17847 1 280 . 1 1 56 56 GLY N N 15 103.05 0.2 . 1 . . . . 56 GLY N . 17847 1 281 . 1 1 57 57 ILE H H 1 6.55 0.04 . 1 . . . . 57 ILE H . 17847 1 282 . 1 1 57 57 ILE C C 13 174.21 0.4 . 1 . . . . 57 ILE C . 17847 1 283 . 1 1 57 57 ILE CA C 13 57.83 0.4 . 1 . . . . 57 ILE CA . 17847 1 284 . 1 1 57 57 ILE CB C 13 41.03 0.4 . 1 . . . . 57 ILE CB . 17847 1 285 . 1 1 57 57 ILE N N 15 111.32 0.2 . 1 . . . . 57 ILE N . 17847 1 286 . 1 1 58 58 THR H H 1 8.22 0.04 . 1 . . . . 58 THR H . 17847 1 287 . 1 1 58 58 THR C C 13 174.83 0.4 . 1 . . . . 58 THR C . 17847 1 288 . 1 1 58 58 THR CA C 13 61.79 0.4 . 1 . . . . 58 THR CA . 17847 1 289 . 1 1 58 58 THR CB C 13 69.76 0.4 . 1 . . . . 58 THR CB . 17847 1 290 . 1 1 58 58 THR N N 15 116.25 0.2 . 1 . . . . 58 THR N . 17847 1 291 . 1 1 59 59 TRP H H 1 8.74 0.04 . 1 . . . . 59 TRP H . 17847 1 292 . 1 1 59 59 TRP C C 13 173.86 0.4 . 1 . . . . 59 TRP C . 17847 1 293 . 1 1 59 59 TRP CA C 13 57.17 0.4 . 1 . . . . 59 TRP CA . 17847 1 294 . 1 1 59 59 TRP CB C 13 29.73 0.4 . 1 . . . . 59 TRP CB . 17847 1 295 . 1 1 59 59 TRP N N 15 129.16 0.2 . 1 . . . . 59 TRP N . 17847 1 296 . 1 1 60 60 LYS H H 1 8.00 0.04 . 1 . . . . 60 LYS H . 17847 1 297 . 1 1 60 60 LYS C C 13 174.83 0.4 . 1 . . . . 60 LYS C . 17847 1 298 . 1 1 60 60 LYS CA C 13 54.75 0.4 . 1 . . . . 60 LYS CA . 17847 1 299 . 1 1 60 60 LYS CB C 13 34.31 0.4 . 1 . . . . 60 LYS CB . 17847 1 300 . 1 1 60 60 LYS N N 15 120.22 0.2 . 1 . . . . 60 LYS N . 17847 1 301 . 1 1 61 61 GLU H H 1 10.47 0.04 . 1 . . . . 61 GLU H . 17847 1 302 . 1 1 61 61 GLU C C 13 177.95 0.4 . 1 . . . . 61 GLU C . 17847 1 303 . 1 1 61 61 GLU CA C 13 63.53 0.4 . 1 . . . . 61 GLU CA . 17847 1 304 . 1 1 61 61 GLU CB C 13 28.67 0.4 . 1 . . . . 61 GLU CB . 17847 1 305 . 1 1 61 61 GLU N N 15 122.99 0.2 . 1 . . . . 61 GLU N . 17847 1 306 . 1 1 62 62 GLU H H 1 9.56 0.04 . 1 . . . . 62 GLU H . 17847 1 307 . 1 1 62 62 GLU C C 13 179.64 0.4 . 1 . . . . 62 GLU C . 17847 1 308 . 1 1 62 62 GLU CA C 13 60.86 0.4 . 1 . . . . 62 GLU CA . 17847 1 309 . 1 1 62 62 GLU CB C 13 29.72 0.4 . 1 . . . . 62 GLU CB . 17847 1 310 . 1 1 62 62 GLU N N 15 114.59 0.2 . 1 . . . . 62 GLU N . 17847 1 311 . 1 1 63 63 THR H H 1 7.04 0.04 . 1 . . . . 63 THR H . 17847 1 312 . 1 1 63 63 THR C C 13 177.50 0.4 . 1 . . . . 63 THR C . 17847 1 313 . 1 1 63 63 THR CA C 13 62.93 0.4 . 1 . . . . 63 THR CA . 17847 1 314 . 1 1 63 63 THR CB C 13 68.97 0.4 . 1 . . . . 63 THR CB . 17847 1 315 . 1 1 63 63 THR N N 15 108.39 0.2 . 1 . . . . 63 THR N . 17847 1 316 . 1 1 64 64 LEU H H 1 8.50 0.04 . 1 . . . . 64 LEU H . 17847 1 317 . 1 1 64 64 LEU C C 13 178.46 0.4 . 1 . . . . 64 LEU C . 17847 1 318 . 1 1 64 64 LEU CA C 13 58.26 0.4 . 1 . . . . 64 LEU CA . 17847 1 319 . 1 1 64 64 LEU CB C 13 42.21 0.4 . 1 . . . . 64 LEU CB . 17847 1 320 . 1 1 64 64 LEU N N 15 122.12 0.2 . 1 . . . . 64 LEU N . 17847 1 321 . 1 1 65 65 MET H H 1 8.22 0.04 . 1 . . . . 65 MET H . 17847 1 322 . 1 1 65 65 MET C C 13 177.65 0.4 . 1 . . . . 65 MET C . 17847 1 323 . 1 1 65 65 MET CA C 13 58.00 0.4 . 1 . . . . 65 MET CA . 17847 1 324 . 1 1 65 65 MET CB C 13 31.31 0.4 . 1 . . . . 65 MET CB . 17847 1 325 . 1 1 65 65 MET N N 15 118.39 0.2 . 1 . . . . 65 MET N . 17847 1 326 . 1 1 66 66 GLU H H 1 6.65 0.04 . 1 . . . . 66 GLU H . 17847 1 327 . 1 1 66 66 GLU CA C 13 58.39 0.4 . 1 . . . . 66 GLU CA . 17847 1 328 . 1 1 66 66 GLU CB C 13 30.11 0.4 . 1 . . . . 66 GLU CB . 17847 1 329 . 1 1 66 66 GLU N N 15 117.62 0.2 . 1 . . . . 66 GLU N . 17847 1 330 . 1 1 67 67 TYR H H 1 8.07 0.04 . 1 . . . . 67 TYR H . 17847 1 331 . 1 1 67 67 TYR C C 13 176.97 0.4 . 1 . . . . 67 TYR C . 17847 1 332 . 1 1 67 67 TYR CA C 13 60.62 0.4 . 1 . . . . 67 TYR CA . 17847 1 333 . 1 1 67 67 TYR CB C 13 40.46 0.4 . 1 . . . . 67 TYR CB . 17847 1 334 . 1 1 67 67 TYR N N 15 121.27 0.2 . 1 . . . . 67 TYR N . 17847 1 335 . 1 1 68 68 LEU H H 1 8.08 0.04 . 1 . . . . 68 LEU H . 17847 1 336 . 1 1 68 68 LEU C C 13 176.77 0.4 . 1 . . . . 