data_18919 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18919 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Full-Length Rabbit Cytochrome b5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-26 _Entry.Accession_date 2012-12-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Vivekanandan Subramanian . . . 18919 2 Shivani Ahuja . . . 18919 3 Nataliya Popovych . . . 18919 4 Rui Huang . . . 18919 5 Stephanie 'Le Clair' . V . 18919 6 Nicole Jahr . . . 18919 7 Ronald Soong . . . 18919 8 Jiadi Xu . . . 18919 9 Kazutoshi Yamamoto . . . 18919 10 Ravi Nanga . P. . 18919 11 Sang-Choul Im . . . 18919 12 Lucy Waskell . . . 18919 13 Ayyalusamy Ramamoorthy . . . 18919 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18919 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 18919 '15N chemical shifts' 101 18919 '1H chemical shifts' 681 18919 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 2 . . 2014-02-17 2012-12-26 update BMRB 'update entry citation' 18919 1 . . 2013-02-05 2012-12-26 original author 'original release' 18919 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M33 'BMRB Entry Tracking System' 18919 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18919 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24105099 _Citation.Full_citation . _Citation.Title '(1)H, (13)C and (15)N resonance assignments for the full-length mammalian cytochrome b5 in a membrane environment.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year 2013 _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 Subramanian Vivekanandan . . . 18919 1 2 Shivani Ahuja . . . 18919 1 3 Sang-Choul Im . . . 18919 1 4 Lucy Waskell . . . 18919 1 5 Ayyalusamy Ramamoorthy . . . 18919 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'full-length cytochrome b5' 18919 1 HADDOCK 18919 1 'membrane protein' 18919 1 NMR 18919 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18919 _Assembly.ID 1 _Assembly.Name 'Full-length cytochrome b5 with heme B' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Heme Fe(III) is coordinated to His44 and His68' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Full-length cytochrome b5' 1 $Full-length_cytochrome_b5 A . yes native yes yes . . . 18919 1 2 'heme B' 2 $entity_HEB A . no native no no . . . 18919 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' sing . 1 . 1 HIS 44 44 HE2 . 2 . 2 HEB 1 1 FE . 'Full-length cytochrome b5 with heme B' 44 HIS HE . 'Full-length cytochrome b5 with heme B' FE FE FE 18919 1 2 'metal coordination' sing . 1 . 1 HIS 68 68 HE2 . 2 . 2 HEB 1 1 FE . 'Full-length cytochrome b5 with heme B' 68 HIS HE . 'Full-length cytochrome b5 with heme B' FE FE FE 18919 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transport' 18919 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Full-length_cytochrome_b5 _Entity.Sf_category entity _Entity.Sf_framecode Full-length_cytochrome_b5 _Entity.Entry_ID 18919 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Full-length_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 ; MAAQSDKDVKYYTLEEIKKH NHSKSTWLILHHKVYDLTKF LEEHPGGEEVLREQAGGDAT ENFEDVGHSTDARELSKTFI IGELHPDDRSKLSKPMETLI TTVDSNSSWWTNWVIPAISA LIVALMYRLYMADD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15350 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 295 . "cytochrome b5" . . . . . 61.19 82 97.56 100.00 3.76e-51 . . . . 18919 1 2 no BMRB 4602 . "CYTOCHROME B5" . . . . . 70.15 94 100.00 100.00 7.88e-61 . . . . 18919 1 3 no PDB 1DO9 . "Solution Structure Of Oxidized Microsomal Rabbit Cytochrome B5. Factors Determining The Heterogeneous Binding Of The Heme" . . . . . 70.15 94 100.00 100.00 7.88e-61 . . . . 18919 1 4 no PDB 2M33 . "Solution Nmr Structure Of Full-length Oxidized Microsomal Rabbit Cytochrome B5" . . . . . 77.61 104 100.00 100.00 1.39e-68 . . . . 18919 1 5 no DBJ BAA01712 . "soluble cytochrome b5 [Oryctolagus cuniculus]" . . . . . 72.39 98 100.00 100.00 2.18e-63 . . . . 18919 1 6 no GB AAB03878 . "cytochrome b-5 [Oryctolagus cuniculus]" . . . . . 100.00 134 100.00 100.00 8.49e-93 . . . . 18919 1 7 no GB AAB32285 . "peditoxin, pedin=cytochrome b-like heme protein [Toxopneustes pileolus=sea urchins, Lamarck, Peptide, 82 aa]" . . . . . 60.45 82 98.77 100.00 1.04e-50 . . . . 18919 1 8 no PRF 1205244A . "cytochrome b5" . . . . . 64.93 90 97.70 98.85 8.63e-54 . . . . 18919 1 9 no PRF 1908210A . "cytochrome b5" . . . . . 100.00 134 100.00 100.00 8.49e-93 . . . . 18919 1 10 no REF NP_001164734 . "soluble cytochrome b5 [Oryctolagus cuniculus]" . . . . . 72.39 98 100.00 100.00 2.18e-63 . . . . 18919 1 11 no REF NP_001164735 . "cytochrome b5 [Oryctolagus cuniculus]" . . . . . 100.00 134 100.00 100.00 8.49e-93 . . . . 18919 1 12 no SP P00169 . "RecName: Full=Cytochrome b5" . . . . . 100.00 134 100.00 100.00 8.49e-93 . . . . 18919 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transport' 18919 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 . MET . 18919 1 2 . ALA . 18919 1 3 . ALA . 18919 1 4 . GLN . 18919 1 5 . SER . 18919 1 6 . ASP . 18919 1 7 . LYS . 18919 1 8 . ASP . 18919 1 9 . VAL . 18919 1 10 . LYS . 18919 1 11 . TYR . 18919 1 12 . TYR . 18919 1 13 . THR . 18919 1 14 . LEU . 18919 1 15 . GLU . 18919 1 16 . GLU . 18919 1 17 . ILE . 18919 1 18 . LYS . 18919 1 19 . LYS . 18919 1 20 . HIS . 18919 1 21 . ASN . 18919 1 22 . HIS . 18919 1 23 . SER . 18919 1 24 . LYS . 18919 1 25 . SER . 18919 1 26 . THR . 18919 1 27 . TRP . 18919 1 28 . LEU . 18919 1 29 . ILE . 18919 1 30 . LEU . 18919 1 31 . HIS . 18919 1 32 . HIS . 18919 1 33 . LYS . 18919 1 34 . VAL . 18919 1 35 . TYR . 18919 1 36 . ASP . 18919 1 37 . LEU . 18919 1 38 . THR . 18919 1 39 . LYS . 18919 1 40 . PHE . 18919 1 41 . LEU . 18919 1 42 . GLU . 18919 1 43 . GLU . 18919 1 44 . HIS . 18919 1 45 . PRO . 18919 1 46 . GLY . 18919 1 47 . GLY . 18919 1 48 . GLU . 18919 1 49 . GLU . 18919 1 50 . VAL . 18919 1 51 . LEU . 18919 1 52 . ARG . 18919 1 53 . GLU . 18919 1 54 . GLN . 18919 1 55 . ALA . 18919 1 56 . GLY . 18919 1 57 . GLY . 18919 1 58 . ASP . 18919 1 59 . ALA . 18919 1 60 . THR . 18919 1 61 . GLU . 18919 1 62 . ASN . 18919 1 63 . PHE . 18919 1 64 . GLU . 18919 1 65 . ASP . 18919 1 66 . VAL . 18919 1 67 . GLY . 18919 1 68 . HIS . 18919 1 69 . SER . 18919 1 70 . THR . 18919 1 71 . ASP . 18919 1 72 . ALA . 18919 1 73 . ARG . 18919 1 74 . GLU . 18919 1 75 . LEU . 18919 1 76 . SER . 18919 1 77 . LYS . 18919 1 78 . THR . 18919 1 79 . PHE . 18919 1 80 . ILE . 18919 1 81 . ILE . 18919 1 82 . GLY . 18919 1 83 . GLU . 18919 1 84 . LEU . 18919 1 85 . HIS . 18919 1 86 . PRO . 18919 1 87 . ASP . 18919 1 88 . ASP . 18919 1 89 . ARG . 18919 1 90 . SER . 18919 1 91 . LYS . 18919 1 92 . LEU . 18919 1 93 . SER . 18919 1 94 . LYS . 18919 1 95 . PRO . 18919 1 96 . MET . 18919 1 97 . GLU . 18919 1 98 . THR . 18919 1 99 . LEU . 18919 1 100 . ILE . 18919 1 101 . THR . 18919 1 102 . THR . 18919 1 103 . VAL . 18919 1 104 . ASP . 18919 1 105 . SER . 18919 1 106 . ASN . 18919 1 107 . SER . 18919 1 108 . SER . 18919 1 109 . TRP . 18919 1 110 . TRP . 18919 1 111 . THR . 18919 1 112 . ASN . 18919 1 113 . TRP . 18919 1 114 . VAL . 18919 1 115 . ILE . 18919 1 116 . PRO . 18919 1 117 . ALA . 18919 1 118 . ILE . 18919 1 119 . SER . 18919 1 120 . ALA . 18919 1 121 . LEU . 18919 1 122 . ILE . 18919 1 123 . VAL . 18919 1 124 . ALA . 18919 1 125 . LEU . 18919 1 126 . MET . 18919 1 127 . TYR . 18919 1 128 . ARG . 18919 1 129 . LEU . 18919 1 130 . TYR . 18919 1 131 . MET . 18919 1 132 . ALA . 18919 1 133 . ASP . 18919 1 134 . ASP . 18919 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 . MET 1 1 18919 1 . ALA 2 2 18919 1 . ALA 3 3 18919 1 . GLN 4 4 18919 1 . SER 5 5 18919 1 . ASP 6 6 18919 1 . LYS 7 7 18919 1 . ASP 8 8 18919 1 . VAL 9 9 18919 1 . LYS 10 10 18919 1 . TYR 11 11 18919 1 . TYR 12 12 18919 1 . THR 13 13 18919 1 . LEU 14 14 18919 1 . GLU 15 15 18919 1 . GLU 16 16 18919 1 . ILE 17 17 18919 1 . LYS 18 18 18919 1 . LYS 19 19 18919 1 . HIS 20 20 18919 1 . ASN 21 21 18919 1 . HIS 22 22 18919 1 . SER 23 23 18919 1 . LYS 24 24 18919 1 . SER 25 25 18919 1 . THR 26 26 18919 1 . TRP 27 27 18919 1 . LEU 28 28 18919 1 . ILE 29 29 18919 1 . LEU 30 30 18919 1 . HIS 31 31 18919 1 . HIS 32 32 18919 1 . LYS 33 33 18919 1 . VAL 34 34 18919 1 . TYR 35 35 18919 1 . ASP 36 36 18919 1 . LEU 37 37 18919 1 . THR 38 38 18919 1 . LYS 39 39 18919 1 . PHE 40 40 18919 1 . LEU 41 41 18919 1 . GLU 42 42 18919 1 . GLU 43 43 18919 1 . HIS 44 44 18919 1 . PRO 45 45 18919 1 . GLY 46 46 18919 1 . GLY 47 47 18919 1 . GLU 48 48 18919 1 . GLU 49 49 18919 1 . VAL 50 50 18919 1 . LEU 51 51 18919 1 . ARG 52 52 18919 1 . GLU 53 53 18919 1 . GLN 54 54 18919 1 . ALA 55 55 18919 1 . GLY 56 56 18919 1 . GLY 57 57 18919 1 . ASP 58 58 18919 1 . ALA 59 59 18919 1 . THR 60 60 18919 1 . GLU 61 61 18919 1 . ASN 62 62 18919 1 . PHE 63 63 18919 1 . GLU 64 64 18919 1 . ASP 65 65 18919 1 . VAL 66 66 18919 1 . GLY 67 67 18919 1 . HIS 68 68 18919 1 . SER 69 69 18919 1 . THR 70 70 18919 1 . ASP 71 71 18919 1 . ALA 72 72 18919 1 . ARG 73 73 18919 1 . GLU 74 74 18919 1 . LEU 75 75 18919 1 . SER 76 76 18919 1 . LYS 77 77 18919 1 . THR 78 78 18919 1 . PHE 79 79 18919 1 . ILE 80 80 18919 1 . ILE 81 81 18919 1 . GLY 82 82 18919 1 . GLU 83 83 18919 1 . LEU 84 84 18919 1 . HIS 85 85 18919 1 . PRO 86 86 18919 1 . ASP 87 87 18919 1 . ASP 88 88 18919 1 . ARG 89 89 18919 1 . SER 90 90 18919 1 . LYS 91 91 18919 1 . LEU 92 92 18919 1 . SER 93 93 18919 1 . LYS 94 94 18919 1 . PRO 95 95 18919 1 . MET 96 96 18919 1 . GLU 97 97 18919 1 . THR 98 98 18919 1 . LEU 99 99 18919 1 . ILE 100 100 18919 1 . THR 101 101 18919 1 . THR 102 102 18919 1 . VAL 103 103 18919 1 . ASP 104 104 18919 1 . SER 105 105 18919 1 . ASN 106 106 18919 1 . SER 107 107 18919 1 . SER 108 108 18919 1 . TRP 109 109 18919 1 . TRP 110 110 18919 1 . THR 111 111 18919 1 . ASN 112 112 18919 1 . TRP 113 113 18919 1 . VAL 114 114 18919 1 . ILE 115 115 18919 1 . PRO 116 116 18919 1 . ALA 117 117 18919 1 . ILE 118 118 18919 1 . SER 119 119 18919 1 . ALA 120 120 18919 1 . LEU 121 121 18919 1 . ILE 122 122 18919 1 . VAL 123 123 18919 1 . ALA 124 124 18919 1 . LEU 125 125 18919 1 . MET 126 126 18919 1 . TYR 127 127 18919 1 . ARG 128 128 18919 1 . LEU 129 129 18919 1 . TYR 130 130 18919 1 . MET 131 131 18919 1 . ALA 132 132 18919 1 . ASP 133 133 18919 1 . ASP 134 134 18919 1 stop_ save_ save_entity_HEB _Entity.Sf_category entity _Entity.Sf_framecode entity_HEB _Entity.Entry_ID 18919 _Entity.ID 2 _Entity.BMRB_code HEB _Entity.Name entity_HEB _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 HEB _Entity.Nonpolymer_comp_label $chem_comp_HEB _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 B/C' BMRB 18919 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME B/C' BMRB 18919 2 HEB 'Three letter code' 18919 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 HEB $chem_comp_HEB 18919 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 HEB C1A 18919 2 2 1 HEB C1B 18919 2 3 1 HEB C1C 18919 2 4 1 HEB C1D 18919 2 5 1 HEB C2A 18919 2 6 1 HEB C2B 18919 2 7 1 HEB C2C 18919 2 8 1 HEB C2D 18919 2 9 1 HEB C3A 18919 2 10 1 HEB C3B 18919 2 11 1 HEB C3C 18919 2 12 1 HEB C3D 18919 2 13 1 HEB C4A 18919 2 14 1 HEB C4B 18919 2 15 1 HEB C4C 18919 2 16 1 HEB C4D 18919 2 17 1 HEB CAA 18919 2 18 1 HEB CAB 18919 2 19 1 HEB CAC 18919 2 20 1 HEB CAD 18919 2 21 1 HEB CBA 18919 2 22 1 HEB CBB 18919 2 23 1 HEB CBC 18919 2 24 1 HEB CBD 18919 2 25 1 HEB CGA 18919 2 26 1 HEB CGD 18919 2 27 1 HEB CHA 18919 2 28 1 HEB CHB 18919 2 29 1 HEB CHC 18919 2 30 1 HEB CHD 18919 2 31 1 HEB CMA 18919 2 32 1 HEB CMB 18919 2 33 1 HEB CMC 18919 2 34 1 HEB CMD 18919 2 35 1 HEB FE 18919 2 36 1 HEB H2A 18919 2 37 1 HEB H2D 18919 2 38 1 HEB HAA1 18919 2 39 1 HEB HAA2 18919 2 40 1 HEB HAB 18919 2 41 1 HEB HAB2 18919 2 42 1 HEB HAC 18919 2 43 1 HEB HAD1 18919 2 44 1 HEB HAD2 18919 2 45 1 HEB HBA1 18919 2 46 1 HEB HBA2 18919 2 47 1 HEB HBB1 18919 2 48 1 HEB HBB2 18919 2 49 1 HEB HBB3 18919 2 50 1 HEB HBC1 18919 2 51 1 HEB HBC2 18919 2 52 1 HEB HBD1 18919 2 53 1 HEB HBD2 18919 2 54 1 HEB HHA 18919 2 55 1 HEB HHB 18919 2 56 1 HEB HHC 18919 2 57 1 HEB HHD 18919 2 58 1 HEB HMA1 18919 2 59 1 HEB HMA2 18919 2 60 1 HEB HMA3 18919 2 61 1 HEB HMB1 18919 2 62 1 HEB HMB2 18919 2 63 1 HEB HMB3 18919 2 64 1 HEB HMC1 18919 2 65 1 HEB HMC2 18919 2 66 1 HEB HMC3 18919 2 67 1 HEB HMD1 18919 2 68 1 HEB HMD2 18919 2 69 1 HEB HMD3 18919 2 70 1 HEB NA 18919 2 71 1 HEB NB 18919 2 72 1 HEB NC 18919 2 73 1 HEB ND 18919 2 74 1 HEB O1A 18919 2 75 1 HEB O1D 18919 2 76 1 HEB O2A 18919 2 77 1 HEB O2D 18919 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 18919 _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 $Full-length_cytochrome_b5 . 9986 organism . 'Oryctolagus cuniculus' rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . . . . . . . . . . . . . . . . . . . . . 18919 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 18919 _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 $Full-length_cytochrome_b5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pSC . . . . . . 18919 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEB _Chem_comp.Entry_ID 18919 _Chem_comp.ID HEB _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME B/C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEB _Chem_comp.PDB_code HEB _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEB _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=1/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H _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 'HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)' _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 1QQ3 _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 CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 18919 HEB CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18919 HEB CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES CACTVS 3.341 18919 HEB CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES_CANONICAL CACTVS 3.341 18919 HEB InChI=1/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H InChI InChI 1.02b 18919 HEB NEGHHAJBRZGUAY-ICENSXKYDL InChIKey InChI 1.02b 18919 HEB 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 . . . . -6.471 . 7.011 . 2.161 . . . . 1 . 18919 HEB CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . -9.567 . 7.713 . 3.487 . . . . 2 . 18919 HEB CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . -5.834 . 4.834 . 4.767 . . . . 3 . 18919 HEB CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . -3.429 . 6.418 . 0.822 . . . . 4 . 18919 HEB CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . -7.214 . 9.142 . -0.576 . . . . 5 . 18919 HEB NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . -7.504 . 6.410 . 3.848 . . . . 6 . 18919 HEB C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . -8.732 . 6.861 . 4.191 . . . . 7 . 18919 HEB C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . -9.087 . 6.256 . 5.449 . . . . 8 . 18919 HEB C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . -8.074 . 5.380 . 5.782 . . . . 9 . 18919 HEB C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . -7.053 . 5.510 . 4.768 . . . . 10 . 18919 HEB CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . -8.051 . 4.405 . 6.934 . . . . 11 . 18919 HEB CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . -10.322 . 6.609 . 6.244 . . . . 12 . 18919 HEB CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . -11.667 . 6.389 . 5.527 . . . . 13 . 18919 HEB CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . -12.506 . 7.661 . 5.532 . . . . 14 . 18919 HEB O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . -12.517 . 8.341 . 6.581 . . . . 15 . 18919 HEB O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . -13.081 . 7.951 . 4.466 . . . . 16 . 18919 HEB NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . -4.893 . 5.907 . 2.731 . . . . 17 . 18919 HEB C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . -4.846 . 5.067 . 3.807 . . . . 18 . 18919 HEB C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . -3.564 . 4.408 . 3.778 . . . . 19 . 18919 HEB C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . -2.878 . 4.903 . 2.689 . . . . 20 . 18919 HEB C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . -3.759 . 5.804 . 2.010 . . . . 21 . 18919 HEB CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . -3.115 . 3.339 . 4.739 . . . . 22 . 18919 HEB CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . -1.460 . 4.635 . 2.259 . . . . 23 . 18919 HEB CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . -1.261 . 3.283 . 1.606 . . . . 24 . 18919 HEB NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . -5.508 . 7.652 . 0.444 . . . . 25 . 18919 HEB C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . -4.244 . 7.279 . 0.147 . . . . 26 . 18919 HEB C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . -3.816 . 7.940 . -1.047 . . . . 27 . 18919 HEB C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . -4.875 . 8.720 . -1.440 . . . . 28 . 18919 HEB C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . -5.963 . 8.532 . -0.507 . . . . 29 . 18919 HEB CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . -2.465 . 7.744 . -1.682 . . . . 30 . 18919 HEB CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . -4.868 . 9.678 . -2.609 . . . . 31 . 18919 HEB CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . -4.904 . 9.203 . -3.871 . . . . 32 . 18919 HEB ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . -8.114 . 8.165 . 1.538 . . . . 33 . 18919 HEB C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . -8.201 . 8.921 . 0.393 . . . . 34 . 18919 HEB C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . -9.534 . 9.483 . 0.362 . . . . 35 . 18919 HEB C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . -10.179 . 9.090 . 1.512 . . . . 36 . 18919 HEB C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . -9.267 . 8.259 . 2.249 . . . . 37 . 18919 HEB CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . -10.121 . 10.366 . -0.705 . . . . 38 . 18919 HEB CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . -11.573 . 9.487 . 1.948 . . . . 39 . 18919 HEB CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . -12.657 . 8.578 . 1.374 . . . . 40 . 18919 HEB CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . -14.054 . 9.166 . 1.513 . . . . 41 . 18919 HEB O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . -14.143 . 10.365 . 1.858 . . . . 42 . 18919 HEB O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -15.007 . 8.429 . 1.185 . . . . 43 . 18919 HEB HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . -10.527 . 7.936 . 3.906 . . . . 44 . 18919 HEB HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . -5.630 . 4.139 . 5.562 . . . . 45 . 18919 HEB HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . -2.486 . 6.213 . 0.361 . . . . 46 . 18919 HEB HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . -7.419 . 9.802 . -1.404 . . . . 47 . 18919 HEB HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . -9.047 . 4.276 . 7.355 . . . . 48 . 18919 HEB HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . -7.711 . 3.433 . 6.574 . . . . 49 . 18919 HEB HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . -7.370 . 4.763 . 7.705 . . . . 50 . 18919 HEB HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . -10.346 . 6.100 . 7.206 . . . . 51 . 18919 HEB HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . -10.223 . 7.676 . 6.436 . . . . 52 . 18919 HEB HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . -12.244 . 5.635 . 6.038 . . . . 53 . 18919 HEB HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . -11.528 . 6.031 . 4.504 . . . . 54 . 18919 HEB H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -13.604 . 8.744 . 4.469 . . . . 55 . 18919 HEB HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . -2.230 . 2.838 . 4.362 . . . . 56 . 18919 HEB HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . -2.893 . 3.786 . 5.708 . . . . 57 . 18919 HEB HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . -3.908 . 2.604 . 4.853 . . . . 58 . 18919 HEB HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . -1.112 . 5.353 . 1.531 . . . . 59 . 18919 HEB HAB2 HAB2 HAB2 2HAB . H . . N 0 . . . 0 no no . . . . -0.759 . 4.762 . 3.117 . . . . 60 . 18919 HEB HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . -0.205 . 3.148 . 1.373 . . . . 61 . 18919 HEB HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . -1.616 . 2.477 . 2.242 . . . . 62 . 18919 HEB HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . -1.839 . 3.322 . 0.683 . . . . 63 . 18919 HEB HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . -2.250 . 6.671 . -1.771 . . . . 64 . 18919 HEB HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . -2.435 . 8.217 . -2.654 . . . . 65 . 18919 HEB HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . -1.705 . 8.188 . -1.040 . . . . 66 . 18919 HEB HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -5.156 . 10.703 . -2.436 . . . . 67 . 18919 HEB HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . -4.489 . 8.237 . -4.112 . . . . 68 . 18919 HEB HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . -5.291 . 9.820 . -4.664 . . . . 69 . 18919 HEB HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . -9.963 . 11.405 . -0.428 . . . . 70 . 18919 HEB HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . -9.668 . 10.168 . -1.675 . . . . 71 . 18919 HEB HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . -11.191 . 10.183 . -0.766 . . . . 72 . 18919 HEB HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . -11.685 . 9.456 . 3.037 . . . . 73 . 