data_4189 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4189 _Entry.Title ; Solution Structure of Reduced Horse Heart Cytochrome c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-20 _Entry.Accession_date 1998-10-14 _Entry.Last_release_date 2000-03-08 _Entry.Original_release_date 2000-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 L. Banci . . . 4189 2 I. Bertini . . . 4189 3 J. Huber . G. . 4189 4 G. Spyroulias . A. . 4189 5 P. Turano . . . 4189 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4189 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 709 4189 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 . . 2000-03-08 1998-08-20 original author . 4189 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4189 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99428887 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of Reduced Horse Heart Cytochrome C' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue . _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 21 _Citation.Page_last 31 _Citation.Year 1999 _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 L. Banci . . . 4189 1 2 I. Bertini . . . 4189 1 3 J. Huber . G. . 4189 1 4 G. Spyroulias . A. . 4189 1 5 P. Turano . . . 4189 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4189 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4189 2 2 'C G' Bigam C. G. . 4189 2 3 J Yao J. . . 4189 2 4 F Abildgaard F. . . 4189 2 5 'H J' Dyson H. J. . 4189 2 6 E Oldfield E. . . 4189 2 7 'J L' Markley J. L. . 4189 2 8 'B D' Sykes B. D. . 4189 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_hh_cytc _Assembly.Sf_category assembly _Assembly.Sf_framecode system_hh_cytc _Assembly.Entry_ID 4189 _Assembly.ID 1 _Assembly.Name 'cytochrome c' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4189 1 stop_ 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 'hh cytc' 1 $hh_cytc . . . native . . . . . 4189 1 2 heme 2 $HEC . . . native . . . . . 4189 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 thioether single . 2 . 2 HEC 1 1 CAB . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4189 1 2 thioether single . 2 . 2 HEC 1 1 CAC . 1 . 1 CYS 17 17 SG . . . . . . . . . . 4189 1 3 'metal coordination' single . 2 . 2 HEC 1 1 FE . 1 . 1 HIS 18 18 NE2 . . . . . . . . . . 4189 1 4 'metal coordination' single . 2 . 2 HEC 1 1 FE . 1 . 1 MET 80 80 SD . . . . . . . . . . 4189 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c' system 4189 1 'hh cytc' abbreviation 4189 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 4189 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hh_cytc _Entity.Sf_category entity _Entity.Sf_framecode hh_cytc _Entity.Entry_ID 4189 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 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 . . . . 4189 1 2 no BMRB 1107 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 3 no BMRB 1108 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 4 no BMRB 1109 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 5 no BMRB 1110 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 6 no BMRB 1111 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 7 no BMRB 1112 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 8 no BMRB 1113 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 9 no BMRB 1114 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 10 no BMRB 1116 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 11 no BMRB 1170 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 12 no BMRB 1171 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 13 no BMRB 1404 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 14 no BMRB 16759 . cytochrome_c . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 15 no BMRB 17120 . cytc . . . . . 100.00 105 99.04 100.00 6.87e-68 . . . . 4189 1 16 no BMRB 17340 . cytc . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 17 no BMRB 1736 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 18 no BMRB 1783 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 19 no BMRB 17847 . hCc . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 20 no BMRB 17848 . hCc . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 21 no BMRB 1785 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 22 no BMRB 1787 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 23 no BMRB 1789 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 24 no BMRB 216 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 25 no BMRB 220 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 26 no BMRB 224 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 27 no BMRB 2366 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 28 no BMRB 2367 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 29 no BMRB 2368 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 30 no BMRB 243 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 31 no BMRB 244 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 32 no BMRB 25640 . entity_1 . . . . . 100.00 105 99.04 99.04 8.72e-67 . . . . 4189 1 33 no BMRB 274 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 34 no BMRB 285 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 35 no BMRB 286 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 36 no BMRB 316 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 37 no BMRB 317 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 2.19e-67 . . . . 4189 1 38 no BMRB 336 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 39 no BMRB 436 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 40 no BMRB 437 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 41 no BMRB 438 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 1 42 no BMRB 439 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 4189 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 . . . . 4189 1 44 no PDB 1CRC . "Cytochrome C At Low Ionic Strength" . . . . . 100.00 105 100.00 100.00 4.49e-68 . . . . 4189 1 45 no PDB 1FI7 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 46 no PDB 1FI9 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 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 . . . . 4189 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 . . . . 4189 1 49 no PDB 1I5T . "Solution Structure Of Cyanoferricytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 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 . . . . 4189 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 . . . . 4189 1 52 no PDB 1M60 . "Solution Structure Of Zinc-Substituted Cytochrome C" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 1 61 no PDB 3J2T . "An Improved Model Of The Human Apoptosome" . . . . . 100.00 104 97.12 98.08 8.45e-66 . . . . 4189 1 62 no PDB 3NBS . "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 63 no PDB 3NBT . "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 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 . . . . 4189 1 70 no GB AAB33495 . "apocytochrome c [horses, heart, Peptide, 104 aa]" . . . . . 100.00 104 98.08 98.08 4.54e-66 . . . . 4189 1 71 no GB AAI05398 . "Cytochrome c, somatic [Bos taurus]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 72 no GB AAX77008 . "cytochrome c-like protein [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 73 no GB ABA06541 . "mitochondrial cytochrome c [Bubalus bubalis]" . . . . . 100.00 104 97.12 98.08 8.45e-66 . . . . 4189 1 74 no GB AEB61027 . "cytochrome c-like protein, partial [Equus caballus]" . . . . . 100.00 127 100.00 100.00 1.28e-68 . . . . 4189 1 75 no PRF 610169A . "cytochrome c" . . . . . 100.00 104 100.00 100.00 4.35e-68 . . . . 4189 1 76 no PRF 711086A . "cytochrome c" . . . . . 100.00 104 97.12 100.00 2.47e-67 . . . . 4189 1 77 no REF NP_001039526 . "cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 78 no REF NP_001123442 . "cytochrome c [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 79 no REF NP_001157486 . "cytochrome c [Equus caballus]" . . . . . 100.00 105 99.04 100.00 6.87e-68 . . . . 4189 1 80 no REF XP_004007999 . "PREDICTED: cytochrome c [Ovis aries]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 81 no REF XP_004418964 . "PREDICTED: cytochrome c-like [Ceratotherium simum simum]" . . . . . 100.00 105 98.08 99.04 2.60e-67 . . . . 4189 1 82 no SP P00004 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 100.00 100.00 3.45e-68 . . . . 4189 1 83 no SP P62894 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 84 no SP P62895 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 85 no SP P62896 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 86 no SP P68096 . "RecName: Full=Cytochrome c" . . . . . 