68 LEU C . 17847 1 337 . 1 1 68 68 LEU CA C 13 55.59 0.4 . 1 . . . . 68 LEU CA . 17847 1 338 . 1 1 68 68 LEU CB C 13 41.09 0.4 . 1 . . . . 68 LEU CB . 17847 1 339 . 1 1 68 68 LEU N N 15 110.94 0.2 . 1 . . . . 68 LEU N . 17847 1 340 . 1 1 69 69 GLU H H 1 6.82 0.04 . 1 . . . . 69 GLU H . 17847 1 341 . 1 1 69 69 GLU C C 13 176.44 0.4 . 1 . . . . 69 GLU C . 17847 1 342 . 1 1 69 69 GLU CA C 13 58.82 0.4 . 1 . . . . 69 GLU CA . 17847 1 343 . 1 1 69 69 GLU CB C 13 30.01 0.4 . 1 . . . . 69 GLU CB . 17847 1 344 . 1 1 69 69 GLU N N 15 118.97 0.2 . 1 . . . . 69 GLU N . 17847 1 345 . 1 1 70 70 ASN H H 1 6.66 0.04 . 1 . . . . 70 ASN H . 17847 1 346 . 1 1 70 70 ASN HD21 H 1 7.03 0.04 . 2 . . . . 70 ASN HD21 . 17847 1 347 . 1 1 70 70 ASN HD22 H 1 8.03 0.04 . 2 . . . . 70 ASN HD22 . 17847 1 348 . 1 1 70 70 ASN CA C 13 52.27 0.4 . 1 . . . . 70 ASN CA . 17847 1 349 . 1 1 70 70 ASN CB C 13 37.68 0.4 . 1 . . . . 70 ASN CB . 17847 1 350 . 1 1 70 70 ASN CG C 13 177.98 0.4 . 1 . . . . 70 ASN CG . 17847 1 351 . 1 1 70 70 ASN N N 15 105.64 0.2 . 1 . . . . 70 ASN N . 17847 1 352 . 1 1 70 70 ASN ND2 N 15 111.91 0.2 . 1 . . . . 70 ASN ND2 . 17847 1 353 . 1 1 71 71 PRO C C 13 178.62 0.4 . 1 . . . . 71 PRO C . 17847 1 354 . 1 1 71 71 PRO CA C 13 67.79 0.4 . 1 . . . . 71 PRO CA . 17847 1 355 . 1 1 71 71 PRO CB C 13 33.70 0.4 . 1 . . . . 71 PRO CB . 17847 1 356 . 1 1 72 72 LYS H H 1 9.34 0.04 . 1 . . . . 72 LYS H . 17847 1 357 . 1 1 72 72 LYS C C 13 178.42 0.4 . 1 . . . . 72 LYS C . 17847 1 358 . 1 1 72 72 LYS CA C 13 59.19 0.4 . 1 . . . . 72 LYS CA . 17847 1 359 . 1 1 72 72 LYS CB C 13 32.80 0.4 . 1 . . . . 72 LYS CB . 17847 1 360 . 1 1 72 72 LYS N N 15 115.54 0.2 . 1 . . . . 72 LYS N . 17847 1 361 . 1 1 73 73 LYS H H 1 7.78 0.04 . 1 . . . . 73 LYS H . 17847 1 362 . 1 1 73 73 LYS C C 13 177.59 0.4 . 1 . . . . 73 LYS C . 17847 1 363 . 1 1 73 73 LYS CA C 13 58.12 0.4 . 1 . . . . 73 LYS CA . 17847 1 364 . 1 1 73 73 LYS CB C 13 33.73 0.4 . 1 . . . . 73 LYS CB . 17847 1 365 . 1 1 73 73 LYS N N 15 119.38 0.2 . 1 . . . . 73 LYS N . 17847 1 366 . 1 1 74 74 TYR H H 1 8.12 0.04 . 1 . . . . 74 TYR H . 17847 1 367 . 1 1 74 74 TYR C C 13 176.45 0.4 . 1 . . . . 74 TYR C . 17847 1 368 . 1 1 74 74 TYR CA C 13 61.76 0.4 . 1 . . . . 74 TYR CA . 17847 1 369 . 1 1 74 74 TYR CB C 13 40.81 0.4 . 1 . . . . 74 TYR CB . 17847 1 370 . 1 1 74 74 TYR N N 15 120.39 0.2 . 1 . . . . 74 TYR N . 17847 1 371 . 1 1 75 75 ILE H H 1 9.41 0.04 . 1 . . . . 75 ILE H . 17847 1 372 . 1 1 75 75 ILE CA C 13 59.56 0.4 . 1 . . . . 75 ILE CA . 17847 1 373 . 1 1 75 75 ILE CB C 13 38.31 0.4 . 1 . . . . 75 ILE CB . 17847 1 374 . 1 1 75 75 ILE N N 15 114.99 0.2 . 1 . . . . 75 ILE N . 17847 1 375 . 1 1 76 76 PRO C C 13 179.20 0.4 . 1 . . . . 76 PRO C . 17847 1 376 . 1 1 76 76 PRO CA C 13 64.67 0.4 . 1 . . . . 76 PRO CA . 17847 1 377 . 1 1 76 76 PRO CB C 13 31.59 0.4 . 1 . . . . 76 PRO CB . 17847 1 378 . 1 1 77 77 GLY H H 1 9.29 0.04 . 1 . . . . 77 GLY H . 17847 1 379 . 1 1 77 77 GLY C C 13 176.23 0.4 . 1 . . . . 77 GLY C . 17847 1 380 . 1 1 77 77 GLY CA C 13 44.90 0.4 . 1 . . . . 77 GLY CA . 17847 1 381 . 1 1 77 77 GLY N N 15 111.48 0.2 . 1 . . . . 77 GLY N . 17847 1 382 . 1 1 78 78 THR H H 1 9.00 0.04 . 1 . . . . 78 THR H . 17847 1 383 . 1 1 78 78 THR C C 13 173.29 0.4 . 1 . . . . 78 THR C . 17847 1 384 . 1 1 78 78 THR CA C 13 61.83 0.4 . 1 . . . . 78 THR CA . 17847 1 385 . 1 1 78 78 THR CB C 13 70.62 0.4 . 1 . . . . 78 THR CB . 17847 1 386 . 1 1 78 78 THR N N 15 115.05 0.2 . 1 . . . . 78 THR N . 17847 1 387 . 1 1 79 79 LYS H H 1 8.24 0.04 . 1 . . . . 79 LYS H . 17847 1 388 . 1 1 79 79 LYS C C 13 174.99 0.4 . 1 . . . . 79 LYS C . 17847 1 389 . 1 1 79 79 LYS CA C 13 55.37 0.4 . 1 . . . . 79 LYS CA . 17847 1 390 . 1 1 79 79 LYS CB C 13 32.24 0.4 . 1 . . . . 79 LYS CB . 17847 1 391 . 1 1 79 79 LYS N N 15 123.58 0.2 . 1 . . . . 79 LYS N . 17847 1 392 . 1 1 80 80 MET H H 1 9.18 0.04 . 1 . . . . 80 MET H . 17847 1 393 . 