data_4131 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4131 _Entry.Title ; 1H, 15N, 13C chemical shifts of recombinant rat ferrocytochrome b5, B conformation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-04-07 _Entry.Accession_date 1998-04-07 _Entry.Last_release_date 1998-08-12 _Entry.Original_release_date 1998-08-12 _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 Bindi Dangi . . . 4131 2 Siddhartha Sarma . . . 4131 3 Chunhua Yan . . . 4131 4 Debra Banville . L. . 4131 5 Ronald Guiles . D. . 4131 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4131 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 514 4131 '15N chemical shifts' 90 4131 '13C chemical shifts' 297 4131 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 . . 1998-08-12 1998-04-07 original author . 4131 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4130 '1H, 13C, and 15N chemical shifts for rat ferrocytochrome b5, A conformation' 4131 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4131 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98285557 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Dangi, B., Sarma, S., Yan, C., Banville, D., Guiles, R.D., "The Origin of Difference in the Physical Properties of the Equilibrium Forms of Cytochrome b5 Revealed Through High Resolution NMR Structures and Backbone Dynamic Analyses," Biochemistry 37, 8289-8302 (1998). ; _Citation.Title ; The Origin of Difference in the Physical Properties of the Equilibrium Forms of Cytochrome b5 Revealed Through High Resolution NMR Structures and Backbone Dynamic Analyses ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 37 _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 8289 _Citation.Page_last 8302 _Citation.Year 1998 _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 Bindi Dangi . . . 4131 1 2 Siddhartha Sarma . . . 4131 1 3 Chunhua Yan . . . 4131 1 4 Debra Banville . L. . 4131 1 5 Ronald Guiles . D. . 4131 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4131 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8019132 _Citation.Full_citation 'Wishart and Sykes, (1994), J.B. NMR, 4 171-18' _Citation.Title 'The 13C chemical-shift index: a simple method for the identification of protein secondary structure using 13C chemical-shift data.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 4 _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 171 _Citation.Page_last 180 _Citation.Year 1994 _Citation.Details ; A simple technique for identifying protein secondary structures through the analysis of backbone 13C chemical shifts is described. It is based on the Chemical-Shift Index [Wishart et al. (1992) Biochemistry, 31, 1647-1651] which was originally developed for the analysis of 1H(alpha) chemical shifts. By extending the Chemical-Shift Index to include 13C(alpha), 13C(beta) and carbonyl 13C chemical shifts, it is now possible to use four independent chemical-shift measurements to identify and locate protein secondary structures. It is shown that by combining both 1H and 13C chemical-shift indices to produce a 'consensus' estimate of secondary structure, it is possible to achieve a predictive accuracy in excess of 92%. This suggests that the secondary structure of peptides and proteins can be accurately obtained from 1H and 13C chemical shifts, without recourse to NOE measurements. ; 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. . 4131 2 2 'B D' Sykes B. D. . 4131 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytb5_b _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytb5_b _Assembly.Entry_ID 4131 _Assembly.ID 1 _Assembly.Name 'rat ferrocytochrome b5 B form' _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 no _Assembly.Thiol_state . _Assembly.Molecular_mass 11210 _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 4131 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 cytb5_B 1 $cytb5_B . . . native . . . . . 4131 1 2 heme 2 $entity_HEC . . . native . . . . . 4131 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'rat ferrocytochrome b5 B form' system 4131 1 reduced_cytb5B abbreviation 4131 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytb5_B _Entity.Sf_category entity _Entity.Sf_framecode cytb5_B _Entity.Entry_ID 4131 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome b5' _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 ; DKDVKYYTLEEIQKHKDSKS TWVILHHKVYDLTKFLEEHP GGEEVLREQAGGDATENFED VGHSTDARELSKTYIIGELH PDDRSKIAKPSETL ; _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 94 _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 4130 . "cytochrome b5" . . . . . 100.00 94 100.00 100.00 4.44e-60 . . . . 4131 1 2 no PDB 1AQA . "Solution Structure Of Reduced Microsomal Rat Cytochrome B5, Nmr, Minimized Average Structure" . . . . . 100.00 94 100.00 100.00 4.44e-60 . . . . 4131 1 3 no PDB 1AW3 . "The Solution Nmr Structure Of Oxidized Rat Microsomal Cytochrome B5, Minimized Average Structure" . . . . . 98.94 94 100.00 100.00 2.36e-59 . . . . 4131 1 4 no PDB 1AXX . "The Solution Structure Of Oxidized Rat Microsomal Cytochrome B5, Nmr, 19 Structures" . . . . . 98.94 94 100.00 100.00 2.36e-59 . . . . 4131 1 5 no PDB 1B5A . "Rat Ferrocytochrome B5 A Conformation, Nmr, 1 Structure" . . . . . 98.94 94 100.00 100.00 2.36e-59 . . . . 4131 1 6 no PDB 1B5B . "Rat Ferrocytochrome B5 B Conformation, Nmr, 1 Structure" . . . . . 98.94 94 100.00 100.00 2.36e-59 . . . . 4131 1 7 no PDB 1BFX . "The Solution Nmr Structure Of The B Form Of Oxidized Rat Microsomal Cytochrome B5, Minimized Average Structure" . . . . . 100.00 99 100.00 100.00 1.91e-60 . . . . 4131 1 8 no PDB 1BLV . "Solution Structure Of Oxidized Rat Microsomal Cytochrome B5 In The Presence Of 2 M Guanidinium Chloride: Monitoring The Early S" . . . . . 98.94 94 100.00 100.00 2.36e-59 . . . . 4131 1 9 no PDB 1I87 . "Solution Structure Of The Water-Soluble Fragment Of Rat Hepatic Apocytochrome B5" . . . . . 100.00 98 100.00 100.00 2.24e-60 . . . . 4131 1 10 no PDB 1I8C . "Solution Structure Of The Water-Soluble Fragment Of Rat Hepatic Apocytochrome B5" . . . . . 100.00 98 100.00 100.00 2.24e-60 . . . . 4131 1 11 no PDB 1IB7 . "Solution Structure Of F35y Mutant Of Rat Ferro Cytochrome B5, A Conformation, Ensemble Of 20 Structures" . . . . . 100.00 94 98.94 100.00 1.76e-59 . . . . 4131 1 12 no PDB 1IET . "Apocytochrome B5, Ph 6.2, 298 K, Nmr, Minimized Average Structure" . . . . . 100.00 98 100.00 100.00 2.24e-60 . . . . 4131 1 13 no PDB 1IEU . "Apocytochrome B5, Ph 6.2, 298 K, Nmr, 10 Structures" . . . . . 100.00 98 100.00 100.00 2.24e-60 . . . . 4131 1 14 no PDB 1JEX . "Solution Structure Of A67v Mutant Of Rat Ferro Cytochrome B5" . . . . . 100.00 94 98.94 98.94 2.36e-59 . . . . 4131 1 15 no PDB 1MNY . "Dimethyl Propionate Ester Heme-Containing Cytochrome B5" . . . . . 100.00 94 100.00 100.00 4.44e-60 . . . . 4131 1 16 no PDB 2AXX . "The Solution Structure Of Oxidized Rat Microsomal Cytochrome B5, Nmr, 21 Structures" . . . . . 100.00 94 100.00 100.00 4.44e-60 . . . . 4131 1 17 no DBJ BAA02492 . "cytochrome b5 precursor [Rattus norvegicus]" . . . . . 100.00 134 100.00 100.00 1.11e-60 . . . . 4131 1 18 no DBJ BAB22093 . "unnamed protein product [Mus musculus]" . . . . . 100.00 134 98.94 100.00 4.43e-60 . . . . 4131 1 19 no DBJ BAB28714 . "unnamed protein product [Mus musculus]" . . . . . 100.00 134 98.94 100.00 4.43e-60 . . . . 4131 1 20 no DBJ BAE20982 . "unnamed protein product [Mus musculus]" . . . . . 100.00 134 98.94 100.00 4.43e-60 . . . . 4131 1 21 no GB AAA67175 . "flavocytochrome b5 chimeric protein [synthetic construct]" . . . . . 93.62 356 98.86 98.86 2.60e-52 . . . . 4131 1 22 no GB AAA72420 . "cytochrome b5, partial [synthetic construct]" . . . . . 92.55 92 100.00 100.00 3.21e-55 . . . . 4131 1 23 no GB AAA72421 . "cytochrome b5 [synthetic construct]" . . . . . 93.62 356 98.86 98.86 2.60e-52 . . . . 4131 1 24 no GB AAA72557 . "cytochrome b(5) [synthetic construct]" . . . . . 100.00 99 100.00 100.00 1.91e-60 . . . . 4131 1 25 no GB AAA99718 . "NADH:cytochrome c reductase [synthetic construct]" . . . . . 93.62 360 98.86 98.86 1.80e-52 . . . . 4131 1 26 no REF NP_001268328 . "cytochrome b5-like [Mesocricetus auratus]" . . . . . 100.00 171 97.87 100.00 5.03e-59 . . . . 4131 1 27 no REF NP_071581 . "cytochrome b5 [Rattus norvegicus]" . . . . . 100.00 134 100.00 100.00 1.11e-60 . . . . 4131 1 28 no REF NP_080073 . "cytochrome b5 [Mus musculus]" . . . . . 100.00 134 98.94 100.00 4.43e-60 . . . . 4131 1 29 no REF XP_003512427 . "PREDICTED: cytochrome b5 [Cricetulus griseus]" . . . . . 100.00 134 97.87 100.00 1.48e-59 . . . . 4131 1 30 no REF XP_005356388 . "PREDICTED: cytochrome b5 [Microtus ochrogaster]" . . . . . 100.00 134 97.87 100.00 1.39e-59 . . . . 4131 1 31 no SP P00173 . "RecName: Full=Cytochrome b5" . . . . . 100.00 134 100.00 100.00 1.11e-60 . . . . 4131 1 32 no SP P56395 . "RecName: Full=Cytochrome b5" . . . . . 100.00 134 98.94 100.00 4.43e-60 . . . . 4131 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cytb5 abbreviation 4131 1 'cytochrome b5' common 4131 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 4131 1 2 2 LYS . 4131 1 3 3 ASP . 4131 1 4 4 VAL . 4131 1 5 5 LYS . 4131 1 6 6 TYR . 4131 1 7 7 TYR . 4131 1 8 8 THR . 4131 1 9 9 LEU . 4131 1 10 10 GLU . 4131 1 11 11 GLU . 4131 1 12 12 ILE . 4131 1 13 13 GLN . 4131 1 14 14 LYS . 4131 1 15 15 HIS . 4131 1 16 16 LYS . 4131 1 17 17 ASP . 4131 1 18 18 SER . 4131 1 19 19 LYS . 4131 1 20 20 SER . 4131 1 21 21 THR . 4131 1 22 22 TRP . 4131 1 23 23 VAL . 4131 1 24 24 ILE . 4131 1 25 25 LEU . 4131 1 26 26 HIS . 4131 1 27 27 HIS . 4131 1 28 28 LYS . 4131 1 29 29 VAL . 4131 1 30 30 TYR . 4131 1 31 31 ASP . 4131 1 32 32 LEU . 4131 1 33 33 THR . 4131 1 34 34 LYS . 4131 1 35 35 PHE . 4131 1 36 36 LEU . 4131 1 37 37 GLU . 4131 1 38 38 GLU . 4131 1 39 39 HIS . 4131 1 40 40 PRO . 4131 1 41 41 GLY . 4131 1 42 42 GLY . 4131 1 43 43 GLU . 4131 1 44 44 GLU . 4131 1 45 45 VAL . 4131 1 46 46 LEU . 4131 1 47 47 ARG . 4131 1 48 48 GLU . 4131 1 49 49 GLN . 4131 1 50 50 ALA . 4131 1 51 51 GLY . 4131 1 52 52 GLY . 4131 1 53 53 ASP . 4131 1 54 54 ALA . 4131 1 55 55 THR . 