18919 HEB HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . -11.744 . 10.512 . 1.619 . . . . 74 . 18919 HEB HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . -12.487 . 8.446 . 0.316 . . . . 75 . 18919 HEB HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . -12.610 . 7.614 . 1.886 . . . . 76 . 18919 HEB H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -15.878 . 8.796 . 1.271 . . . . 77 . 18919 HEB 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 . 18919 HEB 2 . SING FE NB no N 2 . 18919 HEB 3 . SING FE NC no N 3 . 18919 HEB 4 . SING FE ND no N 4 . 18919 HEB 5 . DOUB CHA C1A yes N 5 . 18919 HEB 6 . SING CHA C4D yes N 6 . 18919 HEB 7 . SING CHA HHA no N 7 . 18919 HEB 8 . DOUB CHB C4A yes N 8 . 18919 HEB 9 . SING CHB C1B yes N 9 . 18919 HEB 10 . SING CHB HHB no N 10 . 18919 HEB 11 . DOUB CHC C4B yes N 11 . 18919 HEB 12 . SING CHC C1C yes N 12 . 18919 HEB 13 . SING CHC HHC no N 13 . 18919 HEB 14 . SING CHD C4C yes N 14 . 18919 HEB 15 . DOUB CHD C1D yes N 15 . 18919 HEB 16 . SING CHD HHD no N 16 . 18919 HEB 17 . SING NA C1A yes N 17 . 18919 HEB 18 . SING NA C4A yes N 18 . 18919 HEB 19 . SING C1A C2A yes N 19 . 18919 HEB 20 . DOUB C2A C3A yes N 20 . 18919 HEB 21 . SING C2A CAA no N 21 . 18919 HEB 22 . SING C3A C4A yes N 22 . 18919 HEB 23 . SING C3A CMA no N 23 . 18919 HEB 24 . SING CMA HMA1 no N 24 . 18919 HEB 25 . SING CMA HMA2 no N 25 . 18919 HEB 26 . SING CMA HMA3 no N 26 . 18919 HEB 27 . SING CAA CBA no N 27 . 18919 HEB 28 . SING CAA HAA1 no N 28 . 18919 HEB 29 . SING CAA HAA2 no N 29 . 18919 HEB 30 . SING CBA CGA no N 30 . 18919 HEB 31 . SING CBA HBA1 no N 31 . 18919 HEB 32 . SING CBA HBA2 no N 32 . 18919 HEB 33 . DOUB CGA O1A no N 33 . 18919 HEB 34 . SING CGA O2A no N 34 . 18919 HEB 35 . SING O2A H2A no N 35 . 18919 HEB 36 . DOUB NB C1B yes N 36 . 18919 HEB 37 . SING NB C4B yes N 37 . 18919 HEB 38 . SING C1B C2B no N 38 . 18919 HEB 39 . DOUB C2B C3B no N 39 . 18919 HEB 40 . SING C2B CMB no N 40 . 18919 HEB 41 . SING C3B C4B no N 41 . 18919 HEB 42 . SING C3B CAB no N 42 . 18919 HEB 43 . SING CMB HMB1 no N 43 . 18919 HEB 44 . SING CMB HMB2 no N 44 . 18919 HEB 45 . SING CMB HMB3 no N 45 . 18919 HEB 46 . SING CAB CBB no N 46 . 18919 HEB 47 . SING CAB HAB no N 47 . 18919 HEB 48 . SING CAB HAB2 no N 48 . 18919 HEB 49 . SING CBB HBB1 no N 49 . 18919 HEB 50 . SING CBB HBB2 no N 50 . 18919 HEB 51 . SING CBB HBB3 no N 51 . 18919 HEB 52 . SING NC C1C yes N 52 . 18919 HEB 53 . SING NC C4C yes N 53 . 18919 HEB 54 . DOUB C1C C2C yes N 54 . 18919 HEB 55 . SING C2C C3C yes N 55 . 18919 HEB 56 . SING C2C CMC no N 56 . 18919 HEB 57 . DOUB C3C C4C yes N 57 . 18919 HEB 58 . SING C3C CAC no N 58 . 18919 HEB 59 . SING CMC HMC1 no N 59 . 18919 HEB 60 . SING CMC HMC2 no N 60 . 18919 HEB 61 . SING CMC HMC3 no N 61 . 18919 HEB 62 . DOUB CAC CBC no N 62 . 18919 HEB 63 . SING CAC HAC no N 63 . 18919 HEB 64 . SING CBC HBC1 no N 64 . 18919 HEB 65 . SING CBC HBC2 no N 65 . 18919 HEB 66 . SING ND C1D yes N 66 . 18919 HEB 67 . DOUB ND C4D yes N 67 . 18919 HEB 68 . SING C1D C2D no N 68 . 18919 HEB 69 . DOUB C2D C3D no N 69 . 18919 HEB 70 . SING C2D CMD no N 70 . 18919 HEB 71 . SING C3D C4D no N 71 . 18919 HEB 72 . SING C3D CAD no N 72 . 18919 HEB 73 . SING CMD HMD1 no N 73 . 18919 HEB 74 . SING CMD HMD2 no N 74 . 18919 HEB 75 . SING CMD HMD3 no N 75 . 18919 HEB 76 . SING CAD CBD no N 76 . 18919 HEB 77 . SING CAD HAD1 no N 77 . 18919 HEB 78 . SING CAD HAD2 no N 78 . 18919 HEB 79 . SING CBD CGD no N 79 . 18919 HEB 80 . SING CBD HBD1 no N 80 . 18919 HEB 81 . SING CBD HBD2 no N 81 . 18919 HEB 82 . DOUB CGD O1D no N 82 . 18919 HEB 83 . SING CGD O2D no N 83 . 18919 HEB 84 . SING O2D H2D no N 84 . 18919 HEB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18919 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 100 mM potassium phosphate, 5% glycerol, pH 7.4 45 mM DPC micelles ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Full-length cytochrome b5' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $Full-length_cytochrome_b5 . . . 0.1 0.5 mM . . . . 18919 1 2 'Heme B' 'natural abundance' . . 2 $entity_HEB . . . 0.1 0.5 mM . . . . 18919 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 18919 1 4 glycerol 'natural abundance' . . . . . . 5 . . % . . . . 18919 1 5 'DPC micelles' 'natural abundance' . . . . . . 45 . . mM . . . . 18919 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18919 _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 . mM 18919 1 pH 7.4 . pH 18919 1 pressure 1 . atm 18919 1 temperature 298 . K 18919 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18919 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18919 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18919 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18919 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18919 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18919 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18919 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18919 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 18919 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 18919 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 3 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 5 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 6 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 7 '3D 1H-13C NOESY aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 8 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 9 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 10 '3D HCACO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18919 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18919 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18919 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 18919 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18919 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18919 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18919 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 6 '3D 1H-15N NOESY' . . . 18919 1 7 '3D 1H-13C NOESY aliphatic' . . . 18919 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 3 3 ALA HB1 H 1 1.413 0.000 . . . . . A 3 ALA HB1 . 18919 1 2 . 1 1 3 3 ALA HB2 H 1 1.413 0.000 . . . . . A 3 ALA HB2 . 18919 1 3 . 1 1 3 3 ALA HB3 H 1 1.413 0.000 . . . . . A 3 ALA HB3 . 18919 1 4 . 1 1 4 4 GLN HB2 H 1 1.820 0.000 . . . . . A 4 GLN HB2 . 18919 1 5 . 1 1 4 4 GLN HB3 H 1 1.820 0.000 . . . . . A 4 GLN HB3 . 18919 1 6 . 1 1 4 4 GLN HG3 H 1 2.188 0.004 . . . . . A 4 GLN HG3 . 18919 1 7 . 1 1 4 4 GLN HE21 H 1 6.685 0.006 . . . . . A 4 GLN HE21 . 18919 1 8 . 1 1 4 4 GLN HE22 H 1 7.393 0.004 . . . . . A 4 GLN HE22 . 18919 1 9 . 1 1 4 4 GLN NE2 N 15 112.779 0.033 . . . . . A 4 GLN NE2 . 18919 1 10 . 1 1 5 5 SER HA H 1 4.154 0.000 . . . . . A 5 SER HA . 18919 1 11 . 1 1 6 6 ASP H H 1 8.234 0.000 . . . . . A 6 ASP H . 18919 1 12 . 1 1 6 6 ASP HA H 1 4.381 0.007 . . . . . A 6 ASP HA . 18919 1 13 . 1 1 6 6 ASP HB2 H 1 2.965 0.003 . . . . . A 6 ASP HB2 . 18919 1 14 . 1 1 6 6 ASP HB3 H 1 2.818 0.004 . . . . . A 6 ASP HB3 . 18919 1 15 . 1 1 6 6 ASP CB C 13 38.906 0.035 . . . . . A 6 ASP CB . 18919 1 16 . 1 1 7 7 LYS H H 1 7.921 0.002 . . . . . A 7 LYS H . 18919 1 17 . 1 1 7 7 LYS HA H 1 4.055 0.008 . . . . . A 7 LYS HA . 18919 1 18 . 1 1 7 7 LYS HB2 H 1 1.499 0.007 . . . . . A 7 LYS HB2 . 18919 1 19 . 1 1 7 7 LYS HB3 H 1 1.610 0.003 . . . . . A 7 LYS HB3 . 18919 1 20 . 1 1 7 7 LYS HD2 H 1 1.191 0.008 . . . . . A 7 LYS HD2 . 18919 1 21 . 1 1 7 7 LYS HD3 H 1 1.191 0.008 . . . . . A 7 LYS HD3 . 18919 1 22 . 1 1 7 7 LYS HE2 H 1 2.779 0.001 . . . . . A 7 LYS HE2 . 18919 1 23 . 1 1 7 7 LYS HE3 H 1 2.779 0.001 . . . . . A 7 LYS HE3 . 18919 1 24 . 1 1 7 7 LYS CA C 13 56.040 0.055 . . . . . A 7 LYS CA . 18919 1 25 . 1 1 7 7 LYS N N 15 120.513 0.063 . . . . . A 7 LYS N . 18919 1 26 . 1 1 8 8 ASP H H 1 7.984 0.005 . . . . . A 8 ASP H . 18919 1 27 . 1 1 8 8 ASP HA H 1 4.326 0.005 . . . . . A 8 ASP HA . 18919 1 28 . 1 1 8 8 ASP HB2 H 1 2.407 0.048 . . . . . A 8 ASP HB2 . 18919 1 29 . 1 1 8 8 ASP HB3 H 1 2.339 0.059 . . . . . A 8 ASP HB3 . 18919 1 30 . 1 1 8 8 ASP CA C 13 53.818 0.019 . . . . . A 8 ASP CA . 18919 1 31 . 1 1 8 8 ASP CB C 13 41.016 0.047 . . . . . A 8 ASP CB . 18919 1 32 . 1 1 8 8 ASP N N 15 121.186 0.028 . . . . . A 8 ASP N . 18919 1 33 . 1 1 9 9 VAL H H 1 7.481 0.004 . . . . . A 9 VAL H . 18919 1 34 . 1 1 9 9 VAL HA H 1 3.529 0.007 . . . . . A 9 VAL HA . 18919 1 35 . 1 1 9 9 VAL HB H 1 1.357 0.004 . . . . . A 9 VAL HB . 18919 1 36 . 1 1 9 9 VAL HG11 H 1 0.452 0.007 . . . . . A 9 VAL HG11 . 18919 1 37 . 1 1 9 9 VAL HG12 H 1 0.452 0.007 . . . . . A 9 VAL HG12 . 18919 1 38 . 1 1 9 9 VAL HG13 H 1 0.452 0.007 . . . . . A 9 VAL HG13 . 18919 1 39 . 1 1 9 9 VAL HG21 H 1 0.236 0.176 . . . . . A 9 VAL HG21 . 18919 1 40 . 1 1 9 9 VAL HG22 H 1 0.236 0.176 . . . . . A 9 VAL HG22 . 18919 1 41 . 1 1 9 9 VAL HG23 H 1 0.236 0.176 . . . . . A 9 VAL HG23 . 18919 1 42 . 1 1 9 9 VAL CA C 13 61.401 0.037 . . . . . A 9 VAL CA . 18919 1 43 . 1 1 9 9 VAL CB C 13 32.883 0.031 . . . . . A 9 VAL CB . 18919 1 44 . 1 1 9 9 VAL CG2 C 13 17.800 0.234 . . . . . A 9 VAL CG2 . 18919 1 45 . 1 1 9 9 VAL N N 15 121.817 0.030 . . . . . A 9 VAL N . 18919 1 46 . 1 1 10 10 LYS H H 1 7.920 0.008 . . . . . A 10 LYS H . 18919 1 47 . 1 1 10 10 LYS HA H 1 3.855 0.006 . . . . . A 10 LYS HA . 18919 1 48 . 1 1 10 10 LYS HB2 H 1 1.369 0.002 . . . . . A 10 LYS HB2 . 18919 1 49 . 1 1 10 10 LYS HB3 H 1 1.369 0.002 . . . . . A 10 LYS HB3 . 18919 1 50 . 1 1 10 10 LYS HG2 H 1 0.965 0.004 . . . . . A 10 LYS HG2 . 18919 1 51 . 1 1 10 10 LYS HG3 H 1 0.846 0.010 . . . . . A 10 LYS HG3 . 18919 1 52 . 1 1 10 10 LYS HE2 H 1 2.689 0.005 . . . . . A 10 LYS HE2 . 18919 1 53 . 1 1 10 10 LYS HE3 H 1 2.689 0.005 . . . . . A 10 LYS HE3 . 18919 1 54 . 1 1 10 10 LYS CA C 13 54.277 0.048 . . . . . A 10 LYS CA . 18919 1 55 . 1 1 10 10 LYS N N 15 127.215 0.039 . . . . . A 10 LYS N . 18919 1 56 . 1 1 11 11 TYR H H 1 7.933 0.004 . . . . . A 11 TYR H . 18919 1 57 . 1 1 11 11 TYR HA H 1 5.451 0.011 . . . . . A 11 TYR HA . 18919 1 58 . 1 1 11 11 TYR HB2 H 1 2.610 0.006 . . . . . A 11 TYR HB2 . 18919 1 59 . 1 1 11 11 TYR HB3 H 1 2.393 0.007 . . . . . A 11 TYR HB3 . 18919 1 60 . 1 1 11 11 TYR HD1 H 1 6.619 0.005 . . . . . A 11 TYR HD1 . 18919 1 61 . 1 1 11 11 TYR HD2 H 1 6.619 0.005 . . . . . A 11 TYR HD2 . 18919 1 62 . 1 1 11 11 TYR HE1 H 1 6.376 0.004 . . . . . A 11 TYR HE1 . 18919 1 63 . 1 1 11 11 TYR HE2 H 1 6.376 0.004 . . . . . A 11 TYR HE2 . 18919 1 64 . 1 1 11 11 TYR CA C 13 54.575 0.066 . . . . . A 11 TYR CA . 18919 1 65 . 1 1 11 11 TYR N N 15 121.820 0.038 . . . . . A 11 TYR N . 18919 1 66 . 1 1 12 12 TYR H H 1 8.415 0.005 . . . . . A 12 TYR H . 18919 1 67 . 1 1 12 12 TYR HA H 1 4.940 0.005 . . . . . A 12 TYR HA . 18919 1 68 . 1 1 12 12 TYR HB2 H 1 2.923 0.004 . . . . . A 12 TYR HB2 . 