100.00 105 99.04 100.00 6.87e-68 . . . . 4189 1 87 no TPG DAA30512 . "TPA: cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 6.93e-66 . . . . 4189 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cytc abbreviation 4189 1 'cytochrome c' common 4189 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 . GLY . 4189 1 2 . ASP . 4189 1 3 . VAL . 4189 1 4 . GLU . 4189 1 5 . LYS . 4189 1 6 . GLY . 4189 1 7 . LYS . 4189 1 8 . LYS . 4189 1 9 . ILE . 4189 1 10 . PHE . 4189 1 11 . VAL . 4189 1 12 . GLN . 4189 1 13 . LYS . 4189 1 14 . CYS . 4189 1 15 . ALA . 4189 1 16 . GLN . 4189 1 17 . CYS . 4189 1 18 . HIS . 4189 1 19 . THR . 4189 1 20 . VAL . 4189 1 21 . GLU . 4189 1 22 . LYS . 4189 1 23 . GLY . 4189 1 24 . GLY . 4189 1 25 . LYS . 4189 1 26 . HIS . 4189 1 27 . LYS . 4189 1 28 . THR . 4189 1 29 . GLY . 4189 1 30 . PRO . 4189 1 31 . ASN . 4189 1 32 . LEU . 4189 1 33 . HIS . 4189 1 34 . GLY . 4189 1 35 . LEU . 4189 1 36 . PHE . 4189 1 37 . GLY . 4189 1 38 . ARG . 4189 1 39 . LYS . 4189 1 40 . THR . 4189 1 41 . GLY . 4189 1 42 . GLN . 4189 1 43 . ALA . 4189 1 44 . PRO . 4189 1 45 . GLY . 4189 1 46 . PHE . 4189 1 47 . THR . 4189 1 48 . TYR . 4189 1 49 . THR . 4189 1 50 . ASP . 4189 1 51 . ALA . 4189 1 52 . ASN . 4189 1 53 . LYS . 4189 1 54 . ASN . 4189 1 55 . LYS . 4189 1 56 . GLY . 4189 1 57 . ILE . 4189 1 58 . THR . 4189 1 59 . TRP . 4189 1 60 . LYS . 4189 1 61 . GLU . 4189 1 62 . GLU . 4189 1 63 . THR . 4189 1 64 . LEU . 4189 1 65 . MET . 4189 1 66 . GLU . 4189 1 67 . TYR . 4189 1 68 . LEU . 4189 1 69 . GLU . 4189 1 70 . ASN . 4189 1 71 . PRO . 4189 1 72 . LYS . 4189 1 73 . LYS . 4189 1 74 . TYR . 4189 1 75 . ILE . 4189 1 76 . PRO . 4189 1 77 . GLY . 4189 1 78 . THR . 4189 1 79 . LYS . 4189 1 80 . MET . 4189 1 81 . ILE . 4189 1 82 . PHE . 4189 1 83 . ALA . 4189 1 84 . GLY . 4189 1 85 . ILE . 4189 1 86 . LYS . 4189 1 87 . LYS . 4189 1 88 . LYS . 4189 1 89 . THR . 4189 1 90 . GLU . 4189 1 91 . ARG . 4189 1 92 . GLU . 4189 1 93 . ASP . 4189 1 94 . LEU . 4189 1 95 . ILE . 4189 1 96 . ALA . 4189 1 97 . TYR . 4189 1 98 . LEU . 4189 1 99 . LYS . 4189 1 100 . LYS . 4189 1 101 . ALA . 4189 1 102 . THR . 4189 1 103 . ASN . 4189 1 104 . GLU . 4189 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 4189 1 . ASP 2 2 4189 1 . VAL 3 3 4189 1 . GLU 4 4 4189 1 . LYS 5 5 4189 1 . GLY 6 6 4189 1 . LYS 7 7 4189 1 . LYS 8 8 4189 1 . ILE 9 9 4189 1 . PHE 10 10 4189 1 . VAL 11 11 4189 1 . GLN 12 12 4189 1 . LYS 13 13 4189 1 . CYS 14 14 4189 1 . ALA 15 15 4189 1 . GLN 16 16 4189 1 . CYS 17 17 4189 1 . HIS 18 18 4189 1 . THR 19 19 4189 1 . VAL 20 20 4189 1 . GLU 21 21 4189 1 . LYS 22 22 4189 1 . GLY 23 23 4189 1 . GLY 24 24 4189 1 . LYS 25 25 4189 1 . HIS 26 26 4189 1 . LYS 27 27 4189 1 . THR 28 28 4189 1 . GLY 29 29 4189 1 . PRO 30 30 4189 1 . ASN 31 31 4189 1 . LEU 32 32 4189 1 . HIS 33 33 4189 1 . GLY 34 34 4189 1 . LEU 35 35 4189 1 . PHE 36 36 4189 1 . GLY 37 37 4189 1 . ARG 38 38 4189 1 . LYS 39 39 4189 1 . THR 40 40 4189 1 . GLY 41 41 4189 1 . GLN 42 42 4189 1 . ALA 43 43 4189 1 . PRO 44 44 4189 1 . GLY 45 45 4189 1 . PHE 46 46 4189 1 . THR 47 47 4189 1 . TYR 48 48 4189 1 . THR 49 49 4189 1 . ASP 50 50 4189 1 . ALA 51 51 4189 1 . ASN 52 52 4189 1 . LYS 53 53 4189 1 . ASN 54 54 4189 1 . LYS 55 55 4189 1 . GLY 56 56 4189 1 . ILE 57 57 4189 1 . THR 58 58 4189 1 . TRP 59 59 4189 1 . LYS 60 60 4189 1 . GLU 61 61 4189 1 . GLU 62 62 4189 1 . THR 63 63 4189 1 . LEU 64 64 4189 1 . MET 65 65 4189 1 . GLU 66 66 4189 1 . TYR 67 67 4189 1 . LEU 68 68 4189 1 . GLU 69 69 4189 1 . ASN 70 70 4189 1 . PRO 71 71 4189 1 . LYS 72 72 4189 1 . LYS 73 73 4189 1 . TYR 74 74 4189 1 . ILE 75 75 4189 1 . PRO 76 76 4189 1 . GLY 77 77 4189 1 . THR 78 78 4189 1 . LYS 79 79 4189 1 . MET 80 80 4189 1 . ILE 81 81 4189 1 . PHE 82 82 4189 1 . ALA 83 83 4189 1 . GLY 84 84 4189 1 . ILE 85 85 4189 1 . LYS 86 86 4189 1 . LYS 87 87 4189 1 . LYS 88 88 4189 1 . THR 89 89 4189 1 . GLU 90 90 4189 1 . ARG 91 91 4189 1 . GLU 92 92 4189 1 . ASP 93 93 4189 1 . LEU 94 94 4189 1 . ILE 95 95 4189 1 . ALA 96 96 4189 1 . TYR 97 97 4189 1 . LEU 98 98 4189 1 . LYS 99 99 4189 1 . LYS 100 100 4189 1 . ALA 101 101 4189 1 . THR 102 102 4189 1 . ASN 103 103 4189 1 . GLU 104 104 4189 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 4189 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 4189 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 4189 _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 $hh_cytc . 9796 . . 'Equus caballus' horse . . Eukaryota Metazoa Equus caballus . . . . heart . . . . . . . . . . . . . . . . 4189 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 4189 _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 $hh_cytc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4189 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 4189 _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 Jun 16 11:03:01 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 4189 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 4189 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 4189 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 4189 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 4189 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 4189 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 4189 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 4189 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 . 4189 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 4189 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 4189 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 4189 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 4189 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 4189 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 4189 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 4189 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 4189 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 4189 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 4189 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 4189 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 4189 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 4189 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 4189 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 4189 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 4189 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 4189 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 4189 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 4189 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 4189 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 4189 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 4189 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 4189 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 4189 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 4189 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 4189 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 4189 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 4189 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 4189 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 4189 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 4189 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 4189 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 4189 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 4189 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 4189 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 4189 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 4189 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 4189 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 4189 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 4189 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 4189 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 4189 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 4189 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 4189 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 4189 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 4189 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 4189 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 4189 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 4189 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 4189 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 4189 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 4189 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 