1 1 80 80 MET C C 13 175.13 0.4 . 1 . . . . 80 MET C . 17847 1 394 . 1 1 80 80 MET CA C 13 64.33 0.4 . 1 . . . . 80 MET CA . 17847 1 395 . 1 1 80 80 MET CB C 13 6.31 0.4 . 1 . . . . 80 MET CB . 17847 1 396 . 1 1 80 80 MET N N 15 122.67 0.2 . 1 . . . . 80 MET N . 17847 1 397 . 1 1 81 81 ILE H H 1 8.49 0.04 . 1 . . . . 81 ILE H . 17847 1 398 . 1 1 81 81 ILE C C 13 175.32 0.4 . 1 . . . . 81 ILE C . 17847 1 399 . 1 1 81 81 ILE CA C 13 60.99 0.4 . 1 . . . . 81 ILE CA . 17847 1 400 . 1 1 81 81 ILE CB C 13 35.71 0.4 . 1 . . . . 81 ILE CB . 17847 1 401 . 1 1 81 81 ILE N N 15 135.13 0.2 . 1 . . . . 81 ILE N . 17847 1 402 . 1 1 82 82 PHE H H 1 8.89 0.04 . 1 . . . . 82 PHE H . 17847 1 403 . 1 1 82 82 PHE C C 13 175.00 0.4 . 1 . . . . 82 PHE C . 17847 1 404 . 1 1 82 82 PHE CA C 13 59.35 0.4 . 1 . . . . 82 PHE CA . 17847 1 405 . 1 1 82 82 PHE CB C 13 41.50 0.4 . 1 . . . . 82 PHE CB . 17847 1 406 . 1 1 82 82 PHE N N 15 126.11 0.2 . 1 . . . . 82 PHE N . 17847 1 407 . 1 1 83 83 ALA H H 1 8.44 0.04 . 1 . . . . 83 ALA H . 17847 1 408 . 1 1 83 83 ALA CA C 13 55.09 0.4 . 1 . . . . 83 ALA CA . 17847 1 409 . 1 1 83 83 ALA CB C 13 19.15 0.4 . 1 . . . . 83 ALA CB . 17847 1 410 . 1 1 83 83 ALA N N 15 130.84 0.2 . 1 . . . . 83 ALA N . 17847 1 411 . 1 1 84 84 GLY C C 13 172.00 0.4 . 1 . . . . 84 GLY C . 17847 1 412 . 1 1 84 84 GLY CA C 13 43.09 0.4 . 1 . . . . 84 GLY CA . 17847 1 413 . 1 1 85 85 ILE H H 1 7.99 0.04 . 1 . . . . 85 ILE H . 17847 1 414 . 1 1 85 85 ILE C C 13 174.95 0.4 . 1 . . . . 85 ILE C . 17847 1 415 . 1 1 85 85 ILE CA C 13 59.28 0.4 . 1 . . . . 85 ILE CA . 17847 1 416 . 1 1 85 85 ILE CB C 13 39.06 0.4 . 1 . . . . 85 ILE CB . 17847 1 417 . 1 1 85 85 ILE N N 15 120.74 0.2 . 1 . . . . 85 ILE N . 17847 1 418 . 1 1 86 86 LYS H H 1 8.38 0.04 . 1 . . . . 86 LYS H . 17847 1 419 . 1 1 86 86 LYS CA C 13 58.55 0.4 . 1 . . . . 86 LYS CA . 17847 1 420 . 1 1 86 86 LYS CB C 13 32.57 0.4 . 1 . . . . 86 LYS CB . 17847 1 421 . 1 1 86 86 LYS N N 15 127.26 0.2 . 1 . . . . 86 LYS N . 17847 1 422 . 1 1 87 87 LYS H H 1 8.19 0.04 . 1 . . . . 87 LYS H . 17847 1 423 . 1 1 87 87 LYS C C 13 177.47 0.4 . 1 . . . . 87 LYS C . 17847 1 424 . 1 1 87 87 LYS CA C 13 57.14 0.4 . 1 . . . . 87 LYS CA . 17847 1 425 . 1 1 87 87 LYS CB C 13 32.89 0.4 . 1 . . . . 87 LYS CB . 17847 1 426 . 1 1 87 87 LYS N N 15 119.98 0.2 . 1 . . . . 87 LYS N . 17847 1 427 . 1 1 88 88 LYS H H 1 8.89 0.04 . 1 . . . . 88 LYS H . 17847 1 428 . 1 1 88 88 LYS C C 13 178.16 0.4 . 1 . . . . 88 LYS C . 17847 1 429 . 1 1 88 88 LYS CA C 13 60.69 0.4 . 1 . . . . 88 LYS CA . 17847 1 430 . 1 1 88 88 LYS CB C 13 32.68 0.4 . 1 . . . . 88 LYS CB . 17847 1 431 . 1 1 88 88 LYS N N 15 129.03 0.2 . 1 . . . . 88 LYS N . 17847 1 432 . 1 1 89 89 THR H H 1 8.13 0.04 . 1 . . . . 89 THR H . 17847 1 433 . 1 1 89 89 THR C C 13 175.93 0.4 . 1 . . . . 89 THR C . 17847 1 434 . 1 1 89 89 THR CA C 13 65.00 0.4 . 1 . . . . 89 THR CA . 17847 1 435 . 1 1 89 89 THR CB C 13 67.91 0.4 . 1 . . . . 89 THR CB . 17847 1 436 . 1 1 89 89 THR N N 15 109.87 0.2 . 1 . . . . 89 THR N . 17847 1 437 . 1 1 90 90 GLU H H 1 6.10 0.04 . 1 . . . . 90 GLU H . 17847 1 438 . 1 1 90 90 GLU C C 13 178.57 0.4 . 1 . . . . 90 GLU C . 17847 1 439 . 1 1 90 90 GLU CA C 13 58.54 0.4 . 1 . . . . 90 GLU CA . 17847 1 440 . 1 1 90 90 GLU CB C 13 30.06 0.4 . 1 . . . . 90 GLU CB . 17847 1 441 . 1 1 90 90 GLU N N 15 118.86 0.2 . 1 . . . . 90 GLU N . 17847 1 442 . 1 1 91 91 ARG H H 1 7.13 0.04 . 1 . . . . 91 ARG H . 17847 1 443 . 1 1 91 91 ARG C C 13 177.43 0.4 . 1 . . . . 91 ARG C . 17847 1 444 . 1 1 91 91 ARG CA C 13 61.31 0.4 . 1 . . . . 91 ARG CA . 17847 1 445 . 1 1 91 91 ARG CB C 13 31.09 0.4 . 1 . . . . 91 ARG CB . 17847 1 446 . 1 1 91 91 ARG N N 15 117.00 0.2 . 1 . . . . 91 ARG N . 17847 1 447 . 1 1 92 92 GLU H H 1 8.28 0.04 . 1 . . . . 92 GLU H . 17847 1 448 . 1 1 92 92 GLU C C 13 179.96 0.4 . 1 . . . . 92 GLU C . 17847 1 449 . 1 1 92 92 GLU CA C 13 59.80 0.4 . 1 . . . . 92 GLU CA . 