18919 1 69 . 1 1 12 12 TYR HB3 H 1 2.189 0.007 . . . . . A 12 TYR HB3 . 18919 1 70 . 1 1 12 12 TYR HD1 H 1 6.643 0.008 . . . . . A 12 TYR HD1 . 18919 1 71 . 1 1 12 12 TYR HD2 H 1 6.643 0.008 . . . . . A 12 TYR HD2 . 18919 1 72 . 1 1 12 12 TYR HE1 H 1 6.285 0.005 . . . . . A 12 TYR HE1 . 18919 1 73 . 1 1 12 12 TYR HE2 H 1 6.285 0.005 . . . . . A 12 TYR HE2 . 18919 1 74 . 1 1 12 12 TYR CA C 13 56.064 0.029 . . . . . A 12 TYR CA . 18919 1 75 . 1 1 12 12 TYR N N 15 118.201 0.019 . . . . . A 12 TYR N . 18919 1 76 . 1 1 13 13 THR H H 1 9.000 0.007 . . . . . A 13 THR H . 18919 1 77 . 1 1 13 13 THR HA H 1 4.356 0.008 . . . . . A 13 THR HA . 18919 1 78 . 1 1 13 13 THR HB H 1 4.647 0.002 . . . . . A 13 THR HB . 18919 1 79 . 1 1 13 13 THR HG21 H 1 0.986 0.004 . . . . . A 13 THR HG21 . 18919 1 80 . 1 1 13 13 THR HG22 H 1 0.986 0.004 . . . . . A 13 THR HG22 . 18919 1 81 . 1 1 13 13 THR HG23 H 1 0.986 0.004 . . . . . A 13 THR HG23 . 18919 1 82 . 1 1 13 13 THR CA C 13 59.883 0.039 . . . . . A 13 THR CA . 18919 1 83 . 1 1 13 13 THR N N 15 115.326 0.042 . . . . . A 13 THR N . 18919 1 84 . 1 1 14 14 LEU H H 1 9.500 0.007 . . . . . A 14 LEU H . 18919 1 85 . 1 1 14 14 LEU HA H 1 3.755 0.006 . . . . . A 14 LEU HA . 18919 1 86 . 1 1 14 14 LEU HB2 H 1 1.503 0.017 . . . . . A 14 LEU HB2 . 18919 1 87 . 1 1 14 14 LEU HB3 H 1 1.390 0.007 . . . . . A 14 LEU HB3 . 18919 1 88 . 1 1 14 14 LEU HD11 H 1 0.691 0.011 . . . . . A 14 LEU HD11 . 18919 1 89 . 1 1 14 14 LEU HD12 H 1 0.691 0.011 . . . . . A 14 LEU HD12 . 18919 1 90 . 1 1 14 14 LEU HD13 H 1 0.691 0.011 . . . . . A 14 LEU HD13 . 18919 1 91 . 1 1 14 14 LEU HD21 H 1 0.826 0.007 . . . . . A 14 LEU HD21 . 18919 1 92 . 1 1 14 14 LEU HD22 H 1 0.826 0.007 . . . . . A 14 LEU HD22 . 18919 1 93 . 1 1 14 14 LEU HD23 H 1 0.826 0.007 . . . . . A 14 LEU HD23 . 18919 1 94 . 1 1 14 14 LEU CA C 13 57.859 0.054 . . . . . A 14 LEU CA . 18919 1 95 . 1 1 14 14 LEU CD2 C 13 20.965 0.022 . . . . . A 14 LEU CD2 . 18919 1 96 . 1 1 14 14 LEU N N 15 123.402 0.016 . . . . . A 14 LEU N . 18919 1 97 . 1 1 15 15 GLU H H 1 8.134 0.004 . . . . . A 15 GLU H . 18919 1 98 . 1 1 15 15 GLU HA H 1 3.612 0.005 . . . . . A 15 GLU HA . 18919 1 99 . 1 1 15 15 GLU HB2 H 1 1.763 0.009 . . . . . A 15 GLU HB2 . 18919 1 100 . 1 1 15 15 GLU HB3 H 1 1.763 0.009 . . . . . A 15 GLU HB3 . 18919 1 101 . 1 1 15 15 GLU HG2 H 1 2.050 0.000 . . . . . A 15 GLU HG2 . 18919 1 102 . 1 1 15 15 GLU HG3 H 1 2.050 0.000 . . . . . A 15 GLU HG3 . 18919 1 103 . 1 1 15 15 GLU CA C 13 58.853 0.029 . . . . . A 15 GLU CA . 18919 1 104 . 1 1 15 15 GLU N N 15 116.653 0.038 . . . . . A 15 GLU N . 18919 1 105 . 1 1 16 16 GLU H H 1 7.489 0.006 . . . . . A 16 GLU H . 18919 1 106 . 1 1 16 16 GLU HA H 1 3.857 0.006 . . . . . A 16 GLU HA . 18919 1 107 . 1 1 16 16 GLU HB2 H 1 2.201 0.006 . . . . . A 16 GLU HB2 . 18919 1 108 . 1 1 16 16 GLU HB3 H 1 2.049 0.014 . . . . . A 16 GLU HB3 . 18919 1 109 . 1 1 16 16 GLU HG2 H 1 2.497 0.006 . . . . . A 16 GLU HG2 . 18919 1 110 . 1 1 16 16 GLU HG3 H 1 2.497 0.006 . . . . . A 16 GLU HG3 . 18919 1 111 . 1 1 16 16 GLU CA C 13 58.243 0.027 . . . . . A 16 GLU CA . 18919 1 112 . 1 1 16 16 GLU CB C 13 29.853 0.056 . . . . . A 16 GLU CB . 18919 1 113 . 1 1 16 16 GLU CG C 13 33.540 0.048 . . . . . A 16 GLU CG . 18919 1 114 . 1 1 16 16 GLU N N 15 118.743 0.027 . . . . . A 16 GLU N . 18919 1 115 . 1 1 17 17 ILE H H 1 8.255 0.005 . . . . . A 17 ILE H . 18919 1 116 . 1 1 17 17 ILE HA H 1 3.374 0.004 . . . . . A 17 ILE HA . 18919 1 117 . 1 1 17 17 ILE HB H 1 1.576 0.010 . . . . . A 17 ILE HB . 18919 1 118 . 1 1 17 17 ILE HG12 H 1 0.491 0.004 . . . . . A 17 ILE HG12 . 18919 1 119 . 1 1 17 17 ILE HG13 H 1 0.501 0.004 . . . . . A 17 ILE HG13 . 18919 1 120 . 1 1 17 17 ILE HG21 H 1 0.483 0.007 . . . . . A 17 ILE HG21 . 18919 1 121 . 1 1 17 17 ILE HG22 H 1 0.483 0.007 . . . . . A 17 ILE HG22 . 18919 1 122 . 1 1 17 17 ILE HG23 H 1 0.483 0.007 . . . . . A 17 ILE HG23 . 18919 1 123 . 1 1 17 17 ILE HD11 H 1 0.498 0.006 . . . . . A 17 ILE HD11 . 18919 1 124 . 1 1 17 17 ILE HD12 H 1 0.498 0.006 . . . . . A 17 ILE HD12 . 18919 1 125 . 1 1 17 17 ILE HD13 H 1 0.498 0.006 . . . . . A 17 ILE HD13 . 18919 1 126 . 1 1 17 17 ILE CB C 13 39.103 0.142 . . . . . A 17 ILE CB . 18919 1 127 . 1 1 17 17 ILE N N 15 121.104 0.025 . . . . . A 17 ILE N . 18919 1 128 . 1 1 18 18 LYS H H 1 7.730 0.004 . . . . . A 18 LYS H . 18919 1 129 . 1 1 18 18 LYS HA H 1 4.130 0.006 . . . . . A 18 LYS HA . 18919 1 130 . 1 1 18 18 LYS HB2 H 1 2.058 0.002 . . . . . A 18 LYS HB2 . 18919 1 131 . 1 1 18 18 LYS HB3 H 1 2.058 0.002 . . . . . A 18 LYS HB3 . 18919 1 132 . 1 1 18 18 LYS HG2 H 1 1.351 0.000 . . . . . A 18 LYS HG2 . 18919 1 133 . 1 1 18 18 LYS HG3 H 1 1.351 0.000 . . . . . A 18 LYS HG3 . 18919 1 134 . 1 1 18 18 LYS HD2 H 1 1.602 0.002 . . . . . A 18 LYS HD2 . 18919 1 135 . 1 1 18 18 LYS HD3 H 1 1.602 0.002 . . . . . A 18 LYS HD3 . 18919 1 136 . 1 1 18 18 LYS HE2 H 1 3.382 0.004 . . . . . A 18 LYS HE2 . 18919 1 137 . 1 1 18 18 LYS HE3 H 1 3.382 0.004 . . . . . A 18 LYS HE3 . 18919 1 138 . 1 1 18 18 LYS CA C 13 57.843 0.082 . . . . . A 18 LYS CA . 18919 1 139 . 1 1 18 18 LYS N N 15 116.369 0.022 . . . . . A 18 LYS N . 18919 1 140 . 1 1 19 19 LYS H H 1 6.870 0.005 . . . . . A 19 LYS H . 18919 1 141 . 1 1 19 19 LYS HA H 1 3.765 0.007 . . . . . A 19 LYS HA . 18919 1 142 . 1 1 19 19 LYS HB2 H 1 1.372 0.006 . . . . . A 19 LYS HB2 . 18919 1 143 . 1 1 19 19 LYS HB3 H 1 1.372 0.006 . . . . . A 19 LYS HB3 . 18919 1 144 . 1 1 19 19 LYS HG2 H 1 1.093 0.001 . . . . . A 19 LYS HG2 . 18919 1 145 . 1 1 19 19 LYS HG3 H 1 1.093 0.001 . . . . . A 19 LYS HG3 . 18919 1 146 . 1 1 19 19 LYS HD2 H 1 1.209 0.006 . . . . . A 19 LYS HD2 . 18919 1 147 . 1 1 19 19 LYS HD3 H 1 1.209 0.006 . . . . . A 19 LYS HD3 . 18919 1 148 . 1 1 19 19 LYS HE2 H 1 2.684 0.008 . . . . . A 19 LYS HE2 . 18919 1 149 . 1 1 19 19 LYS HE3 H 1 2.684 0.008 . . . . . A 19 LYS HE3 . 18919 1 150 . 1 1 19 19 LYS CA C 13 56.493 0.055 . . . . . A 19 LYS CA . 18919 1 151 . 1 1 19 19 LYS CG C 13 26.394 0.061 . . . . . A 19 LYS CG . 18919 1 152 . 1 1 19 19 LYS N N 15 114.183 0.016 . . . . . A 19 LYS N . 18919 1 153 . 1 1 20 20 HIS H H 1 7.559 0.004 . . . . . A 20 HIS H . 18919 1 154 . 1 1 20 20 HIS HA H 1 3.768 0.008 . . . . . A 20 HIS HA . 18919 1 155 . 1 1 20 20 HIS HB2 H 1 2.044 0.000 . . . . . A 20 HIS HB2 . 18919 1 156 . 1 1 20 20 HIS HB3 H 1 1.593 0.001 . . . . . A 20 HIS HB3 . 18919 1 157 . 1 1 20 20 HIS HD2 H 1 6.636 0.000 . . . . . A 20 HIS HD2 . 18919 1 158 . 1 1 20 20 HIS CA C 13 52.950 0.080 . . . . . A 20 HIS CA . 18919 1 159 . 1 1 20 20 HIS N N 15 121.788 0.020 . . . . . A 20 HIS N . 18919 1 160 . 1 1 21 21 ASN H H 1 7.240 0.006 . . . . . A 21 ASN H . 18919 1 161 . 1 1 21 21 ASN HA H 1 4.478 0.006 . . . . . A 21 ASN HA . 18919 1 162 . 1 1 21 21 ASN HB2 H 1 2.752 0.004 . . . . . A 21 ASN HB2 . 18919 1 163 . 1 1 21 21 ASN HB3 H 1 2.049 0.003 . . . . . A 21 ASN HB3 . 18919 1 164 . 1 1 21 21 ASN HD21 H 1 7.286 0.005 . . . . . A 21 ASN HD21 . 18919 1 165 . 1 1 21 21 ASN HD22 H 1 6.330 0.006 . . . . . A 21 ASN HD22 . 18919 1 166 . 1 1 21 21 ASN CA C 13 50.639 0.049 . . . . . A 21 ASN CA . 18919 1 167 . 1 1 21 21 ASN CB C 13 38.352 0.129 . . . . . A 21 ASN CB . 18919 1 168 . 1 1 21 21 ASN N N 15 118.088 0.018 . . . . . A 21 ASN N . 18919 1 169 . 1 1 21 21 ASN ND2 N 15 109.453 0.026 . . . . . A 21 ASN ND2 . 18919 1 170 . 1 1 22 22 HIS H H 1 7.335 0.005 . . . . . A 22 HIS H . 18919 1 171 . 1 1 22 22 HIS HA H 1 4.910 0.005 . . . . . A 22 HIS HA . 18919 1 172 . 1 1 22 22 HIS HB2 H 1 3.117 0.006 . . . . . A 22 HIS HB2 . 18919 1 173 . 1 1 22 22 HIS HB3 H 1 2.742 0.008 . . . . . A 22 HIS HB3 . 18919 1 174 . 1 1 22 22 HIS HD2 H 1 7.064 0.004 . . . . . A 22 HIS HD2 . 18919 1 175 . 1 1 22 22 HIS CA C 13 53.917 0.021 . . . . . A 22 HIS CA . 18919 1 176 . 1 1 22 22 HIS CB C 13 34.148 0.047 . . . . . A 22 HIS CB . 18919 1 177 . 1 1 22 22 HIS N N 15 117.219 0.014 . . . . . A 22 HIS N . 18919 1 178 . 1 1 23 23 SER H H 1 8.248 0.000 . . . . . A 23 SER H . 18919 1 179 . 1 1 23 23 SER HA H 1 4.160 0.004 . . . . . A 23 SER HA . 18919 1 180 . 1 1 23 23 SER HB2 H 1 3.882 0.009 . . . . . A 23 SER HB2 . 18919 1 181 . 1 1 23 23 SER HB3 H 1 3.651 0.005 . . . . . A 23 SER HB3 . 18919 1 182 . 1 1 24 24 LYS H H 1 8.232 0.003 . . . . . A 24 LYS H . 18919 1 183 . 1 1 24 24 LYS HA H 1 4.343 0.005 . . . . . A 24 LYS HA . 18919 1 184 . 1 1 24 24 LYS HB2 H 1 1.962 0.005 . . . . . A 24 LYS HB2 . 18919 1 185 . 1 1 24 24 LYS HB3 H 1 1.714 0.001 . . . . . A 24 LYS HB3 . 18919 1 186 . 1 1 24 24 LYS HG2 H 1 1.450 0.005 . . . . . A 24 LYS HG2 . 18919 1 187 . 1 1 24 24 LYS HD2 H 1 1.335 0.003 . . . . . A 24 LYS HD2 . 18919 1 188 . 1 1 24 24 LYS HD3 H 1 1.335 0.003 . . . . . A 24 LYS HD3 . 18919 1 189 . 1 1 24 24 LYS CA C 13 55.554 0.059 . . . . . A 24 LYS CA . 18919 1 190 . 1 1 24 24 LYS N N 15 118.104 0.039 . . . . . A 24 LYS N . 18919 1 191 . 1 1 25 25 SER H H 1 6.830 0.004 . . . . . A 25 SER H . 18919 1 192 . 1 1 25 25 SER HA H 1 4.512 0.011 . . . . . A 25 SER HA . 18919 1 193 . 1 1 25 25 SER HB2 H 1 3.660 0.006 . . . . . A 25 SER HB2 . 18919 1 194 . 1 1 25 25 SER HB3 H 1 3.067 0.005 . . . . . A 25 SER HB3 . 18919 1 195 . 1 1 25 25 SER CA C 13 57.795 0.043 . . . . . A 25 SER CA . 18919 1 196 . 1 1 25 25 SER CB C 13 61.071 0.084 . . . . . A 25 SER CB . 18919 1 197 . 1 1 25 25 SER N N 15 115.381 0.029 . . . . . A 25 SER N . 18919 1 198 . 1 1 26 26 THR H H 1 8.685 0.005 . . . . . A 26 THR H . 18919 1 199 . 1 1 26 26 THR HA H 1 4.061 0.007 . . . . . A 26 THR HA . 18919 1 200 . 1 1 26 26 THR HB H 1 3.423 0.010 . . . . . A 26 THR HB . 18919 1 201 . 1 1 26 26 THR HG21 H 1 0.588 0.005 . . . . . A 26 THR HG21 . 18919 1 202 . 1 1 26 26 THR HG22 H 1 0.588 0.005 . . . . . A 26 THR HG22 . 18919 1 203 . 1 1 26 26 THR HG23 H 1 0.588 0.005 . . . . . A 26 THR HG23 . 18919 1 204 . 1 1 26 26 THR CA C 13 62.088 0.029 . . . . . A 26 THR CA . 18919 1 205 . 1 1 26 26 THR CB C 13 71.653 0.028 . . . . . A 26 THR CB . 18919 1 206 . 1 1 26 26 THR N N 15 125.199 0.027 . . . . . A 26 THR N . 18919 1 207 . 1 1 27 27 TRP H H 1 8.621 0.005 . . . . . A 27 TRP H . 18919 1 208 . 1 1 27 27 TRP HA H 1 5.936 0.007 . . . . . A 27 TRP HA . 18919 1 209 . 1 1 27 27 TRP HB2 H 1 2.745 0.006 . . . . . A 27 TRP HB2 . 18919 1 210 . 1 1 27 27 TRP HB3 H 1 2.484 0.006 . . . . . A 27 TRP HB3 . 18919 1 211 . 1 1 27 27 TRP HD1 H 1 6.495 0.004 . . . . . A 27 TRP HD1 . 18919 1 212 . 1 1 27 27 TRP HE1 H 1 8.479 0.007 . . . . . A 27 TRP HE1 . 18919 1 213 . 1 1 27 27 TRP HE3 H 1 6.410 0.024 . . . . . A 27 TRP HE3 . 18919 1 214 . 1 1 27 27 TRP HZ2 H 1 6.342 0.004 . . . . . A 27 TRP HZ2 . 18919 1 215 . 1 1 27 27 TRP HZ3 H 1 5.510 0.002 . . . . . A 27 TRP HZ3 . 18919 1 216 . 1 1 27 27 TRP HH2 H 1 6.131 0.003 . . . . . A 27 TRP HH2 . 18919 1 217 . 1 1 27 27 TRP CA C 13 51.650 0.042 . . . . . A 27 TRP CA . 