4131 1 56 56 GLU . 4131 1 57 57 ASN . 4131 1 58 58 PHE . 4131 1 59 59 GLU . 4131 1 60 60 ASP . 4131 1 61 61 VAL . 4131 1 62 62 GLY . 4131 1 63 63 HIS . 4131 1 64 64 SER . 4131 1 65 65 THR . 4131 1 66 66 ASP . 4131 1 67 67 ALA . 4131 1 68 68 ARG . 4131 1 69 69 GLU . 4131 1 70 70 LEU . 4131 1 71 71 SER . 4131 1 72 72 LYS . 4131 1 73 73 THR . 4131 1 74 74 TYR . 4131 1 75 75 ILE . 4131 1 76 76 ILE . 4131 1 77 77 GLY . 4131 1 78 78 GLU . 4131 1 79 79 LEU . 4131 1 80 80 HIS . 4131 1 81 81 PRO . 4131 1 82 82 ASP . 4131 1 83 83 ASP . 4131 1 84 84 ARG . 4131 1 85 85 SER . 4131 1 86 86 LYS . 4131 1 87 87 ILE . 4131 1 88 88 ALA . 4131 1 89 89 LYS . 4131 1 90 90 PRO . 4131 1 91 91 SER . 4131 1 92 92 GLU . 4131 1 93 93 THR . 4131 1 94 94 LEU . 4131 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 . ASP 1 1 4131 1 . LYS 2 2 4131 1 . ASP 3 3 4131 1 . VAL 4 4 4131 1 . LYS 5 5 4131 1 . TYR 6 6 4131 1 . TYR 7 7 4131 1 . THR 8 8 4131 1 . LEU 9 9 4131 1 . GLU 10 10 4131 1 . GLU 11 11 4131 1 . ILE 12 12 4131 1 . GLN 13 13 4131 1 . LYS 14 14 4131 1 . HIS 15 15 4131 1 . LYS 16 16 4131 1 . ASP 17 17 4131 1 . SER 18 18 4131 1 . LYS 19 19 4131 1 . SER 20 20 4131 1 . THR 21 21 4131 1 . TRP 22 22 4131 1 . VAL 23 23 4131 1 . ILE 24 24 4131 1 . LEU 25 25 4131 1 . HIS 26 26 4131 1 . HIS 27 27 4131 1 . LYS 28 28 4131 1 . VAL 29 29 4131 1 . TYR 30 30 4131 1 . ASP 31 31 4131 1 . LEU 32 32 4131 1 . THR 33 33 4131 1 . LYS 34 34 4131 1 . PHE 35 35 4131 1 . LEU 36 36 4131 1 . GLU 37 37 4131 1 . GLU 38 38 4131 1 . HIS 39 39 4131 1 . PRO 40 40 4131 1 . GLY 41 41 4131 1 . GLY 42 42 4131 1 . GLU 43 43 4131 1 . GLU 44 44 4131 1 . VAL 45 45 4131 1 . LEU 46 46 4131 1 . ARG 47 47 4131 1 . GLU 48 48 4131 1 . GLN 49 49 4131 1 . ALA 50 50 4131 1 . GLY 51 51 4131 1 . GLY 52 52 4131 1 . ASP 53 53 4131 1 . ALA 54 54 4131 1 . THR 55 55 4131 1 . GLU 56 56 4131 1 . ASN 57 57 4131 1 . PHE 58 58 4131 1 . GLU 59 59 4131 1 . ASP 60 60 4131 1 . VAL 61 61 4131 1 . GLY 62 62 4131 1 . HIS 63 63 4131 1 . SER 64 64 4131 1 . THR 65 65 4131 1 . ASP 66 66 4131 1 . ALA 67 67 4131 1 . ARG 68 68 4131 1 . GLU 69 69 4131 1 . LEU 70 70 4131 1 . SER 71 71 4131 1 . LYS 72 72 4131 1 . THR 73 73 4131 1 . TYR 74 74 4131 1 . ILE 75 75 4131 1 . ILE 76 76 4131 1 . GLY 77 77 4131 1 . GLU 78 78 4131 1 . LEU 79 79 4131 1 . HIS 80 80 4131 1 . PRO 81 81 4131 1 . ASP 82 82 4131 1 . ASP 83 83 4131 1 . ARG 84 84 4131 1 . SER 85 85 4131 1 . LYS 86 86 4131 1 . ILE 87 87 4131 1 . ALA 88 88 4131 1 . LYS 89 89 4131 1 . PRO 90 90 4131 1 . SER 91 91 4131 1 . GLU 92 92 4131 1 . THR 93 93 4131 1 . LEU 94 94 4131 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 4131 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name 'HEME C' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME C' BMRB 4131 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 4131 2 HEC 'Three letter code' 4131 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEC $chem_comp_HEC 4131 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HEC C1A 4131 2 2 1 HEC C1B 4131 2 3 1 HEC C1C 4131 2 4 1 HEC C1D 4131 2 5 1 HEC C2A 4131 2 6 1 HEC C2B 4131 2 7 1 HEC C2C 4131 2 8 1 HEC C2D 4131 2 9 1 HEC C3A 4131 2 10 1 HEC C3B 4131 2 11 1 HEC C3C 4131 2 12 1 HEC C3D 4131 2 13 1 HEC C4A 4131 2 14 1 HEC C4B 4131 2 15 1 HEC C4C 4131 2 16 1 HEC C4D 4131 2 17 1 HEC CAA 4131 2 18 1 HEC CAB 4131 2 19 1 HEC CAC 4131 2 20 1 HEC CAD 4131 2 21 1 HEC CBA 4131 2 22 1 HEC CBB 4131 2 23 1 HEC CBC 4131 2 24 1 HEC CBD 4131 2 25 1 HEC CGA 4131 2 26 1 HEC CGD 4131 2 27 1 HEC CHA 4131 2 28 1 HEC CHB 4131 2 29 1 HEC CHC 4131 2 30 1 HEC CHD 4131 2 31 1 HEC CMA 4131 2 32 1 HEC CMB 4131 2 33 1 HEC CMC 4131 2 34 1 HEC CMD 4131 2 35 1 HEC FE 4131 2 36 1 HEC H2A 4131 2 37 1 HEC H2D 4131 2 38 1 HEC HAA1 4131 2 39 1 HEC HAA2 4131 2 40 1 HEC HAB 4131 2 41 1 HEC HAC 4131 2 42 1 HEC HAD1 4131 2 43 1 HEC HAD2 4131 2 44 1 HEC HBA1 4131 2 45 1 HEC HBA2 4131 2 46 1 HEC HBB1 4131 2 47 1 HEC HBB2 4131 2 48 1 HEC HBB3 4131 2 49 1 HEC HBC1 4131 2 50 1 HEC HBC2 4131 2 51 1 HEC HBC3 4131 2 52 1 HEC HBD1 4131 2 53 1 HEC HBD2 4131 2 54 1 HEC HHA 4131 2 55 1 HEC HHB 4131 2 56 1 HEC HHC 4131 2 57 1 HEC HHD 4131 2 58 1 HEC HMA1 4131 2 59 1 HEC HMA2 4131 2 60 1 HEC HMA3 4131 2 61 1 HEC HMB1 4131 2 62 1 HEC HMB2 4131 2 63 1 HEC HMB3 4131 2 64 1 HEC HMC1 4131 2 65 1 HEC HMC2 4131 2 66 1 HEC HMC3 4131 2 67 1 HEC HMD1 4131 2 68 1 HEC HMD2 4131 2 69 1 HEC HMD3 4131 2 70 1 HEC NA 4131 2 71 1 HEC NB 4131 2 72 1 HEC NC 4131 2 73 1 HEC ND 4131 2 74 1 HEC O1A 4131 2 75 1 HEC O1D 4131 2 76 1 HEC O2A 4131 2 77 1 HEC O2D 4131 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 4131 _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 $cytb5_B . 10117 organism . 'Rattus rattus' rat . . Eukaryota Metazoa Rattus rattus . . . . . . . . . . . . . . . . . . . . . 4131 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 4131 _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 $cytb5_B . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli BL21(DE3)PlysS . . . . . . . . . . . . plasmid . . pET3c . . . . . . 4131 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 4131 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code 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-; _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 'not provided' _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 . _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 4131 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 4131 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 4131 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 4131 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 4131 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 4131 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 4131 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 4131 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 FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 4131 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 4131 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 4131 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 4131 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 4131 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 4131 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 4131 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 4131 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 4131 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 4131 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 4131 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 4131 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 4131 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 4131 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 4131 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 4131 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 4131 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 4131 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 4131 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 4131 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 4131 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 4131 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 4131 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 4131 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 4131 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 4131 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 4131 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 4131 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 4131 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 4131 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 4131 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 4131 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 4131 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 4131 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 4131 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 4131 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 4131 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 4131 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 4131 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 4131 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 4131 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 4131 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 4131 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 4131 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 4131 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 4131 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 4131 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 4131 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 4131 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 4131 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 4131 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 4131 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 4131 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 4131 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 4131 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 4131 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 4131 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 4131 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 4131 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 4131 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 4131 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 4131 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 4131 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 4131 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 4131 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 4131 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 4131 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 4131 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 4131 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 4131 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 4131 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 4131 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 4131 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 4131 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 4131 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 4131 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 4131 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 . 