17847 1 450 . 1 1 92 92 GLU CB C 13 29.64 0.4 . 1 . . . . 92 GLU CB . 17847 1 451 . 1 1 92 92 GLU N N 15 117.71 0.2 . 1 . . . . 92 GLU N . 17847 1 452 . 1 1 93 93 ASP H H 1 8.19 0.04 . 1 . . . . 93 ASP H . 17847 1 453 . 1 1 93 93 ASP C C 13 177.58 0.4 . 1 . . . . 93 ASP C . 17847 1 454 . 1 1 93 93 ASP CA C 13 58.16 0.4 . 1 . . . . 93 ASP CA . 17847 1 455 . 1 1 93 93 ASP CB C 13 39.52 0.4 . 1 . . . . 93 ASP CB . 17847 1 456 . 1 1 93 93 ASP N N 15 122.68 0.2 . 1 . . . . 93 ASP N . 17847 1 457 . 1 1 94 94 LEU H H 1 7.95 0.04 . 1 . . . . 94 LEU H . 17847 1 458 . 1 1 94 94 LEU C C 13 178.24 0.4 . 1 . . . . 94 LEU C . 17847 1 459 . 1 1 94 94 LEU CA C 13 58.06 0.4 . 1 . . . . 94 LEU CA . 17847 1 460 . 1 1 94 94 LEU CB C 13 41.11 0.4 . 1 . . . . 94 LEU CB . 17847 1 461 . 1 1 94 94 LEU N N 15 120.72 0.2 . 1 . . . . 94 LEU N . 17847 1 462 . 1 1 95 95 ILE H H 1 8.42 0.04 . 1 . . . . 95 ILE H . 17847 1 463 . 1 1 95 95 ILE C C 13 176.18 0.4 . 1 . . . . 95 ILE C . 17847 1 464 . 1 1 95 95 ILE CA C 13 66.28 0.4 . 1 . . . . 95 ILE CA . 17847 1 465 . 1 1 95 95 ILE CB C 13 37.41 0.4 . 1 . . . . 95 ILE CB . 17847 1 466 . 1 1 95 95 ILE N N 15 119.45 0.2 . 1 . . . . 95 ILE N . 17847 1 467 . 1 1 96 96 ALA H H 1 7.79 0.04 . 1 . . . . 96 ALA H . 17847 1 468 . 1 1 96 96 ALA C C 13 180.73 0.4 . 1 . . . . 96 ALA C . 17847 1 469 . 1 1 96 96 ALA CA C 13 55.06 0.4 . 1 . . . . 96 ALA CA . 17847 1 470 . 1 1 96 96 ALA CB C 13 17.27 0.4 . 1 . . . . 96 ALA CB . 17847 1 471 . 1 1 96 96 ALA N N 15 122.84 0.2 . 1 . . . . 96 ALA N . 17847 1 472 . 1 1 97 97 TYR H H 1 7.93 0.04 . 1 . . . . 97 TYR H . 17847 1 473 . 1 1 97 97 TYR C C 13 176.32 0.4 . 1 . . . . 97 TYR C . 17847 1 474 . 1 1 97 97 TYR CA C 13 61.64 0.4 . 1 . . . . 97 TYR CA . 17847 1 475 . 1 1 97 97 TYR CB C 13 37.30 0.4 . 1 . . . . 97 TYR CB . 17847 1 476 . 1 1 97 97 TYR N N 15 117.85 0.2 . 1 . . . . 97 TYR N . 17847 1 477 . 1 1 98 98 LEU H H 1 8.74 0.04 . 1 . . . . 98 LEU H . 17847 1 478 . 1 1 98 98 LEU C C 13 179.21 0.4 . 1 . . . . 98 LEU C . 17847 1 479 . 1 1 98 98 LEU CA C 13 57.66 0.4 . 1 . . . . 98 LEU CA . 17847 1 480 . 1 1 98 98 LEU CB C 13 41.65 0.4 . 1 . . . . 98 LEU CB . 17847 1 481 . 1 1 98 98 LEU N N 15 118.85 0.2 . 1 . . . . 98 LEU N . 17847 1 482 . 1 1 99 99 LYS H H 1 8.83 0.04 . 1 . . . . 99 LYS H . 17847 1 483 . 1 1 99 99 LYS C C 13 176.80 0.4 . 1 . . . . 99 LYS C . 17847 1 484 . 1 1 99 99 LYS CA C 13 59.34 0.4 . 1 . . . . 99 LYS CA . 17847 1 485 . 1 1 99 99 LYS CB C 13 32.01 0.4 . 1 . . . . 99 LYS CB . 17847 1 486 . 1 1 99 99 LYS N N 15 123.79 0.2 . 1 . . . . 99 LYS N . 17847 1 487 . 1 1 100 100 LYS H H 1 6.74 0.04 . 1 . . . . 100 LYS H . 17847 1 488 . 1 1 100 100 LYS C C 13 178.77 0.4 . 1 . . . . 100 LYS C . 17847 1 489 . 1 1 100 100 LYS CA C 13 58.08 0.4 . 1 . . . . 100 LYS CA . 17847 1 490 . 1 1 100 100 LYS CB C 13 33.49 0.4 . 1 . . . . 100 LYS CB . 17847 1 491 . 1 1 100 100 LYS N N 15 116.99 0.2 . 1 . . . . 100 LYS N . 17847 1 492 . 1 1 101 101 ALA H H 1 8.62 0.04 . 1 . . . . 101 ALA H . 17847 1 493 . 1 1 101 101 ALA C C 13 180.01 0.4 . 1 . . . . 101 ALA C . 17847 1 494 . 1 1 101 101 ALA CA C 13 54.83 0.4 . 1 . . . . 101 ALA CA . 17847 1 495 . 1 1 101 101 ALA CB C 13 18.97 0.4 . 1 . . . . 101 ALA CB . 17847 1 496 . 1 1 101 101 ALA N N 15 119.54 0.2 . 1 . . . . 101 ALA N . 17847 1 497 . 1 1 102 102 THR H H 1 7.96 0.04 . 1 . . . . 102 THR H . 17847 1 498 . 1 1 102 102 THR C C 13 173.46 0.4 . 1 . . . . 102 THR C . 17847 1 499 . 1 1 102 102 THR CA C 13 62.52 0.4 . 1 . . . . 102 THR CA . 17847 1 500 . 1 1 102 102 THR CB C 13 69.74 0.4 . 1 . . . . 102 THR CB . 17847 1 501 . 1 1 102 102 THR N N 15 102.10 0.2 . 1 . . . . 102 THR N . 17847 1 502 . 1 1 103 103 ASN H H 1 7.12 0.04 . 1 . . . . 103 ASN H . 17847 1 503 . 1 1 103 103 ASN HD21 H 1 6.42 0.04 . 2 . . . . 103 ASN HD21 . 17847 1 504 . 1 1 103 103 ASN HD22 H 1 7.91 0.04 . 2 . . . . 103 ASN HD22 . 17847 1 505 . 1 1 103 103 ASN C C 13 174.10 0.4 . 1 . . . . 