4189 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 4189 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 4189 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 4189 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 4189 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 4189 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 4189 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 4189 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 4189 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 4189 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 4189 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 4189 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 4189 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 4189 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 4189 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 4189 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 4189 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 4189 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 4189 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 4189 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 4189 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 4189 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 4189 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 4189 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 . 4189 HEC 2 . SING FE NB no N 2 . 4189 HEC 3 . SING FE NC no N 3 . 4189 HEC 4 . SING FE ND no N 4 . 4189 HEC 5 . DOUB CHA C1A no N 5 . 4189 HEC 6 . SING CHA C4D no N 6 . 4189 HEC 7 . SING CHA HHA no N 7 . 4189 HEC 8 . DOUB CHB C4A no N 8 . 4189 HEC 9 . SING CHB C1B no N 9 . 4189 HEC 10 . SING CHB HHB no N 10 . 4189 HEC 11 . DOUB CHC C4B no N 11 . 4189 HEC 12 . SING CHC C1C no N 12 . 4189 HEC 13 . SING CHC HHC no N 13 . 4189 HEC 14 . DOUB CHD C4C no N 14 . 4189 HEC 15 . SING CHD C1D no N 15 . 4189 HEC 16 . SING CHD HHD no N 16 . 4189 HEC 17 . SING NA C1A yes N 17 . 4189 HEC 18 . SING NA C4A yes N 18 . 4189 HEC 19 . SING C1A C2A yes N 19 . 4189 HEC 20 . DOUB C2A C3A yes N 20 . 4189 HEC 21 . SING C2A CAA no N 21 . 4189 HEC 22 . SING C3A C4A yes N 22 . 4189 HEC 23 . SING C3A CMA no N 23 . 4189 HEC 24 . SING CMA HMA1 no N 24 . 4189 HEC 25 . SING CMA HMA2 no N 25 . 4189 HEC 26 . SING CMA HMA3 no N 26 . 4189 HEC 27 . SING CAA CBA no N 27 . 4189 HEC 28 . SING CAA HAA1 no N 28 . 4189 HEC 29 . SING CAA HAA2 no N 29 . 4189 HEC 30 . SING CBA CGA no N 30 . 4189 HEC 31 . SING CBA HBA1 no N 31 . 4189 HEC 32 . SING CBA HBA2 no N 32 . 4189 HEC 33 . DOUB CGA O1A no N 33 . 4189 HEC 34 . SING CGA O2A no N 34 . 4189 HEC 35 . SING O2A H2A no N 35 . 4189 HEC 36 . SING NB C1B yes N 36 . 4189 HEC 37 . SING NB C4B yes N 37 . 4189 HEC 38 . DOUB C1B C2B yes N 38 . 4189 HEC 39 . SING C2B C3B yes N 39 . 4189 HEC 40 . SING C2B CMB no N 40 . 4189 HEC 41 . SING C3B C4B yes N 41 . 4189 HEC 42 . DOUB C3B CAB no E 42 . 4189 HEC 43 . SING CMB HMB1 no N 43 . 4189 HEC 44 . SING CMB HMB2 no N 44 . 4189 HEC 45 . SING CMB HMB3 no N 45 . 4189 HEC 46 . SING CAB CBB no N 46 . 4189 HEC 47 . SING CAB HAB no N 47 . 4189 HEC 48 . SING CBB HBB1 no N 48 . 4189 HEC 49 . SING CBB HBB2 no N 49 . 4189 HEC 50 . SING CBB HBB3 no N 50 . 4189 HEC 51 . SING NC C1C yes N 51 . 4189 HEC 52 . SING NC C4C yes N 52 . 4189 HEC 53 . DOUB C1C C2C yes N 53 . 4189 HEC 54 . SING C2C C3C yes N 54 . 4189 HEC 55 . SING C2C CMC no N 55 . 4189 HEC 56 . SING C3C C4C yes N 56 . 4189 HEC 57 . DOUB C3C CAC no E 57 . 4189 HEC 58 . SING CMC HMC1 no N 58 . 4189 HEC 59 . SING CMC HMC2 no N 59 . 4189 HEC 60 . SING CMC HMC3 no N 60 . 4189 HEC 61 . SING CAC CBC no N 61 . 4189 HEC 62 . SING CAC HAC no N 62 . 4189 HEC 63 . SING CBC HBC1 no N 63 . 4189 HEC 64 . SING CBC HBC2 no N 64 . 4189 HEC 65 . SING CBC HBC3 no N 65 . 4189 HEC 66 . SING ND C1D yes N 66 . 4189 HEC 67 . SING ND C4D yes N 67 . 4189 HEC 68 . DOUB C1D C2D yes N 68 . 4189 HEC 69 . SING C2D C3D yes N 69 . 4189 HEC 70 . SING C2D CMD no N 70 . 4189 HEC 71 . DOUB C3D C4D yes N 71 . 4189 HEC 72 . SING C3D CAD no N 72 . 4189 HEC 73 . SING CMD HMD1 no N 73 . 4189 HEC 74 . SING CMD HMD2 no N 74 . 4189 HEC 75 . SING CMD HMD3 no N 75 . 4189 HEC 76 . SING CAD CBD no N 76 . 4189 HEC 77 . SING CAD HAD1 no N 77 . 4189 HEC 78 . SING CAD HAD2 no N 78 . 4189 HEC 79 . SING CBD CGD no N 79 . 4189 HEC 80 . SING CBD HBD1 no N 80 . 4189 HEC 81 . SING CBD HBD2 no N 81 . 4189 HEC 82 . DOUB CGD O1D no N 82 . 4189 HEC 83 . SING CGD O2D no N 83 . 4189 HEC 84 . SING O2D H2D no N 84 . 4189 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4189 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The sample was lyophilized in a phosphate solution. Reduction of the protein was accomplished by addition of sodium dithionite. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'cytochrome c' . . . 1 $hh_cytc . . . 2.5 3.0 mM . . . . 4189 1 2 phosphate . . . . . . . 100 . . mM . . . . 4189 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4189 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample was lyophilized in a deuterated phosphate solution' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'cytochrome c' . . . 1 $hh_cytc . . . 2.5 3.0 mM . . . . 4189 2 2 phosphate . . . . . . . 100 . . mM . . . . 4189 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4189 _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 pH 7.0 0.1 n/a 4189 1 pressure 1013 . mbar 4189 1 temperature 293 1 K 4189 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 4189 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; Multiplication of raw data by a pure cosine-squared function Fourier Transform Polynomial baseline correction ; 4189 1 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 4189 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Volume integration of cross-peaks on 2D spectra' 4189 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4189 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4189 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4189 _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 NMR_spectrometer_one BRUKER AVANCE . 800 . . . 4189 1 2 NMR_spectrometer_two BRUKER AVANCE . 600 . . . 4189 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 4189 _Experiment_list.ID 1 _Experiment_list.Details ; NOESY experiments were performed with presaturation of solvent resonance and with the WATERGATE pulse sequence ; 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 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4189 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4189 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4189 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 . direct 1.0 . . . 2 $citation_one . . . . 4189 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_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4189 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4189 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 H H 1 8.31 . . 1 . . . . . . . . 4189 1 2 . 1 1 1 1 GLY HA2 H 1 3.74 . . 1 . . . . . . . . 4189 1 3 . 1 1 1 1 GLY HA3 H 1 4.00 . . 1 . . . . . . . . 4189 1 4 . 1 1 2 2 ASP H H 1 9.45 . . 1 . . . . . . . . 4189 1 5 . 1 1 2 2 ASP HA H 1 4.78 . . 1 . . . . . . . . 4189 1 6 . 1 1 2 2 ASP HB2 H 1 2.84 . . 1 . . . . . . . . 4189 1 7 . 1 1 2 2 ASP HB3 H 1 2.50 . . 1 . . . . . . . . 4189 1 8 . 1 1 3 3 VAL H H 1 8.60 . . 1 . . . . . . . . 4189 1 9 . 1 1 3 3 VAL HA H 1 3.65 . . 1 . . . . . . . . 4189 1 10 . 1 1 3 3 VAL HB H 1 2.19 . . 1 . . . . . . . . 4189 1 11 . 1 1 3 3 VAL HG11 H 1 1.07 . . 1 . . . . . . . . 4189 1 12 . 1 1 3 3 VAL HG12 H 1 1.07 . . 1 . . . . . . . . 4189 1 13 . 1 1 3 3 VAL HG13 H 1 1.07 . . 1 . . . . . . . . 4189 1 14 . 1 1 3 3 VAL HG21 H 1 1.07 . . 1 . . . . . . . . 4189 1 15 . 1 1 3 3 VAL HG22 H 1 1.07 . . 1 . . . . . . . . 4189 1 16 . 1 1 3 3 VAL HG23 H 1 1.07 . . 1 . . . . . . . . 4189 1 17 . 1 1 4 4 GLU H H 1 8.16 . . 1 . . . . . . . . 4189 1 18 . 1 1 4 4 GLU HA H 1 4.12 . . 1 . . . . . . . . 4189 1 19 . 1 1 4 4 GLU HB2 H 1 2.17 . . 1 . . . . . . . . 4189 1 20 . 1 1 4 4 GLU HB3 H 1 2.12 . . 1 . . . . . . . . 4189 1 21 . 1 1 4 4 GLU HG2 H 1 2.29 . . 1 . . . . . . . . 4189 1 22 . 1 1 4 4 GLU HG3 H 1 2.37 . . 1 . . . . . . . . 4189 1 23 . 1 1 5 5 LYS H H 1 8.15 . . 1 . . . . . . . . 4189 1 24 . 1 1 5 5 LYS HA H 1 4.01 . . 1 . . . . . . . . 4189 1 25 . 1 1 5 5 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4189 1 26 . 1 1 5 5 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4189 1 27 . 1 1 5 5 LYS HG2 H 1 1.42 . . 1 . . . . . . . . 4189 1 28 . 1 1 5 5 LYS HG3 H 1 1.58 . . 