4131 HEC 2 . SING FE NB no N 2 . 4131 HEC 3 . SING FE NC no N 3 . 4131 HEC 4 . SING FE ND no N 4 . 4131 HEC 5 . DOUB CHA C1A no N 5 . 4131 HEC 6 . SING CHA C4D no N 6 . 4131 HEC 7 . SING CHA HHA no N 7 . 4131 HEC 8 . DOUB CHB C4A no N 8 . 4131 HEC 9 . SING CHB C1B no N 9 . 4131 HEC 10 . SING CHB HHB no N 10 . 4131 HEC 11 . DOUB CHC C4B no N 11 . 4131 HEC 12 . SING CHC C1C no N 12 . 4131 HEC 13 . SING CHC HHC no N 13 . 4131 HEC 14 . DOUB CHD C4C no N 14 . 4131 HEC 15 . SING CHD C1D no N 15 . 4131 HEC 16 . SING CHD HHD no N 16 . 4131 HEC 17 . SING NA C1A yes N 17 . 4131 HEC 18 . SING NA C4A yes N 18 . 4131 HEC 19 . SING C1A C2A yes N 19 . 4131 HEC 20 . DOUB C2A C3A yes N 20 . 4131 HEC 21 . SING C2A CAA no N 21 . 4131 HEC 22 . SING C3A C4A yes N 22 . 4131 HEC 23 . SING C3A CMA no N 23 . 4131 HEC 24 . SING CMA HMA1 no N 24 . 4131 HEC 25 . SING CMA HMA2 no N 25 . 4131 HEC 26 . SING CMA HMA3 no N 26 . 4131 HEC 27 . SING CAA CBA no N 27 . 4131 HEC 28 . SING CAA HAA1 no N 28 . 4131 HEC 29 . SING CAA HAA2 no N 29 . 4131 HEC 30 . SING CBA CGA no N 30 . 4131 HEC 31 . SING CBA HBA1 no N 31 . 4131 HEC 32 . SING CBA HBA2 no N 32 . 4131 HEC 33 . DOUB CGA O1A no N 33 . 4131 HEC 34 . SING CGA O2A no N 34 . 4131 HEC 35 . SING O2A H2A no N 35 . 4131 HEC 36 . SING NB C1B yes N 36 . 4131 HEC 37 . SING NB C4B yes N 37 . 4131 HEC 38 . DOUB C1B C2B yes N 38 . 4131 HEC 39 . SING C2B C3B yes N 39 . 4131 HEC 40 . SING C2B CMB no N 40 . 4131 HEC 41 . SING C3B C4B yes N 41 . 4131 HEC 42 . DOUB C3B CAB no E 42 . 4131 HEC 43 . SING CMB HMB1 no N 43 . 4131 HEC 44 . SING CMB HMB2 no N 44 . 4131 HEC 45 . SING CMB HMB3 no N 45 . 4131 HEC 46 . SING CAB CBB no N 46 . 4131 HEC 47 . SING CAB HAB no N 47 . 4131 HEC 48 . SING CBB HBB1 no N 48 . 4131 HEC 49 . SING CBB HBB2 no N 49 . 4131 HEC 50 . SING CBB HBB3 no N 50 . 4131 HEC 51 . SING NC C1C yes N 51 . 4131 HEC 52 . SING NC C4C yes N 52 . 4131 HEC 53 . DOUB C1C C2C yes N 53 . 4131 HEC 54 . SING C2C C3C yes N 54 . 4131 HEC 55 . SING C2C CMC no N 55 . 4131 HEC 56 . SING C3C C4C yes N 56 . 4131 HEC 57 . DOUB C3C CAC no E 57 . 4131 HEC 58 . SING CMC HMC1 no N 58 . 4131 HEC 59 . SING CMC HMC2 no N 59 . 4131 HEC 60 . SING CMC HMC3 no N 60 . 4131 HEC 61 . SING CAC CBC no N 61 . 4131 HEC 62 . SING CAC HAC no N 62 . 4131 HEC 63 . SING CBC HBC1 no N 63 . 4131 HEC 64 . SING CBC HBC2 no N 64 . 4131 HEC 65 . SING CBC HBC3 no N 65 . 4131 HEC 66 . SING ND C1D yes N 66 . 4131 HEC 67 . SING ND C4D yes N 67 . 4131 HEC 68 . DOUB C1D C2D yes N 68 . 4131 HEC 69 . SING C2D C3D yes N 69 . 4131 HEC 70 . SING C2D CMD no N 70 . 4131 HEC 71 . DOUB C3D C4D yes N 71 . 4131 HEC 72 . SING C3D CAD no N 72 . 4131 HEC 73 . SING CMD HMD1 no N 73 . 4131 HEC 74 . SING CMD HMD2 no N 74 . 4131 HEC 75 . SING CMD HMD3 no N 75 . 4131 HEC 76 . SING CAD CBD no N 76 . 4131 HEC 77 . SING CAD HAD1 no N 77 . 4131 HEC 78 . SING CAD HAD2 no N 78 . 4131 HEC 79 . SING CBD CGD no N 79 . 4131 HEC 80 . SING CBD HBD1 no N 80 . 4131 HEC 81 . SING CBD HBD2 no N 81 . 4131 HEC 82 . DOUB CGD O1D no N 82 . 4131 HEC 83 . SING CGD O2D no N 83 . 4131 HEC 84 . SING O2D H2D no N 84 . 4131 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4131 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4mM 15N, 13C labeled in 100 mM phosphate pH 7.0' _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 'rat ferrocytochrome b5 B form' '[U-15N,; U-13C]' 1 $system_cytb5_b . . . . 4 . . mM . . . . 4131 1 2 phosphate . . . . . . . 100 . . mM . . . . 4131 1 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 4131 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 10 . 4131 1 pH 7.0 0.2 n/a 4131 1 temperature 313 1 K 4131 1 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 4131 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX600 _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 4131 _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 DMX600 . 600 . . . 4131 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 4131 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4131 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 4131 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The 15N and 13C referencing was done using the indirect referencing according to the article Wishart and Sykes, (1994), J.B. NMR, 4 171-180 ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP . . . . . ppm 0.00 . indirect . . . . . . . . . . 4131 1 H 1 TSP methyl . . . . ppm 0.00 . . . . . . . . . . . . 4131 1 N 15 TSP . . . . . ppm 0.00 . indirect . . . . . . . . . . 4131 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 4131 _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 . 4131 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 ASP H H 1 8.37 . . . . . . . . . . . 4131 1 2 . 1 1 1 1 ASP HA H 1 4.62 . . . . . . . . . . . 4131 1 3 . 1 1 1 1 ASP HB2 H 1 2.69 . . . . . . . . . . . 4131 1 4 . 1 1 1 1 ASP HB3 H 1 2.02 . . . . . . . . . . . 4131 1 5 . 1 1 1 1 ASP N N 15 124.8 . . . . . . . . . . . 4131 1 6 . 1 1 2 2 LYS H H 1 8.04 . . . . . . . . . . . 4131 1 7 . 1 1 2 2 LYS HA H 1 4.14 . . . . . . . . . . . 4131 1 8 . 1 1 2 2 LYS HB2 H 1 1.76 . . . . . . . . . . . 4131 1 9 . 1 1 2 2 LYS HG2 H 1 1.41 . . . . . . . . . . . 4131 1 10 . 1 1 2 2 LYS HD2 H 1 1.66 . . . . . . . . . . . 4131 1 11 . 1 1 2 2 LYS C C 13 177 . . . . . . . . . . . 4131 1 12 . 1 1 2 2 LYS N N 15 127 . . . . . . . . . . . 4131 1 13 . 1 1 3 3 ASP H H 1 8.19 . . . . . . . . . . . 4131 1 14 . 1 1 3 3 ASP HA H 1 4.16 . . . . . . . . . . . 4131 1 15 . 1 1 3 3 ASP HB2 H 1 2.57 . . . . . . . . . . . 4131 1 16 . 1 1 3 3 ASP C C 13 175.34 . . . . . . . . . . . 4131 1 17 . 1 1 3 3 ASP N N 15 124.3 . . . . . . . . . . . 4131 1 18 . 1 1 4 4 VAL H H 1 7.63 . . . . . . . . . . . 4131 1 19 . 1 1 4 4 VAL HA H 1 3.87 . . . . . . . . . . . 4131 1 20 . 1 1 4 4 VAL HB H 1 1.64 . . . . . . . . . . . 4131 1 21 . 1 1 4 4 VAL HG11 H 1 0.68 . . . . . . . . . . . 4131 1 22 . 1 1 4 4 VAL HG12 H 1 0.68 . . . . . . . . . . . 4131 1 23 . 1 1 4 4 VAL HG13 H 1 0.68 . . . . . . . . . . . 4131 1 24 . 1 1 4 4 VAL HG21 H 1 0.39 . . . . . . . . . . . 4131 1 25 . 1 1 4 4 VAL HG22 H 1 0.39 . . . . . . . . . . . 4131 1 26 . 1 1 4 4 VAL HG23 H 1 0.39 . . . . . . . . . . . 4131 1 27 . 1 1 4 4 VAL C C 13 174.34 . . . . . . . . . . . 4131 1 28 . 1 1 4 4 VAL CA C 13 61.83 . . . . . . . . . . . 4131 1 29 . 1 1 4 4 VAL CB C 13 33.42 . . . . . . . . . . . 4131 1 30 . 1 1 4 4 VAL CG1 C 13 21.64 . . . . . . . . . . . 4131 1 31 . 1 1 4 4 VAL CG2 C 13 20.8 . . . . . . . . . . . 4131 1 32 . 1 1 4 4 VAL N N 15 127.6 . . . . . . . . . . . 4131 1 33 . 1 1 5 5 LYS H H 1 8.07 . . . . . . . . . . . 4131 1 34 . 1 1 5 5 LYS HA H 1 4.14 . . . . . . . . . . . 4131 1 35 . 1 1 5 5 LYS HB2 H 1 1.65 . . . . . . . . . . . 4131 1 36 . 1 1 5 5 LYS HB3 H 1 1.52 . . . . . . . . . . . 4131 1 37 . 1 1 5 5 LYS HG2 H 1 2.84 . . . . . . . . . . . 4131 1 38 . 1 1 5 5 LYS HG3 H 1 2.96 . . . . . . . . . . . 4131 1 39 . 1 1 5 5 LYS HD2 H 1 1.21 . . . . . . . . . . . 4131 1 40 . 1 1 5 5 LYS HD3 H 1 1.07 . . . . . . . . . . . 4131 1 41 . 1 1 5 5 LYS HE2 H 1 3.55 . . . . . . . . . . . 4131 1 42 . 1 1 5 5 LYS C C 13 176.35 . . . . . . . . . . . 4131 1 43 . 1 1 5 5 LYS CA C 13 54.68 . . . . . . . . . . . 4131 1 44 . 1 1 5 5 LYS N N 15 133.3 . . . . . . . . . . . 4131 1 45 . 1 1 6 6 TYR H H 1 8.12 . . . . . . . . . . . 4131 1 46 . 1 1 6 6 TYR HA H 1 5.76 . . . . . . . . . . . 4131 1 47 . 1 1 6 6 TYR HB2 H 1 2.88 . . . . . . . . . . . 4131 1 48 . 1 1 6 6 TYR HB3 H 1 2.69 . . . . . . . . . . . 4131 1 49 . 1 1 6 6 TYR HD1 H 1 6.92 . . . . . . . . . . . 4131 1 50 . 1 1 6 6 TYR HD2 H 1 6.92 . . . . . . . . . . . 4131 1 51 . 1 1 6 6 TYR HE1 H 1 6.66 . . . . . . . . . . . 4131 1 52 . 1 1 6 6 TYR HE2 H 1 6.66 . . . . . . . . . . . 4131 1 53 . 1 1 6 6 TYR C C 13 176.35 . . . . . . . . . . . 4131 1 54 . 1 1 6 6 TYR CA C 13 55.1 . . . . . . . . . . . 4131 1 55 . 1 1 6 6 TYR CB C 13 40.99 . . . . . . . . . . . 4131 1 56 . 1 1 6 6 TYR N N 15 128.1 . . . . . . . . . . . 4131 1 57 . 1 1 7 7 TYR H H 1 8.73 . . . . . . . . . . . 4131 1 58 . 1 1 7 7 TYR HA H 1 5.21 . . . . . . . . . . . 4131 1 59 . 1 1 7 7 TYR HB2 H 1 3.23 . . . . . . . . . . . 4131 1 60 . 1 1 7 7 TYR HB3 H 1 2.55 . . . . . . . . . . . 4131 1 61 . 1 1 7 7 TYR HD1 H 1 6.98 . . . . . . . . . . . 4131 1 62 . 1 1 7 7 TYR HD2 H 1 6.98 . . . . . . . . . . . 4131 1 63 . 1 1 7 7 TYR HE1 H 1 6.64 . . . . . . . . . . . 4131 1 64 . 1 1 7 7 TYR HE2 H 1 6.64 . . . . . . . . . . . 4131 1 65 . 1 1 7 7 TYR C C 13 176.02 . . . . . . . . . . . 4131 1 66 . 1 1 7 7 TYR CA C 13 56.99 . . . . . . . . . . . 4131 1 67 . 1 1 7 7 TYR CB C 13 43.1 . . . . . . . . . . . 4131 1 68 . 1 1 7 7 TYR N N 15 121.6 . . . . . . . . . . . 4131 1 69 . 1 1 8 8 THR H H 1 9.19 . . . . . . . . . . . 4131 1 70 . 1 1 8 8 THR HA H 1 4.69 . . . . . . . . . . . 4131 1 71 . 1 1 8 8 THR HB H 1 4.9 . . . . . . . . . . . 4131 1 72 . 1 1 8 8 THR C C 13 175.68 . . . . . . . . . . . 4131 1 73 . 1 1 8 8 THR CA C 13 60.36 . . . . . . . . . . . 4131 1 74 . 1 1 8 8 THR CB C 13 30.68 . . . . . . . . . . . 4131 1 75 . 1 1 8 8 THR N N 15 121.6 . . . . . . . . . . . 4131 1 76 . 1 1 9 9 LEU H H 1 9.75 . . . . . . . . . . . 4131 1 77 . 1 1 9 9 LEU HA H 1 4.13 . . . . . . . . . . . 4131 1 78 . 1 1 9 9 LEU HB2 H 1 1.76 . . . . . . . . . . . 4131 1 79 . 1 1 9 9 LEU HB3 H 1 1.57 . . . . . . . . . . . 4131 1 80 . 1 1 9 9 LEU HD11 H 1 1.05 . . . . . . . . . . . 4131 1 81 . 1 1 9 9 LEU HD12 H 1 1.05 . . . . . . . . . . . 4131 1 82 . 1 1 9 9 LEU HD13 H 1 1.05 . . . . . . . . . . . 4131 1 83 . 1 1 9 9 LEU C C 13 178.7 . . . . . . . . . . . 4131 1 84 . 1 1 9 9 LEU CA C 13 58.46 . . . . . . . . . . . 4131 1 85 . 1 1 9 9 LEU CB C 13 42.05 . . . . . . . . . . . 4131 1 86 . 1 1 9 9 LEU N N 15 130.3 . . . . . . . . . . . 4131 1 87 . 1 1 10 10 GLU H H 1 8.44 . . . . . . . . . . . 