103 ASN C . 17847 1 506 . 1 1 103 103 ASN CA C 13 52.85 0.4 . 1 . . . . 103 ASN CA . 17847 1 507 . 1 1 103 103 ASN CB C 13 41.68 0.4 . 1 . . . . 103 ASN CB . 17847 1 508 . 1 1 103 103 ASN CG C 13 177.72 0.4 . 1 . . . . 103 ASN CG . 17847 1 509 . 1 1 103 103 ASN N N 15 118.67 0.2 . 1 . . . . 103 ASN N . 17847 1 510 . 1 1 103 103 ASN ND2 N 15 114.31 0.2 . 1 . . . . 103 ASN ND2 . 17847 1 511 . 1 1 104 104 GLU H H 1 7.38 0.04 . 1 . . . . 104 GLU H . 17847 1 512 . 1 1 104 104 GLU CA C 13 58.14 0.4 . 1 . . . . 104 GLU CA . 17847 1 513 . 1 1 104 104 GLU CB C 13 31.30 0.4 . 1 . . . . 104 GLU CB . 17847 1 514 . 1 1 104 104 GLU N N 15 125.02 0.2 . 1 . . . . 104 GLU N . 17847 1 stop_ save_ save_hCc_ox_low_salt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode hCc_ox_low_salt _Assigned_chem_shift_list.Entry_ID 17847 _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' . . . 17847 2 6 '3D NOESY-HSQC' . . . 17847 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 ASP H H 1 9.47 0.04 . 1 . . . . 2 ASP H . 17847 2 2 . 1 1 2 2 ASP N N 15 125.17 0.2 . 1 . . . . 2 ASP N . 17847 2 3 . 1 1 3 3 VAL H H 1 8.56 0.04 . 1 . . . . 3 VAL H . 17847 2 4 . 1 1 3 3 VAL N N 15 124.06 0.2 . 1 . . . . 3 VAL N . 17847 2 5 . 1 1 4 4 GLU H H 1 8.08 0.04 . 1 . . . . 4 GLU H . 17847 2 6 . 1 1 4 4 GLU N N 15 120.39 0.2 . 1 . . . . 4 GLU N . 17847 2 7 . 1 1 5 5 LYS H H 1 8.03 0.04 . 1 . . . . 5 LYS H . 17847 2 8 . 1 1 5 5 LYS N N 15 121.13 0.2 . 1 . . . . 5 LYS N . 17847 2 9 . 1 1 6 6 GLY H H 1 8.60 0.04 . 1 . . . . 6 GLY H . 17847 2 10 . 1 1 6 6 GLY N N 15 107.24 0.2 . 1 . . . . 6 GLY N . 17847 2 11 . 1 1 7 7 LYS H H 1 7.99 0.04 . 1 . . . . 7 LYS H . 17847 2 12 . 1 1 7 7 LYS N N 15 124.16 0.2 . 1 . . . . 7 LYS N . 17847 2 13 . 1 1 8 8 LYS H H 1 6.92 0.04 . 1 . . . . 8 LYS H . 17847 2 14 . 1 1 8 8 LYS N N 15 117.11 0.2 . 1 . . . . 8 LYS N . 17847 2 15 . 1 1 9 9 ILE H H 1 7.51 0.04 . 1 . . . . 9 ILE H . 17847 2 16 . 1 1 9 9 ILE N N 15 119.08 0.2 . 1 . . . . 9 ILE N . 17847 2 17 . 1 1 10 10 PHE H H 1 8.39 0.04 . 1 . . . . 10 PHE H . 17847 2 18 . 1 1 10 10 PHE N N 15 120.95 0.2 . 1 . . . . 10 PHE N . 17847 2 19 . 1 1 11 11 VAL H H 1 8.86 0.04 . 1 . . . . 11 VAL H . 17847 2 20 . 1 1 11 11 VAL N N 15 121.48 0.2 . 1 . . . . 11 VAL N . 17847 2 21 . 1 1 12 12 GLN H H 1 7.81 0.04 . 1 . . . . 12 GLN H . 17847 2 22 . 1 1 12 12 GLN HE21 H 1 6.74 0.04 . 2 . . . . 12 GLN HE21 . 17847 2 23 . 1 1 12 12 GLN HE22 H 1 7.34 0.04 . 2 . . . . 12 GLN HE22 . 17847 2 24 . 1 1 12 12 GLN N N 15 117.42 0.2 . 1 . . . . 12 GLN N . 17847 2 25 . 1 1 12 12 GLN NE2 N 15 111.18 0.2 . 1 . . . . 12 GLN NE2 . 17847 2 26 . 1 1 13 13 LYS H H 1 8.46 0.04 . 1 . . . . 13 LYS H . 17847 2 27 . 1 1 13 13 LYS N N 15 112.57 0.2 . 1 . . . . 13 LYS N . 17847 2 28 . 1 1 14 14 CYS H H 1 8.09 0.04 . 1 . . . . 14 CYS H . 17847 2 29 . 1 1 14 14 CYS N N 15 115.05 0.2 . 1 . . . . 14 CYS N . 17847 2 30 . 1 1 15 15 ALA H H 1 8.07 0.04 . 1 . . . . 15 ALA H . 17847 2 31 . 1 1 15 15 ALA N N 15 123.36 0.2 . 1 . . . . 15 ALA N . 17847 2 32 . 1 1 16 16 GLN H H 1 9.86 0.04 . 1 . . . . 16 GLN H . 17847 2 33 . 1 1 16 16 GLN HE21 H 1 6.90 0.04 . 2 . . . . 16 GLN HE21 . 17847 2 34 . 1 1 16 16 GLN HE22 H 1 7.59 0.04 . 2 . . . . 16 GLN HE22 . 17847 2 35 . 1 1 16 16 GLN N N 15 117.43 0.2 . 1 . . . . 16 GLN N . 17847 2 36 . 1 1 16 16 GLN NE2 N 15 111.58 0.2 . 1 . . . . 16 GLN NE2 . 17847 2 37 . 1 1 17 17 CYS H H 1 9.52 0.04 . 1 . . . . 17 CYS H . 17847 2 38 . 1 1 17 17 CYS N N 15 114.20 0.2 . 1 . . . . 17 CYS N . 17847 2 39 . 1 1 18 18 HIS H H 1 10.77 0.04 . 1 . . . . 18 HIS H . 17847 2 40 . 1 1 18 18 HIS N N 15 118.44 0.2 . 1 . . . . 18 HIS N . 17847 2 41 . 1 1 19 19 THR H H 1 10.54 0.04 . 1 . . . . 19 THR H . 17847 2 42 . 1 1 19 19 THR N N 15 113.81 0.2 . 1 . . . . 19 THR N . 17847 2 43 . 1 1 20 20 VAL H H 1 8.83 0.04 . 1 . . . . 20 VAL H . 17847 2 44 . 1 1 20 20 VAL N N 15 111.70 0.2 . 1 . . . . 20 VAL N . 17847 2 45 . 1 1 22 22 LYS H H 1 9.08 0.04 . 