1 . . . . . . . . 4189 1 29 . 1 1 5 5 LYS HD2 H 1 1.75 . . 1 . . . . . . . . 4189 1 30 . 1 1 5 5 LYS HD3 H 1 1.75 . . 1 . . . . . . . . 4189 1 31 . 1 1 5 5 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4189 1 32 . 1 1 5 5 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4189 1 33 . 1 1 6 6 GLY H H 1 8.89 . . 1 . . . . . . . . 4189 1 34 . 1 1 6 6 GLY HA2 H 1 4.22 . . 1 . . . . . . . . 4189 1 35 . 1 1 6 6 GLY HA3 H 1 3.58 . . 1 . . . . . . . . 4189 1 36 . 1 1 7 7 LYS H H 1 8.10 . . 1 . . . . . . . . 4189 1 37 . 1 1 7 7 LYS HA H 1 2.29 . . 1 . . . . . . . . 4189 1 38 . 1 1 7 7 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 4189 1 39 . 1 1 7 7 LYS HB3 H 1 1.76 . . 1 . . . . . . . . 4189 1 40 . 1 1 7 7 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4189 1 41 . 1 1 7 7 LYS HG3 H 1 1.61 . . 1 . . . . . . . . 4189 1 42 . 1 1 7 7 LYS HD2 H 1 0.83 . . 1 . . . . . . . . 4189 1 43 . 1 1 7 7 LYS HD3 H 1 0.83 . . 1 . . . . . . . . 4189 1 44 . 1 1 7 7 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4189 1 45 . 1 1 7 7 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4189 1 46 . 1 1 8 8 LYS H H 1 6.99 . . 1 . . . . . . . . 4189 1 47 . 1 1 8 8 LYS HA H 1 3.95 . . 1 . . . . . . . . 4189 1 48 . 1 1 8 8 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4189 1 49 . 1 1 8 8 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 4189 1 50 . 1 1 8 8 LYS HG2 H 1 1.43 . . 1 . . . . . . . . 4189 1 51 . 1 1 8 8 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 4189 1 52 . 1 1 8 8 LYS HD2 H 1 1.70 . . 1 . . . . . . . . 4189 1 53 . 1 1 8 8 LYS HD3 H 1 1.70 . . 1 . . . . . . . . 4189 1 54 . 1 1 8 8 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4189 1 55 . 1 1 8 8 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4189 1 56 . 1 1 9 9 ILE H H 1 7.73 . . 1 . . . . . . . . 4189 1 57 . 1 1 9 9 ILE HA H 1 3.89 . . 1 . . . . . . . . 4189 1 58 . 1 1 9 9 ILE HB H 1 2.13 . . 1 . . . . . . . . 4189 1 59 . 1 1 9 9 ILE HG12 H 1 1.28 . . 1 . . . . . . . . 4189 1 60 . 1 1 9 9 ILE HG13 H 1 1.28 . . 1 . . . . . . . . 4189 1 61 . 1 1 9 9 ILE HG21 H 1 1.16 . . 1 . . . . . . . . 4189 1 62 . 1 1 9 9 ILE HG22 H 1 1.16 . . 1 . . . . . . . . 4189 1 63 . 1 1 9 9 ILE HG23 H 1 1.16 . . 1 . . . . . . . . 4189 1 64 . 1 1 10 10 PHE H H 1 8.70 . . 1 . . . . . . . . 4189 1 65 . 1 1 10 10 PHE HA H 1 4.03 . . 1 . . . . . . . . 4189 1 66 . 1 1 10 10 PHE HB2 H 1 2.99 . . 1 . . . . . . . . 4189 1 67 . 1 1 10 10 PHE HB3 H 1 3.13 . . 1 . . . . . . . . 4189 1 68 . 1 1 10 10 PHE HD1 H 1 7.20 . . 1 . . . . . . . . 4189 1 69 . 1 1 10 10 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 4189 1 70 . 1 1 10 10 PHE HE1 H 1 6.17 . . 1 . . . . . . . . 4189 1 71 . 1 1 10 10 PHE HE2 H 1 7.01 . . 1 . . . . . . . . 4189 1 72 . 1 1 10 10 PHE HZ H 1 6.25 . . 1 . . . . . . . . 4189 1 73 . 1 1 11 11 VAL H H 1 8.81 . . 1 . . . . . . . . 4189 1 74 . 1 1 11 11 VAL HA H 1 3.56 . . 1 . . . . . . . . 4189 1 75 . 1 1 11 11 VAL HB H 1 2.17 . . 1 . . . . . . . . 4189 1 76 . 1 1 11 11 VAL HG11 H 1 0.96 . . 1 . . . . . . . . 4189 1 77 . 1 1 11 11 VAL HG12 H 1 0.96 . . 1 . . . . . . . . 4189 1 78 . 1 1 11 11 VAL HG13 H 1 0.96 . . 1 . . . . . . . . 4189 1 79 . 1 1 11 11 VAL HG21 H 1 1.14 . . 1 . . . . . . . . 4189 1 80 . 1 1 11 11 VAL HG22 H 1 1.14 . . 1 . . . . . . . . 4189 1 81 . 1 1 11 11 VAL HG23 H 1 1.14 . . 1 . . . . . . . . 4189 1 82 . 1 1 12 12 GLN H H 1 7.99 . . 1 . . . . . . . . 4189 1 83 . 1 1 12 12 GLN HA H 1 4.23 . . 1 . . . . . . . . 4189 1 84 . 1 1 12 12 GLN HB2 H 1 2.27 . . 1 . . . . . . . . 4189 1 85 . 1 1 12 12 GLN HB3 H 1 2.32 . . 1 . . . . . . . . 4189 1 86 . 1 1 12 12 GLN HG2 H 1 2.68 . . 1 . . . . . . . . 4189 1 87 . 1 1 12 12 GLN HG3 H 1 2.46 . . 1 . . . . . . . . 4189 1 88 . 1 1 13 13 LYS H H 1 9.01 . . 1 . . . . . . . . 4189 1 89 . 1 1 13 13 LYS HA H 1 5.05 . . 1 . . . . . . . . 4189 1 90 . 1 1 13 13 LYS HB2 H 1 2.49 . . 1 . . . . . . . . 4189 1 91 . 1 1 13 13 LYS HB3 H 1 2.49 . . 1 . . . . . . . . 4189 1 92 . 1 1 13 13 LYS HG2 H 1 1.80 . . 1 . . . . . . . . 4189 1 93 . 1 1 13 13 LYS HG3 H 1 1.80 . . 1 . . . . . . . . 4189 1 94 . 1 1 13 13 LYS HD2 H 1 2.05 . . 1 . . . . . . . . 4189 1 95 . 1 1 13 13 LYS HD3 H 1 2.33 . . 1 . . . . . . . . 4189 1 96 . 1 1 13 13 LYS HE2 H 1 3.18 . . 1 . . . . . . . . 4189 1 97 . 1 1 13 13 LYS HE3 H 1 3.18 . . 1 . . . . . . . . 4189 1 98 . 1 1 14 14 CYS H H 1 8.39 . . 1 . . . . . . . . 4189 1 99 . 1 1 14 14 CYS HA H 1 5.33 . . 1 . . . . . . . . 4189 1 100 . 1 1 14 14 CYS HB2 H 1 1.10 . . 1 . . . . . . . . 4189 1 101 . 1 1 14 14 CYS HB3 H 1 1.85 . . 1 . . . . . . . . 4189 1 102 . 1 1 15 15 ALA H H 1 7.43 . . 1 . . . . . . . . 4189 1 103 . 1 1 15 15 ALA HA H 1 3.95 . . 1 . . . . . . . . 4189 1 104 . 1 1 15 15 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 4189 1 105 . 1 1 15 15 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 4189 1 106 . 1 1 15 15 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 4189 1 107 . 1 1 16 16 GLN H H 1 8.85 . . 1 . . . . . . . . 4189 1 108 . 1 1 16 16 GLN HA H 1 4.00 . . 1 . . . . . . . . 4189 1 109 . 1 1 16 16 GLN HB2 H 1 2.02 . . 1 . . . . . . . . 4189 1 110 . 1 1 16 16 GLN HB3 H 1 2.31 . . 1 . . . . . . . . 4189 1 111 . 1 1 16 16 GLN HG2 H 1 2.51 . . 1 . . . . . . . . 4189 1 112 . 1 1 16 16 GLN HG3 H 1 2.77 . . 1 . . . . . . . . 4189 1 113 . 1 1 16 16 GLN HE21 H 1 7.16 . . 1 . . . . . . . . 4189 1 114 . 1 1 16 16 GLN HE22 H 1 7.73 . . 1 . . . . . . . . 4189 1 115 . 1 1 17 17 CYS H H 1 7.03 . . 1 . . . . . . . . 4189 1 116 . 1 1 17 17 CYS HA H 1 4.20 . . 1 . . . . . . . . 4189 1 117 . 1 1 17 17 CYS HB2 H 1 0.57 . . 1 . . . . . . . . 4189 1 118 . 1 1 17 17 CYS HB3 H 1 1.54 . . 1 . . . . . . . . 4189 1 119 . 1 1 18 18 HIS H H 1 6.39 . . 1 . . . . . . . . 4189 1 120 . 1 1 18 18 HIS HA H 1 3.69 . . 1 . . . . . . . . 4189 1 121 . 1 1 18 18 HIS HB2 H 1 1.07 . . 1 . . . . . . . . 4189 1 122 . 1 1 18 18 HIS HB3 H 1 0.78 . . 1 . . . . . . . . 4189 1 123 . 1 1 18 18 HIS HD1 H 1 9.63 . . 1 . . . . . . . . 4189 1 124 . 1 1 18 18 HIS HD2 H 1 0.12 . . 1 . . . . . . . . 4189 1 125 . 1 1 18 18 HIS HE1 H 1 0.41 . . 1 . . . . . . . . 4189 1 126 . 1 1 19 19 THR H H 1 7.87 . . 1 . . . . . . . . 4189 1 127 . 1 1 19 19 THR HA H 1 4.54 . . 1 . . . . . . . . 4189 1 128 . 1 1 19 19 THR HB H 1 4.48 . . 1 . . . . . . . . 4189 1 129 . 1 1 19 19 THR HG21 H 1 1.09 . . 1 . . . . . . . . 4189 1 130 . 1 1 19 19 THR HG22 H 1 1.09 . . 1 . . . . . . . . 4189 1 131 . 1 1 19 19 THR HG23 H 1 1.09 . . 1 . . . . . . . . 4189 1 132 . 1 1 20 20 VAL H H 1 7.78 . . 1 . . . . . . . . 4189 1 133 . 1 1 20 20 VAL HA H 1 3.91 . . 1 . . . . . . . . 4189 1 134 . 1 1 20 20 VAL HB H 1 1.56 . . 1 . . . . . . . . 4189 1 135 . 1 1 20 20 VAL HG21 H 1 0.42 . . 1 . . . . . . . . 4189 1 136 . 1 1 20 20 VAL HG22 H 1 0.42 . . 1 . . . . . . . . 4189 1 137 . 1 1 20 20 VAL HG23 H 1 0.42 . . 1 . . . . . . . . 4189 1 138 . 1 1 21 21 GLU H H 1 8.82 . . 1 . . . . . . . . 4189 1 139 . 1 1 21 21 GLU HA H 1 4.23 . . 1 . . . . . . . . 4189 1 140 . 1 1 22 22 LYS H H 1 8.72 . . 1 . . . . . . . . 4189 1 141 . 1 1 22 22 LYS HA H 1 3.16 . . 1 . . . . . . . . 4189 1 142 . 1 1 22 22 LYS HB2 H 1 0.58 . . 2 . . . . . . . . 4189 1 143 . 1 1 22 22 LYS HB3 H 1 1.32 . . 2 . . . . . . . . 4189 1 144 . 1 1 23 23 GLY H H 1 9.25 . . 1 . . . . . . . . 4189 1 145 . 1 1 23 23 GLY HA2 H 1 3.54 . . 1 . . . . . . . . 4189 1 146 . 1 1 23 23 GLY HA3 H 1 3.88 . . 1 . . . . . . . . 4189 1 147 . 1 1 24 24 GLY H H 1 7.87 . . 1 . . . . . . . . 4189 1 148 . 1 1 24 24 GLY HA2 H 1 3.14 . . 1 . . . . . . . . 4189 1 149 . 1 1 24 24 GLY HA3 H 1 3.80 . . 1 . . . . . . . . 4189 1 150 . 1 1 25 25 LYS H H 1 8.32 . . 1 . . . . . . . . 4189 1 151 . 1 1 25 25 LYS HA H 1 3.92 . . 1 . . . . . . . . 4189 1 152 . 1 1 25 25 LYS HB2 H 1 1.52 . . 1 . . . . . . . . 4189 1 153 . 1 1 25 25 LYS HB3 H 1 1.72 . . 1 . . . . . . . . 4189 1 154 . 1 1 25 25 LYS HG2 H 1 1.46 . . 1 . . . . . . . . 4189 1 155 . 1 1 25 25 LYS HG3 H 1 1.46 . . 1 . . . . . . . . 4189 1 156 . 1 1 25 25 LYS HD2 H 1 1.33 . . 1 . . . . . . . . 4189 1 157 . 1 1 25 25 LYS HD3 H 1 1.33 . . 1 . . . . . . . . 4189 1 158 . 1 1 25 25 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4189 1 159 . 1 1 25 25 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4189 1 160 . 1 1 26 26 HIS H H 1 8.54 . . 1 . . . . . . . . 4189 1 161 . 1 1 26 26 HIS HA H 1 4.46 . . 1 . . . . . . . . 4189 1 162 . 1 1 26 26 HIS HB2 H 1 3.09 . . 1 . . . . . . . . 4189 1 163 . 1 1 26 26 HIS HB3 H 1 2.90 . . 1 . . . . . . . . 4189 1 164 . 1 1 26 26 HIS HD1 H 1 7.03 . . 1 . . . . . . . . 4189 1 165 . 1 1 26 26 HIS HD2 H 1 7.50 . . 1 . . . . . . . . 