18919 1 218 . 1 1 27 27 TRP N N 15 127.090 0.029 . . . . . A 27 TRP N . 18919 1 219 . 1 1 27 27 TRP NE1 N 15 124.826 0.033 . . . . . A 27 TRP NE1 . 18919 1 220 . 1 1 28 28 LEU H H 1 8.251 0.005 . . . . . A 28 LEU H . 18919 1 221 . 1 1 28 28 LEU HA H 1 4.214 0.011 . . . . . A 28 LEU HA . 18919 1 222 . 1 1 28 28 LEU HB2 H 1 0.445 0.018 . . . . . A 28 LEU HB2 . 18919 1 223 . 1 1 28 28 LEU HB3 H 1 0.923 0.006 . . . . . A 28 LEU HB3 . 18919 1 224 . 1 1 28 28 LEU HD11 H 1 -0.814 0.013 . . . . . A 28 LEU HD11 . 18919 1 225 . 1 1 28 28 LEU HD12 H 1 -0.814 0.013 . . . . . A 28 LEU HD12 . 18919 1 226 . 1 1 28 28 LEU HD13 H 1 -0.814 0.013 . . . . . A 28 LEU HD13 . 18919 1 227 . 1 1 28 28 LEU HD21 H 1 -0.987 0.010 . . . . . A 28 LEU HD21 . 18919 1 228 . 1 1 28 28 LEU HD22 H 1 -0.987 0.010 . . . . . A 28 LEU HD22 . 18919 1 229 . 1 1 28 28 LEU HD23 H 1 -0.987 0.010 . . . . . A 28 LEU HD23 . 18919 1 230 . 1 1 28 28 LEU CA C 13 53.748 0.035 . . . . . A 28 LEU CA . 18919 1 231 . 1 1 28 28 LEU CB C 13 44.705 0.039 . . . . . A 28 LEU CB . 18919 1 232 . 1 1 28 28 LEU CD1 C 13 24.012 0.055 . . . . . A 28 LEU CD1 . 18919 1 233 . 1 1 28 28 LEU CD2 C 13 22.871 0.050 . . . . . A 28 LEU CD2 . 18919 1 234 . 1 1 28 28 LEU N N 15 116.081 0.032 . . . . . A 28 LEU N . 18919 1 235 . 1 1 29 29 ILE H H 1 7.766 0.007 . . . . . A 29 ILE H . 18919 1 236 . 1 1 29 29 ILE HA H 1 4.736 0.005 . . . . . A 29 ILE HA . 18919 1 237 . 1 1 29 29 ILE HB H 1 1.123 0.009 . . . . . A 29 ILE HB . 18919 1 238 . 1 1 29 29 ILE HG12 H 1 0.429 0.006 . . . . . A 29 ILE HG12 . 18919 1 239 . 1 1 29 29 ILE HG13 H 1 0.294 0.000 . . . . . A 29 ILE HG13 . 18919 1 240 . 1 1 29 29 ILE HG21 H 1 1.019 0.004 . . . . . A 29 ILE HG21 . 18919 1 241 . 1 1 29 29 ILE HG22 H 1 1.019 0.004 . . . . . A 29 ILE HG22 . 18919 1 242 . 1 1 29 29 ILE HG23 H 1 1.019 0.004 . . . . . A 29 ILE HG23 . 18919 1 243 . 1 1 29 29 ILE CA C 13 58.550 0.027 . . . . . A 29 ILE CA . 18919 1 244 . 1 1 29 29 ILE CB C 13 40.355 0.057 . . . . . A 29 ILE CB . 18919 1 245 . 1 1 29 29 ILE CG1 C 13 18.207 0.090 . . . . . A 29 ILE CG1 . 18919 1 246 . 1 1 29 29 ILE N N 15 120.670 0.019 . . . . . A 29 ILE N . 18919 1 247 . 1 1 30 30 LEU H H 1 8.112 0.007 . . . . . A 30 LEU H . 18919 1 248 . 1 1 30 30 LEU HA H 1 4.139 0.005 . . . . . A 30 LEU HA . 18919 1 249 . 1 1 30 30 LEU HB2 H 1 -0.050 0.009 . . . . . A 30 LEU HB2 . 18919 1 250 . 1 1 30 30 LEU HB3 H 1 1.054 0.010 . . . . . A 30 LEU HB3 . 18919 1 251 . 1 1 30 30 LEU HG H 1 -0.406 0.011 . . . . . A 30 LEU HG . 18919 1 252 . 1 1 30 30 LEU HD11 H 1 -2.325 0.008 . . . . . A 30 LEU HD11 . 18919 1 253 . 1 1 30 30 LEU HD12 H 1 -2.325 0.008 . . . . . A 30 LEU HD12 . 18919 1 254 . 1 1 30 30 LEU HD13 H 1 -2.325 0.008 . . . . . A 30 LEU HD13 . 18919 1 255 . 1 1 30 30 LEU HD21 H 1 -1.083 0.006 . . . . . A 30 LEU HD21 . 18919 1 256 . 1 1 30 30 LEU HD22 H 1 -1.083 0.006 . . . . . A 30 LEU HD22 . 18919 1 257 . 1 1 30 30 LEU HD23 H 1 -1.083 0.006 . . . . . A 30 LEU HD23 . 18919 1 258 . 1 1 30 30 LEU CB C 13 42.851 0.071 . . . . . A 30 LEU CB . 18919 1 259 . 1 1 30 30 LEU CG C 13 24.616 0.054 . . . . . A 30 LEU CG . 18919 1 260 . 1 1 30 30 LEU CD1 C 13 19.649 0.055 . . . . . A 30 LEU CD1 . 18919 1 261 . 1 1 30 30 LEU CD2 C 13 21.770 0.061 . . . . . A 30 LEU CD2 . 18919 1 262 . 1 1 30 30 LEU N N 15 121.860 0.022 . . . . . A 30 LEU N . 18919 1 263 . 1 1 31 31 HIS H H 1 9.025 0.005 . . . . . A 31 HIS H . 18919 1 264 . 1 1 31 31 HIS HA H 1 3.563 0.006 . . . . . A 31 HIS HA . 18919 1 265 . 1 1 31 31 HIS HB2 H 1 2.847 0.011 . . . . . A 31 HIS HB2 . 18919 1 266 . 1 1 31 31 HIS HB3 H 1 2.847 0.011 . . . . . A 31 HIS HB3 . 18919 1 267 . 1 1 31 31 HIS HD2 H 1 6.742 0.006 . . . . . A 31 HIS HD2 . 18919 1 268 . 1 1 31 31 HIS HE1 H 1 7.749 0.001 . . . . . A 31 HIS HE1 . 18919 1 269 . 1 1 31 31 HIS CA C 13 56.742 0.047 . . . . . A 31 HIS CA . 18919 1 270 . 1 1 31 31 HIS N N 15 125.665 0.031 . . . . . A 31 HIS N . 18919 1 271 . 1 1 32 32 HIS H H 1 8.342 0.004 . . . . . A 32 HIS H . 18919 1 272 . 1 1 32 32 HIS HA H 1 3.679 0.003 . . . . . A 32 HIS HA . 18919 1 273 . 1 1 32 32 HIS HB2 H 1 3.419 0.004 . . . . . A 32 HIS HB2 . 18919 1 274 . 1 1 32 32 HIS HB3 H 1 2.989 0.006 . . . . . A 32 HIS HB3 . 18919 1 275 . 1 1 32 32 HIS CB C 13 29.432 0.084 . . . . . A 32 HIS CB . 18919 1 276 . 1 1 32 32 HIS N N 15 108.298 0.023 . . . . . A 32 HIS N . 18919 1 277 . 1 1 33 33 LYS H H 1 8.106 0.008 . . . . . A 33 LYS H . 18919 1 278 . 1 1 33 33 LYS HA H 1 4.552 0.020 . . . . . A 33 LYS HA . 18919 1 279 . 1 1 33 33 LYS HB2 H 1 1.901 0.002 . . . . . A 33 LYS HB2 . 18919 1 280 . 1 1 33 33 LYS HB3 H 1 1.901 0.002 . . . . . A 33 LYS HB3 . 18919 1 281 . 1 1 33 33 LYS HG2 H 1 1.147 0.000 . . . . . A 33 LYS HG2 . 18919 1 282 . 1 1 33 33 LYS HG3 H 1 1.147 0.000 . . . . . A 33 LYS HG3 . 18919 1 283 . 1 1 33 33 LYS N N 15 121.807 0.027 . . . . . A 33 LYS N . 18919 1 284 . 1 1 34 34 VAL H H 1 8.030 0.004 . . . . . A 34 VAL H . 18919 1 285 . 1 1 34 34 VAL HA H 1 3.831 0.009 . . . . . A 34 VAL HA . 18919 1 286 . 1 1 34 34 VAL HB H 1 0.801 0.006 . . . . . A 34 VAL HB . 18919 1 287 . 1 1 34 34 VAL HG11 H 1 0.315 0.092 . . . . . A 34 VAL HG11 . 18919 1 288 . 1 1 34 34 VAL HG12 H 1 0.315 0.092 . . . . . A 34 VAL HG12 . 18919 1 289 . 1 1 34 34 VAL HG13 H 1 0.315 0.092 . . . . . A 34 VAL HG13 . 18919 1 290 . 1 1 34 34 VAL HG21 H 1 -0.187 0.006 . . . . . A 34 VAL HG21 . 18919 1 291 . 1 1 34 34 VAL HG22 H 1 -0.187 0.006 . . . . . A 34 VAL HG22 . 18919 1 292 . 1 1 34 34 VAL HG23 H 1 -0.187 0.006 . . . . . A 34 VAL HG23 . 18919 1 293 . 1 1 34 34 VAL CA C 13 61.256 0.098 . . . . . A 34 VAL CA . 18919 1 294 . 1 1 34 34 VAL CB C 13 32.216 0.055 . . . . . A 34 VAL CB . 18919 1 295 . 1 1 34 34 VAL CG1 C 13 18.978 0.044 . . . . . A 34 VAL CG1 . 18919 1 296 . 1 1 34 34 VAL CG2 C 13 18.993 0.032 . . . . . A 34 VAL CG2 . 18919 1 297 . 1 1 34 34 VAL N N 15 120.724 0.020 . . . . . A 34 VAL N . 18919 1 298 . 1 1 35 35 TYR H H 1 8.619 0.004 . . . . . A 35 TYR H . 18919 1 299 . 1 1 35 35 TYR HA H 1 4.169 0.008 . . . . . A 35 TYR HA . 18919 1 300 . 1 1 35 35 TYR HB2 H 1 1.825 0.003 . . . . . A 35 TYR HB2 . 18919 1 301 . 1 1 35 35 TYR HB3 H 1 1.600 0.007 . . . . . A 35 TYR HB3 . 18919 1 302 . 1 1 35 35 TYR HD1 H 1 6.361 0.007 . . . . . A 35 TYR HD1 . 18919 1 303 . 1 1 35 35 TYR HD2 H 1 6.361 0.007 . . . . . A 35 TYR HD2 . 18919 1 304 . 1 1 35 35 TYR HE1 H 1 6.232 0.007 . . . . . A 35 TYR HE1 . 18919 1 305 . 1 1 35 35 TYR HE2 H 1 6.232 0.007 . . . . . A 35 TYR HE2 . 18919 1 306 . 1 1 35 35 TYR N N 15 126.472 0.046 . . . . . A 35 TYR N . 18919 1 307 . 1 1 36 36 ASP H H 1 7.925 0.004 . . . . . A 36 ASP H . 18919 1 308 . 1 1 36 36 ASP HA H 1 4.767 0.005 . . . . . A 36 ASP HA . 18919 1 309 . 1 1 36 36 ASP HB2 H 1 2.693 0.006 . . . . . A 36 ASP HB2 . 18919 1 310 . 1 1 36 36 ASP HB3 H 1 1.582 0.006 . . . . . A 36 ASP HB3 . 18919 1 311 . 1 1 36 36 ASP CA C 13 52.350 0.024 . . . . . A 36 ASP CA . 18919 1 312 . 1 1 36 36 ASP CB C 13 40.681 0.048 . . . . . A 36 ASP CB . 18919 1 313 . 1 1 36 36 ASP N N 15 119.506 0.029 . . . . . A 36 ASP N . 18919 1 314 . 1 1 37 37 LEU H H 1 8.176 0.007 . . . . . A 37 LEU H . 18919 1 315 . 1 1 37 37 LEU HA H 1 4.051 0.005 . . . . . A 37 LEU HA . 18919 1 316 . 1 1 37 37 LEU HB2 H 1 1.462 0.009 . . . . . A 37 LEU HB2 . 18919 1 317 . 1 1 37 37 LEU HB3 H 1 0.817 0.005 . . . . . A 37 LEU HB3 . 18919 1 318 . 1 1 37 37 LEU HD11 H 1 0.705 0.009 . . . . . A 37 LEU HD11 . 18919 1 319 . 1 1 37 37 LEU HD12 H 1 0.705 0.009 . . . . . A 37 LEU HD12 . 18919 1 320 . 1 1 37 37 LEU HD13 H 1 0.705 0.009 . . . . . A 37 LEU HD13 . 18919 1 321 . 1 1 37 37 LEU CA C 13 52.308 0.020 . . . . . A 37 LEU CA . 18919 1 322 . 1 1 37 37 LEU CB C 13 41.957 0.035 . . . . . A 37 LEU CB . 18919 1 323 . 1 1 37 37 LEU N N 15 122.705 0.021 . . . . . A 37 LEU N . 18919 1 324 . 1 1 38 38 THR H H 1 8.472 0.005 . . . . . A 38 THR H . 18919 1 325 . 1 1 38 38 THR HA H 1 3.485 0.006 . . . . . A 38 THR HA . 18919 1 326 . 1 1 38 38 THR HB H 1 4.115 0.010 . . . . . A 38 THR HB . 18919 1 327 . 1 1 38 38 THR HG21 H 1 1.131 0.004 . . . . . A 38 THR HG21 . 18919 1 328 . 1 1 38 38 THR HG22 H 1 1.131 0.004 . . . . . A 38 THR HG22 . 18919 1 329 . 1 1 38 38 THR HG23 H 1 1.131 0.004 . . . . . A 38 THR HG23 . 18919 1 330 . 1 1 38 38 THR CA C 13 68.689 0.014 . . . . . A 38 THR CA . 18919 1 331 . 1 1 38 38 THR CG2 C 13 18.112 0.037 . . . . . A 38 THR CG2 . 18919 1 332 . 1 1 38 38 THR N N 15 119.266 0.022 . . . . . A 38 THR N . 18919 1 333 . 1 1 39 39 LYS H H 1 8.733 0.005 . . . . . A 39 LYS H . 18919 1 334 . 1 1 39 39 LYS HA H 1 4.380 0.006 . . . . . A 39 LYS HA . 18919 1 335 . 1 1 39 39 LYS HB2 H 1 2.022 0.001 . . . . . A 39 LYS HB2 . 18919 1 336 . 1 1 39 39 LYS HB3 H 1 1.793 0.003 . . . . . A 39 LYS HB3 . 18919 1 337 . 1 1 39 39 LYS HG2 H 1 1.496 0.010 . . . . . A 39 LYS HG2 . 18919 1 338 . 1 1 39 39 LYS HG3 H 1 1.496 0.010 . . . . . A 39 LYS HG3 . 18919 1 339 . 1 1 39 39 LYS HD2 H 1 1.680 0.007 . . . . . A 39 LYS HD2 . 18919 1 340 . 1 1 39 39 LYS HD3 H 1 1.680 0.007 . . . . . A 39 LYS HD3 . 18919 1 341 . 1 1 39 39 LYS HE2 H 1 2.962 0.003 . . . . . A 39 LYS HE2 . 18919 1 342 . 1 1 39 39 LYS HE3 H 1 2.962 0.003 . . . . . A 39 LYS HE3 . 18919 1 343 . 1 1 39 39 LYS CA C 13 57.038 0.056 . . . . . A 39 LYS CA . 18919 1 344 . 1 1 39 39 LYS CG C 13 22.426 0.047 . . . . . A 39 LYS CG . 18919 1 345 . 1 1 39 39 LYS N N 15 117.328 0.022 . . . . . A 39 LYS N . 18919 1 346 . 1 1 40 40 PHE H H 1 7.955 0.006 . . . . . A 40 PHE H . 18919 1 347 . 1 1 40 40 PHE HA H 1 5.010 0.023 . . . . . A 40 PHE HA . 18919 1 348 . 1 1 40 40 PHE HB2 H 1 2.707 0.004 . . . . . A 40 PHE HB2 . 18919 1 349 . 1 1 40 40 PHE HB3 H 1 2.399 0.006 . . . . . A 40 PHE HB3 . 18919 1 350 . 1 1 40 40 PHE HD1 H 1 7.416 0.003 . . . . . A 40 PHE HD1 . 18919 1 351 . 1 1 40 40 PHE CA C 13 56.950 0.070 . . . . . A 40 PHE CA . 18919 1 352 . 1 1 40 40 PHE N N 15 120.222 0.035 . . . . . A 40 PHE N . 18919 1 353 . 1 1 41 41 LEU H H 1 7.679 0.004 . . . . . A 41 LEU H . 18919 1 354 . 1 1 41 41 LEU HA H 1 4.696 0.006 . . . . . A 41 LEU HA . 18919 1 355 . 1 1 41 41 LEU HB2 H 1 2.003 0.135 . . . . . A 41 LEU HB2 . 18919 1 356 . 1 1 41 41 LEU HB3 H 1 2.225 0.005 . . . . . A 41 LEU HB3 . 18919 1 357 . 1 1 41 41 LEU HG H 1 2.299 0.001 . . . . . A 41 LEU HG . 18919 1 358 . 1 1 41 41 LEU HD11 H 1 1.104 0.007 . . . . . A 41 LEU HD11 . 18919 1 359 . 1 1 41 41 LEU HD12 H 1 1.104 0.007 . . . . . A 41 LEU HD12 . 18919 1 360 . 1 1 41 41 LEU HD13 H 1 1.104 0.007 . . . . . A 41 LEU HD13 . 18919 1 361 . 1 1 41 41 LEU HD21 H 1 1.031 0.007 . . . . . A 41 LEU HD21 . 18919 1 362 . 1 1 41 41 LEU HD22 H 1 1.031 0.007 . . . . . A 41 LEU HD22 . 18919 1 363 . 1 1 41 41 LEU HD23 H 1 1.031 0.007 . . . . . A 41 LEU HD23 . 18919 1 364 . 1 1 41 41 LEU CA C 13 60.124 0.031 . . . . . A 41 LEU CA . 18919 1 365 . 1 1 41 41 LEU CB C 13 42.793 0.038 . . . . . A 41 LEU CB . 