1 . . . . 22 LYS H . 17847 2 46 . 1 1 22 22 LYS N N 15 126.70 0.2 . 1 . . . . 22 LYS N . 17847 2 47 . 1 1 23 23 GLY H H 1 9.36 0.04 . 1 . . . . 23 GLY H . 17847 2 48 . 1 1 23 23 GLY N N 15 117.61 0.2 . 1 . . . . 23 GLY N . 17847 2 49 . 1 1 24 24 GLY H H 1 8.20 0.04 . 1 . . . . 24 GLY H . 17847 2 50 . 1 1 24 24 GLY N N 15 107.77 0.2 . 1 . . . . 24 GLY N . 17847 2 51 . 1 1 25 25 LYS H H 1 8.77 0.04 . 1 . . . . 25 LYS H . 17847 2 52 . 1 1 25 25 LYS N N 15 119.03 0.2 . 1 . . . . 25 LYS N . 17847 2 53 . 1 1 26 26 HIS H H 1 8.80 0.04 . 1 . . . . 26 HIS H . 17847 2 54 . 1 1 26 26 HIS N N 15 122.13 0.2 . 1 . . . . 26 HIS N . 17847 2 55 . 1 1 27 27 LYS H H 1 8.16 0.04 . 1 . . . . 27 LYS H . 17847 2 56 . 1 1 27 27 LYS N N 15 126.15 0.2 . 1 . . . . 27 LYS N . 17847 2 57 . 1 1 29 29 GLY H H 1 6.96 0.04 . 1 . . . . 29 GLY H . 17847 2 58 . 1 1 29 29 GLY N N 15 99.85 0.2 . 1 . . . . 29 GLY N . 17847 2 59 . 1 1 31 31 ASN H H 1 11.55 0.04 . 1 . . . . 31 ASN H . 17847 2 60 . 1 1 31 31 ASN HD21 H 1 8.08 0.04 . 2 . . . . 31 ASN HD21 . 17847 2 61 . 1 1 31 31 ASN HD22 H 1 8.93 0.04 . 2 . . . . 31 ASN HD22 . 17847 2 62 . 1 1 31 31 ASN N N 15 127.24 0.2 . 1 . . . . 31 ASN N . 17847 2 63 . 1 1 31 31 ASN ND2 N 15 115.45 0.2 . 1 . . . . 31 ASN ND2 . 17847 2 64 . 1 1 32 32 LEU H H 1 9.52 0.04 . 1 . . . . 32 LEU H . 17847 2 65 . 1 1 32 32 LEU N N 15 122.08 0.2 . 1 . . . . 32 LEU N . 17847 2 66 . 1 1 33 33 HIS H H 1 8.15 0.04 . 1 . . . . 33 HIS H . 17847 2 67 . 1 1 33 33 HIS N N 15 120.03 0.2 . 1 . . . . 33 HIS N . 17847 2 68 . 1 1 34 34 GLY H H 1 9.01 0.04 . 1 . . . . 34 GLY H . 17847 2 69 . 1 1 34 34 GLY N N 15 115.13 0.2 . 1 . . . . 34 GLY N . 17847 2 70 . 1 1 35 35 LEU H H 1 7.09 0.04 . 1 . . . . 35 LEU H . 17847 2 71 . 1 1 35 35 LEU N N 15 117.37 0.2 . 1 . . . . 35 LEU N . 17847 2 72 . 1 1 36 36 PHE H H 1 8.61 0.04 . 1 . . . . 36 PHE H . 17847 2 73 . 1 1 36 36 PHE N N 15 112.41 0.2 . 1 . . . . 36 PHE N . 17847 2 74 . 1 1 37 37 GLY H H 1 9.28 0.04 . 1 . . . . 37 GLY H . 17847 2 75 . 1 1 37 37 GLY N N 15 111.52 0.2 . 1 . . . . 37 GLY N . 17847 2 76 . 1 1 38 38 ARG H H 1 8.18 0.04 . 1 . . . . 38 ARG H . 17847 2 77 . 1 1 38 38 ARG N N 15 123.86 0.2 . 1 . . . . 38 ARG N . 17847 2 78 . 1 1 39 39 LYS H H 1 8.06 0.04 . 1 . . . . 39 LYS H . 17847 2 79 . 1 1 39 39 LYS N N 15 121.31 0.2 . 1 . . . . 39 LYS N . 17847 2 80 . 1 1 40 40 THR H H 1 7.54 0.04 . 1 . . . . 40 THR H . 17847 2 81 . 1 1 40 40 THR N N 15 109.21 0.2 . 1 . . . . 40 THR N . 17847 2 82 . 1 1 41 41 GLY H H 1 9.16 0.04 . 1 . . . . 41 GLY H . 17847 2 83 . 1 1 41 41 GLY N N 15 109.71 0.2 . 1 . . . . 41 GLY N . 17847 2 84 . 1 1 42 42 GLN H H 1 7.71 0.04 . 1 . . . . 42 GLN H . 17847 2 85 . 1 1 42 42 GLN HE21 H 1 6.85 0.04 . 2 . . . . 42 GLN HE21 . 17847 2 86 . 1 1 42 42 GLN HE22 H 1 7.41 0.04 . 2 . . . . 42 GLN HE22 . 17847 2 87 . 1 1 42 42 GLN N N 15 113.16 0.2 . 1 . . . . 42 GLN N . 17847 2 88 . 1 1 42 42 GLN NE2 N 15 113.69 0.2 . 1 . . . . 42 GLN NE2 . 17847 2 89 . 1 1 43 43 ALA H H 1 8.05 0.04 . 1 . . . . 43 ALA H . 17847 2 90 . 1 1 43 43 ALA N N 15 125.54 0.2 . 1 . . . . 43 ALA N . 17847 2 91 . 1 1 45 45 GLY H H 1 8.94 0.04 . 1 . . . . 45 GLY H . 17847 2 92 . 1 1 45 45 GLY N N 15 111.73 0.2 . 1 . . . . 45 GLY N . 17847 2 93 . 1 1 46 46 PHE H H 1 6.86 0.04 . 1 . . . . 46 PHE H . 17847 2 94 . 1 1 46 46 PHE N N 15 119.75 0.2 . 1 . . . . 46 PHE N . 17847 2 95 . 1 1 47 47 THR H H 1 6.70 0.04 . 1 . . . . 47 THR H . 17847 2 96 . 1 1 47 47 THR N N 15 123.66 0.2 . 1 . . . . 47 THR N . 17847 2 97 . 1 1 48 48 TYR H H 1 7.97 0.04 . 1 . . . . 48 TYR H . 17847 2 98 . 1 1 48 48 TYR N N 15 126.65 0.2 . 1 . . . . 48 TYR N . 17847 2 99 . 1 1 49 49 THR H H 1 9.64 0.04 . 1 . . . . 49 THR H . 17847 2 100 . 1 1 49 49 THR N N 15 112.63 0.2 . 1 . . . . 49 THR N . 17847 2 101 . 1 1 50 50 ASP H H 1 8.83 0.04 . 1 . . . . 50 ASP H . 17847 2 102 . 1 1 50 50 ASP N N 15 122.77 0.2 . 1 . . . . 50 ASP N . 17847 2 103 . 1 1 51 51 ALA H H 1 8.04 0.04 . 