4131 1 88 . 1 1 10 10 GLU HA H 1 3.98 . . . . . . . . . . . 4131 1 89 . 1 1 10 10 GLU HB2 H 1 2.07 . . . . . . . . . . . 4131 1 90 . 1 1 10 10 GLU HB3 H 1 1.99 . . . . . . . . . . . 4131 1 91 . 1 1 10 10 GLU HG2 H 1 3.26 . . . . . . . . . . . 4131 1 92 . 1 1 10 10 GLU C C 13 178.37 . . . . . . . . . . . 4131 1 93 . 1 1 10 10 GLU CA C 13 59.09 . . . . . . . . . . . 4131 1 94 . 1 1 10 10 GLU CB C 13 29.63 . . . . . . . . . . . 4131 1 95 . 1 1 10 10 GLU CG C 13 38.49 . . . . . . . . . . . 4131 1 96 . 1 1 10 10 GLU N N 15 123.6 . . . . . . . . . . . 4131 1 97 . 1 1 11 11 GLU H H 1 7.69 . . . . . . . . . . . 4131 1 98 . 1 1 11 11 GLU HA H 1 4.12 . . . . . . . . . . . 4131 1 99 . 1 1 11 11 GLU HB2 H 1 2.19 . . . . . . . . . . . 4131 1 100 . 1 1 11 11 GLU HB3 H 1 2.33 . . . . . . . . . . . 4131 1 101 . 1 1 11 11 GLU HG2 H 1 2.4 . . . . . . . . . . . 4131 1 102 . 1 1 11 11 GLU HG3 H 1 2.51 . . . . . . . . . . . 4131 1 103 . 1 1 11 11 GLU C C 13 179.38 . . . . . . . . . . . 4131 1 104 . 1 1 11 11 GLU CA C 13 58.89 . . . . . . . . . . . 4131 1 105 . 1 1 11 11 GLU CB C 13 30.12 . . . . . . . . . . . 4131 1 106 . 1 1 11 11 GLU CG C 13 36.81 . . . . . . . . . . . 4131 1 107 . 1 1 11 11 GLU N N 15 124.9 . . . . . . . . . . . 4131 1 108 . 1 1 12 12 ILE H H 1 8.52 . . . . . . . . . . . 4131 1 109 . 1 1 12 12 ILE HA H 1 3.79 . . . . . . . . . . . 4131 1 110 . 1 1 12 12 ILE HB H 1 2.02 . . . . . . . . . . . 4131 1 111 . 1 1 12 12 ILE HG12 H 1 1.41 . . . . . . . . . . . 4131 1 112 . 1 1 12 12 ILE HG13 H 1 1.57 . . . . . . . . . . . 4131 1 113 . 1 1 12 12 ILE HG21 H 1 1.02 . . . . . . . . . . . 4131 1 114 . 1 1 12 12 ILE HG22 H 1 1.02 . . . . . . . . . . . 4131 1 115 . 1 1 12 12 ILE HG23 H 1 1.02 . . . . . . . . . . . 4131 1 116 . 1 1 12 12 ILE HD11 H 1 0.97 . . . . . . . . . . . 4131 1 117 . 1 1 12 12 ILE HD12 H 1 0.97 . . . . . . . . . . . 4131 1 118 . 1 1 12 12 ILE HD13 H 1 0.97 . . . . . . . . . . . 4131 1 119 . 1 1 12 12 ILE C C 13 177.7 . . . . . . . . . . . 4131 1 120 . 1 1 12 12 ILE CA C 13 65.67 . . . . . . . . . . . 4131 1 121 . 1 1 12 12 ILE CB C 13 38.4 . . . . . . . . . . . 4131 1 122 . 1 1 12 12 ILE CG2 C 13 17.65 . . . . . . . . . . . 4131 1 123 . 1 1 12 12 ILE CD1 C 13 17.02 . . . . . . . . . . . 4131 1 124 . 1 1 12 12 ILE N N 15 128 . . . . . . . . . . . 4131 1 125 . 1 1 13 13 GLN H H 1 8.22 . . . . . . . . . . . 4131 1 126 . 1 1 13 13 GLN HA H 1 4.4 . . . . . . . . . . . 4131 1 127 . 1 1 13 13 GLN HB2 H 1 2.23 . . . . . . . . . . . 4131 1 128 . 1 1 13 13 GLN HB3 H 1 2.08 . . . . . . . . . . . 4131 1 129 . 1 1 13 13 GLN HG2 H 1 2.65 . . . . . . . . . . . 4131 1 130 . 1 1 13 13 GLN C C 13 176.35 . . . . . . . . . . . 4131 1 131 . 1 1 13 13 GLN CA C 13 58.04 . . . . . . . . . . . 4131 1 132 . 1 1 13 13 GLN CB C 13 34.68 . . . . . . . . . . . 4131 1 133 . 1 1 13 13 GLN CG C 13 34.68 . . . . . . . . . . . 4131 1 134 . 1 1 13 13 GLN N N 15 121.8 . . . . . . . . . . . 4131 1 135 . 1 1 14 14 LYS H H 1 7.32 . . . . . . . . . . . 4131 1 136 . 1 1 14 14 LYS HA H 1 4.4 . . . . . . . . . . . 4131 1 137 . 1 1 14 14 LYS HB2 H 1 1.67 . . . . . . . . . . . 4131 1 138 . 1 1 14 14 LYS HB3 H 1 1.45 . . . . . . . . . . . 4131 1 139 . 1 1 14 14 LYS HG2 H 1 1.45 . . . . . . . . . . . 4131 1 140 . 1 1 14 14 LYS HG3 H 1 1.32 . . . . . . . . . . . 4131 1 141 . 1 1 14 14 LYS HD2 H 1 1.62 . . . . . . . . . . . 4131 1 142 . 1 1 14 14 LYS HE2 H 1 2.98 . . . . . . . . . . . 4131 1 143 . 1 1 14 14 LYS C C 13 177.7 . . . . . . . . . . . 4131 1 144 . 1 1 14 14 LYS CA C 13 54.46 . . . . . . . . . . . 4131 1 145 . 1 1 14 14 LYS CB C 13 32.37 . . . . . . . . . . . 4131 1 146 . 1 1 14 14 LYS N N 15 121.9 . . . . . . . . . . . 4131 1 147 . 1 1 15 15 HIS H H 1 7.73 . . . . . . . . . . . 4131 1 148 . 1 1 15 15 HIS HA H 1 4.19 . . . . . . . . . . . 4131 1 149 . 1 1 15 15 HIS HB2 H 1 2.53 . . . . . . . . . . . 4131 1 150 . 1 1 15 15 HIS HB3 H 1 2.2 . . . . . . . . . . . 4131 1 151 . 1 1 15 15 HIS C C 13 173.66 . . . . . . . . . . . 4131 1 152 . 1 1 15 15 HIS CA C 13 54.46 . . . . . . . . . . . 4131 1 153 . 1 1 15 15 HIS CB C 13 26.47 . . . . . . . . . . . 4131 1 154 . 1 1 15 15 HIS N N 15 128 . . . . . . . . . . . 4131 1 155 . 1 1 16 16 LYS H H 1 7.46 . . . . . . . . . . . 4131 1 156 . 1 1 16 16 LYS HA H 1 4.83 . . . . . . . . . . . 4131 1 157 . 1 1 16 16 LYS HB2 H 1 1.78 . . . . . . . . . . . 4131 1 158 . 1 1 16 16 LYS HB3 H 1 1.48 . . . . . . . . . . . 4131 1 159 . 1 1 16 16 LYS HG2 H 1 1.33 . . . . . . . . . . . 4131 1 160 . 1 1 16 16 LYS HG3 H 1 1.24 . . . . . . . . . . . 4131 1 161 . 1 1 16 16 LYS C C 13 175.33 . . . . . . . . . . . 4131 1 162 . 1 1 16 16 LYS CA C 13 54.7 . . . . . . . . . . . 4131 1 163 . 1 1 16 16 LYS CB C 13 33.21 . . . . . . . . . . . 4131 1 164 . 1 1 16 16 LYS CG C 13 23.11 . . . . . . . . . . . 4131 1 165 . 1 1 16 16 LYS CD C 13 29.63 . . . . . . . . . . . 4131 1 166 . 1 1 16 16 LYS N N 15 175.33 . . . . . . . . . . . 4131 1 167 . 1 1 17 17 ASP H H 1 8.07 . . . . . . . . . . . 4131 1 168 . 1 1 17 17 ASP HA H 1 4.91 . . . . . . . . . . . 4131 1 169 . 1 1 17 17 ASP HB2 H 1 3.09 . . . . . . . . . . . 4131 1 170 . 1 1 17 17 ASP HB3 H 1 2.61 . . . . . . . . . . . 4131 1 171 . 1 1 17 17 ASP C C 13 177.02 . . . . . . . . . . . 4131 1 172 . 1 1 17 17 ASP CA C 13 52.99 . . . . . . . . . . . 4131 1 173 . 1 1 17 17 ASP CB C 13 43.1 . . . . . . . . . . . 4131 1 174 . 1 1 17 17 ASP N N 15 128 . . . . . . . . . . . 4131 1 175 . 1 1 18 18 SER H H 1 7.39 . . . . . . . . . . . 4131 1 176 . 1 1 18 18 SER HA H 1 4.49 . . . . . . . . . . . 4131 1 177 . 1 1 18 18 SER HB2 H 1 3.96 . . . . . . . . . . . 4131 1 178 . 1 1 18 18 SER C C 13 174.67 . . . . . . . . . . . 4131 1 179 . 1 1 18 18 SER CA C 13 59.09 . . . . . . . . . . . 4131 1 180 . 1 1 18 18 SER N N 15 121.8 . . . . . . . . . . . 4131 1 181 . 1 1 19 19 LYS H H 1 8.02 . . . . . . . . . . . 4131 1 182 . 1 1 19 19 LYS HA H 1 4.23 . . . . . . . . . . . 4131 1 183 . 1 1 19 19 LYS HB2 H 1 1.84 . . . . . . . . . . . 4131 1 184 . 1 1 19 19 LYS HG2 H 1 1.37 . . . . . . . . . . . 4131 1 185 . 1 1 19 19 LYS HD2 H 1 1.65 . . . . . . . . . . . 4131 1 186 . 1 1 19 19 LYS HE2 H 1 2.97 . . . . . . . . . . . 4131 1 187 . 1 1 19 19 LYS C C 13 177.36 . . . . . . . . . . . 4131 1 188 . 1 1 19 19 LYS CA C 13 57.2 . . . . . . . . . . . 4131 1 189 . 1 1 19 19 LYS CB C 13 32.37 . . . . . . . . . . . 4131 1 190 . 1 1 19 19 LYS N N 15 126 . . . . . . . . . . . 4131 1 191 . 1 1 20 20 SER H H 1 7.44 . . . . . . . . . . . 4131 1 192 . 1 1 20 20 SER HA H 1 4.99 . . . . . . . . . . . 4131 1 193 . 1 1 20 20 SER HB2 H 1 3.89 . . . . . . . . . . . 4131 1 194 . 1 1 20 20 SER HB3 H 1 3.79 . . . . . . . . . . . 4131 1 195 . 1 1 20 20 SER C C 13 172.99 . . . . . . . . . . . 4131 1 196 . 1 1 20 20 SER CA C 13 58.04 . . . . . . . . . . . 4131 1 197 . 1 1 20 20 SER CB C 13 63.09 . . . . . . . . . . . 4131 1 198 . 1 1 20 20 SER N N 15 119.4 . . . . . . . . . . . 4131 1 199 . 1 1 21 21 THR H H 1 8.65 . . . . . . . . . . . 4131 1 200 . 1 1 21 21 THR HA H 1 4.54 . . . . . . . . . . . 4131 1 201 . 1 1 21 21 THR HB H 1 3.64 . . . . . . . . . . . 4131 1 202 . 1 1 21 21 THR HG21 H 1 1 . . . . . . . . . . . 4131 1 203 . 1 1 21 21 THR HG22 H 1 1 . . . . . . . . . . . 4131 1 204 . 1 1 21 21 THR HG23 H 1 1 . . . . . . . . . . . 4131 1 205 . 1 1 21 21 THR C C 13 172.99 . . . . . . . . . . . 4131 1 206 . 1 1 21 21 THR CA C 13 62.67 . . . . . . . . . . . 4131 1 207 . 1 1 21 21 THR CB C 13 31.95 . . . . . . . . . . . 4131 1 208 . 1 1 21 21 THR CG2 C 13 23.32 . . . . . . . . . . . 4131 1 209 . 1 1 21 21 THR N N 15 129.1 . . . . . . . . . . . 4131 1 210 . 1 1 22 22 TRP H H 1 8.78 . . . . . . . . . . . 4131 1 211 . 1 1 22 22 TRP HA H 1 6.55 . . . . . . . . . . . 4131 1 212 . 1 1 22 22 TRP HB2 H 1 3.23 . . . . . . . . . . . 4131 1 213 . 1 1 22 22 TRP HB3 H 1 3.05 . . . . . . . . . . . 4131 1 214 . 1 1 22 22 TRP C C 13 176.69 . . . . . . . . . . . 4131 1 215 . 1 1 22 22 TRP CA C 13 62.67 . . . . . . . . . . . 4131 1 216 . 1 1 22 22 TRP CB C 13 33.24 . . . . . . . . . . . 4131 1 217 . 1 1 22 22 TRP N N 15 133.3 . . . . . . . . . . . 4131 1 218 . 1 1 23 23 VAL H H 1 8.97 . . . . . . . . . . . 4131 1 219 . 1 1 23 23 VAL HA H 1 5.12 . . . . . . . . . . . 4131 1 220 . 1 1 23 23 VAL HB H 1 2.39 . . . . . . . . . . . 4131 1 221 . 1 1 23 23 VAL HG11 H 1 1.16 . . . . . . . . . . . 4131 1 222 . 1 1 23 23 VAL HG12 H 1 1.16 . . . . . . . . . . . 4131 1 223 . 1 1 23 23 VAL HG13 H 1 1.16 . . . . . . . . . . . 4131 1 224 . 1 1 23 23 VAL HG21 H 1 1.06 . . . . . . . . . . . 4131 1 225 . 1 1 23 23 VAL HG22 H 1 1.06 . . . . . . . . . . . 4131 1 226 . 1 1 23 23 VAL HG23 H 1 1.06 . . . . . . . . . . . 4131 1 227 . 1 1 23 23 VAL C C 13 173.7 . . . . . . . . . . . 4131 1 228 . 1 1 23 23 VAL CA C 13 59.94 . . . . . . . . . . . 4131 1 229 . 1 1 23 23 VAL CB C 13 37 . . . . . . . . . . . 4131 1 230 . 1 1 23 23 VAL CG1 C 13 22.48 . . . . . . . . . . . 4131 1 231 . 1 1 23 23 VAL CG2 C 13 21.01 . . . . . . . . . . . 4131 1 232 . 1 1 23 23 VAL N N 15 120.2 . . . . . . . . . . . 4131 1 233 . 1 1 24 24 ILE H H 1 8.39 . . . . . . . . . . . 4131 1 234 . 1 1 24 24 ILE HA H 1 5.51 . . . . . . . . . . . 4131 1 235 . 1 1 24 24 ILE HB H 1 1.78 . . . . . . . . . . . 4131 1 236 . 1 1 24 24 ILE HG12 H 1 0.95 . . . . . . . . . . . 4131 1 237 . 1 1 24 24 ILE HG21 H 1 0.84 . . . . . . . . . . . 4131 1 238 . 1 1 24 24 ILE HG22 H 1 0.84 . . . . . . . . . . . 4131 1 239 . 1 1 24 24 ILE HG23 H 1 0.84 . . . . . . . . . . . 4131 1 240 . 1 1 24 24 ILE HD11 H 1 1.81 . . . . . . . . . . . 4131 1 241 . 1 1 24 24 ILE HD12 H 1 1.81 . . . . . . . . . . . 4131 1 242 . 1 1 24 24 ILE HD13 H 1 1.81 . . . . . . . . . . . 4131 1 243 . 1 1 24 24 ILE C C 13 175.68 . . . . . . . . . . . 4131 1 244 . 1 1 24 24 ILE CA C 13 59.73 . . . . . . . . . . . 4131 1 245 . 1 1 24 24 ILE CG1 C 13 16.17 . . . . . . . . . . . 4131 1 246 . 1 1 24 24 ILE CD1 C 13 40.79 . . . . . . . . . . . 4131 1 247 . 1 1 24 24 ILE N N 15 129.1 . . . . . . . . . . . 4131 1 248 . 1 1 25 25 LEU H H 1 8.96 . . . . . . . . . . . 4131 1 249 . 1 1 25 25 LEU HA H 1 4.91 . . . . . . . . . . . 4131 1 250 . 1 1 25 25 LEU HB2 H 1 1.85 . . . . . . . . . . . 