18919 1 366 . 1 1 41 41 LEU CG C 13 24.177 0.074 . . . . . A 41 LEU CG . 18919 1 367 . 1 1 41 41 LEU CD2 C 13 21.877 0.030 . . . . . A 41 LEU CD2 . 18919 1 368 . 1 1 41 41 LEU N N 15 119.704 0.025 . . . . . A 41 LEU N . 18919 1 369 . 1 1 42 42 GLU H H 1 8.435 0.006 . . . . . A 42 GLU H . 18919 1 370 . 1 1 42 42 GLU HA H 1 4.752 0.005 . . . . . A 42 GLU HA . 18919 1 371 . 1 1 42 42 GLU HB2 H 1 2.349 0.005 . . . . . A 42 GLU HB2 . 18919 1 372 . 1 1 42 42 GLU HB3 H 1 2.209 0.004 . . . . . A 42 GLU HB3 . 18919 1 373 . 1 1 42 42 GLU HG2 H 1 2.492 0.003 . . . . . A 42 GLU HG2 . 18919 1 374 . 1 1 42 42 GLU HG3 H 1 2.492 0.003 . . . . . A 42 GLU HG3 . 18919 1 375 . 1 1 42 42 GLU CA C 13 57.775 0.070 . . . . . A 42 GLU CA . 18919 1 376 . 1 1 42 42 GLU CB C 13 30.128 0.024 . . . . . A 42 GLU CB . 18919 1 377 . 1 1 42 42 GLU N N 15 112.489 0.017 . . . . . A 42 GLU N . 18919 1 378 . 1 1 43 43 GLU H H 1 8.157 0.003 . . . . . A 43 GLU H . 18919 1 379 . 1 1 43 43 GLU HA H 1 4.704 0.008 . . . . . A 43 GLU HA . 18919 1 380 . 1 1 43 43 GLU HB2 H 1 2.313 0.016 . . . . . A 43 GLU HB2 . 18919 1 381 . 1 1 43 43 GLU HB3 H 1 2.228 0.005 . . . . . A 43 GLU HB3 . 18919 1 382 . 1 1 43 43 GLU HG2 H 1 2.477 0.005 . . . . . A 43 GLU HG2 . 18919 1 383 . 1 1 43 43 GLU HG3 H 1 2.477 0.005 . . . . . A 43 GLU HG3 . 18919 1 384 . 1 1 43 43 GLU CA C 13 55.567 0.045 . . . . . A 43 GLU CA . 18919 1 385 . 1 1 43 43 GLU CB C 13 31.929 0.054 . . . . . A 43 GLU CB . 18919 1 386 . 1 1 43 43 GLU N N 15 118.124 0.016 . . . . . A 43 GLU N . 18919 1 387 . 1 1 44 44 HIS H H 1 8.879 0.005 . . . . . A 44 HIS H . 18919 1 388 . 1 1 44 44 HIS HA H 1 6.623 0.000 . . . . . A 44 HIS HA . 18919 1 389 . 1 1 44 44 HIS HB3 H 1 7.261 0.003 . . . . . A 44 HIS HB3 . 18919 1 390 . 1 1 44 44 HIS N N 15 120.251 0.036 . . . . . A 44 HIS N . 18919 1 391 . 1 1 45 45 PRO HA H 1 4.268 0.004 . . . . . A 45 PRO HA . 18919 1 392 . 1 1 45 45 PRO HB2 H 1 2.075 0.001 . . . . . A 45 PRO HB2 . 18919 1 393 . 1 1 45 45 PRO HB3 H 1 2.075 0.001 . . . . . A 45 PRO HB3 . 18919 1 394 . 1 1 45 45 PRO HG2 H 1 1.787 0.008 . . . . . A 45 PRO HG2 . 18919 1 395 . 1 1 45 45 PRO HG3 H 1 1.787 0.008 . . . . . A 45 PRO HG3 . 18919 1 396 . 1 1 45 45 PRO CA C 13 63.129 0.049 . . . . . A 45 PRO CA . 18919 1 397 . 1 1 46 46 GLY H H 1 8.571 0.004 . . . . . A 46 GLY H . 18919 1 398 . 1 1 46 46 GLY HA2 H 1 3.816 0.002 . . . . . A 46 GLY HA2 . 18919 1 399 . 1 1 46 46 GLY HA3 H 1 3.816 0.002 . . . . . A 46 GLY HA3 . 18919 1 400 . 1 1 46 46 GLY N N 15 110.092 0.016 . . . . . A 46 GLY N . 18919 1 401 . 1 1 47 47 GLY H H 1 10.468 0.039 . . . . . A 47 GLY H . 18919 1 402 . 1 1 47 47 GLY HA2 H 1 5.978 0.004 . . . . . A 47 GLY HA2 . 18919 1 403 . 1 1 47 47 GLY HA3 H 1 5.662 0.008 . . . . . A 47 GLY HA3 . 18919 1 404 . 1 1 47 47 GLY CA C 13 46.257 0.067 . . . . . A 47 GLY CA . 18919 1 405 . 1 1 48 48 GLU H H 1 9.910 0.005 . . . . . A 48 GLU H . 18919 1 406 . 1 1 48 48 GLU HA H 1 5.763 0.008 . . . . . A 48 GLU HA . 18919 1 407 . 1 1 48 48 GLU HB2 H 1 2.754 0.020 . . . . . A 48 GLU HB2 . 18919 1 408 . 1 1 48 48 GLU HB3 H 1 2.648 0.005 . . . . . A 48 GLU HB3 . 18919 1 409 . 1 1 48 48 GLU HG2 H 1 2.752 0.000 . . . . . A 48 GLU HG2 . 18919 1 410 . 1 1 48 48 GLU HG3 H 1 2.752 0.000 . . . . . A 48 GLU HG3 . 18919 1 411 . 1 1 48 48 GLU CA C 13 59.041 0.105 . . . . . A 48 GLU CA . 18919 1 412 . 1 1 48 48 GLU CB C 13 31.750 0.113 . . . . . A 48 GLU CB . 18919 1 413 . 1 1 48 48 GLU CG C 13 33.715 0.044 . . . . . A 48 GLU CG . 18919 1 414 . 1 1 48 48 GLU N N 15 121.367 0.023 . . . . . A 48 GLU N . 18919 1 415 . 1 1 49 49 GLU H H 1 9.477 0.004 . . . . . A 49 GLU H . 18919 1 416 . 1 1 49 49 GLU HA H 1 4.073 0.006 . . . . . A 49 GLU HA . 18919 1 417 . 1 1 49 49 GLU HB2 H 1 2.348 0.004 . . . . . A 49 GLU HB2 . 18919 1 418 . 1 1 49 49 GLU HB3 H 1 2.195 0.004 . . . . . A 49 GLU HB3 . 18919 1 419 . 1 1 49 49 GLU HG2 H 1 2.450 0.008 . . . . . A 49 GLU HG2 . 18919 1 420 . 1 1 49 49 GLU HG3 H 1 2.450 0.008 . . . . . A 49 GLU HG3 . 18919 1 421 . 1 1 49 49 GLU CA C 13 61.330 0.028 . . . . . A 49 GLU CA . 18919 1 422 . 1 1 49 49 GLU CB C 13 29.165 0.013 . . . . . A 49 GLU CB . 18919 1 423 . 1 1 49 49 GLU N N 15 124.267 0.044 . . . . . A 49 GLU N . 18919 1 424 . 1 1 50 50 VAL H H 1 9.248 0.018 . . . . . A 50 VAL H . 18919 1 425 . 1 1 50 50 VAL HA H 1 3.883 0.009 . . . . . A 50 VAL HA . 18919 1 426 . 1 1 50 50 VAL HB H 1 1.993 0.003 . . . . . A 50 VAL HB . 18919 1 427 . 1 1 50 50 VAL HG11 H 1 1.442 0.008 . . . . . A 50 VAL HG11 . 18919 1 428 . 1 1 50 50 VAL HG12 H 1 1.442 0.008 . . . . . A 50 VAL HG12 . 18919 1 429 . 1 1 50 50 VAL HG13 H 1 1.442 0.008 . . . . . A 50 VAL HG13 . 18919 1 430 . 1 1 50 50 VAL HG21 H 1 1.361 0.003 . . . . . A 50 VAL HG21 . 18919 1 431 . 1 1 50 50 VAL HG22 H 1 1.361 0.003 . . . . . A 50 VAL HG22 . 18919 1 432 . 1 1 50 50 VAL HG23 H 1 1.361 0.003 . . . . . A 50 VAL HG23 . 18919 1 433 . 1 1 50 50 VAL CA C 13 63.688 0.067 . . . . . A 50 VAL CA . 18919 1 434 . 1 1 50 50 VAL N N 15 112.543 0.048 . . . . . A 50 VAL N . 18919 1 435 . 1 1 51 51 LEU H H 1 7.207 0.007 . . . . . A 51 LEU H . 18919 1 436 . 1 1 51 51 LEU HA H 1 2.873 0.008 . . . . . A 51 LEU HA . 18919 1 437 . 1 1 51 51 LEU HB2 H 1 2.573 0.014 . . . . . A 51 LEU HB2 . 18919 1 438 . 1 1 51 51 LEU HB3 H 1 2.573 0.014 . . . . . A 51 LEU HB3 . 18919 1 439 . 1 1 51 51 LEU HD11 H 1 0.573 0.004 . . . . . A 51 LEU HD11 . 18919 1 440 . 1 1 51 51 LEU HD12 H 1 0.573 0.004 . . . . . A 51 LEU HD12 . 18919 1 441 . 1 1 51 51 LEU HD13 H 1 0.573 0.004 . . . . . A 51 LEU HD13 . 18919 1 442 . 1 1 51 51 LEU CA C 13 55.692 0.042 . . . . . A 51 LEU CA . 18919 1 443 . 1 1 51 51 LEU CB C 13 41.634 0.049 . . . . . A 51 LEU CB . 18919 1 444 . 1 1 51 51 LEU N N 15 116.426 0.033 . . . . . A 51 LEU N . 18919 1 445 . 1 1 52 52 ARG H H 1 8.330 0.005 . . . . . A 52 ARG H . 18919 1 446 . 1 1 52 52 ARG HA H 1 3.648 0.015 . . . . . A 52 ARG HA . 18919 1 447 . 1 1 52 52 ARG HB2 H 1 1.879 0.009 . . . . . A 52 ARG HB2 . 18919 1 448 . 1 1 52 52 ARG HB3 H 1 1.879 0.009 . . . . . A 52 ARG HB3 . 18919 1 449 . 1 1 52 52 ARG HG2 H 1 1.562 0.006 . . . . . A 52 ARG HG2 . 18919 1 450 . 1 1 52 52 ARG HG3 H 1 1.562 0.006 . . . . . A 52 ARG HG3 . 18919 1 451 . 1 1 52 52 ARG HD2 H 1 3.176 0.006 . . . . . A 52 ARG HD2 . 18919 1 452 . 1 1 52 52 ARG HD3 H 1 3.176 0.006 . . . . . A 52 ARG HD3 . 18919 1 453 . 1 1 52 52 ARG CA C 13 58.951 0.051 . . . . . A 52 ARG CA . 18919 1 454 . 1 1 52 52 ARG CG C 13 24.703 0.044 . . . . . A 52 ARG CG . 18919 1 455 . 1 1 52 52 ARG CD C 13 40.431 0.082 . . . . . A 52 ARG CD . 18919 1 456 . 1 1 52 52 ARG N N 15 119.023 0.039 . . . . . A 52 ARG N . 18919 1 457 . 1 1 53 53 GLU H H 1 7.967 0.004 . . . . . A 53 GLU H . 18919 1 458 . 1 1 53 53 GLU HA H 1 3.766 0.009 . . . . . A 53 GLU HA . 18919 1 459 . 1 1 53 53 GLU HB2 H 1 1.780 0.010 . . . . . A 53 GLU HB2 . 18919 1 460 . 1 1 53 53 GLU HB3 H 1 1.662 0.009 . . . . . A 53 GLU HB3 . 18919 1 461 . 1 1 53 53 GLU HG2 H 1 2.177 0.007 . . . . . A 53 GLU HG2 . 18919 1 462 . 1 1 53 53 GLU HG3 H 1 2.044 0.004 . . . . . A 53 GLU HG3 . 18919 1 463 . 1 1 53 53 GLU CA C 13 58.008 0.051 . . . . . A 53 GLU CA . 18919 1 464 . 1 1 53 53 GLU N N 15 116.609 0.023 . . . . . A 53 GLU N . 18919 1 465 . 1 1 54 54 GLN H H 1 6.392 0.005 . . . . . A 54 GLN H . 18919 1 466 . 1 1 54 54 GLN HA H 1 3.907 0.006 . . . . . A 54 GLN HA . 18919 1 467 . 1 1 54 54 GLN HB2 H 1 1.053 0.010 . . . . . A 54 GLN HB2 . 18919 1 468 . 1 1 54 54 GLN HB3 H 1 0.570 0.007 . . . . . A 54 GLN HB3 . 18919 1 469 . 1 1 54 54 GLN HG2 H 1 1.778 0.006 . . . . . A 54 GLN HG2 . 18919 1 470 . 1 1 54 54 GLN HG3 H 1 1.531 0.011 . . . . . A 54 GLN HG3 . 18919 1 471 . 1 1 54 54 GLN HE21 H 1 7.120 0.005 . . . . . A 54 GLN HE21 . 18919 1 472 . 1 1 54 54 GLN HE22 H 1 6.186 0.006 . . . . . A 54 GLN HE22 . 18919 1 473 . 1 1 54 54 GLN CA C 13 52.558 0.072 . . . . . A 54 GLN CA . 18919 1 474 . 1 1 54 54 GLN CB C 13 28.782 0.059 . . . . . A 54 GLN CB . 18919 1 475 . 1 1 54 54 GLN CG C 13 31.884 0.048 . . . . . A 54 GLN CG . 18919 1 476 . 1 1 54 54 GLN N N 15 112.813 0.033 . . . . . A 54 GLN N . 18919 1 477 . 1 1 54 54 GLN NE2 N 15 111.929 0.025 . . . . . A 54 GLN NE2 . 18919 1 478 . 1 1 55 55 ALA H H 1 6.696 0.005 . . . . . A 55 ALA H . 18919 1 479 . 1 1 55 55 ALA HA H 1 3.508 0.011 . . . . . A 55 ALA HA . 18919 1 480 . 1 1 55 55 ALA HB1 H 1 1.195 0.006 . . . . . A 55 ALA HB1 . 18919 1 481 . 1 1 55 55 ALA HB2 H 1 1.195 0.006 . . . . . A 55 ALA HB2 . 18919 1 482 . 1 1 55 55 ALA HB3 H 1 1.195 0.006 . . . . . A 55 ALA HB3 . 18919 1 483 . 1 1 55 55 ALA CA C 13 52.896 0.020 . . . . . A 55 ALA CA . 18919 1 484 . 1 1 55 55 ALA CB C 13 20.215 0.059 . . . . . A 55 ALA CB . 18919 1 485 . 1 1 55 55 ALA N N 15 121.207 0.034 . . . . . A 55 ALA N . 18919 1 486 . 1 1 56 56 GLY H H 1 9.180 0.007 . . . . . A 56 GLY H . 18919 1 487 . 1 1 56 56 GLY HA2 H 1 3.356 0.005 . . . . . A 56 GLY HA2 . 18919 1 488 . 1 1 56 56 GLY HA3 H 1 3.668 0.008 . . . . . A 56 GLY HA3 . 18919 1 489 . 1 1 56 56 GLY CA C 13 44.771 0.091 . . . . . A 56 GLY CA . 18919 1 490 . 1 1 56 56 GLY N N 15 111.197 0.035 . . . . . A 56 GLY N . 18919 1 491 . 1 1 57 57 GLY H H 1 7.154 0.006 . . . . . A 57 GLY H . 18919 1 492 . 1 1 57 57 GLY HA2 H 1 3.321 0.009 . . . . . A 57 GLY HA2 . 18919 1 493 . 1 1 57 57 GLY HA3 H 1 3.964 0.006 . . . . . A 57 GLY HA3 . 18919 1 494 . 1 1 57 57 GLY CA C 13 43.672 0.052 . . . . . A 57 GLY CA . 18919 1 495 . 1 1 57 57 GLY N N 15 105.062 0.024 . . . . . A 57 GLY N . 18919 1 496 . 1 1 58 58 ASP H H 1 8.116 0.004 . . . . . A 58 ASP H . 18919 1 497 . 1 1 58 58 ASP HA H 1 4.498 0.009 . . . . . A 58 ASP HA . 18919 1 498 . 1 1 58 58 ASP HB2 H 1 2.469 0.005 . . . . . A 58 ASP HB2 . 18919 1 499 . 1 1 58 58 ASP HB3 H 1 2.015 0.001 . . . . . A 58 ASP HB3 . 18919 1 500 . 1 1 58 58 ASP N N 15 117.483 0.032 . . . . . A 58 ASP N . 18919 1 501 . 1 1 59 59 ALA H H 1 8.085 0.006 . . . . . A 59 ALA H . 18919 1 502 . 1 1 59 59 ALA HA H 1 4.151 0.005 . . . . . A 59 ALA HA . 18919 1 503 . 1 1 59 59 ALA HB1 H 1 -0.168 0.021 . . . . . A 59 ALA HB1 . 18919 1 504 . 1 1 59 59 ALA HB2 H 1 -0.168 0.021 . . . . . A 59 ALA HB2 . 18919 1 505 . 1 1 59 59 ALA HB3 H 1 -0.168 0.021 . . . . . A 59 ALA HB3 . 18919 1 506 . 1 1 59 59 ALA CA C 13 49.300 0.066 . . . . . A 59 ALA CA . 18919 1 507 . 1 1 59 59 ALA CB C 13 19.658 0.062 . . . . . A 59 ALA CB . 18919 1 508 . 1 1 59 59 ALA N N 15 129.054 0.045 . . . . . A 59 ALA N . 18919 1 509 . 1 1 60 60 THR H H 1 7.617 0.007 . . . . . A 60 THR H . 18919 1 510 . 1 1 60 60 THR HA H 1 2.668 0.005 . . . . . A 60 THR HA . 18919 1 511 . 1 1 60 60 THR HB H 1 3.626 0.009 . . . . . A 60 THR HB . 18919 1 512 . 1 1 60 60 THR HG21 H 1 0.219 0.006 . . . . . A 60 THR HG21 . 18919 1 513 . 1 1 60 60 THR HG22 H 1 0.219 0.006 . . . . . A 60 THR HG22 . 18919 1 514 . 1 1 60 60 THR HG23 H 1 0.219 0.006 . . . . . A 60 THR HG23 . 