1 . . . . 51 ALA H . 17847 2 104 . 1 1 51 51 ALA N N 15 119.80 0.2 . 1 . . . . 51 ALA N . 17847 2 105 . 1 1 52 52 ASN H H 1 8.55 0.04 . 1 . . . . 52 ASN H . 17847 2 106 . 1 1 52 52 ASN HD21 H 1 7.32 0.04 . 2 . . . . 52 ASN HD21 . 17847 2 107 . 1 1 52 52 ASN HD22 H 1 7.82 0.04 . 2 . . . . 52 ASN HD22 . 17847 2 108 . 1 1 52 52 ASN N N 15 117.23 0.2 . 1 . . . . 52 ASN N . 17847 2 109 . 1 1 52 52 ASN ND2 N 15 109.90 0.2 . 1 . . . . 52 ASN ND2 . 17847 2 110 . 1 1 53 53 LYS H H 1 8.62 0.04 . 1 . . . . 53 LYS H . 17847 2 111 . 1 1 53 53 LYS N N 15 121.38 0.2 . 1 . . . . 53 LYS N . 17847 2 112 . 1 1 54 54 ASN H H 1 8.18 0.04 . 1 . . . . 54 ASN H . 17847 2 113 . 1 1 54 54 ASN HD21 H 1 6.98 0.04 . 2 . . . . 54 ASN HD21 . 17847 2 114 . 1 1 54 54 ASN HD22 H 1 7.43 0.04 . 2 . . . . 54 ASN HD22 . 17847 2 115 . 1 1 54 54 ASN N N 15 112.87 0.2 . 1 . . . . 54 ASN N . 17847 2 116 . 1 1 54 54 ASN ND2 N 15 112.34 0.2 . 1 . . . . 54 ASN ND2 . 17847 2 117 . 1 1 55 55 LYS H H 1 7.02 0.04 . 1 . . . . 55 LYS H . 17847 2 118 . 1 1 55 55 LYS N N 15 121.59 0.2 . 1 . . . . 55 LYS N . 17847 2 119 . 1 1 56 56 GLY H H 1 7.81 0.04 . 1 . . . . 56 GLY H . 17847 2 120 . 1 1 56 56 GLY N N 15 103.08 0.2 . 1 . . . . 56 GLY N . 17847 2 121 . 1 1 57 57 ILE H H 1 6.54 0.04 . 1 . . . . 57 ILE H . 17847 2 122 . 1 1 57 57 ILE N N 15 111.38 0.2 . 1 . . . . 57 ILE N . 17847 2 123 . 1 1 58 58 THR H H 1 8.21 0.04 . 1 . . . . 58 THR H . 17847 2 124 . 1 1 58 58 THR N N 15 116.23 0.2 . 1 . . . . 58 THR N . 17847 2 125 . 1 1 59 59 TRP H H 1 8.74 0.04 . 1 . . . . 59 TRP H . 17847 2 126 . 1 1 59 59 TRP N N 15 129.26 0.2 . 1 . . . . 59 TRP N . 17847 2 127 . 1 1 60 60 LYS H H 1 7.99 0.04 . 1 . . . . 60 LYS H . 17847 2 128 . 1 1 60 60 LYS N N 15 120.18 0.2 . 1 . . . . 60 LYS N . 17847 2 129 . 1 1 61 61 GLU H H 1 10.55 0.04 . 1 . . . . 61 GLU H . 17847 2 130 . 1 1 61 61 GLU N N 15 123.03 0.2 . 1 . . . . 61 GLU N . 17847 2 131 . 1 1 62 62 GLU H H 1 9.58 0.04 . 1 . . . . 62 GLU H . 17847 2 132 . 1 1 62 62 GLU N N 15 114.65 0.2 . 1 . . . . 62 GLU N . 17847 2 133 . 1 1 63 63 THR H H 1 7.04 0.04 . 1 . . . . 63 THR H . 17847 2 134 . 1 1 63 63 THR N N 15 108.48 0.2 . 1 . . . . 63 THR N . 17847 2 135 . 1 1 64 64 LEU H H 1 8.50 0.04 . 1 . . . . 64 LEU H . 17847 2 136 . 1 1 64 64 LEU N N 15 122.18 0.2 . 1 . . . . 64 LEU N . 17847 2 137 . 1 1 65 65 MET H H 1 8.22 0.04 . 1 . . . . 65 MET H . 17847 2 138 . 1 1 65 65 MET N N 15 118.45 0.2 . 1 . . . . 65 MET N . 17847 2 139 . 1 1 66 66 GLU H H 1 6.63 0.04 . 1 . . . . 66 GLU H . 17847 2 140 . 1 1 66 66 GLU N N 15 117.69 0.2 . 1 . . . . 66 GLU N . 17847 2 141 . 1 1 67 67 TYR H H 1 8.06 0.04 . 1 . . . . 67 TYR H . 17847 2 142 . 1 1 67 67 TYR N N 15 121.29 0.2 . 1 . . . . 67 TYR N . 17847 2 143 . 1 1 68 68 LEU H H 1 8.07 0.04 . 1 . . . . 68 LEU H . 17847 2 144 . 1 1 68 68 LEU N N 15 111.02 0.2 . 1 . . . . 68 LEU N . 17847 2 145 . 1 1 69 69 GLU H H 1 6.81 0.04 . 1 . . . . 69 GLU H . 17847 2 146 . 1 1 69 69 GLU N N 15 119.01 0.2 . 1 . . . . 69 GLU N . 17847 2 147 . 1 1 70 70 ASN H H 1 6.65 0.04 . 1 . . . . 70 ASN H . 17847 2 148 . 1 1 70 70 ASN HD21 H 1 7.00 0.04 . 2 . . . . 70 ASN HD21 . 17847 2 149 . 1 1 70 70 ASN HD22 H 1 8.00 0.04 . 2 . . . . 70 ASN HD22 . 17847 2 150 . 1 1 70 70 ASN N N 15 105.63 0.2 . 1 . . . . 70 ASN N . 17847 2 151 . 1 1 70 70 ASN ND2 N 15 112.03 0.2 . 1 . . . . 70 ASN ND2 . 17847 2 152 . 1 1 72 72 LYS H H 1 9.34 0.04 . 1 . . . . 72 LYS H . 17847 2 153 . 1 1 72 72 LYS N N 15 115.61 0.2 . 1 . . . . 72 LYS N . 17847 2 154 . 1 1 73 73 LYS H H 1 7.78 0.04 . 1 . . . . 73 LYS H . 17847 2 155 . 1 1 73 73 LYS N N 15 119.46 0.2 . 1 . . . . 73 LYS N . 17847 2 156 . 1 1 74 74 TYR H H 1 8.11 0.04 . 1 . . . . 74 TYR H . 17847 2 157 . 1 1 74 74 TYR N N 15 120.47 0.2 . 1 . . . . 74 TYR N . 17847 2 158 . 1 1 75 75 ILE H H 1 9.41 0.04 . 1 . . . . 75 ILE H . 17847 2 159 . 1 1 75 75 ILE N N 15 115.07 0.2 . 1 . . . . 75 ILE N . 17847 2 160 . 1 1 77 77 GLY H H 1 9.28 0.04 . 