4189 1 166 . 1 1 26 26 HIS HE1 H 1 7.00 . . 1 . . . . . . . . 4189 1 167 . 1 1 27 27 LYS H H 1 7.77 . . 1 . . . . . . . . 4189 1 168 . 1 1 27 27 LYS HA H 1 4.49 . . 1 . . . . . . . . 4189 1 169 . 1 1 27 27 LYS HB2 H 1 1.12 . . 1 . . . . . . . . 4189 1 170 . 1 1 27 27 LYS HB3 H 1 1.12 . . 1 . . . . . . . . 4189 1 171 . 1 1 28 28 THR H H 1 7.92 . . 1 . . . . . . . . 4189 1 172 . 1 1 28 28 THR HA H 1 4.13 . . 1 . . . . . . . . 4189 1 173 . 1 1 28 28 THR HB H 1 4.34 . . 1 . . . . . . . . 4189 1 174 . 1 1 28 28 THR HG21 H 1 2.09 . . 1 . . . . . . . . 4189 1 175 . 1 1 28 28 THR HG22 H 1 2.09 . . 1 . . . . . . . . 4189 1 176 . 1 1 28 28 THR HG23 H 1 2.09 . . 1 . . . . . . . . 4189 1 177 . 1 1 29 29 GLY H H 1 7.44 . . 1 . . . . . . . . 4189 1 178 . 1 1 29 29 GLY HA2 H 1 -0.20 . . 1 . . . . . . . . 4189 1 179 . 1 1 29 29 GLY HA3 H 1 3.69 . . 1 . . . . . . . . 4189 1 180 . 1 1 30 30 PRO HA H 1 3.60 . . 1 . . . . . . . . 4189 1 181 . 1 1 30 30 PRO HB2 H 1 1.29 . . 1 . . . . . . . . 4189 1 182 . 1 1 30 30 PRO HB3 H 1 0.39 . . 1 . . . . . . . . 4189 1 183 . 1 1 30 30 PRO HG2 H 1 0.55 . . 1 . . . . . . . . 4189 1 184 . 1 1 30 30 PRO HG3 H 1 1.44 . . 1 . . . . . . . . 4189 1 185 . 1 1 30 30 PRO HD2 H 1 1.08 . . 1 . . . . . . . . 4189 1 186 . 1 1 30 30 PRO HD3 H 1 1.45 . . 1 . . . . . . . . 4189 1 187 . 1 1 31 31 ASN H H 1 10.65 . . 1 . . . . . . . . 4189 1 188 . 1 1 31 31 ASN HA H 1 4.09 . . 1 . . . . . . . . 4189 1 189 . 1 1 31 31 ASN HB2 H 1 1.96 . . 1 . . . . . . . . 4189 1 190 . 1 1 31 31 ASN HB3 H 1 2.11 . . 1 . . . . . . . . 4189 1 191 . 1 1 32 32 LEU H H 1 7.88 . . 1 . . . . . . . . 4189 1 192 . 1 1 32 32 LEU HA H 1 4.05 . . 1 . . . . . . . . 4189 1 193 . 1 1 32 32 LEU HB2 H 1 1.10 . . 1 . . . . . . . . 4189 1 194 . 1 1 32 32 LEU HB3 H 1 1.47 . . 1 . . . . . . . . 4189 1 195 . 1 1 32 32 LEU HG H 1 0.55 . . 1 . . . . . . . . 4189 1 196 . 1 1 32 32 LEU HD11 H 1 -0.76 . . 1 . . . . . . . . 4189 1 197 . 1 1 32 32 LEU HD12 H 1 -0.76 . . 1 . . . . . . . . 4189 1 198 . 1 1 32 32 LEU HD13 H 1 -0.76 . . 1 . . . . . . . . 4189 1 199 . 1 1 32 32 LEU HD21 H 1 -0.60 . . 1 . . . . . . . . 4189 1 200 . 1 1 32 32 LEU HD22 H 1 -0.60 . . 1 . . . . . . . . 4189 1 201 . 1 1 32 32 LEU HD23 H 1 -0.60 . . 1 . . . . . . . . 4189 1 202 . 1 1 33 33 HIS H H 1 7.45 . . 1 . . . . . . . . 4189 1 203 . 1 1 33 33 HIS HA H 1 3.78 . . 1 . . . . . . . . 4189 1 204 . 1 1 33 33 HIS HB2 H 1 2.98 . . 1 . . . . . . . . 4189 1 205 . 1 1 33 33 HIS HB3 H 1 2.98 . . 1 . . . . . . . . 4189 1 206 . 1 1 33 33 HIS HD1 H 1 6.97 . . 1 . . . . . . . . 4189 1 207 . 1 1 33 33 HIS HD2 H 1 6.83 . . 1 . . . . . . . . 4189 1 208 . 1 1 33 33 HIS HE1 H 1 7.57 . . 1 . . . . . . . . 4189 1 209 . 1 1 34 34 GLY H H 1 8.88 . . 1 . . . . . . . . 4189 1 210 . 1 1 34 34 GLY HA2 H 1 3.74 . . 1 . . . . . . . . 4189 1 211 . 1 1 34 34 GLY HA3 H 1 3.93 . . 1 . . . . . . . . 4189 1 212 . 1 1 35 35 LEU H H 1 7.08 . . 1 . . . . . . . . 4189 1 213 . 1 1 35 35 LEU HA H 1 3.63 . . 1 . . . . . . . . 4189 1 214 . 1 1 35 35 LEU HB2 H 1 1.56 . . 1 . . . . . . . . 4189 1 215 . 1 1 35 35 LEU HB3 H 1 2.20 . . 1 . . . . . . . . 4189 1 216 . 1 1 35 35 LEU HG H 1 1.29 . . 1 . . . . . . . . 4189 1 217 . 1 1 35 35 LEU HD11 H 1 0.71 . . 1 . . . . . . . . 4189 1 218 . 1 1 35 35 LEU HD12 H 1 0.71 . . 1 . . . . . . . . 4189 1 219 . 1 1 35 35 LEU HD13 H 1 0.71 . . 1 . . . . . . . . 4189 1 220 . 1 1 35 35 LEU HD21 H 1 0.71 . . 1 . . . . . . . . 4189 1 221 . 1 1 35 35 LEU HD22 H 1 0.71 . . 1 . . . . . . . . 4189 1 222 . 1 1 35 35 LEU HD23 H 1 0.71 . . 1 . . . . . . . . 4189 1 223 . 1 1 36 36 PHE H H 1 8.68 . . 1 . . . . . . . . 4189 1 224 . 1 1 36 36 PHE HA H 1 3.98 . . 1 . . . . . . . . 4189 1 225 . 1 1 36 36 PHE HB2 H 1 3.27 . . 1 . . . . . . . . 4189 1 226 . 1 1 36 36 PHE HB3 H 1 2.85 . . 1 . . . . . . . . 4189 1 227 . 1 1 36 36 PHE HD1 H 1 7.37 . . 1 . . . . . . . . 4189 1 228 . 1 1 36 36 PHE HD2 H 1 7.37 . . 1 . . . . . . . . 4189 1 229 . 1 1 36 36 PHE HE1 H 1 6.87 . . 1 . . . . . . . . 4189 1 230 . 1 1 36 36 PHE HE2 H 1 6.87 . . 1 . . . . . . . . 4189 1 231 . 1 1 36 36 PHE HZ H 1 7.14 . . 1 . . . . . . . . 4189 1 232 . 1 1 37 37 GLY H H 1 9.52 . . 1 . . . . . . . . 4189 1 233 . 1 1 37 37 GLY HA2 H 1 3.51 . . 1 . . . . . . . . 4189 1 234 . 1 1 37 37 GLY HA3 H 1 4.46 . . 1 . . . . . . . . 4189 1 235 . 1 1 38 38 ARG H H 1 8.37 . . 1 . . . . . . . . 4189 1 236 . 1 1 38 38 ARG HA H 1 4.72 . . 1 . . . . . . . . 4189 1 237 . 1 1 38 38 ARG HB2 H 1 2.19 . . 1 . . . . . . . . 4189 1 238 . 1 1 38 38 ARG HB3 H 1 2.03 . . 1 . . . . . . . . 4189 1 239 . 1 1 38 38 ARG HG2 H 1 1.97 . . 1 . . . . . . . . 4189 1 240 . 1 1 38 38 ARG HG3 H 1 2.33 . . 1 . . . . . . . . 4189 1 241 . 1 1 38 38 ARG HD2 H 1 3.20 . . 1 . . . . . . . . 4189 1 242 . 1 1 38 38 ARG HD3 H 1 3.20 . . 1 . . . . . . . . 4189 1 243 . 1 1 38 38 ARG HH11 H 1 6.72 . . 1 . . . . . . . . 4189 1 244 . 1 1 38 38 ARG HH12 H 1 6.72 . . 1 . . . . . . . . 4189 1 245 . 1 1 39 39 LYS H H 1 8.16 . . 1 . . . . . . . . 4189 1 246 . 1 1 39 39 LYS HB2 H 1 1.61 . . 1 . . . . . . . . 4189 1 247 . 1 1 39 39 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 4189 1 248 . 1 1 39 39 LYS HG2 H 1 1.51 . . 1 . . . . . . . . 4189 1 249 . 1 1 39 39 LYS HG3 H 1 1.56 . . 1 . . . . . . . . 4189 1 250 . 1 1 39 39 LYS HD2 H 1 1.42 . . 1 . . . . . . . . 4189 1 251 . 1 1 39 39 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 4189 1 252 . 1 1 39 39 LYS HE2 H 1 2.89 . . 1 . . . . . . . . 4189 1 253 . 1 1 39 39 LYS HE3 H 1 2.89 . . 1 . . . . . . . . 4189 1 254 . 1 1 40 40 THR H H 1 7.39 . . 1 . . . . . . . . 4189 1 255 . 1 1 40 40 THR HA H 1 4.51 . . 1 . . . . . . . . 4189 1 256 . 1 1 40 40 THR HB H 1 4.46 . . 1 . . . . . . . . 4189 1 257 . 1 1 40 40 THR HG21 H 1 0.87 . . 1 . . . . . . . . 4189 1 258 . 1 1 40 40 THR HG22 H 1 0.87 . . 1 . . . . . . . . 4189 1 259 . 1 1 40 40 THR HG23 H 1 0.87 . . 1 . . . . . . . . 4189 1 260 . 1 1 41 41 GLY H H 1 8.61 . . 1 . . . . . . . . 4189 1 261 . 1 1 41 41 GLY HA2 H 1 3.28 . . 1 . . . . . . . . 4189 1 262 . 1 1 41 41 GLY HA3 H 1 1.50 . . 1 . . . . . . . . 4189 1 263 . 1 1 42 42 GLN H H 1 8.54 . . 1 . . . . . . . . 4189 1 264 . 1 1 42 42 GLN HA H 1 4.51 . . 1 . . . . . . . . 4189 1 265 . 1 1 42 42 GLN HB2 H 1 1.90 . . 1 . . . . . . . . 4189 1 266 . 1 1 42 42 GLN HB3 H 1 1.90 . . 1 . . . . . . . . 4189 1 267 . 1 1 43 43 ALA H H 1 8.64 . . 1 . . . . . . . . 4189 1 268 . 1 1 43 43 ALA HA H 1 4.67 . . 1 . . . . . . . . 4189 1 269 . 1 1 43 43 ALA HB1 H 1 1.59 . . 1 . . . . . . . . 4189 1 270 . 1 1 43 43 ALA HB2 H 1 1.59 . . 1 . . . . . . . . 4189 1 271 . 1 1 43 43 ALA HB3 H 1 1.59 . . 1 . . . . . . . . 4189 1 272 . 1 1 44 44 PRO HA H 1 4.55 . . 1 . . . . . . . . 4189 1 273 . 1 1 44 44 PRO HB2 H 1 2.04 . . 1 . . . . . . . . 4189 1 274 . 1 1 44 44 PRO HB3 H 1 2.40 . . 1 . . . . . . . . 4189 1 275 . 1 1 44 44 PRO HG3 H 1 2.26 . . 2 . . . . . . . . 4189 1 276 . 1 1 44 44 PRO HD2 H 1 3.87 . . 1 . . . . . . . . 4189 1 277 . 1 1 44 44 PRO HD3 H 1 4.17 . . 1 . . . . . . . . 4189 1 278 . 1 1 45 45 GLY H H 1 9.19 . . 1 . . . . . . . . 4189 1 279 . 1 1 45 45 GLY HA2 H 1 3.83 . . 1 . . . . . . . . 4189 1 280 . 1 1 45 45 GLY HA3 H 1 4.41 . . 1 . . . . . . . . 4189 1 281 . 1 1 46 46 PHE H H 1 7.18 . . 1 . . . . . . . . 4189 1 282 . 1 1 46 46 PHE HA H 1 4.19 . . 1 . . . . . . . . 4189 1 283 . 1 1 46 46 PHE HB2 H 1 1.12 . . 1 . . . . . . . . 4189 1 284 . 1 1 46 46 PHE HB3 H 1 2.35 . . 1 . . . . . . . . 4189 1 285 . 1 1 46 46 PHE HD1 H 1 5.01 . . 1 . . . . . . . . 4189 1 286 . 1 1 46 46 PHE HD2 H 1 6.40 . . 1 . . . . . . . . 4189 1 287 . 1 1 46 46 PHE HE1 H 1 7.48 . . 1 . . . . . . . . 4189 1 288 . 1 1 46 46 PHE HE2 H 1 6.90 . . 1 . . . . . . . . 4189 1 289 . 1 1 46 46 PHE HZ H 1 7.74 . . 1 . . . . . . . . 4189 1 290 . 1 1 47 47 THR H H 1 7.33 . . 1 . . . . . . . . 4189 1 291 . 1 1 47 47 THR HA H 1 4.28 . . 1 . . . . . . . . 4189 1 292 . 1 1 47 47 THR HB H 1 3.75 . . 1 . . . . . . . . 4189 1 293 . 1 1 47 47 THR HG1 H 1 9.49 . . 1 . . . . . . . . 4189 1 294 . 1 1 47 47 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4189 1 295 . 1 1 47 47 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4189 1 296 . 1 1 47 47 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4189 1 297 . 1 1 48 48 TYR H H 1 8.53 . . 1 . . . . . . . . 4189 1 298 . 1 1 48 48 TYR HA H 1 5.22 . . 1 . . . . . . . . 4189 1 299 . 1 1 48 48 TYR HB2 H 1 2.83 . . 1 . . . . . . . . 4189 1 300 . 1 1 48 48 TYR HB3 H 1 3.70 . . 1 . . . . . . . . 4189 1 301 . 1 1 48 48 TYR HD1 H 1 7.49 . . 1 . . . . . . . . 4189 1 302 . 1 1 48 48 TYR HD2 H 1 7.97 . . 1 . . . . . . . . 4189 1 303 . 1 1 48 48 TYR HE1 H 1 7.29 . . 