18919 1 515 . 1 1 60 60 THR CA C 13 68.703 0.072 . . . . . A 60 THR CA . 18919 1 516 . 1 1 60 60 THR CB C 13 68.147 0.027 . . . . . A 60 THR CB . 18919 1 517 . 1 1 60 60 THR CG2 C 13 19.638 0.071 . . . . . A 60 THR CG2 . 18919 1 518 . 1 1 60 60 THR N N 15 117.463 0.023 . . . . . A 60 THR N . 18919 1 519 . 1 1 61 61 GLU H H 1 8.343 0.005 . . . . . A 61 GLU H . 18919 1 520 . 1 1 61 61 GLU HA H 1 3.723 0.008 . . . . . A 61 GLU HA . 18919 1 521 . 1 1 61 61 GLU HB2 H 1 1.668 0.007 . . . . . A 61 GLU HB2 . 18919 1 522 . 1 1 61 61 GLU HB3 H 1 1.636 0.011 . . . . . A 61 GLU HB3 . 18919 1 523 . 1 1 61 61 GLU HG2 H 1 2.065 0.010 . . . . . A 61 GLU HG2 . 18919 1 524 . 1 1 61 61 GLU HG3 H 1 1.969 0.004 . . . . . A 61 GLU HG3 . 18919 1 525 . 1 1 61 61 GLU CA C 13 59.435 0.033 . . . . . A 61 GLU CA . 18919 1 526 . 1 1 61 61 GLU CB C 13 29.021 0.047 . . . . . A 61 GLU CB . 18919 1 527 . 1 1 61 61 GLU N N 15 119.446 0.030 . . . . . A 61 GLU N . 18919 1 528 . 1 1 62 62 ASN H H 1 7.455 0.008 . . . . . A 62 ASN H . 18919 1 529 . 1 1 62 62 ASN HA H 1 4.029 0.008 . . . . . A 62 ASN HA . 18919 1 530 . 1 1 62 62 ASN HB2 H 1 1.862 0.004 . . . . . A 62 ASN HB2 . 18919 1 531 . 1 1 62 62 ASN HB3 H 1 1.410 0.006 . . . . . A 62 ASN HB3 . 18919 1 532 . 1 1 62 62 ASN HD21 H 1 6.501 0.005 . . . . . A 62 ASN HD21 . 18919 1 533 . 1 1 62 62 ASN HD22 H 1 7.221 0.006 . . . . . A 62 ASN HD22 . 18919 1 534 . 1 1 62 62 ASN CA C 13 55.458 0.032 . . . . . A 62 ASN CA . 18919 1 535 . 1 1 62 62 ASN CB C 13 37.658 0.054 . . . . . A 62 ASN CB . 18919 1 536 . 1 1 62 62 ASN N N 15 116.305 0.033 . . . . . A 62 ASN N . 18919 1 537 . 1 1 62 62 ASN ND2 N 15 112.113 0.040 . . . . . A 62 ASN ND2 . 18919 1 538 . 1 1 63 63 PHE H H 1 7.743 0.006 . . . . . A 63 PHE H . 18919 1 539 . 1 1 63 63 PHE HA H 1 2.940 0.008 . . . . . A 63 PHE HA . 18919 1 540 . 1 1 63 63 PHE HB2 H 1 2.614 0.006 . . . . . A 63 PHE HB2 . 18919 1 541 . 1 1 63 63 PHE HB3 H 1 0.555 0.011 . . . . . A 63 PHE HB3 . 18919 1 542 . 1 1 63 63 PHE N N 15 118.171 0.040 . . . . . A 63 PHE N . 18919 1 543 . 1 1 64 64 GLU H H 1 8.647 0.006 . . . . . A 64 GLU H . 18919 1 544 . 1 1 64 64 GLU HA H 1 5.253 0.008 . . . . . A 64 GLU HA . 18919 1 545 . 1 1 64 64 GLU HB2 H 1 2.588 0.007 . . . . . A 64 GLU HB2 . 18919 1 546 . 1 1 64 64 GLU HB3 H 1 2.236 0.005 . . . . . A 64 GLU HB3 . 18919 1 547 . 1 1 64 64 GLU HG2 H 1 2.941 0.008 . . . . . A 64 GLU HG2 . 18919 1 548 . 1 1 64 64 GLU HG3 H 1 2.832 0.008 . . . . . A 64 GLU HG3 . 18919 1 549 . 1 1 64 64 GLU CA C 13 58.725 0.058 . . . . . A 64 GLU CA . 18919 1 550 . 1 1 64 64 GLU CB C 13 29.580 0.065 . . . . . A 64 GLU CB . 18919 1 551 . 1 1 64 64 GLU CG C 13 32.608 0.044 . . . . . A 64 GLU CG . 18919 1 552 . 1 1 64 64 GLU N N 15 120.190 0.018 . . . . . A 64 GLU N . 18919 1 553 . 1 1 65 65 ASP H H 1 8.685 0.005 . . . . . A 65 ASP H . 18919 1 554 . 1 1 65 65 ASP HA H 1 4.651 0.010 . . . . . A 65 ASP HA . 18919 1 555 . 1 1 65 65 ASP HB2 H 1 2.793 0.003 . . . . . A 65 ASP HB2 . 18919 1 556 . 1 1 65 65 ASP HB3 H 1 2.653 0.006 . . . . . A 65 ASP HB3 . 18919 1 557 . 1 1 65 65 ASP CA C 13 57.056 0.017 . . . . . A 65 ASP CA . 18919 1 558 . 1 1 65 65 ASP N N 15 121.685 0.041 . . . . . A 65 ASP N . 18919 1 559 . 1 1 66 66 VAL H H 1 7.963 0.005 . . . . . A 66 VAL H . 18919 1 560 . 1 1 66 66 VAL HA H 1 4.240 0.007 . . . . . A 66 VAL HA . 18919 1 561 . 1 1 66 66 VAL HB H 1 1.396 0.000 . . . . . A 66 VAL HB . 18919 1 562 . 1 1 66 66 VAL CA C 13 65.144 0.071 . . . . . A 66 VAL CA . 18919 1 563 . 1 1 66 66 VAL N N 15 116.169 0.049 . . . . . A 66 VAL N . 18919 1 564 . 1 1 67 67 GLY H H 1 8.895 0.003 . . . . . A 67 GLY H . 18919 1 565 . 1 1 67 67 GLY HA2 H 1 4.762 0.005 . . . . . A 67 GLY HA2 . 18919 1 566 . 1 1 67 67 GLY HA3 H 1 5.048 0.005 . . . . . A 67 GLY HA3 . 18919 1 567 . 1 1 67 67 GLY CA C 13 47.628 0.035 . . . . . A 67 GLY CA . 18919 1 568 . 1 1 67 67 GLY N N 15 109.219 0.035 . . . . . A 67 GLY N . 18919 1 569 . 1 1 68 68 HIS H H 1 11.404 0.024 . . . . . A 68 HIS H . 18919 1 570 . 1 1 69 69 SER H H 1 11.649 0.005 . . . . . A 69 SER H . 18919 1 571 . 1 1 69 69 SER HA H 1 4.808 0.011 . . . . . A 69 SER HA . 18919 1 572 . 1 1 69 69 SER HB2 H 1 4.039 0.006 . . . . . A 69 SER HB2 . 18919 1 573 . 1 1 69 69 SER HB3 H 1 4.341 0.006 . . . . . A 69 SER HB3 . 18919 1 574 . 1 1 69 69 SER CA C 13 58.836 0.044 . . . . . A 69 SER CA . 18919 1 575 . 1 1 69 69 SER CB C 13 65.173 0.053 . . . . . A 69 SER CB . 18919 1 576 . 1 1 69 69 SER N N 15 126.060 0.000 . . . . . A 69 SER N . 18919 1 577 . 1 1 70 70 THR H H 1 9.202 0.003 . . . . . A 70 THR H . 18919 1 578 . 1 1 70 70 THR HA H 1 4.301 0.014 . . . . . A 70 THR HA . 18919 1 579 . 1 1 70 70 THR HB H 1 4.282 0.007 . . . . . A 70 THR HB . 18919 1 580 . 1 1 70 70 THR HG21 H 1 1.401 0.008 . . . . . A 70 THR HG21 . 18919 1 581 . 1 1 70 70 THR HG22 H 1 1.401 0.008 . . . . . A 70 THR HG22 . 18919 1 582 . 1 1 70 70 THR HG23 H 1 1.401 0.008 . . . . . A 70 THR HG23 . 18919 1 583 . 1 1 70 70 THR CA C 13 66.637 0.041 . . . . . A 70 THR CA . 18919 1 584 . 1 1 70 70 THR CB C 13 68.471 0.039 . . . . . A 70 THR CB . 18919 1 585 . 1 1 70 70 THR CG2 C 13 19.786 0.061 . . . . . A 70 THR CG2 . 18919 1 586 . 1 1 70 70 THR N N 15 116.948 0.041 . . . . . A 70 THR N . 18919 1 587 . 1 1 71 71 ASP H H 1 8.192 0.009 . . . . . A 71 ASP H . 18919 1 588 . 1 1 71 71 ASP HA H 1 4.290 0.007 . . . . . A 71 ASP HA . 18919 1 589 . 1 1 71 71 ASP HB2 H 1 2.394 0.005 . . . . . A 71 ASP HB2 . 18919 1 590 . 1 1 71 71 ASP HB3 H 1 2.290 0.008 . . . . . A 71 ASP HB3 . 18919 1 591 . 1 1 71 71 ASP N N 15 121.902 0.030 . . . . . A 71 ASP N . 18919 1 592 . 1 1 72 72 ALA H H 1 8.718 0.006 . . . . . A 72 ALA H . 18919 1 593 . 1 1 72 72 ALA HA H 1 3.902 0.002 . . . . . A 72 ALA HA . 18919 1 594 . 1 1 72 72 ALA HB1 H 1 2.337 0.007 . . . . . A 72 ALA HB1 . 18919 1 595 . 1 1 72 72 ALA HB2 H 1 2.337 0.007 . . . . . A 72 ALA HB2 . 18919 1 596 . 1 1 72 72 ALA HB3 H 1 2.337 0.007 . . . . . A 72 ALA HB3 . 18919 1 597 . 1 1 72 72 ALA N N 15 124.910 0.047 . . . . . A 72 ALA N . 18919 1 598 . 1 1 73 73 ARG H H 1 9.195 0.004 . . . . . A 73 ARG H . 18919 1 599 . 1 1 73 73 ARG HA H 1 4.522 0.010 . . . . . A 73 ARG HA . 18919 1 600 . 1 1 73 73 ARG HB2 H 1 2.754 0.007 . . . . . A 73 ARG HB2 . 18919 1 601 . 1 1 73 73 ARG HB3 H 1 2.530 0.005 . . . . . A 73 ARG HB3 . 18919 1 602 . 1 1 73 73 ARG HG2 H 1 2.458 0.007 . . . . . A 73 ARG HG2 . 18919 1 603 . 1 1 73 73 ARG HG3 H 1 2.458 0.007 . . . . . A 73 ARG HG3 . 18919 1 604 . 1 1 73 73 ARG HD2 H 1 3.049 0.004 . . . . . A 73 ARG HD2 . 18919 1 605 . 1 1 73 73 ARG HD3 H 1 3.049 0.004 . . . . . A 73 ARG HD3 . 18919 1 606 . 1 1 73 73 ARG CA C 13 60.342 0.029 . . . . . A 73 ARG CA . 18919 1 607 . 1 1 73 73 ARG N N 15 119.548 0.040 . . . . . A 73 ARG N . 18919 1 608 . 1 1 74 74 GLU H H 1 8.900 0.004 . . . . . A 74 GLU H . 18919 1 609 . 1 1 74 74 GLU HA H 1 4.062 0.004 . . . . . A 74 GLU HA . 18919 1 610 . 1 1 74 74 GLU HB2 H 1 2.103 0.007 . . . . . A 74 GLU HB2 . 18919 1 611 . 1 1 74 74 GLU HB3 H 1 2.002 0.003 . . . . . A 74 GLU HB3 . 18919 1 612 . 1 1 74 74 GLU HG2 H 1 2.371 0.006 . . . . . A 74 GLU HG2 . 18919 1 613 . 1 1 74 74 GLU HG3 H 1 2.254 0.004 . . . . . A 74 GLU HG3 . 18919 1 614 . 1 1 74 74 GLU CA C 13 59.203 0.045 . . . . . A 74 GLU CA . 18919 1 615 . 1 1 74 74 GLU CB C 13 29.218 0.022 . . . . . A 74 GLU CB . 18919 1 616 . 1 1 74 74 GLU CG C 13 32.691 0.102 . . . . . A 74 GLU CG . 18919 1 617 . 1 1 74 74 GLU N N 15 123.515 0.026 . . . . . A 74 GLU N . 18919 1 618 . 1 1 75 75 LEU H H 1 8.162 0.006 . . . . . A 75 LEU H . 18919 1 619 . 1 1 75 75 LEU HA H 1 4.002 0.006 . . . . . A 75 LEU HA . 18919 1 620 . 1 1 75 75 LEU HB2 H 1 1.831 0.010 . . . . . A 75 LEU HB2 . 18919 1 621 . 1 1 75 75 LEU HB3 H 1 1.503 0.012 . . . . . A 75 LEU HB3 . 18919 1 622 . 1 1 75 75 LEU HG H 1 1.159 0.002 . . . . . A 75 LEU HG . 18919 1 623 . 1 1 75 75 LEU HD11 H 1 1.167 0.000 . . . . . A 75 LEU HD11 . 18919 1 624 . 1 1 75 75 LEU HD12 H 1 1.167 0.000 . . . . . A 75 LEU HD12 . 18919 1 625 . 1 1 75 75 LEU HD13 H 1 1.167 0.000 . . . . . A 75 LEU HD13 . 18919 1 626 . 1 1 75 75 LEU CA C 13 57.114 0.050 . . . . . A 75 LEU CA . 18919 1 627 . 1 1 75 75 LEU CB C 13 41.362 0.026 . . . . . A 75 LEU CB . 18919 1 628 . 1 1 75 75 LEU CG C 13 24.420 0.013 . . . . . A 75 LEU CG . 18919 1 629 . 1 1 75 75 LEU N N 15 122.445 0.048 . . . . . A 75 LEU N . 18919 1 630 . 1 1 76 76 SER H H 1 8.326 0.005 . . . . . A 76 SER H . 18919 1 631 . 1 1 76 76 SER HA H 1 3.662 0.010 . . . . . A 76 SER HA . 18919 1 632 . 1 1 76 76 SER HB2 H 1 3.273 0.004 . . . . . A 76 SER HB2 . 18919 1 633 . 1 1 76 76 SER HB3 H 1 3.273 0.004 . . . . . A 76 SER HB3 . 18919 1 634 . 1 1 76 76 SER CA C 13 61.736 0.070 . . . . . A 76 SER CA . 18919 1 635 . 1 1 76 76 SER N N 15 114.992 0.035 . . . . . A 76 SER N . 18919 1 636 . 1 1 77 77 LYS H H 1 7.012 0.006 . . . . . A 77 LYS H . 18919 1 637 . 1 1 77 77 LYS HA H 1 3.845 0.007 . . . . . A 77 LYS HA . 18919 1 638 . 1 1 77 77 LYS HB2 H 1 1.737 0.006 . . . . . A 77 LYS HB2 . 18919 1 639 . 1 1 77 77 LYS HB3 H 1 1.586 0.004 . . . . . A 77 LYS HB3 . 18919 1 640 . 1 1 77 77 LYS HG2 H 1 1.354 0.003 . . . . . A 77 LYS HG2 . 18919 1 641 . 1 1 77 77 LYS HG3 H 1 1.354 0.003 . . . . . A 77 LYS HG3 . 18919 1 642 . 1 1 77 77 LYS CA C 13 58.325 0.055 . . . . . A 77 LYS CA . 18919 1 643 . 1 1 77 77 LYS N N 15 120.259 0.022 . . . . . A 77 LYS N . 18919 1 644 . 1 1 78 78 THR H H 1 7.457 0.004 . . . . . A 78 THR H . 18919 1 645 . 1 1 78 78 THR HA H 1 3.738 0.004 . . . . . A 78 THR HA . 18919 1 646 . 1 1 78 78 THR HB H 1 3.524 0.007 . . . . . A 78 THR HB . 18919 1 647 . 1 1 78 78 THR HG21 H 1 0.825 0.011 . . . . . A 78 THR HG21 . 18919 1 648 . 1 1 78 78 THR HG22 H 1 0.825 0.011 . . . . . A 78 THR HG22 . 18919 1 649 . 1 1 78 78 THR HG23 H 1 0.825 0.011 . . . . . A 78 THR HG23 . 18919 1 650 . 1 1 78 78 THR CA C 13 63.464 0.015 . . . . . A 78 THR CA . 18919 1 651 . 1 1 78 78 THR CB C 13 69.046 0.059 . . . . . A 78 THR CB . 18919 1 652 . 1 1 78 78 THR CG2 C 13 17.942 0.053 . . . . . A 78 THR CG2 . 18919 1 653 . 1 1 78 78 THR N N 15 109.868 0.017 . . . . . A 78 THR N . 18919 1 654 . 1 1 79 79 PHE H H 1 7.115 0.006 . . . . . A 79 PHE H . 18919 1 655 . 1 1 79 79 PHE HA H 1 3.382 0.006 . . . . . A 79 PHE HA . 18919 1 656 . 1 1 79 79 PHE HB2 H 1 2.293 0.006 . . . . . A 79 PHE HB2 . 18919 1 657 . 1 1 79 79 PHE HB3 H 1 2.293 0.006 . . . . . A 79 PHE HB3 . 18919 1 658 . 1 1 79 79 PHE HD1 H 1 6.550 0.005 . . . . . A 79 PHE HD1 . 18919 1 659 . 1 1 79 79 PHE HD2 H 1 6.550 0.005 . . . . . A 79 PHE HD2 . 18919 1 660 . 1 1 79 79 PHE HE1 H 1 6.929 0.002 . . . . . A 79 PHE HE1 . 18919 1 661 . 1 1 79 79 PHE HE2 H 1 6.929 0.002 . . . . . A 79 PHE HE2 . 18919 1 662 . 1 1 79 79 PHE HZ H 1 6.807 0.006 . . . . . A 79 PHE HZ . 18919 1 663 . 1 1 79 79 PHE CA C 13 56.746 0.032 . . . . . A 79 PHE CA . 