4131 1 251 . 1 1 25 25 LEU HB3 H 1 0.72 . . . . . . . . . . . 4131 1 252 . 1 1 25 25 LEU HG H 1 1.13 . . . . . . . . . . . 4131 1 253 . 1 1 25 25 LEU HD11 H 1 0.71 . . . . . . . . . . . 4131 1 254 . 1 1 25 25 LEU HD12 H 1 0.71 . . . . . . . . . . . 4131 1 255 . 1 1 25 25 LEU HD13 H 1 0.71 . . . . . . . . . . . 4131 1 256 . 1 1 25 25 LEU HD21 H 1 -0.5 . . . . . . . . . . . 4131 1 257 . 1 1 25 25 LEU HD22 H 1 -0.5 . . . . . . . . . . . 4131 1 258 . 1 1 25 25 LEU HD23 H 1 -0.5 . . . . . . . . . . . 4131 1 259 . 1 1 25 25 LEU C C 13 175.68 . . . . . . . . . . . 4131 1 260 . 1 1 25 25 LEU CA C 13 53.83 . . . . . . . . . . . 4131 1 261 . 1 1 25 25 LEU CB C 13 44.37 . . . . . . . . . . . 4131 1 262 . 1 1 25 25 LEU CG C 13 25.84 . . . . . . . . . . . 4131 1 263 . 1 1 25 25 LEU CD1 C 13 25.84 . . . . . . . . . . . 4131 1 264 . 1 1 25 25 LEU CD2 C 13 23.74 . . . . . . . . . . . 4131 1 265 . 1 1 25 25 LEU N N 15 129.3 . . . . . . . . . . . 4131 1 266 . 1 1 26 26 HIS H H 1 9.52 . . . . . . . . . . . 4131 1 267 . 1 1 26 26 HIS HA H 1 4.02 . . . . . . . . . . . 4131 1 268 . 1 1 26 26 HIS HB2 H 1 4.03 . . . . . . . . . . . 4131 1 269 . 1 1 26 26 HIS C C 13 174.67 . . . . . . . . . . . 4131 1 270 . 1 1 26 26 HIS CA C 13 56.68 . . . . . . . . . . . 4131 1 271 . 1 1 26 26 HIS CB C 13 27.53 . . . . . . . . . . . 4131 1 272 . 1 1 26 26 HIS N N 15 131.3 . . . . . . . . . . . 4131 1 273 . 1 1 27 27 HIS H H 1 8.77 . . . . . . . . . . . 4131 1 274 . 1 1 27 27 HIS HA H 1 4.06 . . . . . . . . . . . 4131 1 275 . 1 1 27 27 HIS HB2 H 1 2.69 . . . . . . . . . . . 4131 1 276 . 1 1 27 27 HIS HB3 H 1 2.94 . . . . . . . . . . . 4131 1 277 . 1 1 27 27 HIS C C 13 173.33 . . . . . . . . . . . 4131 1 278 . 1 1 27 27 HIS CA C 13 57 . . . . . . . . . . . 4131 1 279 . 1 1 27 27 HIS CB C 13 43.32 . . . . . . . . . . . 4131 1 280 . 1 1 27 27 HIS N N 15 114.6 . . . . . . . . . . . 4131 1 281 . 1 1 28 28 LYS H H 1 8.41 . . . . . . . . . . . 4131 1 282 . 1 1 28 28 LYS HA H 1 4.96 . . . . . . . . . . . 4131 1 283 . 1 1 28 28 LYS HB2 H 1 2.33 . . . . . . . . . . . 4131 1 284 . 1 1 28 28 LYS HG2 H 1 1.61 . . . . . . . . . . . 4131 1 285 . 1 1 28 28 LYS HD2 H 1 1.52 . . . . . . . . . . . 4131 1 286 . 1 1 28 28 LYS HE2 H 1 3.07 . . . . . . . . . . . 4131 1 287 . 1 1 28 28 LYS C C 13 173.66 . . . . . . . . . . . 4131 1 288 . 1 1 28 28 LYS CA C 13 55.73 . . . . . . . . . . . 4131 1 289 . 1 1 28 28 LYS CB C 13 34.26 . . . . . . . . . . . 4131 1 290 . 1 1 28 28 LYS CG C 13 26.26 . . . . . . . . . . . 4131 1 291 . 1 1 28 28 LYS CD C 13 26.26 . . . . . . . . . . . 4131 1 292 . 1 1 28 28 LYS N N 15 128.4 . . . . . . . . . . . 4131 1 293 . 1 1 29 29 VAL H H 1 8.49 . . . . . . . . . . . 4131 1 294 . 1 1 29 29 VAL HA H 1 4.49 . . . . . . . . . . . 4131 1 295 . 1 1 29 29 VAL HB H 1 1.24 . . . . . . . . . . . 4131 1 296 . 1 1 29 29 VAL HG11 H 1 0.76 . . . . . . . . . . . 4131 1 297 . 1 1 29 29 VAL HG12 H 1 0.76 . . . . . . . . . . . 4131 1 298 . 1 1 29 29 VAL HG13 H 1 0.76 . . . . . . . . . . . 4131 1 299 . 1 1 29 29 VAL HG21 H 1 0.28 . . . . . . . . . . . 4131 1 300 . 1 1 29 29 VAL HG22 H 1 0.28 . . . . . . . . . . . 4131 1 301 . 1 1 29 29 VAL HG23 H 1 0.28 . . . . . . . . . . . 4131 1 302 . 1 1 29 29 VAL C C 13 173.66 . . . . . . . . . . . 4131 1 303 . 1 1 29 29 VAL CA C 13 62.65 . . . . . . . . . . . 4131 1 304 . 1 1 29 29 VAL CB C 13 32.79 . . . . . . . . . . . 4131 1 305 . 1 1 29 29 VAL CG1 C 13 22.48 . . . . . . . . . . . 4131 1 306 . 1 1 29 29 VAL CG2 C 13 22.48 . . . . . . . . . . . 4131 1 307 . 1 1 29 29 VAL N N 15 127.6 . . . . . . . . . . . 4131 1 308 . 1 1 30 30 TYR H H 1 9.26 . . . . . . . . . . . 4131 1 309 . 1 1 30 30 TYR HA H 1 4.87 . . . . . . . . . . . 4131 1 310 . 1 1 30 30 TYR HB2 H 1 3.08 . . . . . . . . . . . 4131 1 311 . 1 1 30 30 TYR HB3 H 1 2.58 . . . . . . . . . . . 4131 1 312 . 1 1 30 30 TYR C C 13 175.01 . . . . . . . . . . . 4131 1 313 . 1 1 30 30 TYR CA C 13 56.36 . . . . . . . . . . . 4131 1 314 . 1 1 30 30 TYR CB C 13 40.36 . . . . . . . . . . . 4131 1 315 . 1 1 30 30 TYR N N 15 133.3 . . . . . . . . . . . 4131 1 316 . 1 1 31 31 ASP H H 1 8.35 . . . . . . . . . . . 4131 1 317 . 1 1 31 31 ASP HA H 1 5.23 . . . . . . . . . . . 4131 1 318 . 1 1 31 31 ASP HB2 H 1 3.05 . . . . . . . . . . . 4131 1 319 . 1 1 31 31 ASP HB3 H 1 2.55 . . . . . . . . . . . 4131 1 320 . 1 1 31 31 ASP C C 13 175.33 . . . . . . . . . . . 4131 1 321 . 1 1 31 31 ASP CA C 13 52.99 . . . . . . . . . . . 4131 1 322 . 1 1 31 31 ASP CB C 13 42.26 . . . . . . . . . . . 4131 1 323 . 1 1 31 31 ASP N N 15 126.5 . . . . . . . . . . . 4131 1 324 . 1 1 32 32 LEU H H 1 8.77 . . . . . . . . . . . 4131 1 325 . 1 1 32 32 LEU HA H 1 4.07 . . . . . . . . . . . 4131 1 326 . 1 1 32 32 LEU HB2 H 1 1.84 . . . . . . . . . . . 4131 1 327 . 1 1 32 32 LEU HB3 H 1 1.16 . . . . . . . . . . . 4131 1 328 . 1 1 32 32 LEU HG H 1 1.89 . . . . . . . . . . . 4131 1 329 . 1 1 32 32 LEU HD11 H 1 1.14 . . . . . . . . . . . 4131 1 330 . 1 1 32 32 LEU HD12 H 1 1.14 . . . . . . . . . . . 4131 1 331 . 1 1 32 32 LEU HD13 H 1 1.14 . . . . . . . . . . . 4131 1 332 . 1 1 32 32 LEU HD21 H 1 1.02 . . . . . . . . . . . 4131 1 333 . 1 1 32 32 LEU HD22 H 1 1.02 . . . . . . . . . . . 4131 1 334 . 1 1 32 32 LEU HD23 H 1 1.02 . . . . . . . . . . . 4131 1 335 . 1 1 32 32 LEU C C 13 172.99 . . . . . . . . . . . 4131 1 336 . 1 1 32 32 LEU CB C 13 43.52 . . . . . . . . . . . 4131 1 337 . 1 1 32 32 LEU CG C 13 26.26 . . . . . . . . . . . 4131 1 338 . 1 1 32 32 LEU N N 15 129.9 . . . . . . . . . . . 4131 1 339 . 1 1 33 33 THR H H 1 8.63 . . . . . . . . . . . 4131 1 340 . 1 1 33 33 THR HA H 1 3.57 . . . . . . . . . . . 4131 1 341 . 1 1 33 33 THR HB H 1 4.28 . . . . . . . . . . . 4131 1 342 . 1 1 33 33 THR HG21 H 1 1.33 . . . . . . . . . . . 4131 1 343 . 1 1 33 33 THR HG22 H 1 1.33 . . . . . . . . . . . 4131 1 344 . 1 1 33 33 THR HG23 H 1 1.33 . . . . . . . . . . . 4131 1 345 . 1 1 33 33 THR C C 13 176.35 . . . . . . . . . . . 4131 1 346 . 1 1 33 33 THR CA C 13 69.19 . . . . . . . . . . . 4131 1 347 . 1 1 33 33 THR CB C 13 69.19 . . . . . . . . . . . 4131 1 348 . 1 1 33 33 THR CG2 C 13 21.43 . . . . . . . . . . . 4131 1 349 . 1 1 33 33 THR N N 15 128.5 . . . . . . . . . . . 4131 1 350 . 1 1 34 34 LYS H H 1 9.12 . . . . . . . . . . . 4131 1 351 . 1 1 34 34 LYS HA H 1 4.28 . . . . . . . . . . . 4131 1 352 . 1 1 34 34 LYS HB2 H 1 1.9 . . . . . . . . . . . 4131 1 353 . 1 1 34 34 LYS HB3 H 1 2.12 . . . . . . . . . . . 4131 1 354 . 1 1 34 34 LYS HG2 H 1 1.42 . . . . . . . . . . . 4131 1 355 . 1 1 34 34 LYS HD2 H 1 1.7 . . . . . . . . . . . 4131 1 356 . 1 1 34 34 LYS HE2 H 1 3.02 . . . . . . . . . . . 4131 1 357 . 1 1 34 34 LYS C C 13 176.35 . . . . . . . . . . . 4131 1 358 . 1 1 34 34 LYS CA C 13 57.42 . . . . . . . . . . . 4131 1 359 . 1 1 34 34 LYS CB C 13 31.95 . . . . . . . . . . . 4131 1 360 . 1 1 34 34 LYS CG C 13 25.42 . . . . . . . . . . . 4131 1 361 . 1 1 34 34 LYS N N 15 123.5 . . . . . . . . . . . 4131 1 362 . 1 1 35 35 PHE H H 1 7.69 . . . . . . . . . . . 4131 1 363 . 1 1 35 35 PHE HA H 1 4.37 . . . . . . . . . . . 4131 1 364 . 1 1 35 35 PHE HB2 H 1 2.37 . . . . . . . . . . . 4131 1 365 . 1 1 35 35 PHE HB3 H 1 2.12 . . . . . . . . . . . 4131 1 366 . 1 1 35 35 PHE HD2 H 1 6.55 . . . . . . . . . . . 4131 1 367 . 1 1 35 35 PHE HE1 H 1 6.97 . . . . . . . . . . . 4131 1 368 . 1 1 35 35 PHE HZ H 1 6.23 . . . . . . . . . . . 4131 1 369 . 1 1 35 35 PHE C C 13 175.34 . . . . . . . . . . . 4131 1 370 . 1 1 35 35 PHE CA C 13 56.68 . . . . . . . . . . . 4131 1 371 . 1 1 35 35 PHE CB C 13 41 . . . . . . . . . . . 4131 1 372 . 1 1 35 35 PHE N N 15 125.9 . . . . . . . . . . . 4131 1 373 . 1 1 36 36 LEU H H 1 6.94 . . . . . . . . . . . 4131 1 374 . 1 1 36 36 LEU HA H 1 2.99 . . . . . . . . . . . 4131 1 375 . 1 1 36 36 LEU HB2 H 1 1.58 . . . . . . . . . . . 4131 1 376 . 1 1 36 36 LEU HB3 H 1 1.06 . . . . . . . . . . . 4131 1 377 . 1 1 36 36 LEU HG H 1 1.81 . . . . . . . . . . . 4131 1 378 . 1 1 36 36 LEU HD11 H 1 0.82 . . . . . . . . . . . 4131 1 379 . 1 1 36 36 LEU HD12 H 1 0.82 . . . . . . . . . . . 4131 1 380 . 1 1 36 36 LEU HD13 H 1 0.82 . . . . . . . . . . . 4131 1 381 . 1 1 36 36 LEU HD21 H 1 0.52 . . . . . . . . . . . 4131 1 382 . 1 1 36 36 LEU HD22 H 1 0.52 . . . . . . . . . . . 4131 1 383 . 1 1 36 36 LEU HD23 H 1 0.52 . . . . . . . . . . . 4131 1 384 . 1 1 36 36 LEU C C 13 177.02 . . . . . . . . . . . 4131 1 385 . 1 1 36 36 LEU CA C 13 59.09 . . . . . . . . . . . 4131 1 386 . 1 1 36 36 LEU CB C 13 42.26 . . . . . . . . . . . 4131 1 387 . 1 1 36 36 LEU CG C 13 26.26 . . . . . . . . . . . 4131 1 388 . 1 1 36 36 LEU CD1 C 13 24.16 . . . . . . . . . . . 4131 1 389 . 1 1 36 36 LEU CD2 C 13 24.16 . . . . . . . . . . . 4131 1 390 . 1 1 36 36 LEU N N 15 124.1 . . . . . . . . . . . 4131 1 391 . 1 1 37 37 GLU H H 1 7.67 . . . . . . . . . . . 4131 1 392 . 1 1 37 37 GLU HA H 1 4.02 . . . . . . . . . . . 4131 1 393 . 1 1 37 37 GLU HB2 H 1 1.88 . . . . . . . . . . . 4131 1 394 . 1 1 37 37 GLU HB3 H 1 1.76 . . . . . . . . . . . 4131 1 395 . 1 1 37 37 GLU HG2 H 1 2.07 . . . . . . . . . . . 4131 1 396 . 1 1 37 37 GLU C C 13 176.02 . . . . . . . . . . . 4131 1 397 . 1 1 37 37 GLU CA C 13 57.41 . . . . . . . . . . . 4131 1 398 . 1 1 37 37 GLU CB C 13 29.63 . . . . . . . . . . . 4131 1 399 . 1 1 37 37 GLU CG C 13 36.58 . . . . . . . . . . . 4131 1 400 . 1 1 37 37 GLU N N 15 117.6 . . . . . . . . . . . 4131 1 401 . 1 1 38 38 GLU H H 1 7.02 . . . . . . . . . . . 4131 1 402 . 1 1 38 38 GLU HA H 1 4 . . . . . . . . . . . 4131 1 403 . 1 1 38 38 GLU HB2 H 1 2.07 . . . . . . . . . . . 4131 1 404 . 1 1 38 38 GLU HB3 H 1 1.64 . . . . . . . . . . . 4131 1 405 . 1 1 38 38 GLU C C 13 176.02 . . . . . . . . . . . 4131 1 406 . 1 1 38 38 GLU CA C 13 54.68 . . . . . . . . . . . 4131 1 407 . 1 1 38 38 GLU CB C 13 30.9 . . . . . . . . . . . 4131 1 408 . 1 1 38 38 GLU N N 15 123.1 . . . . . . . . . . . 4131 1 409 . 1 1 39 39 HIS H H 1 5.91 . . . . . . . . . . . 4131 1 410 . 1 1 39 39 HIS HA H 1 2.5 . . . . . . . . . . . 4131 1 411 . 1 1 39 39 HIS HB2 H 1 0.85 . . . . . . . . . . . 4131 1 412 . 1 1 39 39 HIS HB3 H 1 0.56 . . . . . . . . . . . 4131 1 413 . 