1 . . . . . . . . 4189 1 304 . 1 1 48 48 TYR HE2 H 1 7.06 . . 1 . . . . . . . . 4189 1 305 . 1 1 48 48 TYR HH H 1 8.63 . . 1 . . . . . . . . 4189 1 306 . 1 1 49 49 THR H H 1 10.30 . . 1 . . . . . . . . 4189 1 307 . 1 1 49 49 THR HA H 1 4.48 . . 1 . . . . . . . . 4189 1 308 . 1 1 49 49 THR HB H 1 4.73 . . 1 . . . . . . . . 4189 1 309 . 1 1 49 49 THR HG1 H 1 8.69 . . 1 . . . . . . . . 4189 1 310 . 1 1 49 49 THR HG21 H 1 1.79 . . 1 . . . . . . . . 4189 1 311 . 1 1 49 49 THR HG22 H 1 1.79 . . 1 . . . . . . . . 4189 1 312 . 1 1 49 49 THR HG23 H 1 1.79 . . 1 . . . . . . . . 4189 1 313 . 1 1 50 50 ASP H H 1 8.85 . . 1 . . . . . . . . 4189 1 314 . 1 1 50 50 ASP HA H 1 4.40 . . 1 . . . . . . . . 4189 1 315 . 1 1 50 50 ASP HB2 H 1 2.60 . . 1 . . . . . . . . 4189 1 316 . 1 1 50 50 ASP HB3 H 1 2.60 . . 1 . . . . . . . . 4189 1 317 . 1 1 51 51 ALA H H 1 7.87 . . 1 . . . . . . . . 4189 1 318 . 1 1 51 51 ALA HA H 1 3.94 . . 1 . . . . . . . . 4189 1 319 . 1 1 51 51 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4189 1 320 . 1 1 51 51 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4189 1 321 . 1 1 51 51 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4189 1 322 . 1 1 52 52 ASN H H 1 8.46 . . 1 . . . . . . . . 4189 1 323 . 1 1 52 52 ASN HA H 1 4.23 . . 1 . . . . . . . . 4189 1 324 . 1 1 52 52 ASN HB2 H 1 2.96 . . 1 . . . . . . . . 4189 1 325 . 1 1 52 52 ASN HB3 H 1 3.13 . . 1 . . . . . . . . 4189 1 326 . 1 1 53 53 LYS H H 1 8.09 . . 1 . . . . . . . . 4189 1 327 . 1 1 53 53 LYS HA H 1 3.57 . . 1 . . . . . . . . 4189 1 328 . 1 1 53 53 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 4189 1 329 . 1 1 53 53 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 4189 1 330 . 1 1 53 53 LYS HG2 H 1 1.56 . . 1 . . . . . . . . 4189 1 331 . 1 1 53 53 LYS HG3 H 1 1.56 . . 1 . . . . . . . . 4189 1 332 . 1 1 54 54 ASN H H 1 8.75 . . 1 . . . . . . . . 4189 1 333 . 1 1 54 54 ASN HA H 1 4.51 . . 1 . . . . . . . . 4189 1 334 . 1 1 54 54 ASN HB2 H 1 2.77 . . 1 . . . . . . . . 4189 1 335 . 1 1 54 54 ASN HB3 H 1 2.82 . . 1 . . . . . . . . 4189 1 336 . 1 1 55 55 LYS H H 1 7.49 . . 1 . . . . . . . . 4189 1 337 . 1 1 55 55 LYS HA H 1 4.06 . . 1 . . . . . . . . 4189 1 338 . 1 1 55 55 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 4189 1 339 . 1 1 55 55 LYS HB3 H 1 2.08 . . 1 . . . . . . . . 4189 1 340 . 1 1 56 56 GLY H H 1 7.13 . . 1 . . . . . . . . 4189 1 341 . 1 1 56 56 GLY HA2 H 1 3.75 . . 1 . . . . . . . . 4189 1 342 . 1 1 56 56 GLY HA3 H 1 3.85 . . 1 . . . . . . . . 4189 1 343 . 1 1 57 57 ILE H H 1 6.39 . . 1 . . . . . . . . 4189 1 344 . 1 1 57 57 ILE HA H 1 4.40 . . 1 . . . . . . . . 4189 1 345 . 1 1 57 57 ILE HB H 1 1.88 . . 1 . . . . . . . . 4189 1 346 . 1 1 57 57 ILE HG12 H 1 0.44 . . 1 . . . . . . . . 4189 1 347 . 1 1 57 57 ILE HG13 H 1 0.94 . . 1 . . . . . . . . 4189 1 348 . 1 1 57 57 ILE HG21 H 1 0.75 . . 1 . . . . . . . . 4189 1 349 . 1 1 57 57 ILE HG22 H 1 0.75 . . 1 . . . . . . . . 4189 1 350 . 1 1 57 57 ILE HG23 H 1 0.75 . . 1 . . . . . . . . 4189 1 351 . 1 1 57 57 ILE HD11 H 1 -0.68 . . 1 . . . . . . . . 4189 1 352 . 1 1 57 57 ILE HD12 H 1 -0.68 . . 1 . . . . . . . . 4189 1 353 . 1 1 57 57 ILE HD13 H 1 -0.68 . . 1 . . . . . . . . 4189 1 354 . 1 1 58 58 THR H H 1 8.20 . . 1 . . . . . . . . 4189 1 355 . 1 1 58 58 THR HA H 1 4.22 . . 1 . . . . . . . . 4189 1 356 . 1 1 58 58 THR HB H 1 3.78 . . 1 . . . . . . . . 4189 1 357 . 1 1 58 58 THR HG1 H 1 11.01 . . 1 . . . . . . . . 4189 1 358 . 1 1 58 58 THR HG21 H 1 0.97 . . 1 . . . . . . . . 4189 1 359 . 1 1 58 58 THR HG22 H 1 0.97 . . 1 . . . . . . . . 4189 1 360 . 1 1 58 58 THR HG23 H 1 0.97 . . 1 . . . . . . . . 4189 1 361 . 1 1 59 59 TRP H H 1 9.02 . . 1 . . . . . . . . 4189 1 362 . 1 1 59 59 TRP HB2 H 1 2.48 . . 1 . . . . . . . . 4189 1 363 . 1 1 59 59 TRP HB3 H 1 3.80 . . 1 . . . . . . . . 4189 1 364 . 1 1 59 59 TRP HD1 H 1 7.00 . . 1 . . . . . . . . 4189 1 365 . 1 1 59 59 TRP HE1 H 1 10.07 . . 1 . . . . . . . . 4189 1 366 . 1 1 59 59 TRP HE3 H 1 7.60 . . 1 . . . . . . . . 4189 1 367 . 1 1 59 59 TRP HZ2 H 1 7.03 . . 1 . . . . . . . . 4189 1 368 . 1 1 59 59 TRP HZ3 H 1 6.69 . . 1 . . . . . . . . 4189 1 369 . 1 1 59 59 TRP HH2 H 1 5.72 . . 1 . . . . . . . . 4189 1 370 . 1 1 60 60 LYS H H 1 8.20 . . 1 . . . . . . . . 4189 1 371 . 1 1 60 60 LYS HA H 1 4.39 . . 1 . . . . . . . . 4189 1 372 . 1 1 60 60 LYS HB2 H 1 2.11 . . 1 . . . . . . . . 4189 1 373 . 1 1 60 60 LYS HB3 H 1 2.47 . . 1 . . . . . . . . 4189 1 374 . 1 1 60 60 LYS HG2 H 1 1.51 . . 1 . . . . . . . . 4189 1 375 . 1 1 60 60 LYS HG3 H 1 1.68 . . 1 . . . . . . . . 4189 1 376 . 1 1 60 60 LYS HD2 H 1 1.75 . . 1 . . . . . . . . 4189 1 377 . 1 1 60 60 LYS HD3 H 1 1.86 . . 1 . . . . . . . . 4189 1 378 . 1 1 60 60 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4189 1 379 . 1 1 60 60 LYS HE3 H 1 3.07 . . 1 . . . . . . . . 4189 1 380 . 1 1 61 61 GLU H H 1 10.85 . . 1 . . . . . . . . 4189 1 381 . 1 1 61 61 GLU HA H 1 3.93 . . 1 . . . . . . . . 4189 1 382 . 1 1 61 61 GLU HB2 H 1 2.68 . . 1 . . . . . . . . 4189 1 383 . 1 1 61 61 GLU HB3 H 1 2.68 . . 1 . . . . . . . . 4189 1 384 . 1 1 62 62 GLU H H 1 9.67 . . 1 . . . . . . . . 4189 1 385 . 1 1 62 62 GLU HA H 1 4.09 . . 1 . . . . . . . . 4189 1 386 . 1 1 62 62 GLU HB2 H 1 2.12 . . 1 . . . . . . . . 4189 1 387 . 1 1 62 62 GLU HB3 H 1 2.12 . . 1 . . . . . . . . 4189 1 388 . 1 1 62 62 GLU HG2 H 1 2.43 . . 1 . . . . . . . . 4189 1 389 . 1 1 62 62 GLU HG3 H 1 2.43 . . 1 . . . . . . . . 4189 1 390 . 1 1 63 63 THR H H 1 7.22 . . 1 . . . . . . . . 4189 1 391 . 1 1 63 63 THR HA H 1 4.34 . . 1 . . . . . . . . 4189 1 392 . 1 1 63 63 THR HB H 1 4.53 . . 1 . . . . . . . . 4189 1 393 . 1 1 63 63 THR HG21 H 1 1.38 . . 1 . . . . . . . . 4189 1 394 . 1 1 63 63 THR HG22 H 1 1.38 . . 1 . . . . . . . . 4189 1 395 . 1 1 63 63 THR HG23 H 1 1.38 . . 1 . . . . . . . . 4189 1 396 . 1 1 64 64 LEU H H 1 8.89 . . 1 . . . . . . . . 4189 1 397 . 1 1 64 64 LEU HA H 1 4.34 . . 1 . . . . . . . . 4189 1 398 . 1 1 64 64 LEU HB2 H 1 2.06 . . 1 . . . . . . . . 4189 1 399 . 1 1 64 64 LEU HB3 H 1 2.06 . . 1 . . . . . . . . 4189 1 400 . 1 1 64 64 LEU HG H 1 1.91 . . 1 . . . . . . . . 4189 1 401 . 1 1 64 64 LEU HD11 H 1 0.44 . . 1 . . . . . . . . 4189 1 402 . 1 1 64 64 LEU HD12 H 1 0.44 . . 1 . . . . . . . . 4189 1 403 . 1 1 64 64 LEU HD13 H 1 0.44 . . 1 . . . . . . . . 4189 1 404 . 1 1 64 64 LEU HD21 H 1 0.72 . . 1 . . . . . . . . 4189 1 405 . 1 1 64 64 LEU HD22 H 1 0.72 . . 1 . . . . . . . . 4189 1 406 . 1 1 64 64 LEU HD23 H 1 0.72 . . 1 . . . . . . . . 4189 1 407 . 1 1 65 65 MET H H 1 8.56 . . 1 . . . . . . . . 4189 1 408 . 1 1 65 65 MET HA H 1 3.99 . . 1 . . . . . . . . 4189 1 409 . 1 1 65 65 MET HB2 H 1 2.07 . . 1 . . . . . . . . 4189 1 410 . 1 1 65 65 MET HB3 H 1 2.37 . . 1 . . . . . . . . 4189 1 411 . 1 1 65 65 MET HG2 H 1 2.63 . . 1 . . . . . . . . 4189 1 412 . 1 1 65 65 MET HG3 H 1 2.81 . . 1 . . . . . . . . 4189 1 413 . 1 1 65 65 MET HE1 H 1 2.12 . . 1 . . . . . . . . 4189 1 414 . 1 1 65 65 MET HE2 H 1 2.12 . . 1 . . . . . . . . 4189 1 415 . 1 1 65 65 MET HE3 H 1 2.12 . . 1 . . . . . . . . 4189 1 416 . 1 1 66 66 GLU H H 1 6.73 . . 1 . . . . . . . . 4189 1 417 . 1 1 66 66 GLU HA H 1 4.07 . . 1 . . . . . . . . 4189 1 418 . 1 1 66 66 GLU HB2 H 1 1.55 . . 1 . . . . . . . . 4189 1 419 . 1 1 66 66 GLU HB3 H 1 1.79 . . 1 . . . . . . . . 4189 1 420 . 1 1 66 66 GLU HG2 H 1 1.92 . . 1 . . . . . . . . 4189 1 421 . 1 1 66 66 GLU HG3 H 1 2.29 . . 1 . . . . . . . . 4189 1 422 . 1 1 67 67 TYR H H 1 8.27 . . 1 . . . . . . . . 4189 1 423 . 1 1 67 67 TYR HA H 1 3.64 . . 1 . . . . . . . . 4189 1 424 . 1 1 67 67 TYR HB2 H 1 2.71 . . 1 . . . . . . . . 4189 1 425 . 1 1 67 67 TYR HB3 H 1 3.36 . . 1 . . . . . . . . 4189 1 426 . 1 1 67 67 TYR HD1 H 1 0.73 . . 1 . . . . . . . . 4189 1 427 . 1 1 67 67 TYR HD2 H 1 0.94 . . 1 . . . . . . . . 4189 1 428 . 1 1 67 67 TYR HE1 H 1 0.10 . . 1 . . . . . . . . 4189 1 429 . 1 1 67 67 TYR HE2 H 1 0.43 . . 1 . . . . . . . . 4189 1 430 . 1 1 67 67 TYR HH H 1 3.07 . . 1 . . . . . . . . 4189 1 431 . 1 1 68 68 LEU H H 1 8.34 . . 1 . . . . . . . . 4189 1 432 . 1 1 68 68 LEU HA H 1 3.11 . . 1 . . . . . . . . 4189 1 433 . 1 1 68 68 LEU HB2 H 1 1.72 . . 1 . . . . . . . . 4189 1 434 . 1 1 68 68 LEU HB3 H 1 1.72 . . 1 . . . . . . . . 4189 1 435 . 1 1 68 68 LEU HG H 1 1.93 . . 1 . . . . . . . . 4189 1 436 . 1 1 68 68 LEU HD11 H 1 0.34 . . 1 . . . . . . . . 4189 1 437 . 1 1 68 68 LEU HD12 H 1 0.34 . . 1 . . . . . . . . 4189 1 438 . 1 1 68 68 LEU HD13 H 1 0.34 . . 1 . . . . . . . . 4189 1 439 . 1 1 68 68 LEU HD21 H 1 1.08 . . 1 . . . . . . . . 4189 1 440 . 1 1 68 68 LEU HD22 H 1 1.08 . . 