1 . . . . 77 GLY H . 17847 2 161 . 1 1 77 77 GLY N N 15 111.52 0.2 . 1 . . . . 77 GLY N . 17847 2 162 . 1 1 78 78 THR H H 1 9.00 0.04 . 1 . . . . 78 THR H . 17847 2 163 . 1 1 78 78 THR N N 15 115.13 0.2 . 1 . . . . 78 THR N . 17847 2 164 . 1 1 79 79 LYS H H 1 8.23 0.04 . 1 . . . . 79 LYS H . 17847 2 165 . 1 1 79 79 LYS N N 15 123.64 0.2 . 1 . . . . 79 LYS N . 17847 2 166 . 1 1 80 80 MET H H 1 9.17 0.04 . 1 . . . . 80 MET H . 17847 2 167 . 1 1 80 80 MET N N 15 122.76 0.2 . 1 . . . . 80 MET N . 17847 2 168 . 1 1 81 81 ILE H H 1 8.49 0.04 . 1 . . . . 81 ILE H . 17847 2 169 . 1 1 81 81 ILE N N 15 135.23 0.2 . 1 . . . . 81 ILE N . 17847 2 170 . 1 1 82 82 PHE H H 1 8.88 0.04 . 1 . . . . 82 PHE H . 17847 2 171 . 1 1 82 82 PHE N N 15 126.23 0.2 . 1 . . . . 82 PHE N . 17847 2 172 . 1 1 83 83 ALA H H 1 8.41 0.04 . 1 . . . . 83 ALA H . 17847 2 173 . 1 1 83 83 ALA N N 15 130.92 0.2 . 1 . . . . 83 ALA N . 17847 2 174 . 1 1 85 85 ILE H H 1 7.97 0.04 . 1 . . . . 85 ILE H . 17847 2 175 . 1 1 85 85 ILE N N 15 120.78 0.2 . 1 . . . . 85 ILE N . 17847 2 176 . 1 1 86 86 LYS H H 1 8.37 0.04 . 1 . . . . 86 LYS H . 17847 2 177 . 1 1 86 86 LYS N N 15 127.58 0.2 . 1 . . . . 86 LYS N . 17847 2 178 . 1 1 87 87 LYS H H 1 8.18 0.04 . 1 . . . . 87 LYS H . 17847 2 179 . 1 1 87 87 LYS N N 15 120.11 0.2 . 1 . . . . 87 LYS N . 17847 2 180 . 1 1 88 88 LYS H H 1 8.72 0.04 . 1 . . . . 88 LYS H . 17847 2 181 . 1 1 88 88 LYS N N 15 129.50 0.2 . 1 . . . . 88 LYS N . 17847 2 182 . 1 1 89 89 THR H H 1 8.24 0.04 . 1 . . . . 89 THR H . 17847 2 183 . 1 1 89 89 THR N N 15 110.03 0.2 . 1 . . . . 89 THR N . 17847 2 184 . 1 1 90 90 GLU H H 1 6.11 0.04 . 1 . . . . 90 GLU H . 17847 2 185 . 1 1 90 90 GLU N N 15 119.01 0.2 . 1 . . . . 90 GLU N . 17847 2 186 . 1 1 91 91 ARG H H 1 7.14 0.04 . 1 . . . . 91 ARG H . 17847 2 187 . 1 1 91 91 ARG N N 15 117.05 0.2 . 1 . . . . 91 ARG N . 17847 2 188 . 1 1 92 92 GLU H H 1 8.27 0.04 . 1 . . . . 92 GLU H . 17847 2 189 . 1 1 92 92 GLU N N 15 117.80 0.2 . 1 . . . . 92 GLU N . 17847 2 190 . 1 1 93 93 ASP H H 1 8.20 0.04 . 1 . . . . 93 ASP H . 17847 2 191 . 1 1 93 93 ASP N N 15 122.78 0.2 . 1 . . . . 93 ASP N . 17847 2 192 . 1 1 94 94 LEU H H 1 7.96 0.04 . 1 . . . . 94 LEU H . 17847 2 193 . 1 1 94 94 LEU N N 15 120.79 0.2 . 1 . . . . 94 LEU N . 17847 2 194 . 1 1 95 95 ILE H H 1 8.41 0.04 . 1 . . . . 95 ILE H . 17847 2 195 . 1 1 95 95 ILE N N 15 119.52 0.2 . 1 . . . . 95 ILE N . 17847 2 196 . 1 1 96 96 ALA H H 1 7.79 0.04 . 1 . . . . 96 ALA H . 17847 2 197 . 1 1 96 96 ALA N N 15 122.89 0.2 . 1 . . . . 96 ALA N . 17847 2 198 . 1 1 97 97 TYR H H 1 7.93 0.04 . 1 . . . . 97 TYR H . 17847 2 199 . 1 1 97 97 TYR N N 15 117.92 0.2 . 1 . . . . 97 TYR N . 17847 2 200 . 1 1 98 98 LEU H H 1 8.74 0.04 . 1 . . . . 98 LEU H . 17847 2 201 . 1 1 98 98 LEU N N 15 118.89 0.2 . 1 . . . . 98 LEU N . 17847 2 202 . 1 1 99 99 LYS H H 1 8.83 0.04 . 1 . . . . 99 LYS H . 17847 2 203 . 1 1 99 99 LYS N N 15 123.83 0.2 . 1 . . . . 99 LYS N . 17847 2 204 . 1 1 100 100 LYS H H 1 6.74 0.04 . 1 . . . . 100 LYS H . 17847 2 205 . 1 1 100 100 LYS N N 15 117.03 0.2 . 1 . . . . 100 LYS N . 17847 2 206 . 1 1 101 101 ALA H H 1 8.62 0.04 . 1 . . . . 101 ALA H . 17847 2 207 . 1 1 101 101 ALA N N 15 119.59 0.2 . 1 . . . . 101 ALA N . 17847 2 208 . 1 1 102 102 THR H H 1 7.94 0.04 . 1 . . . . 102 THR H . 17847 2 209 . 1 1 102 102 THR N N 15 102.12 0.2 . 1 . . . . 102 THR N . 17847 2 210 . 1 1 103 103 ASN H H 1 7.12 0.04 . 1 . . . . 103 ASN H . 17847 2 211 . 1 1 103 103 ASN HD21 H 1 6.42 0.04 . 2 . . . . 103 ASN HD21 . 17847 2 212 . 1 1 103 103 ASN HD22 H 1 7.90 0.04 . 2 . . . . 103 ASN HD22 . 17847 2 213 . 1 1 103 103 ASN N N 15 118.66 0.2 . 1 . . . . 103 ASN N . 17847 2 214 . 1 1 103 103 ASN ND2 N 15 114.26 0.2 . 1 . . . . 103 ASN ND2 . 17847 2 215 . 1 1 104 104 GLU H H 1 7.38 0.04 . 1 . . . . 104 GLU H . 17847 2 216 . 1 1 104 104 GLU N N 15 125.07 0.2 . 1 . . . . 104 GLU N . 17847 2 stop_ save_