1 1 39 39 HIS C C 13 175.2 . . . . . . . . . . . 4131 1 414 . 1 1 39 39 HIS CA C 13 52.15 . . . . . . . . . . . 4131 1 415 . 1 1 39 39 HIS CB C 13 27.74 . . . . . . . . . . . 4131 1 416 . 1 1 39 39 HIS N N 15 126.7 . . . . . . . . . . . 4131 1 417 . 1 1 40 40 PRO HA H 1 3.59 . . . . . . . . . . . 4131 1 418 . 1 1 40 40 PRO HB2 H 1 1.63 . . . . . . . . . . . 4131 1 419 . 1 1 40 40 PRO HG2 H 1 1.67 . . . . . . . . . . . 4131 1 420 . 1 1 40 40 PRO HD2 H 1 3.74 . . . . . . . . . . . 4131 1 421 . 1 1 40 40 PRO HD3 H 1 1.28 . . . . . . . . . . . 4131 1 422 . 1 1 40 40 PRO C C 13 176.02 . . . . . . . . . . . 4131 1 423 . 1 1 40 40 PRO CA C 13 63.83 . . . . . . . . . . . 4131 1 424 . 1 1 40 40 PRO CB C 13 32.47 . . . . . . . . . . . 4131 1 425 . 1 1 41 41 GLY H H 1 1.1 . . . . . . . . . . . 4131 1 426 . 1 1 41 41 GLY HA2 H 1 3.39 . . . . . . . . . . . 4131 1 427 . 1 1 41 41 GLY HA3 H 1 0.38 . . . . . . . . . . . 4131 1 428 . 1 1 41 41 GLY C C 13 172.32 . . . . . . . . . . . 4131 1 429 . 1 1 41 41 GLY CA C 13 44.57 . . . . . . . . . . . 4131 1 430 . 1 1 41 41 GLY N N 15 101.8 . . . . . . . . . . . 4131 1 431 . 1 1 42 42 GLY H H 1 6.15 . . . . . . . . . . . 4131 1 432 . 1 1 42 42 GLY HA2 H 1 3.98 . . . . . . . . . . . 4131 1 433 . 1 1 42 42 GLY HA3 H 1 3.4 . . . . . . . . . . . 4131 1 434 . 1 1 42 42 GLY C C 13 173.66 . . . . . . . . . . . 4131 1 435 . 1 1 42 42 GLY CA C 13 43.73 . . . . . . . . . . . 4131 1 436 . 1 1 42 42 GLY N N 15 113.1 . . . . . . . . . . . 4131 1 437 . 1 1 43 43 GLU H H 1 8.15 . . . . . . . . . . . 4131 1 438 . 1 1 43 43 GLU HA H 1 3.58 . . . . . . . . . . . 4131 1 439 . 1 1 43 43 GLU HB2 H 1 1.73 . . . . . . . . . . . 4131 1 440 . 1 1 43 43 GLU HB3 H 1 1.65 . . . . . . . . . . . 4131 1 441 . 1 1 43 43 GLU HG2 H 1 1.91 . . . . . . . . . . . 4131 1 442 . 1 1 43 43 GLU C C 13 177.88 . . . . . . . . . . . 4131 1 443 . 1 1 43 43 GLU CA C 13 57.83 . . . . . . . . . . . 4131 1 444 . 1 1 43 43 GLU CB C 13 30.68 . . . . . . . . . . . 4131 1 445 . 1 1 43 43 GLU N N 15 124.5 . . . . . . . . . . . 4131 1 446 . 1 1 44 44 GLU H H 1 8.37 . . . . . . . . . . . 4131 1 447 . 1 1 44 44 GLU HA H 1 3.73 . . . . . . . . . . . 4131 1 448 . 1 1 44 44 GLU HB2 H 1 1.95 . . . . . . . . . . . 4131 1 449 . 1 1 44 44 GLU HB3 H 1 1.63 . . . . . . . . . . . 4131 1 450 . 1 1 44 44 GLU HG2 H 1 2.27 . . . . . . . . . . . 4131 1 451 . 1 1 44 44 GLU HG3 H 1 2.23 . . . . . . . . . . . 4131 1 452 . 1 1 44 44 GLU C C 13 179.38 . . . . . . . . . . . 4131 1 453 . 1 1 44 44 GLU CA C 13 61.62 . . . . . . . . . . . 4131 1 454 . 1 1 44 44 GLU CB C 13 29.42 . . . . . . . . . . . 4131 1 455 . 1 1 44 44 GLU CG C 13 36.58 . . . . . . . . . . . 4131 1 456 . 1 1 44 44 GLU N N 15 128.3 . . . . . . . . . . . 4131 1 457 . 1 1 45 45 VAL H H 1 8.18 . . . . . . . . . . . 4131 1 458 . 1 1 45 45 VAL HA H 1 4.16 . . . . . . . . . . . 4131 1 459 . 1 1 45 45 VAL HB H 1 2.57 . . . . . . . . . . . 4131 1 460 . 1 1 45 45 VAL HG11 H 1 0.99 . . . . . . . . . . . 4131 1 461 . 1 1 45 45 VAL HG12 H 1 0.99 . . . . . . . . . . . 4131 1 462 . 1 1 45 45 VAL HG13 H 1 0.99 . . . . . . . . . . . 4131 1 463 . 1 1 45 45 VAL HG21 H 1 0.87 . . . . . . . . . . . 4131 1 464 . 1 1 45 45 VAL HG22 H 1 0.87 . . . . . . . . . . . 4131 1 465 . 1 1 45 45 VAL HG23 H 1 0.87 . . . . . . . . . . . 4131 1 466 . 1 1 45 45 VAL C C 13 177.02 . . . . . . . . . . . 4131 1 467 . 1 1 45 45 VAL CA C 13 63.93 . . . . . . . . . . . 4131 1 468 . 1 1 45 45 VAL CB C 13 31.31 . . . . . . . . . . . 4131 1 469 . 1 1 45 45 VAL CG1 C 13 21.87 . . . . . . . . . . . 4131 1 470 . 1 1 45 45 VAL CG2 C 13 21.01 . . . . . . . . . . . 4131 1 471 . 1 1 45 45 VAL N N 15 119.1 . . . . . . . . . . . 4131 1 472 . 1 1 46 46 LEU H H 1 6.13 . . . . . . . . . . . 4131 1 473 . 1 1 46 46 LEU HA H 1 3.92 . . . . . . . . . . . 4131 1 474 . 1 1 46 46 LEU HB2 H 1 1.49 . . . . . . . . . . . 4131 1 475 . 1 1 46 46 LEU HB3 H 1 0.62 . . . . . . . . . . . 4131 1 476 . 1 1 46 46 LEU HG H 1 0.25 . . . . . . . . . . . 4131 1 477 . 1 1 46 46 LEU HD11 H 1 -0.6 . . . . . . . . . . . 4131 1 478 . 1 1 46 46 LEU HD12 H 1 -0.6 . . . . . . . . . . . 4131 1 479 . 1 1 46 46 LEU HD13 H 1 -0.6 . . . . . . . . . . . 4131 1 480 . 1 1 46 46 LEU C C 13 178.38 . . . . . . . . . . . 4131 1 481 . 1 1 46 46 LEU CA C 13 56.36 . . . . . . . . . . . 4131 1 482 . 1 1 46 46 LEU CB C 13 41.22 . . . . . . . . . . . 4131 1 483 . 1 1 46 46 LEU CG C 13 25.42 . . . . . . . . . . . 4131 1 484 . 1 1 46 46 LEU CD1 C 13 25.21 . . . . . . . . . . . 4131 1 485 . 1 1 46 46 LEU N N 15 123.6 . . . . . . . . . . . 4131 1 486 . 1 1 47 47 ARG H H 1 7.92 . . . . . . . . . . . 4131 1 487 . 1 1 47 47 ARG HA H 1 3.78 . . . . . . . . . . . 4131 1 488 . 1 1 47 47 ARG HB2 H 1 1.78 . . . . . . . . . . . 4131 1 489 . 1 1 47 47 ARG HB3 H 1 1.9 . . . . . . . . . . . 4131 1 490 . 1 1 47 47 ARG HG2 H 1 1.49 . . . . . . . . . . . 4131 1 491 . 1 1 47 47 ARG HE H 1 3.07 . . . . . . . . . . . 4131 1 492 . 1 1 47 47 ARG C C 13 180.05 . . . . . . . . . . . 4131 1 493 . 1 1 47 47 ARG CA C 13 59.94 . . . . . . . . . . . 4131 1 494 . 1 1 47 47 ARG CB C 13 29.9 . . . . . . . . . . . 4131 1 495 . 1 1 47 47 ARG N N 15 124.8 . . . . . . . . . . . 4131 1 496 . 1 1 48 48 GLU H H 1 8.02 . . . . . . . . . . . 4131 1 497 . 1 1 48 48 GLU HA H 1 4.12 . . . . . . . . . . . 4131 1 498 . 1 1 48 48 GLU HB2 H 1 2.37 . . . . . . . . . . . 4131 1 499 . 1 1 48 48 GLU HB3 H 1 2.2 . . . . . . . . . . . 4131 1 500 . 1 1 48 48 GLU HG2 H 1 2.48 . . . . . . . . . . . 4131 1 501 . 1 1 48 48 GLU C C 13 177.7 . . . . . . . . . . . 4131 1 502 . 1 1 48 48 GLU CA C 13 58.25 . . . . . . . . . . . 4131 1 503 . 1 1 48 48 GLU CB C 13 30.26 . . . . . . . . . . . 4131 1 504 . 1 1 48 48 GLU CG C 13 30.26 . . . . . . . . . . . 4131 1 505 . 1 1 48 48 GLU N N 15 123 . . . . . . . . . . . 4131 1 506 . 1 1 49 49 GLN H H 1 7.27 . . . . . . . . . . . 4131 1 507 . 1 1 49 49 GLN HA H 1 4.59 . . . . . . . . . . . 4131 1 508 . 1 1 49 49 GLN HB2 H 1 2.01 . . . . . . . . . . . 4131 1 509 . 1 1 49 49 GLN C C 13 175.33 . . . . . . . . . . . 4131 1 510 . 1 1 49 49 GLN CA C 13 54.33 . . . . . . . . . . . 4131 1 511 . 1 1 49 49 GLN CB C 13 29.33 . . . . . . . . . . . 4131 1 512 . 1 1 49 49 GLN N N 15 120.4 . . . . . . . . . . . 4131 1 513 . 1 1 50 50 ALA H H 1 7.21 . . . . . . . . . . . 4131 1 514 . 1 1 50 50 ALA HA H 1 4.27 . . . . . . . . . . . 4131 1 515 . 1 1 50 50 ALA HB1 H 1 1.69 . . . . . . . . . . . 4131 1 516 . 1 1 50 50 ALA HB2 H 1 1.69 . . . . . . . . . . . 4131 1 517 . 1 1 50 50 ALA HB3 H 1 1.69 . . . . . . . . . . . 4131 1 518 . 1 1 50 50 ALA C C 13 178.03 . . . . . . . . . . . 4131 1 519 . 1 1 50 50 ALA CA C 13 53.62 . . . . . . . . . . . 4131 1 520 . 1 1 50 50 ALA CB C 13 21.01 . . . . . . . . . . . 4131 1 521 . 1 1 50 50 ALA N N 15 127.7 . . . . . . . . . . . 4131 1 522 . 1 1 51 51 GLY H H 1 9.67 . . . . . . . . . . . 4131 1 523 . 1 1 51 51 GLY HA2 H 1 4.04 . . . . . . . . . . . 4131 1 524 . 1 1 51 51 GLY HA3 H 1 3.82 . . . . . . . . . . . 4131 1 525 . 1 1 51 51 GLY C C 13 173.33 . . . . . . . . . . . 4131 1 526 . 1 1 51 51 GLY CA C 13 46.05 . . . . . . . . . . . 4131 1 527 . 1 1 51 51 GLY N N 15 115.7 . . . . . . . . . . . 4131 1 528 . 1 1 52 52 GLY H H 1 7.65 . . . . . . . . . . . 4131 1 529 . 1 1 52 52 GLY HA2 H 1 4.43 . . . . . . . . . . . 4131 1 530 . 1 1 52 52 GLY HA3 H 1 3.95 . . . . . . . . . . . 4131 1 531 . 1 1 52 52 GLY C C 13 171.99 . . . . . . . . . . . 4131 1 532 . 1 1 52 52 GLY CA C 13 44.78 . . . . . . . . . . . 4131 1 533 . 1 1 52 52 GLY N N 15 111.1 . . . . . . . . . . . 4131 1 534 . 1 1 53 53 ASP H H 1 8.66 . . . . . . . . . . . 4131 1 535 . 1 1 53 53 ASP HA H 1 5.23 . . . . . . . . . . . 4131 1 536 . 1 1 53 53 ASP HB2 H 1 3.02 . . . . . . . . . . . 4131 1 537 . 1 1 53 53 ASP HB3 H 1 2.49 . . . . . . . . . . . 4131 1 538 . 1 1 53 53 ASP C C 13 176.35 . . . . . . . . . . . 4131 1 539 . 1 1 53 53 ASP CA C 13 54.47 . . . . . . . . . . . 4131 1 540 . 1 1 53 53 ASP CB C 13 42.27 . . . . . . . . . . . 4131 1 541 . 1 1 53 53 ASP N N 15 123.9 . . . . . . . . . . . 4131 1 542 . 1 1 54 54 ALA H H 1 9.26 . . . . . . . . . . . 4131 1 543 . 1 1 54 54 ALA HA H 1 5.26 . . . . . . . . . . . 4131 1 544 . 1 1 54 54 ALA HB1 H 1 1.87 . . . . . . . . . . . 4131 1 545 . 1 1 54 54 ALA HB2 H 1 1.87 . . . . . . . . . . . 4131 1 546 . 1 1 54 54 ALA HB3 H 1 1.87 . . . . . . . . . . . 4131 1 547 . 1 1 54 54 ALA C C 13 176.88 . . . . . . . . . . . 4131 1 548 . 1 1 54 54 ALA CA C 13 51.1 . . . . . . . . . . . 4131 1 549 . 1 1 54 54 ALA CB C 13 22.06 . . . . . . . . . . . 4131 1 550 . 1 1 54 54 ALA N N 15 137.8 . . . . . . . . . . . 4131 1 551 . 1 1 55 55 THR H H 1 8.41 . . . . . . . . . . . 4131 1 552 . 1 1 55 55 THR HA H 1 3.33 . . . . . . . . . . . 4131 1 553 . 1 1 55 55 THR HB H 1 68.14 . . . . . . . . . . . 4131 1 554 . 1 1 55 55 THR HG21 H 1 0.47 . . . . . . . . . . . 4131 1 555 . 1 1 55 55 THR HG22 H 1 0.47 . . . . . . . . . . . 4131 1 556 . 1 1 55 55 THR HG23 H 1 0.47 . . . . . . . . . . . 4131 1 557 . 1 1 55 55 THR C C 13 175.33 . . . . . . . . . . . 4131 1 558 . 1 1 55 55 THR CA C 13 69.19 . . . . . . . . . . . 4131 1 559 . 1 1 55 55 THR CB C 13 68.14 . . . . . . . . . . . 4131 1 560 . 1 1 55 55 THR CG2 C 13 20.38 . . . . . . . . . . . 4131 1 561 . 1 1 55 55 THR N N 15 124 . . . . . . . . . . . 4131 1 562 . 1 1 56 56 GLU H H 1 8.73 . . . . . . . . . . . 4131 1 563 . 1 1 56 56 GLU HA H 1 3.87 . . . . . . . . . . . 4131 1 564 . 1 1 56 56 GLU HB2 H 1 2.23 . . . . . . . . . . . 4131 1 565 . 1 1 56 56 GLU HB3 H 1 2 . . . . . . . . . . . 4131 1 566 . 1 1 56 56 GLU HG2 H 1 2.29 . . . . . . . . . . . 4131 1 567 . 1 1 56 56 GLU C C 13 178.37 . . . . . . . . . . . 4131 1 568 . 1 1 56 56 GLU CA C 13 59.73 . . . . . . . . . . . 4131 1 569 . 1 1 56 56 GLU N N 15 125.8 . . . . . . . . . . . 4131 1 570 . 1 1 57 57 ASN H H 1 7.92 . . . . . . . . . . . 4131 1 571 . 1 1 57 57 ASN HA H 1 4.42 . . . . . . . . . . . 4131 1 572 . 1 1 57 57 ASN HB2 H 1 2.85 . . . . . . . . . . . 4131 1 573 . 1 1 57 57 ASN HB3 H 1 2.67 . . . . . . . . . . . 4131 1 574 . 1 1 57 57 ASN C C 13 177.02 . . . . . . . . . . . 4131 1 575 . 1 1 57 57 ASN CA C 13 56.79 . . . . . . . . . . . 4131 1 576 . 