1 . . . . . . . . 4189 1 441 . 1 1 68 68 LEU HD23 H 1 1.08 . . 1 . . . . . . . . 4189 1 442 . 1 1 69 69 GLU H H 1 6.90 . . 1 . . . . . . . . 4189 1 443 . 1 1 69 69 GLU HA H 1 3.98 . . 1 . . . . . . . . 4189 1 444 . 1 1 69 69 GLU HB2 H 1 1.75 . . 1 . . . . . . . . 4189 1 445 . 1 1 69 69 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 4189 1 446 . 1 1 69 69 GLU HG2 H 1 2.11 . . 1 . . . . . . . . 4189 1 447 . 1 1 69 69 GLU HG3 H 1 2.21 . . 1 . . . . . . . . 4189 1 448 . 1 1 70 70 ASN H H 1 6.22 . . 1 . . . . . . . . 4189 1 449 . 1 1 70 70 ASN HA H 1 4.26 . . 1 . . . . . . . . 4189 1 450 . 1 1 70 70 ASN HB2 H 1 2.77 . . 1 . . . . . . . . 4189 1 451 . 1 1 70 70 ASN HB3 H 1 2.81 . . 1 . . . . . . . . 4189 1 452 . 1 1 71 71 PRO HA H 1 3.93 . . 1 . . . . . . . . 4189 1 453 . 1 1 71 71 PRO HB2 H 1 2.77 . . 1 . . . . . . . . 4189 1 454 . 1 1 71 71 PRO HB3 H 1 2.81 . . 1 . . . . . . . . 4189 1 455 . 1 1 72 72 LYS H H 1 7.75 . . 1 . . . . . . . . 4189 1 456 . 1 1 72 72 LYS HA H 1 3.80 . . 1 . . . . . . . . 4189 1 457 . 1 1 72 72 LYS HB2 H 1 1.52 . . 1 . . . . . . . . 4189 1 458 . 1 1 72 72 LYS HB3 H 1 1.70 . . 1 . . . . . . . . 4189 1 459 . 1 1 72 72 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 4189 1 460 . 1 1 72 72 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 4189 1 461 . 1 1 72 72 LYS HE2 H 1 2.84 . . 1 . . . . . . . . 4189 1 462 . 1 1 72 72 LYS HE3 H 1 2.84 . . 1 . . . . . . . . 4189 1 463 . 1 1 73 73 LYS H H 1 7.00 . . 1 . . . . . . . . 4189 1 464 . 1 1 73 73 LYS HA H 1 3.94 . . 1 . . . . . . . . 4189 1 465 . 1 1 73 73 LYS HB2 H 1 1.58 . . 1 . . . . . . . . 4189 1 466 . 1 1 73 73 LYS HB3 H 1 1.62 . . 1 . . . . . . . . 4189 1 467 . 1 1 74 74 TYR H H 1 7.31 . . 1 . . . . . . . . 4189 1 468 . 1 1 74 74 TYR HA H 1 4.41 . . 1 . . . . . . . . 4189 1 469 . 1 1 74 74 TYR HB2 H 1 3.13 . . 1 . . . . . . . . 4189 1 470 . 1 1 74 74 TYR HB3 H 1 3.26 . . 1 . . . . . . . . 4189 1 471 . 1 1 74 74 TYR HD1 H 1 7.24 . . 1 . . . . . . . . 4189 1 472 . 1 1 74 74 TYR HD2 H 1 7.24 . . 1 . . . . . . . . 4189 1 473 . 1 1 74 74 TYR HE1 H 1 6.58 . . 1 . . . . . . . . 4189 1 474 . 1 1 74 74 TYR HE2 H 1 6.58 . . 1 . . . . . . . . 4189 1 475 . 1 1 75 75 ILE H H 1 8.33 . . 1 . . . . . . . . 4189 1 476 . 1 1 75 75 ILE HA H 1 4.10 . . 1 . . . . . . . . 4189 1 477 . 1 1 75 75 ILE HB H 1 1.88 . . 1 . . . . . . . . 4189 1 478 . 1 1 75 75 ILE HG12 H 1 1.50 . . 1 . . . . . . . . 4189 1 479 . 1 1 75 75 ILE HG13 H 1 1.79 . . 1 . . . . . . . . 4189 1 480 . 1 1 75 75 ILE HG21 H 1 0.61 . . 1 . . . . . . . . 4189 1 481 . 1 1 75 75 ILE HG22 H 1 0.61 . . 1 . . . . . . . . 4189 1 482 . 1 1 75 75 ILE HG23 H 1 0.61 . . 1 . . . . . . . . 4189 1 483 . 1 1 75 75 ILE HD11 H 1 0.96 . . 1 . . . . . . . . 4189 1 484 . 1 1 75 75 ILE HD12 H 1 0.96 . . 1 . . . . . . . . 4189 1 485 . 1 1 75 75 ILE HD13 H 1 0.96 . . 1 . . . . . . . . 4189 1 486 . 1 1 76 76 PRO HA H 1 4.51 . . 1 . . . . . . . . 4189 1 487 . 1 1 76 76 PRO HB2 H 1 2.20 . . 1 . . . . . . . . 4189 1 488 . 1 1 76 76 PRO HB3 H 1 1.73 . . 1 . . . . . . . . 4189 1 489 . 1 1 76 76 PRO HG2 H 1 1.95 . . 1 . . . . . . . . 4189 1 490 . 1 1 76 76 PRO HG3 H 1 1.95 . . 1 . . . . . . . . 4189 1 491 . 1 1 76 76 PRO HD2 H 1 3.17 . . 1 . . . . . . . . 4189 1 492 . 1 1 76 76 PRO HD3 H 1 3.36 . . 1 . . . . . . . . 4189 1 493 . 1 1 77 77 GLY H H 1 8.75 . . 1 . . . . . . . . 4189 1 494 . 1 1 77 77 GLY HA2 H 1 3.61 . . 1 . . . . . . . . 4189 1 495 . 1 1 77 77 GLY HA3 H 1 4.21 . . 1 . . . . . . . . 4189 1 496 . 1 1 78 78 THR H H 1 8.16 . . 1 . . . . . . . . 4189 1 497 . 1 1 78 78 THR HA H 1 4.51 . . 1 . . . . . . . . 4189 1 498 . 1 1 78 78 THR HB H 1 4.28 . . 1 . . . . . . . . 4189 1 499 . 1 1 78 78 THR HG1 H 1 8.38 . . 1 . . . . . . . . 4189 1 500 . 1 1 78 78 THR HG21 H 1 0.80 . . 1 . . . . . . . . 4189 1 501 . 1 1 78 78 THR HG22 H 1 0.80 . . 1 . . . . . . . . 4189 1 502 . 1 1 78 78 THR HG23 H 1 0.80 . . 1 . . . . . . . . 4189 1 503 . 1 1 79 79 LYS H H 1 7.96 . . 1 . . . . . . . . 4189 1 504 . 1 1 79 79 LYS HA H 1 4.63 . . 1 . . . . . . . . 4189 1 505 . 1 1 79 79 LYS HB2 H 1 1.96 . . 1 . . . . . . . . 4189 1 506 . 1 1 79 79 LYS HB3 H 1 2.31 . . 1 . . . . . . . . 4189 1 507 . 1 1 79 79 LYS HG2 H 1 1.79 . . 1 . . . . . . . . 4189 1 508 . 1 1 79 79 LYS HG3 H 1 2.08 . . 1 . . . . . . . . 4189 1 509 . 1 1 79 79 LYS HD2 H 1 1.90 . . 1 . . . . . . . . 4189 1 510 . 1 1 79 79 LYS HD3 H 1 1.70 . . 1 . . . . . . . . 4189 1 511 . 1 1 79 79 LYS HE2 H 1 3.46 . . 1 . . . . . . . . 4189 1 512 . 1 1 79 79 LYS HE3 H 1 3.46 . . 1 . . . . . . . . 4189 1 513 . 1 1 80 80 MET H H 1 7.13 . . 1 . . . . . . . . 4189 1 514 . 1 1 80 80 MET HA H 1 3.10 . . 1 . . . . . . . . 4189 1 515 . 1 1 80 80 MET HB2 H 1 -0.22 . . 1 . . . . . . . . 4189 1 516 . 1 1 80 80 MET HB3 H 1 -2.64 . . 1 . . . . . . . . 4189 1 517 . 1 1 80 80 MET HG2 H 1 -1.89 . . 1 . . . . . . . . 4189 1 518 . 1 1 80 80 MET HG3 H 1 -3.77 . . 1 . . . . . . . . 4189 1 519 . 1 1 80 80 MET HE1 H 1 -3.30 . . 1 . . . . . . . . 4189 1 520 . 1 1 80 80 MET HE2 H 1 -3.30 . . 1 . . . . . . . . 4189 1 521 . 1 1 80 80 MET HE3 H 1 -3.30 . . 1 . . . . . . . . 4189 1 522 . 1 1 81 81 ILE H H 1 8.01 . . 1 . . . . . . . . 4189 1 523 . 1 1 81 81 ILE HA H 1 3.59 . . 1 . . . . . . . . 4189 1 524 . 1 1 81 81 ILE HB H 1 2.10 . . 1 . . . . . . . . 4189 1 525 . 1 1 81 81 ILE HG12 H 1 1.30 . . 1 . . . . . . . . 4189 1 526 . 1 1 81 81 ILE HG13 H 1 1.44 . . 1 . . . . . . . . 4189 1 527 . 1 1 81 81 ILE HG21 H 1 0.78 . . 1 . . . . . . . . 4189 1 528 . 1 1 81 81 ILE HG22 H 1 0.78 . . 1 . . . . . . . . 4189 1 529 . 1 1 81 81 ILE HG23 H 1 0.78 . . 1 . . . . . . . . 4189 1 530 . 1 1 81 81 ILE HD11 H 1 0.68 . . 1 . . . . . . . . 4189 1 531 . 1 1 81 81 ILE HD12 H 1 0.68 . . 1 . . . . . . . . 4189 1 532 . 1 1 81 81 ILE HD13 H 1 0.68 . . 1 . . . . . . . . 4189 1 533 . 1 1 82 82 PHE H H 1 6.55 . . 1 . . . . . . . . 4189 1 534 . 1 1 82 82 PHE HA H 1 4.28 . . 1 . . . . . . . . 4189 1 535 . 1 1 82 82 PHE HB2 H 1 0.55 . . 1 . . . . . . . . 4189 1 536 . 1 1 82 82 PHE HB3 H 1 2.17 . . 1 . . . . . . . . 4189 1 537 . 1 1 82 82 PHE HD1 H 1 6.70 . . 1 . . . . . . . . 4189 1 538 . 1 1 82 82 PHE HD2 H 1 6.70 . . 1 . . . . . . . . 4189 1 539 . 1 1 82 82 PHE HE1 H 1 7.39 . . 1 . . . . . . . . 4189 1 540 . 1 1 82 82 PHE HE2 H 1 7.39 . . 1 . . . . . . . . 4189 1 541 . 1 1 82 82 PHE HZ H 1 7.23 . . 1 . . . . . . . . 4189 1 542 . 1 1 83 83 ALA H H 1 8.28 . . 1 . . . . . . . . 4189 1 543 . 1 1 83 83 ALA HA H 1 3.63 . . 1 . . . . . . . . 4189 1 544 . 1 1 83 83 ALA HB1 H 1 1.09 . . 1 . . . . . . . . 4189 1 545 . 1 1 83 83 ALA HB2 H 1 1.09 . . 1 . . . . . . . . 4189 1 546 . 1 1 83 83 ALA HB3 H 1 1.09 . . 1 . . . . . . . . 4189 1 547 . 1 1 84 84 GLY HA2 H 1 2.99 . . 1 . . . . . . . . 4189 1 548 . 1 1 84 84 GLY HA3 H 1 4.27 . . 1 . . . . . . . . 4189 1 549 . 1 1 85 85 ILE H H 1 8.47 . . 1 . . . . . . . . 4189 1 550 . 1 1 85 85 ILE HA H 1 4.29 . . 1 . . . . . . . . 4189 1 551 . 1 1 85 85 ILE HB H 1 1.48 . . 1 . . . . . . . . 4189 1 552 . 1 1 85 85 ILE HG12 H 1 1.29 . . 1 . . . . . . . . 4189 1 553 . 1 1 85 85 ILE HG13 H 1 1.73 . . 1 . . . . . . . . 4189 1 554 . 1 1 85 85 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 4189 1 555 . 1 1 85 85 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 4189 1 556 . 1 1 85 85 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 4189 1 557 . 1 1 85 85 ILE HD11 H 1 1.01 . . 1 . . . . . . . . 4189 1 558 . 1 1 85 85 ILE HD12 H 1 1.01 . . 1 . . . . . . . . 4189 1 559 . 1 1 85 85 ILE HD13 H 1 1.01 . . 1 . . . . . . . . 4189 1 560 . 1 1 86 86 LYS H H 1 8.72 . . 1 . . . . . . . . 4189 1 561 . 1 1 86 86 LYS HA H 1 4.08 . . 1 . . . . . . . . 4189 1 562 . 1 1 86 86 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 4189 1 563 . 1 1 86 86 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4189 1 564 . 1 1 86 86 LYS HG2 H 1 1.48 . . 1 . . . . . . . . 4189 1 565 . 1 1 86 86 LYS HG3 H 1 1.62 . . 1 . . . . . . . . 4189 1 566 . 1 1 87 87 LYS H H 1 8.41 . . 1 . . . . . . . . 4189 1 567 . 1 1 87 87 LYS HA H 1 4.30 . . 1 . . . . . . . . 4189 1 568 . 1 1 87 87 LYS HB2 H 1 1.62 . . 1 . . . . . . . . 4189 1 569 . 1 1 87 87 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 4189 1 570 . 1 1 87 87 LYS HG2 H 1 1.50 . . 1 . . . . . . . . 4189 1 571 . 1 1 87 87 LYS HG3 H 1 1.87 . . 1 . . . . . . . . 4189 1 572 . 1 1 87 87 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 4189 1 573 . 1 1 87 87 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 4189 1 574 . 1 1 88 88 LYS H H 1 9.13 . . 1 . . . . . . . . 4189 1 575 . 1 1 88 88 LYS HA H 1 3.40 . . 1 . . . . . . . . 4189 1 576 . 1 1 88 88 LYS HB2 H 1 1.90 . . 