1 1 57 57 ASN CB C 13 39.96 . . . . . . . . . . . 4131 1 577 . 1 1 57 57 ASN N N 15 123.6 . . . . . . . . . . . 4131 1 578 . 1 1 58 58 PHE H H 1 8.73 . . . . . . . . . . . 4131 1 579 . 1 1 58 58 PHE HA H 1 3.87 . . . . . . . . . . . 4131 1 580 . 1 1 58 58 PHE HB2 H 1 2.87 . . . . . . . . . . . 4131 1 581 . 1 1 58 58 PHE C C 13 178.7 . . . . . . . . . . . 4131 1 582 . 1 1 58 58 PHE CA C 13 55.11 . . . . . . . . . . . 4131 1 583 . 1 1 58 58 PHE CB C 13 39.75 . . . . . . . . . . . 4131 1 584 . 1 1 58 58 PHE N N 15 126.1 . . . . . . . . . . . 4131 1 585 . 1 1 59 59 GLU H H 1 8.38 . . . . . . . . . . . 4131 1 586 . 1 1 59 59 GLU HA H 1 3.83 . . . . . . . . . . . 4131 1 587 . 1 1 59 59 GLU HB2 H 1 1.89 . . . . . . . . . . . 4131 1 588 . 1 1 59 59 GLU HG2 H 1 2.7 . . . . . . . . . . . 4131 1 589 . 1 1 59 59 GLU C C 13 179.38 . . . . . . . . . . . 4131 1 590 . 1 1 59 59 GLU CA C 13 57.63 . . . . . . . . . . . 4131 1 591 . 1 1 59 59 GLU CB C 13 32.37 . . . . . . . . . . . 4131 1 592 . 1 1 59 59 GLU N N 15 124.8 . . . . . . . . . . . 4131 1 593 . 1 1 60 60 ASP H H 1 8.22 . . . . . . . . . . . 4131 1 594 . 1 1 60 60 ASP HA H 1 4.23 . . . . . . . . . . . 4131 1 595 . 1 1 60 60 ASP HB2 H 1 2.79 . . . . . . . . . . . 4131 1 596 . 1 1 60 60 ASP HB3 H 1 2.58 . . . . . . . . . . . 4131 1 597 . 1 1 60 60 ASP C C 13 177.7 . . . . . . . . . . . 4131 1 598 . 1 1 60 60 ASP CA C 13 56.78 . . . . . . . . . . . 4131 1 599 . 1 1 60 60 ASP CB C 13 41 . . . . . . . . . . . 4131 1 600 . 1 1 60 60 ASP N N 15 127.5 . . . . . . . . . . . 4131 1 601 . 1 1 61 61 VAL H H 1 6.57 . . . . . . . . . . . 4131 1 602 . 1 1 61 61 VAL HA H 1 3.26 . . . . . . . . . . . 4131 1 603 . 1 1 61 61 VAL HB H 1 0.22 . . . . . . . . . . . 4131 1 604 . 1 1 61 61 VAL HG11 H 1 0.79 . . . . . . . . . . . 4131 1 605 . 1 1 61 61 VAL HG12 H 1 0.79 . . . . . . . . . . . 4131 1 606 . 1 1 61 61 VAL HG13 H 1 0.79 . . . . . . . . . . . 4131 1 607 . 1 1 61 61 VAL HG21 H 1 -1.19 . . . . . . . . . . . 4131 1 608 . 1 1 61 61 VAL HG22 H 1 -1.19 . . . . . . . . . . . 4131 1 609 . 1 1 61 61 VAL HG23 H 1 -1.19 . . . . . . . . . . . 4131 1 610 . 1 1 61 61 VAL C C 13 176.35 . . . . . . . . . . . 4131 1 611 . 1 1 61 61 VAL CA C 13 63.72 . . . . . . . . . . . 4131 1 612 . 1 1 61 61 VAL CB C 13 32.16 . . . . . . . . . . . 4131 1 613 . 1 1 61 61 VAL CG1 C 13 22.69 . . . . . . . . . . . 4131 1 614 . 1 1 61 61 VAL CG2 C 13 18.69 . . . . . . . . . . . 4131 1 615 . 1 1 61 61 VAL N N 15 122.9 . . . . . . . . . . . 4131 1 616 . 1 1 62 62 GLY H H 1 6.56 . . . . . . . . . . . 4131 1 617 . 1 1 62 62 GLY HA2 H 1 3.39 . . . . . . . . . . . 4131 1 618 . 1 1 62 62 GLY HA3 H 1 3.2 . . . . . . . . . . . 4131 1 619 . 1 1 62 62 GLY C C 13 174 . . . . . . . . . . . 4131 1 620 . 1 1 62 62 GLY CA C 13 46.05 . . . . . . . . . . . 4131 1 621 . 1 1 62 62 GLY N N 15 112 . . . . . . . . . . . 4131 1 622 . 1 1 63 63 HIS H H 1 5.96 . . . . . . . . . . . 4131 1 623 . 1 1 63 63 HIS HA H 1 2.58 . . . . . . . . . . . 4131 1 624 . 1 1 63 63 HIS HB2 H 1 1.04 . . . . . . . . . . . 4131 1 625 . 1 1 63 63 HIS HB3 H 1 0.33 . . . . . . . . . . . 4131 1 626 . 1 1 63 63 HIS C C 13 175.68 . . . . . . . . . . . 4131 1 627 . 1 1 63 63 HIS CA C 13 57.83 . . . . . . . . . . . 4131 1 628 . 1 1 63 63 HIS CB C 13 27.74 . . . . . . . . . . . 4131 1 629 . 1 1 63 63 HIS N N 15 122.8 . . . . . . . . . . . 4131 1 630 . 1 1 64 64 SER H H 1 9.69 . . . . . . . . . . . 4131 1 631 . 1 1 64 64 SER HA H 1 4.07 . . . . . . . . . . . 4131 1 632 . 1 1 64 64 SER HB2 H 1 4.27 . . . . . . . . . . . 4131 1 633 . 1 1 64 64 SER C C 13 175.34 . . . . . . . . . . . 4131 1 634 . 1 1 64 64 SER CA C 13 59.52 . . . . . . . . . . . 4131 1 635 . 1 1 64 64 SER CB C 13 64.77 . . . . . . . . . . . 4131 1 636 . 1 1 64 64 SER N N 15 128.7 . . . . . . . . . . . 4131 1 637 . 1 1 65 65 THR H H 1 8.72 . . . . . . . . . . . 4131 1 638 . 1 1 65 65 THR HA H 1 3.83 . . . . . . . . . . . 4131 1 639 . 1 1 65 65 THR HB H 1 4.23 . . . . . . . . . . . 4131 1 640 . 1 1 65 65 THR HG21 H 1 1.27 . . . . . . . . . . . 4131 1 641 . 1 1 65 65 THR HG22 H 1 1.27 . . . . . . . . . . . 4131 1 642 . 1 1 65 65 THR HG23 H 1 1.27 . . . . . . . . . . . 4131 1 643 . 1 1 65 65 THR C C 13 177.02 . . . . . . . . . . . 4131 1 644 . 1 1 65 65 THR CA C 13 68.14 . . . . . . . . . . . 4131 1 645 . 1 1 65 65 THR CB C 13 66.59 . . . . . . . . . . . 4131 1 646 . 1 1 65 65 THR CG2 C 13 22.48 . . . . . . . . . . . 4131 1 647 . 1 1 65 65 THR N N 15 125.8 . . . . . . . . . . . 4131 1 648 . 1 1 66 66 ASP H H 1 7.94 . . . . . . . . . . . 4131 1 649 . 1 1 66 66 ASP HA H 1 4.49 . . . . . . . . . . . 4131 1 650 . 1 1 66 66 ASP HB2 H 1 2.86 . . . . . . . . . . . 4131 1 651 . 1 1 66 66 ASP C C 13 179.04 . . . . . . . . . . . 4131 1 652 . 1 1 66 66 ASP CA C 13 57.63 . . . . . . . . . . . 4131 1 653 . 1 1 66 66 ASP CB C 13 39.1 . . . . . . . . . . . 4131 1 654 . 1 1 66 66 ASP N N 15 127.8 . . . . . . . . . . . 4131 1 655 . 1 1 67 67 ALA H H 1 8.56 . . . . . . . . . . . 4131 1 656 . 1 1 67 67 ALA HA H 1 4.74 . . . . . . . . . . . 4131 1 657 . 1 1 67 67 ALA HB1 H 1 1.23 . . . . . . . . . . . 4131 1 658 . 1 1 67 67 ALA HB2 H 1 1.23 . . . . . . . . . . . 4131 1 659 . 1 1 67 67 ALA HB3 H 1 1.23 . . . . . . . . . . . 4131 1 660 . 1 1 67 67 ALA C C 13 180.05 . . . . . . . . . . . 4131 1 661 . 1 1 67 67 ALA CA C 13 56.15 . . . . . . . . . . . 4131 1 662 . 1 1 67 67 ALA CB C 13 19.54 . . . . . . . . . . . 4131 1 663 . 1 1 67 67 ALA N N 15 131.7 . . . . . . . . . . . 4131 1 664 . 1 1 68 68 ARG H H 1 8.01 . . . . . . . . . . . 4131 1 665 . 1 1 68 68 ARG HA H 1 3.67 . . . . . . . . . . . 4131 1 666 . 1 1 68 68 ARG HB2 H 1 1.78 . . . . . . . . . . . 4131 1 667 . 1 1 68 68 ARG C C 13 181.05 . . . . . . . . . . . 4131 1 668 . 1 1 68 68 ARG CA C 13 56.15 . . . . . . . . . . . 4131 1 669 . 1 1 68 68 ARG N N 15 123.5 . . . . . . . . . . . 4131 1 670 . 1 1 69 69 GLU H H 1 8.69 . . . . . . . . . . . 4131 1 671 . 1 1 69 69 GLU HA H 1 4.17 . . . . . . . . . . . 4131 1 672 . 1 1 69 69 GLU HB2 H 1 2.51 . . . . . . . . . . . 4131 1 673 . 1 1 69 69 GLU HG2 H 1 2.44 . . . . . . . . . . . 4131 1 674 . 1 1 69 69 GLU C C 13 179.71 . . . . . . . . . . . 4131 1 675 . 1 1 69 69 GLU CA C 13 58.89 . . . . . . . . . . . 4131 1 676 . 1 1 69 69 GLU CB C 13 29.33 . . . . . . . . . . . 4131 1 677 . 1 1 69 69 GLU N N 15 128.9 . . . . . . . . . . . 4131 1 678 . 1 1 70 70 LEU H H 1 8.47 . . . . . . . . . . . 4131 1 679 . 1 1 70 70 LEU HA H 1 4.46 . . . . . . . . . . . 4131 1 680 . 1 1 70 70 LEU HB2 H 1 2.69 . . . . . . . . . . . 4131 1 681 . 1 1 70 70 LEU HB3 H 1 2.01 . . . . . . . . . . . 4131 1 682 . 1 1 70 70 LEU HG H 1 1.69 . . . . . . . . . . . 4131 1 683 . 1 1 70 70 LEU HD11 H 1 0.91 . . . . . . . . . . . 4131 1 684 . 1 1 70 70 LEU HD12 H 1 0.91 . . . . . . . . . . . 4131 1 685 . 1 1 70 70 LEU HD13 H 1 0.91 . . . . . . . . . . . 4131 1 686 . 1 1 70 70 LEU HD21 H 1 0.67 . . . . . . . . . . . 4131 1 687 . 1 1 70 70 LEU HD22 H 1 0.67 . . . . . . . . . . . 4131 1 688 . 1 1 70 70 LEU HD23 H 1 0.67 . . . . . . . . . . . 4131 1 689 . 1 1 70 70 LEU C C 13 180.72 . . . . . . . . . . . 4131 1 690 . 1 1 70 70 LEU CA C 13 57.85 . . . . . . . . . . . 4131 1 691 . 1 1 70 70 LEU CB C 13 42.65 . . . . . . . . . . . 4131 1 692 . 1 1 70 70 LEU N N 15 129.3 . . . . . . . . . . . 4131 1 693 . 1 1 71 71 SER H H 1 8.68 . . . . . . . . . . . 4131 1 694 . 1 1 71 71 SER HA H 1 4.2 . . . . . . . . . . . 4131 1 695 . 1 1 71 71 SER HB2 H 1 3.96 . . . . . . . . . . . 4131 1 696 . 1 1 71 71 SER C C 13 175.33 . . . . . . . . . . . 4131 1 697 . 1 1 71 71 SER CA C 13 59.52 . . . . . . . . . . . 4131 1 698 . 1 1 71 71 SER CB C 13 59.52 . . . . . . . . . . . 4131 1 699 . 1 1 71 71 SER N N 15 120.8 . . . . . . . . . . . 4131 1 700 . 1 1 72 72 LYS H H 1 7.43 . . . . . . . . . . . 4131 1 701 . 1 1 72 72 LYS HA H 1 4.23 . . . . . . . . . . . 4131 1 702 . 1 1 72 72 LYS HB2 H 1 2.02 . . . . . . . . . . . 4131 1 703 . 1 1 72 72 LYS HG2 H 1 1.8 . . . . . . . . . . . 4131 1 704 . 1 1 72 72 LYS HD2 H 1 1.62 . . . . . . . . . . . 4131 1 705 . 1 1 72 72 LYS HE2 H 1 3.06 . . . . . . . . . . . 4131 1 706 . 1 1 72 72 LYS C C 13 179.04 . . . . . . . . . . . 4131 1 707 . 1 1 72 72 LYS CA C 13 59.09 . . . . . . . . . . . 4131 1 708 . 1 1 72 72 LYS CB C 13 32.79 . . . . . . . . . . . 4131 1 709 . 1 1 72 72 LYS N N 15 127.4 . . . . . . . . . . . 4131 1 710 . 1 1 73 73 THR H H 1 7.94 . . . . . . . . . . . 4131 1 711 . 1 1 73 73 THR HA H 1 3.98 . . . . . . . . . . . 4131 1 712 . 1 1 73 73 THR HB H 1 3.85 . . . . . . . . . . . 4131 1 713 . 1 1 73 73 THR HG21 H 1 0.93 . . . . . . . . . . . 4131 1 714 . 1 1 73 73 THR HG22 H 1 0.93 . . . . . . . . . . . 4131 1 715 . 1 1 73 73 THR HG23 H 1 0.93 . . . . . . . . . . . 4131 1 716 . 1 1 73 73 THR C C 13 175.01 . . . . . . . . . . . 4131 1 717 . 1 1 73 73 THR CA C 13 69.19 . . . . . . . . . . . 4131 1 718 . 1 1 73 73 THR CG2 C 13 21.64 . . . . . . . . . . . 4131 1 719 . 1 1 73 73 THR N N 15 117.9 . . . . . . . . . . . 4131 1 720 . 1 1 74 74 TYR H H 1 7.72 . . . . . . . . . . . 4131 1 721 . 1 1 74 74 TYR HA H 1 4.73 . . . . . . . . . . . 4131 1 722 . 1 1 74 74 TYR HB2 H 1 3.82 . . . . . . . . . . . 4131 1 723 . 1 1 74 74 TYR HB3 H 1 2.83 . . . . . . . . . . . 4131 1 724 . 1 1 74 74 TYR C C 13 174.67 . . . . . . . . . . . 4131 1 725 . 1 1 74 74 TYR CA C 13 58.67 . . . . . . . . . . . 4131 1 726 . 1 1 74 74 TYR CB C 13 39.52 . . . . . . . . . . . 4131 1 727 . 1 1 74 74 TYR N N 15 124.6 . . . . . . . . . . . 4131 1 728 . 1 1 75 75 ILE H H 1 6.98 . . . . . . . . . . . 4131 1 729 . 1 1 75 75 ILE HA H 1 3.67 . . . . . . . . . . . 4131 1 730 . 1 1 75 75 ILE HB H 1 1.56 . . . . . . . . . . . 4131 1 731 . 1 1 75 75 ILE HG12 H 1 0.07 . . . . . . . . . . . 4131 1 732 . 1 1 75 75 ILE HG13 H 1 -0.02 . . . . . . . . . . . 4131 1 733 . 1 1 75 75 ILE HG21 H 1 0.85 . . . . . . . . . . . 4131 1 734 . 1 1 75 75 ILE HG22 H 1 0.85 . . . . . . . . . . . 4131 1 735 . 1 1 75 75 ILE HG23 H 1 0.85 . . . . . . . . . . . 4131 1 736 . 1 1 75 75 ILE HD11 H 1 0.93 . . . . . . . . . . . 4131 1 737 . 1 1 75 75 ILE HD12 H 1 0.93 . . . . . . . . . . . 4131 1 738 . 1 1 75 75 ILE HD13 H 1 0.93 . . . . . . . . . . . 4131 1 739 . 1 1 75 75 ILE C C 13 178.03 . . . . . . . . . . . 4131 1 740 . 1 1 75 75 ILE CA C 13 62.88 . . . . . . . . . . . 4131 1 741 . 1 1 75 75 ILE CB C 13 39.12 . . . . . . . . . . . 4131 1 742 . 1 1 75 75 ILE CG1 C 13 30.05 . . . . . . . . . . . 4131 1 743 . 1 1 75 75 ILE CG2 C 13 57.84 . . . . . . . . . . . 4131 1 744 . 1 1 75 75 ILE CD1 C 13 54.89 . . . . . . . . . . . 4131 1 745 . 1 1 75 75 ILE N N 15 127.4 . . . . . . . . . . . 4131 1 746 . 1 1 76 76 ILE H H 1 8.84 . . . . . . . . . . . 4131 1 747 . 1 1 76 76 ILE HA H 1 4.68 . . . . . . . . . . . 4131 1 748 . 1 1 76 76 ILE HB H 1 1.87 . . . . . . . . . . . 4131 1 749 . 1 1 76 76 ILE HG12 H 1 0.09 . . . . . . . . . . . 4131 1 750 . 1 1 76 76 ILE HG13 H 1 0.32 . . . . . . . . . . . 4131 1 751 . 1 1 76 76 ILE HG21 H 1 0.82 . . . . . . . . . . . 4131 1 752 . 1 1 76 76 ILE HG22 H 1 0.82 . . . . . . . . . . . 4131 1 753 . 1 1 76 76 ILE HG23 H 1 0.82 . . . . . . . . . . . 4131 1 754 . 1 1 76 76 ILE HD11 H 1 -1 . . . . . . . . . . . 4131 1 755 . 1 1 76 76 ILE HD12 H 1 -1 . . . . . . . . . . . 4131 1 756 . 1 1 76 76 ILE HD13 H 1 -1 . . . . . . . . . . . 4131 1 757 . 1 1 76 76 ILE C C 13 176.02 . . . . . . . . . . . 4131 1 758 . 1 1 76 76 ILE CA C 13 60.78 . . . . . . . . . . . 4131 1 759 . 1 1 76 76 ILE CB C 13 39.94 . . . . . . . . . . . 4131 1 760 . 1 1 76 76 ILE CG1 C 13 26.05 . . . . . . . . . . . 4131 1 761 . 1 1 76 76 ILE CG2 C 13 19.12 . . . . . . . . . . . 4131 1 762 . 1 1 76 76 ILE N N 15 126 . . . . . . . . . . . 4131 1 763 . 1 1 77 77 GLY H H 1 7.47 . . . . . . . . . . . 4131 1 764 . 1 1 77 77 GLY HA2 H 1 4.49 . . . . . . . . . . . 4131 1 765 . 1 1 77 77 GLY HA3 H 1 4.17 . . . . . . . . . . . 4131 1 766 . 1 1 77 77 GLY C C 13 171.31 . . . . . . . . . . . 4131 1 767 . 1 1 77 77 GLY CA C 13 46.05 . . . . . . . . . . . 4131 1 768 . 1 1 77 77 GLY N N 15 117 . . . . . . . . . . . 4131 1 769 . 1 1 78 78 GLU H H 1 9.1 . . . . . . . . . . . 4131 1 770 . 1 1 78 78 GLU HA H 1 5.25 . . . . . . . . . . . 4131 1 771 . 1 1 78 78 GLU HB2 H 1 2.26 . . . . . . . . . . . 4131 1 772 . 1 1 78 78 GLU HB3 H 1 1.84 . . . . . . . . . . . 4131 1 773 . 1 1 78 78 GLU HG2 H 1 2.34 . . . . . . . . . . . 4131 1 774 . 1 1 78 78 GLU C C 13 175.34 . . . . . . . . . . . 4131 1 775 . 1 1 78 78 GLU CA C 13 54.9 . . . . . . . . . . . 4131 1 776 . 1 1 78 78 GLU CB C 13 34.68 . . . . . . . . . . . 4131 1 777 . 1 1 78 78 GLU CG C 13 37.02 . . . . . . . . . . . 4131 1 778 . 1 1 78 78 GLU N N 15 125.6 . . . . . . . . . . . 4131 1 779 . 1 1 79 79 LEU H H 1 8.72 . . . . . . . . . . . 4131 1 780 . 1 1 79 79 LEU HA H 1 4.38 . . . . . . . . . . . 4131 1 781 . 1 1 79 79 LEU HB2 H 1 2.09 . . . . . . . . . . . 4131 1 782 . 1 1 79 79 LEU HB3 H 1 1.98 . . . . . . . . . . . 4131 1 783 . 1 1 79 79 LEU HG H 1 2.29 . . . . . . . . . . . 4131 1 784 . 1 1 79 79 LEU C C 13 177.02 . . . . . . . . . . . 4131 1 785 . 1 1 79 79 LEU CA C 13 54.55 . . . . . . . . . . . 4131 1 786 . 1 1 79 79 LEU CB C 13 43.6 . . . . . . . . . . . 4131 1 787 . 1 1 79 79 LEU N N 15 124.9 . . . . . . . . . . . 4131 1 788 . 1 1 80 80 HIS H H 1 9.07 . . . . . . . . . . . 4131 1 789 . 1 1 80 80 HIS HA H 1 3.84 . . . . . . . . . . . 4131 1 790 . 1 1 80 80 HIS HB2 H 1 2.64 . . . . . . . . . . . 4131 1 791 . 1 1 80 80 HIS HB3 H 1 2.96 . . . . . . . . . . . 4131 1 792 . 1 1 80 80 HIS C C 13 174.32 . . . . . . . . . . . 4131 1 793 . 1 1 80 80 HIS CA C 13 50.99 . . . . . . . . . . . 4131 1 794 . 1 1 80 80 HIS CB C 13 32.37 . . . . . . . . . . . 4131 1 795 . 1 1 80 80 HIS N N 15 137 . . . . . . . . . . . 4131 1 796 . 1 1 81 81 PRO HA H 1 3.77 . . . . . . . . . . . 4131 1 797 . 1 1 81 81 PRO HB2 H 1 2.02 . . . . . . . . . . . 4131 1 798 . 1 1 81 81 PRO HB3 H 1 1.76 . . . . . . . . . . . 4131 1 799 . 1 1 81 81 PRO HG2 H 1 1.64 . . . . . . . . . . . 4131 1 800 . 1 1 81 81 PRO HD2 H 1 2.67 . . . . . . . . . . . 4131 1 801 . 1 1 81 81 PRO HD3 H 1 2.34 . . . . . . . . . . . 4131 1 802 . 1 1 81 81 PRO C C 13 178.7 . . . . . . . . . . . 4131 1 803 . 1 1 81 81 PRO CA C 13 65.61 . . . . . . . . . . . 4131 1 804 . 1 1 81 81 PRO CB C 13 29.84 . . . . . . . . . . . 4131 1 805 . 1 1 81 81 PRO CD C 13 50.05 . . . . . . . . . . . 4131 1 806 . 1 1 82 82 ASP H H 1 10.98 . . . . . . . . . . . 4131 1 807 . 1 1 82 82 ASP HA H 1 4.52 . . . . . . . . . . . 4131 1 808 . 1 1 82 82 ASP HB2 H 1 2.71 . . . . . . . . . . . 4131 1 809 . 1 1 82 82 ASP C C 13 177.7 . . . . . . . . . . . 4131 1 810 . 1 1 82 82 ASP CA C 13 56.98 . . . . . . . . . . . 4131 1 811 . 1 1 82 82 ASP CB C 13 39.75 . . . . . . . . . . . 4131 1 812 . 1 1 82 82 ASP N N 15 127.8 . . . . . . . . . . . 4131 1 813 . 1 1 83 83 ASP H H 1 8.22 . . . . . . . . . . . 4131 1 814 . 1 1 83 83 ASP HA H 1 4.99 . . . . . . . . . . . 4131 1 815 . 1 1 83 83 ASP HB2 H 1 2.73 . . . . . . . . . . . 4131 1 816 . 1 1 83 83 ASP HB3 H 1 2.99 . . . . . . . . . . . 4131 1 817 . 1 1 83 83 ASP C C 13 177.7 . . . . . . . . . . . 4131 1 818 . 1 1 83 83 ASP CA C 13 54.89 . . . . . . . . . . . 4131 1 819 . 1 1 83 83 ASP CB C 13 43.1 . . . . . . . . . . . 4131 1 820 . 1 1 83 83 ASP N N 15 124.3 . . . . . . . . . . . 4131 1 821 . 1 1 84 84 ARG H H 1 7.43 . . . . . . . . . . . 4131 1 822 . 1 1 84 84 ARG HA H 1 4.04 . . . . . . . . . . . 4131 1 823 . 1 1 84 84 ARG HB2 H 1 1.82 . . . . . . . . . . . 4131 1 824 . 1 1 84 84 ARG HG2 H 1 1.59 . . . . . . . . . . . 4131 1 825 . 1 1 84 84 ARG HD2 H 1 2.95 . . . . . . . . . . . 4131 1 826 . 1 1 84 84 ARG CA C 13 57.31 . . . . . . . . . . . 4131 1 827 . 1 1 84 84 ARG N N 15 126.4 . . . . . . . . . . . 4131 1 828 . 1 1 85 85 SER H H 1 7.78 . . . . . . . . . . . 4131 1 829 . 1 1 85 85 SER HA H 1 3.77 . . . . . . . . . . . 4131 1 830 . 1 1 85 85 SER HB2 H 1 3.89 . . . . . . . . . . . 4131 1 831 . 1 1 85 85 SER C C 13 177.7 . . . . . . . . . . . 4131 1 832 . 1 1 85 85 SER CA C 13 59.52 . . . . . . . . . . . 4131 1 833 . 1 1 85 85 SER N N 15 131.6 . . . . . . . . . . . 4131 1 834 . 1 1 86 86 LYS H H 1 7.7 . . . . . . . . . . . 4131 1 835 . 1 1 86 86 LYS HA H 1 4.31 . . . . . . . . . . . 4131 1 836 . 1 1 86 86 LYS HB2 H 1 2.02 . . . . . . . . . . . 4131 1 837 . 1 1 86 86 LYS HB3 H 1 1.97 . . . . . . . . . . . 4131 1 838 . 1 1 86 86 LYS HG2 H 1 1.59 . . . . . . . . . . . 4131 1 839 . 1 1 86 86 LYS HE2 H 1 3.1 . . . . . . . . . . . 4131 1 840 . 1 1 86 86 LYS C C 13 177.02 . . . . . . . . . . . 4131 1 841 . 1 1 86 86 LYS CA C 13 57.41 . . . . . . . . . . . 4131 1 842 . 1 1 86 86 LYS N N 15 127.4 . . . . . . . . . . . 4131 1 843 . 1 1 87 87 ILE H H 1 7.37 . . . . . . . . . . . 4131 1 844 . 1 1 87 87 ILE HA H 1 4.39 . . . . . . . . . . . 4131 1 845 . 1 1 87 87 ILE HB H 1 2.13 . . . . . . . . . . . 4131 1 846 . 1 1 87 87 ILE HG12 H 1 1.02 . . . . . . . . . . . 4131 1 847 . 1 1 87 87 ILE HG21 H 1 1.02 . . . . . . . . . . . 4131 1 848 . 1 1 87 87 ILE HG22 H 1 1.02 . . . . . . . . . . . 4131 1 849 . 1 1 87 87 ILE HG23 H 1 1.02 . . . . . . . . . . . 4131 1 850 . 1 1 87 87 ILE HD11 H 1 1.37 . . . . . . . . . . . 4131 1 851 . 1 1 87 87 ILE HD12 H 1 1.37 . . . . . . . . . . . 4131 1 852 . 1 1 87 87 ILE HD13 H 1 1.37 . . . . . . . . . . . 4131 1 853 . 1 1 87 87 ILE C C 13 176.35 . . . . . . . . . . . 4131 1 854 . 1 1 87 87 ILE CA C 13 60.57 . . . . . . . . . . . 4131 1 855 . 1 1 87 87 ILE CB C 13 38.89 . . . . . . . . . . . 4131 1 856 . 1 1 87 87 ILE CG2 C 13 18.48 . . . . . . . . . . . 4131 1 857 . 1 1 87 87 ILE N N 15 122.1 . . . . . . . . . . . 4131 1 858 . 1 1 88 88 ALA H H 1 7.87 . . . . . . . . . . . 4131 1 859 . 1 1 88 88 ALA HA H 1 4.42 . . . . . . . . . . . 4131 1 860 . 1 1 88 88 ALA HB1 H 1 1.44 . . . . . . . . . . . 4131 1 861 . 1 1 88 88 ALA HB2 H 1 1.44 . . . . . . . . . . . 4131 1 862 . 1 1 88 88 ALA HB3 H 1 1.44 . . . . . . . . . . . 4131 1 863 . 1 1 88 88 ALA C C 13 178.03 . . . . . . . . . . . 4131 1 864 . 1 1 88 88 ALA CA C 13 52.78 . . . . . . . . . . . 4131 1 865 . 1 1 88 88 ALA CB C 13 19.75 . . . . . . . . . . . 4131 1 866 . 1 1 88 88 ALA N N 15 127.4 . . . . . . . . . . . 4131 1 867 . 1 1 89 89 LYS H H 1 8.27 . . . . . . . . . . . 4131 1 868 . 1 1 89 89 LYS HA H 1 4.66 . . . . . . . . . . . 4131 1 869 . 1 1 89 89 LYS HB2 H 1 3.07 . . . . . . . . . . . 4131 1 870 . 1 1 89 89 LYS HG2 H 1 1.55 . . . . . . . . . . . 4131 1 871 . 1 1 89 89 LYS HG3 H 1 1.53 . . . . . . . . . . . 4131 1 872 . 1 1 89 89 LYS C C 13 174.88 . . . . . . . . . . . 4131 1 873 . 1 1 89 89 LYS CA C 13 54.25 . . . . . . . . . . . 4131 1 874 . 1 1 89 89 LYS N N 15 128.7 . . . . . . . . . . . 4131 1 875 . 1 1 91 91 SER H H 1 8.69 . . . . . . . . . . . 4131 1 876 . 1 1 91 91 SER HA H 1 3.76 . . . . . . . . . . . 4131 1 877 . 1 1 91 91 SER HB2 H 1 3.36 . . . . . . . . . . . 4131 1 878 . 1 1 91 91 SER C C 13 175.68 . . . . . . . . . . . 4131 1 879 . 1 1 92 92 GLU H H 1 7.76 . . . . . . . . . . . 4131 1 880 . 1 1 92 92 GLU HA H 1 4.18 . . . . . . . . . . . 4131 1 881 . 1 1 92 92 GLU HB2 H 1 1.62 . . . . . . . . . . . 4131 1 882 . 1 1 92 92 GLU HB3 H 1 1.49 . . . . . . . . . . . 4131 1 883 . 1 1 92 92 GLU HG2 H 1 2.8 . . . . . . . . . . . 4131 1 884 . 1 1 92 92 GLU C C 13 176.35 . . . . . . . . . . . 4131 1 885 . 1 1 92 92 GLU CA C 13 56.71 . . . . . . . . . . . 4131 1 886 . 1 1 92 92 GLU CB C 13 29.83 . . . . . . . . . . . 4131 1 887 . 1 1 92 92 GLU N N 15 131.6 . . . . . . . . . . . 4131 1 888 . 1 1 93 93 THR H H 1 8.13 . . . . . . . . . . . 4131 1 889 . 1 1 93 93 THR HA H 1 4.39 . . . . . . . . . . . 4131 1 890 . 1 1 93 93 THR HB H 1 4.2 . . . . . . . . . . . 4131 1 891 . 1 1 93 93 THR HG21 H 1 1.21 . . . . . . . . . . . 4131 1 892 . 1 1 93 93 THR HG22 H 1 1.21 . . . . . . . . . . . 4131 1 893 . 1 1 93 93 THR HG23 H 1 1.21 . . . . . . . . . . . 4131 1 894 . 1 1 93 93 THR C C 13 173.66 . . . . . . . . . . . 4131 1 895 . 1 1 93 93 THR CA C 13 62.04 . . . . . . . . . . . 4131 1 896 . 1 1 93 93 THR CB C 13 69.19 . . . . . . . . . . . 4131 1 897 . 1 1 93 93 THR N N 15 121.9 . . . . . . . . . . . 4131 1 898 . 1 1 94 94 LEU H H 1 7.9 . . . . . . . . . . . 4131 1 899 . 1 1 94 94 LEU HA H 1 4.23 . . . . . . . . . . . 4131 1 900 . 1 1 94 94 LEU CA C 13 56.99 . . . . . . . . . . . 4131 1 901 . 1 1 94 94 LEU N N 15 137.5 . . . . . . . . . . . 4131 1 stop_ save_