1 . . . . . . . . 4189 1 577 . 1 1 88 88 LYS HB3 H 1 1.90 . . 1 . . . . . . . . 4189 1 578 . 1 1 88 88 LYS HG2 H 1 1.34 . . 1 . . . . . . . . 4189 1 579 . 1 1 88 88 LYS HG3 H 1 1.34 . . 1 . . . . . . . . 4189 1 580 . 1 1 89 89 THR H H 1 8.37 . . 1 . . . . . . . . 4189 1 581 . 1 1 89 89 THR HA H 1 4.12 . . 1 . . . . . . . . 4189 1 582 . 1 1 89 89 THR HB H 1 4.20 . . 1 . . . . . . . . 4189 1 583 . 1 1 89 89 THR HG21 H 1 1.34 . . 1 . . . . . . . . 4189 1 584 . 1 1 89 89 THR HG22 H 1 1.34 . . 1 . . . . . . . . 4189 1 585 . 1 1 89 89 THR HG23 H 1 1.34 . . 1 . . . . . . . . 4189 1 586 . 1 1 90 90 GLU H H 1 6.34 . . 1 . . . . . . . . 4189 1 587 . 1 1 90 90 GLU HA H 1 4.31 . . 1 . . . . . . . . 4189 1 588 . 1 1 90 90 GLU HB2 H 1 2.01 . . 1 . . . . . . . . 4189 1 589 . 1 1 90 90 GLU HB3 H 1 2.09 . . 1 . . . . . . . . 4189 1 590 . 1 1 90 90 GLU HG2 H 1 2.32 . . 1 . . . . . . . . 4189 1 591 . 1 1 90 90 GLU HG3 H 1 2.43 . . 1 . . . . . . . . 4189 1 592 . 1 1 91 91 ARG H H 1 7.50 . . 1 . . . . . . . . 4189 1 593 . 1 1 91 91 ARG HA H 1 3.89 . . 1 . . . . . . . . 4189 1 594 . 1 1 91 91 ARG HB2 H 1 2.18 . . 1 . . . . . . . . 4189 1 595 . 1 1 91 91 ARG HB3 H 1 2.18 . . 1 . . . . . . . . 4189 1 596 . 1 1 91 91 ARG HD2 H 1 3.35 . . 1 . . . . . . . . 4189 1 597 . 1 1 91 91 ARG HD3 H 1 3.35 . . 1 . . . . . . . . 4189 1 598 . 1 1 92 92 GLU H H 1 8.61 . . 1 . . . . . . . . 4189 1 599 . 1 1 92 92 GLU HA H 1 3.89 . . 1 . . . . . . . . 4189 1 600 . 1 1 92 92 GLU HB2 H 1 2.48 . . 1 . . . . . . . . 4189 1 601 . 1 1 92 92 GLU HB3 H 1 2.48 . . 1 . . . . . . . . 4189 1 602 . 1 1 92 92 GLU HG2 H 1 2.20 . . 1 . . . . . . . . 4189 1 603 . 1 1 92 92 GLU HG3 H 1 2.33 . . 1 . . . . . . . . 4189 1 604 . 1 1 93 93 ASP H H 1 8.54 . . 1 . . . . . . . . 4189 1 605 . 1 1 93 93 ASP HA H 1 4.28 . . 1 . . . . . . . . 4189 1 606 . 1 1 93 93 ASP HB2 H 1 2.68 . . 1 . . . . . . . . 4189 1 607 . 1 1 93 93 ASP HB3 H 1 2.75 . . 1 . . . . . . . . 4189 1 608 . 1 1 94 94 LEU H H 1 8.41 . . 1 . . . . . . . . 4189 1 609 . 1 1 94 94 LEU HA H 1 4.31 . . 1 . . . . . . . . 4189 1 610 . 1 1 94 94 LEU HB2 H 1 2.32 . . 1 . . . . . . . . 4189 1 611 . 1 1 94 94 LEU HB3 H 1 2.32 . . 1 . . . . . . . . 4189 1 612 . 1 1 94 94 LEU HG H 1 1.86 . . 1 . . . . . . . . 4189 1 613 . 1 1 94 94 LEU HD11 H 1 1.49 . . 1 . . . . . . . . 4189 1 614 . 1 1 94 94 LEU HD12 H 1 1.49 . . 1 . . . . . . . . 4189 1 615 . 1 1 94 94 LEU HD13 H 1 1.49 . . 1 . . . . . . . . 4189 1 616 . 1 1 94 94 LEU HD21 H 1 1.56 . . 1 . . . . . . . . 4189 1 617 . 1 1 94 94 LEU HD22 H 1 1.56 . . 1 . . . . . . . . 4189 1 618 . 1 1 94 94 LEU HD23 H 1 1.56 . . 1 . . . . . . . . 4189 1 619 . 1 1 95 95 ILE H H 1 9.02 . . 1 . . . . . . . . 4189 1 620 . 1 1 95 95 ILE HA H 1 3.73 . . 1 . . . . . . . . 4189 1 621 . 1 1 95 95 ILE HB H 1 2.09 . . 1 . . . . . . . . 4189 1 622 . 1 1 95 95 ILE HG12 H 1 1.99 . . 1 . . . . . . . . 4189 1 623 . 1 1 95 95 ILE HG13 H 1 1.99 . . 1 . . . . . . . . 4189 1 624 . 1 1 95 95 ILE HG21 H 1 1.22 . . 1 . . . . . . . . 4189 1 625 . 1 1 95 95 ILE HG22 H 1 1.22 . . 1 . . . . . . . . 4189 1 626 . 1 1 95 95 ILE HG23 H 1 1.22 . . 1 . . . . . . . . 4189 1 627 . 1 1 95 95 ILE HD11 H 1 0.97 . . 1 . . . . . . . . 4189 1 628 . 1 1 95 95 ILE HD12 H 1 0.97 . . 1 . . . . . . . . 4189 1 629 . 1 1 95 95 ILE HD13 H 1 0.97 . . 1 . . . . . . . . 4189 1 630 . 1 1 96 96 ALA H H 1 8.15 . . 1 . . . . . . . . 4189 1 631 . 1 1 96 96 ALA HA H 1 4.14 . . 1 . . . . . . . . 4189 1 632 . 1 1 96 96 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4189 1 633 . 1 1 96 96 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4189 1 634 . 1 1 96 96 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4189 1 635 . 1 1 97 97 TYR H H 1 8.20 . . 1 . . . . . . . . 4189 1 636 . 1 1 97 97 TYR HA H 1 4.24 . . 1 . . . . . . . . 4189 1 637 . 1 1 97 97 TYR HB2 H 1 3.68 . . 1 . . . . . . . . 4189 1 638 . 1 1 97 97 TYR HB3 H 1 3.15 . . 1 . . . . . . . . 4189 1 639 . 1 1 97 97 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 4189 1 640 . 1 1 97 97 TYR HD2 H 1 6.71 . . 1 . . . . . . . . 4189 1 641 . 1 1 97 97 TYR HE1 H 1 5.52 . . 1 . . . . . . . . 4189 1 642 . 1 1 97 97 TYR HE2 H 1 6.59 . . 1 . . . . . . . . 4189 1 643 . 1 1 98 98 LEU H H 1 9.12 . . 1 . . . . . . . . 4189 1 644 . 1 1 98 98 LEU HA H 1 3.43 . . 1 . . . . . . . . 4189 1 645 . 1 1 98 98 LEU HB2 H 1 2.33 . . 1 . . . . . . . . 4189 1 646 . 1 1 98 98 LEU HB3 H 1 2.32 . . 1 . . . . . . . . 4189 1 647 . 1 1 98 98 LEU HG H 1 2.21 . . 1 . . . . . . . . 4189 1 648 . 1 1 98 98 LEU HD11 H 1 1.12 . . 1 . . . . . . . . 4189 1 649 . 1 1 98 98 LEU HD12 H 1 1.12 . . 1 . . . . . . . . 4189 1 650 . 1 1 98 98 LEU HD13 H 1 1.12 . . 1 . . . . . . . . 4189 1 651 . 1 1 98 98 LEU HD21 H 1 0.71 . . 1 . . . . . . . . 4189 1 652 . 1 1 98 98 LEU HD22 H 1 0.71 . . 1 . . . . . . . . 4189 1 653 . 1 1 98 98 LEU HD23 H 1 0.71 . . 1 . . . . . . . . 4189 1 654 . 1 1 99 99 LYS H H 1 9.04 . . 1 . . . . . . . . 4189 1 655 . 1 1 99 99 LYS HA H 1 2.61 . . 1 . . . . . . . . 4189 1 656 . 1 1 99 99 LYS HB2 H 1 1.30 . . 1 . . . . . . . . 4189 1 657 . 1 1 99 99 LYS HB3 H 1 1.60 . . 1 . . . . . . . . 4189 1 658 . 1 1 99 99 LYS HG2 H 1 0.26 . . 1 . . . . . . . . 4189 1 659 . 1 1 99 99 LYS HG3 H 1 0.80 . . 1 . . . . . . . . 4189 1 660 . 1 1 100 100 LYS H H 1 6.87 . . 1 . . . . . . . . 4189 1 661 . 1 1 100 100 LYS HA H 1 4.06 . . 1 . . . . . . . . 4189 1 662 . 1 1 100 100 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 4189 1 663 . 1 1 100 100 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 4189 1 664 . 1 1 100 100 LYS HG2 H 1 1.22 . . 1 . . . . . . . . 4189 1 665 . 1 1 100 100 LYS HG3 H 1 1.60 . . 1 . . . . . . . . 4189 1 666 . 1 1 100 100 LYS HD2 H 1 1.41 . . 1 . . . . . . . . 4189 1 667 . 1 1 100 100 LYS HD3 H 1 1.41 . . 1 . . . . . . . . 4189 1 668 . 1 1 100 100 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4189 1 669 . 1 1 100 100 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4189 1 670 . 1 1 101 101 ALA H H 1 8.68 . . 1 . . . . . . . . 4189 1 671 . 1 1 101 101 ALA HA H 1 3.89 . . 1 . . . . . . . . 4189 1 672 . 1 1 101 101 ALA HB1 H 1 0.56 . . 1 . . . . . . . . 4189 1 673 . 1 1 101 101 ALA HB2 H 1 0.56 . . 1 . . . . . . . . 4189 1 674 . 1 1 101 101 ALA HB3 H 1 0.56 . . 1 . . . . . . . . 4189 1 675 . 1 1 102 102 THR H H 1 7.99 . . 1 . . . . . . . . 4189 1 676 . 1 1 102 102 THR HA H 1 4.22 . . 1 . . . . . . . . 4189 1 677 . 1 1 102 102 THR HB H 1 4.64 . . 1 . . . . . . . . 4189 1 678 . 1 1 102 102 THR HG21 H 1 0.95 . . 1 . . . . . . . . 4189 1 679 . 1 1 102 102 THR HG22 H 1 0.95 . . 1 . . . . . . . . 4189 1 680 . 1 1 102 102 THR HG23 H 1 0.95 . . 1 . . . . . . . . 4189 1 681 . 1 1 103 103 ASN H H 1 7.08 . . 1 . . . . . . . . 4189 1 682 . 1 1 103 103 ASN HA H 1 4.87 . . 1 . . . . . . . . 4189 1 683 . 1 1 103 103 ASN HB2 H 1 2.54 . . 1 . . . . . . . . 4189 1 684 . 1 1 103 103 ASN HB3 H 1 2.82 . . 1 . . . . . . . . 4189 1 685 . 1 1 103 103 ASN HD21 H 1 6.53 . . 1 . . . . . . . . 4189 1 686 . 1 1 103 103 ASN HD22 H 1 7.93 . . 1 . . . . . . . . 4189 1 687 . 1 1 104 104 GLU H H 1 7.32 . . 1 . . . . . . . . 4189 1 688 . 1 1 104 104 GLU HA H 1 4.22 . . 1 . . . . . . . . 4189 1 689 . 1 1 104 104 GLU HB2 H 1 1.95 . . 1 . . . . . . . . 4189 1 690 . 1 1 104 104 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 4189 1 691 . 1 1 104 104 GLU HG2 H 1 2.29 . . 1 . . . . . . . . 4189 1 692 . 1 1 104 104 GLU HG3 H 1 2.29 . . 1 . . . . . . . . 4189 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4189 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4189 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 . 2 2 1 1 HEC QM1 H 1 3.50 . . 1 . . . . . . . . 4189 2 2 . 2 2 1 1 HEC HT2A H 1 5.20 . . 1 . . . . . . . . 4189 2 3 . 2 2 1 1 HEC QT2 H 1 1.44 . . 1 . . . . . . . . 4189 2 4 . 2 2 1 1 HEC QM3 H 1 3.84 . . 1 . . . . . . . . 4189 2 5 . 2 2 1 1 HEC HT4A H 1 6.36 . . 1 . . . . . . . . 4189 2 6 . 2 2 1 1 HEC QT4 H 1 2.58 . . 1 . . . . . . . . 4189 2 7 . 2 2 1 1 HEC QM5 H 1 3.59 . . 1 . . . . . . . . 4189 2 8 . 2 2 1 1 HEC HP61 H 1 3.46 . . 1 . . . . . . . . 4189 2 9 . 2 2 1 1 HEC HP62 H 1 4.17 . . 1 . . . . . . . . 4189 2 10 . 2 2 1 1 HEC HP64 H 1 3.93 . . 1 . . . . . . . . 4189 2 11 . 2 2 1 1 HEC HP72 H 1 3.63 . . 1 . . . . . . . . 4189 2 12 . 2 2 1 1 HEC HP71 H 1 4.14 . . 1 . . . . . . . . 4189 2 13 . 2 2 1 1 HEC QM8 H 1 2.16 . . 1 . . . . . . . . 4189 2 14 . 2 2 1 1 HEC HAM H 1 9.29 . . 1 . . . . . . . . 4189 2 15 . 2 2 1 1 HEC HBM H 1 9.62 . . 1 . . . . . . . . 4189 2 16 . 2 2 1 1 HEC HGM H 1 9.59 . . 1 . . . . . . . . 4189 2 17 . 2 2 1 1 HEC HDM H 1 9.02 . . 1 . . . . . . . . 4189 2 stop_ save_