18919 1 664 . 1 1 79 79 PHE CB C 13 39.998 0.061 . . . . . A 79 PHE CB . 18919 1 665 . 1 1 79 79 PHE N N 15 118.163 0.031 . . . . . A 79 PHE N . 18919 1 666 . 1 1 80 80 ILE H H 1 6.598 0.009 . . . . . A 80 ILE H . 18919 1 667 . 1 1 80 80 ILE HA H 1 3.221 0.009 . . . . . A 80 ILE HA . 18919 1 668 . 1 1 80 80 ILE HB H 1 1.205 0.007 . . . . . A 80 ILE HB . 18919 1 669 . 1 1 80 80 ILE HG12 H 1 -0.526 0.011 . . . . . A 80 ILE HG12 . 18919 1 670 . 1 1 80 80 ILE HG13 H 1 -0.526 0.011 . . . . . A 80 ILE HG13 . 18919 1 671 . 1 1 80 80 ILE HG21 H 1 0.609 0.012 . . . . . A 80 ILE HG21 . 18919 1 672 . 1 1 80 80 ILE HG22 H 1 1.104 0.004 . . . . . A 80 ILE HG22 . 18919 1 673 . 1 1 80 80 ILE HG23 H 1 0.514 0.003 . . . . . A 80 ILE HG23 . 18919 1 674 . 1 1 80 80 ILE HD11 H 1 0.552 0.008 . . . . . A 80 ILE HD11 . 18919 1 675 . 1 1 80 80 ILE HD12 H 1 0.552 0.008 . . . . . A 80 ILE HD12 . 18919 1 676 . 1 1 80 80 ILE HD13 H 1 0.552 0.008 . . . . . A 80 ILE HD13 . 18919 1 677 . 1 1 80 80 ILE CA C 13 62.573 0.073 . . . . . A 80 ILE CA . 18919 1 678 . 1 1 80 80 ILE CB C 13 38.526 0.064 . . . . . A 80 ILE CB . 18919 1 679 . 1 1 80 80 ILE CG1 C 13 29.531 5.929 . . . . . A 80 ILE CG1 . 18919 1 680 . 1 1 80 80 ILE CG2 C 13 21.642 0.023 . . . . . A 80 ILE CG2 . 18919 1 681 . 1 1 80 80 ILE N N 15 120.554 0.055 . . . . . A 80 ILE N . 18919 1 682 . 1 1 81 81 ILE H H 1 8.412 0.007 . . . . . A 81 ILE H . 18919 1 683 . 1 1 81 81 ILE HA H 1 4.338 0.006 . . . . . A 81 ILE HA . 18919 1 684 . 1 1 81 81 ILE HB H 1 1.552 0.007 . . . . . A 81 ILE HB . 18919 1 685 . 1 1 81 81 ILE HG21 H 1 0.142 0.265 . . . . . A 81 ILE HG21 . 18919 1 686 . 1 1 81 81 ILE HG22 H 1 0.483 0.012 . . . . . A 81 ILE HG22 . 18919 1 687 . 1 1 81 81 ILE HG23 H 1 -0.316 0.008 . . . . . A 81 ILE HG23 . 18919 1 688 . 1 1 81 81 ILE HD11 H 1 -1.384 0.007 . . . . . A 81 ILE HD11 . 18919 1 689 . 1 1 81 81 ILE HD12 H 1 -1.384 0.007 . . . . . A 81 ILE HD12 . 18919 1 690 . 1 1 81 81 ILE HD13 H 1 -1.384 0.007 . . . . . A 81 ILE HD13 . 18919 1 691 . 1 1 81 81 ILE CA C 13 60.215 0.051 . . . . . A 81 ILE CA . 18919 1 692 . 1 1 81 81 ILE CB C 13 39.336 0.043 . . . . . A 81 ILE CB . 18919 1 693 . 1 1 81 81 ILE CG1 C 13 22.688 0.000 . . . . . A 81 ILE CG1 . 18919 1 694 . 1 1 81 81 ILE CG2 C 13 15.562 0.089 . . . . . A 81 ILE CG2 . 18919 1 695 . 1 1 81 81 ILE CD1 C 13 9.050 0.044 . . . . . A 81 ILE CD1 . 18919 1 696 . 1 1 81 81 ILE N N 15 119.736 0.032 . . . . . A 81 ILE N . 18919 1 697 . 1 1 82 82 GLY H H 1 7.134 0.005 . . . . . A 82 GLY H . 18919 1 698 . 1 1 82 82 GLY HA2 H 1 4.141 0.007 . . . . . A 82 GLY HA2 . 18919 1 699 . 1 1 82 82 GLY HA3 H 1 3.850 0.005 . . . . . A 82 GLY HA3 . 18919 1 700 . 1 1 82 82 GLY CA C 13 45.133 0.039 . . . . . A 82 GLY CA . 18919 1 701 . 1 1 82 82 GLY N N 15 110.926 0.044 . . . . . A 82 GLY N . 18919 1 702 . 1 1 83 83 GLU H H 1 8.822 0.006 . . . . . A 83 GLU H . 18919 1 703 . 1 1 83 83 GLU HA H 1 4.885 0.006 . . . . . A 83 GLU HA . 18919 1 704 . 1 1 83 83 GLU HB2 H 1 1.959 0.005 . . . . . A 83 GLU HB2 . 18919 1 705 . 1 1 83 83 GLU HB3 H 1 1.485 0.006 . . . . . A 83 GLU HB3 . 18919 1 706 . 1 1 83 83 GLU HG2 H 1 1.949 0.009 . . . . . A 83 GLU HG2 . 18919 1 707 . 1 1 83 83 GLU HG3 H 1 1.949 0.009 . . . . . A 83 GLU HG3 . 18919 1 708 . 1 1 83 83 GLU CA C 13 54.118 0.053 . . . . . A 83 GLU CA . 18919 1 709 . 1 1 83 83 GLU CB C 13 34.459 0.012 . . . . . A 83 GLU CB . 18919 1 710 . 1 1 83 83 GLU N N 15 118.478 0.027 . . . . . A 83 GLU N . 18919 1 711 . 1 1 84 84 LEU H H 1 8.553 0.007 . . . . . A 84 LEU H . 18919 1 712 . 1 1 84 84 LEU HA H 1 4.360 0.002 . . . . . A 84 LEU HA . 18919 1 713 . 1 1 84 84 LEU HB2 H 1 2.024 0.008 . . . . . A 84 LEU HB2 . 18919 1 714 . 1 1 84 84 LEU HB3 H 1 0.754 0.003 . . . . . A 84 LEU HB3 . 18919 1 715 . 1 1 84 84 LEU CB C 13 43.262 0.014 . . . . . A 84 LEU CB . 18919 1 716 . 1 1 84 84 LEU N N 15 123.165 0.049 . . . . . A 84 LEU N . 18919 1 717 . 1 1 85 85 HIS H H 1 8.850 0.005 . . . . . A 85 HIS H . 18919 1 718 . 1 1 85 85 HIS HA H 1 3.547 0.009 . . . . . A 85 HIS HA . 18919 1 719 . 1 1 85 85 HIS HB2 H 1 2.635 0.017 . . . . . A 85 HIS HB2 . 18919 1 720 . 1 1 85 85 HIS HB3 H 1 2.362 0.004 . . . . . A 85 HIS HB3 . 18919 1 721 . 1 1 85 85 HIS HD2 H 1 6.779 0.004 . . . . . A 85 HIS HD2 . 18919 1 722 . 1 1 85 85 HIS HE1 H 1 7.320 0.000 . . . . . A 85 HIS HE1 . 18919 1 723 . 1 1 85 85 HIS CA C 13 56.379 0.080 . . . . . A 85 HIS CA . 18919 1 724 . 1 1 85 85 HIS N N 15 130.883 0.016 . . . . . A 85 HIS N . 18919 1 725 . 1 1 86 86 PRO HA H 1 3.478 0.009 . . . . . A 86 PRO HA . 18919 1 726 . 1 1 86 86 PRO HG2 H 1 1.165 0.007 . . . . . A 86 PRO HG2 . 18919 1 727 . 1 1 86 86 PRO HD2 H 1 2.010 0.019 . . . . . A 86 PRO HD2 . 18919 1 728 . 1 1 86 86 PRO HD3 H 1 1.342 0.075 . . . . . A 86 PRO HD3 . 18919 1 729 . 1 1 86 86 PRO CA C 13 65.353 0.051 . . . . . A 86 PRO CA . 18919 1 730 . 1 1 86 86 PRO CG C 13 22.693 0.044 . . . . . A 86 PRO CG . 18919 1 731 . 1 1 86 86 PRO CD C 13 49.551 0.030 . . . . . A 86 PRO CD . 18919 1 732 . 1 1 87 87 ASP H H 1 10.889 0.007 . . . . . A 87 ASP H . 18919 1 733 . 1 1 87 87 ASP HA H 1 4.246 0.007 . . . . . A 87 ASP HA . 18919 1 734 . 1 1 87 87 ASP HB2 H 1 2.478 0.001 . . . . . A 87 ASP HB2 . 18919 1 735 . 1 1 87 87 ASP HB3 H 1 2.439 0.000 . . . . . A 87 ASP HB3 . 18919 1 736 . 1 1 87 87 ASP CA C 13 56.389 0.039 . . . . . A 87 ASP CA . 18919 1 737 . 1 1 87 87 ASP N N 15 121.230 0.049 . . . . . A 87 ASP N . 18919 1 738 . 1 1 88 88 ASP H H 1 7.946 0.005 . . . . . A 88 ASP H . 18919 1 739 . 1 1 88 88 ASP HA H 1 4.364 0.003 . . . . . A 88 ASP HA . 18919 1 740 . 1 1 88 88 ASP HB2 H 1 2.701 0.003 . . . . . A 88 ASP HB2 . 18919 1 741 . 1 1 88 88 ASP HB3 H 1 2.449 0.006 . . . . . A 88 ASP HB3 . 18919 1 742 . 1 1 88 88 ASP N N 15 117.642 0.025 . . . . . A 88 ASP N . 18919 1 743 . 1 1 89 89 ARG H H 1 7.080 0.005 . . . . . A 89 ARG H . 18919 1 744 . 1 1 89 89 ARG HA H 1 3.692 0.004 . . . . . A 89 ARG HA . 18919 1 745 . 1 1 89 89 ARG HB2 H 1 0.857 0.000 . . . . . A 89 ARG HB2 . 18919 1 746 . 1 1 89 89 ARG HB3 H 1 1.500 0.003 . . . . . A 89 ARG HB3 . 18919 1 747 . 1 1 89 89 ARG HG2 H 1 0.672 0.003 . . . . . A 89 ARG HG2 . 18919 1 748 . 1 1 89 89 ARG HG3 H 1 0.672 0.003 . . . . . A 89 ARG HG3 . 18919 1 749 . 1 1 89 89 ARG CA C 13 59.103 0.079 . . . . . A 89 ARG CA . 18919 1 750 . 1 1 89 89 ARG CG C 13 24.715 0.051 . . . . . A 89 ARG CG . 18919 1 751 . 1 1 89 89 ARG N N 15 119.774 0.044 . . . . . A 89 ARG N . 18919 1 752 . 1 1 90 90 SER HA H 1 4.666 0.014 . . . . . A 90 SER HA . 18919 1 753 . 1 1 90 90 SER HB2 H 1 3.683 0.000 . . . . . A 90 SER HB2 . 18919 1 754 . 1 1 90 90 SER HB3 H 1 3.683 0.000 . . . . . A 90 SER HB3 . 18919 1 755 . 1 1 91 91 LYS H H 1 7.527 0.000 . . . . . A 91 LYS H . 18919 1 756 . 1 1 91 91 LYS HA H 1 4.074 0.000 . . . . . A 91 LYS HA . 18919 1 757 . 1 1 91 91 LYS HE2 H 1 2.854 0.000 . . . . . A 91 LYS HE2 . 18919 1 758 . 1 1 91 91 LYS HE3 H 1 2.854 0.000 . . . . . A 91 LYS HE3 . 18919 1 759 . 1 1 92 92 LEU H H 1 7.385 0.007 . . . . . A 92 LEU H . 18919 1 760 . 1 1 92 92 LEU HA H 1 4.187 0.010 . . . . . A 92 LEU HA . 18919 1 761 . 1 1 92 92 LEU HB2 H 1 1.466 0.001 . . . . . A 92 LEU HB2 . 18919 1 762 . 1 1 92 92 LEU HB3 H 1 1.507 0.000 . . . . . A 92 LEU HB3 . 18919 1 763 . 1 1 92 92 LEU HD11 H 1 0.657 0.001 . . . . . A 92 LEU HD11 . 18919 1 764 . 1 1 92 92 LEU HD12 H 1 0.657 0.001 . . . . . A 92 LEU HD12 . 18919 1 765 . 1 1 92 92 LEU HD13 H 1 0.657 0.001 . . . . . A 92 LEU HD13 . 18919 1 766 . 1 1 92 92 LEU HD21 H 1 0.722 0.010 . . . . . A 92 LEU HD21 . 18919 1 767 . 1 1 92 92 LEU HD22 H 1 0.722 0.010 . . . . . A 92 LEU HD22 . 18919 1 768 . 1 1 92 92 LEU HD23 H 1 0.722 0.010 . . . . . A 92 LEU HD23 . 18919 1 769 . 1 1 92 92 LEU N N 15 119.376 0.015 . . . . . A 92 LEU N . 18919 1 770 . 1 1 93 93 SER H H 1 7.759 0.003 . . . . . A 93 SER H . 18919 1 771 . 1 1 93 93 SER HA H 1 4.238 0.000 . . . . . A 93 SER HA . 18919 1 772 . 1 1 93 93 SER HB2 H 1 3.673 0.000 . . . . . A 93 SER HB2 . 18919 1 773 . 1 1 93 93 SER HB3 H 1 3.673 0.000 . . . . . A 93 SER HB3 . 18919 1 774 . 1 1 93 93 SER N N 15 115.743 0.043 . . . . . A 93 SER N . 18919 1 775 . 1 1 94 94 LYS H H 1 8.186 0.000 . . . . . A 94 LYS H . 18919 1 776 . 1 1 94 94 LYS HB2 H 1 1.533 0.002 . . . . . A 94 LYS HB2 . 18919 1 777 . 1 1 94 94 LYS HD2 H 1 1.266 0.000 . . . . . A 94 LYS HD2 . 18919 1 778 . 1 1 94 94 LYS HD3 H 1 1.266 0.000 . . . . . A 94 LYS HD3 . 18919 1 779 . 1 1 95 95 PRO HA H 1 4.254 0.086 . . . . . A 95 PRO HA . 18919 1 780 . 1 1 95 95 PRO HB2 H 1 1.806 0.001 . . . . . A 95 PRO HB2 . 18919 1 781 . 1 1 95 95 PRO HB3 H 1 2.111 0.001 . . . . . A 95 PRO HB3 . 18919 1 782 . 1 1 95 95 PRO HG2 H 1 1.703 0.009 . . . . . A 95 PRO HG2 . 18919 1 783 . 1 1 95 95 PRO HG3 H 1 1.703 0.009 . . . . . A 95 PRO HG3 . 18919 1 784 . 1 1 95 95 PRO HD2 H 1 3.455 0.005 . . . . . A 95 PRO HD2 . 18919 1 785 . 1 1 95 95 PRO HD3 H 1 3.616 0.007 . . . . . A 95 PRO HD3 . 18919 1 786 . 1 1 95 95 PRO CA C 13 62.899 0.088 . . . . . A 95 PRO CA . 18919 1 787 . 1 1 95 95 PRO CD C 13 47.535 0.059 . . . . . A 95 PRO CD . 18919 1 788 . 1 1 96 96 MET H H 1 8.335 0.002 . . . . . A 96 MET H . 18919 1 789 . 1 1 96 96 MET HA H 1 4.212 0.007 . . . . . A 96 MET HA . 18919 1 790 . 1 1 96 96 MET HB2 H 1 2.105 0.004 . . . . . A 96 MET HB2 . 18919 1 791 . 1 1 96 96 MET HB3 H 1 1.880 0.008 . . . . . A 96 MET HB3 . 18919 1 792 . 1 1 96 96 MET HG2 H 1 2.411 0.006 . . . . . A 96 MET HG2 . 18919 1 793 . 1 1 96 96 MET HG3 H 1 2.411 0.006 . . . . . A 96 MET HG3 . 18919 1 794 . 1 1 96 96 MET CB C 13 32.140 0.312 . . . . . A 96 MET CB . 18919 1 795 . 1 1 96 96 MET N N 15 120.778 0.047 . . . . . A 96 MET N . 18919 1 796 . 1 1 97 97 GLU H H 1 8.325 0.054 . . . . . A 97 GLU H . 18919 1 797 . 1 1 97 97 GLU HA H 1 4.191 0.000 . . . . . A 97 GLU HA . 18919 1 798 . 1 1 97 97 GLU HB2 H 1 1.877 0.000 . . . . . A 97 GLU HB2 . 18919 1 799 . 1 1 97 97 GLU HB3 H 1 1.784 0.004 . . . . . A 97 GLU HB3 . 18919 1 800 . 1 1 97 97 GLU HG2 H 1 2.072 0.019 . . . . . A 97 GLU HG2 . 18919 1 801 . 1 1 97 97 GLU HG3 H 1 2.072 0.019 . . . . . A 97 GLU HG3 . 18919 1 802 . 1 1 97 97 GLU N N 15 122.485 0.032 . . . . . A 97 GLU N . 18919 1 803 . 1 1 98 98 THR H H 1 8.076 0.003 . . . . . A 98 THR H . 18919 1 804 . 1 1 98 98 THR HA H 1 4.179 0.005 . . . . . A 98 THR HA . 18919 1 805 . 1 1 98 98 THR HB H 1 4.023 0.056 . . . . . A 98 THR HB . 18919 1 806 . 1 1 98 98 THR HG21 H 1 1.017 0.002 . . . . . A 98 THR HG21 . 18919 1 807 . 1 1 98 98 THR HG22 H 1 1.017 0.002 . . . . . A 98 THR HG22 . 18919 1 808 . 1 1 98 98 THR HG23 H 1 1.017 0.002 . . . . . A 98 THR HG23 . 18919 1 809 . 1 1 98 98 THR N N 15 116.270 0.029 . . . . . A 98 THR N . 18919 1 810 . 1 1 99 99 LEU H H 1 8.150 0.005 . . . . . A 99 LEU H . 18919 1 811 . 1 1 99 99 LEU HA H 1 4.087 0.000 . . . . . A 99 LEU HA . 18919 1 812 . 1 1 99 99 LEU HG H 1 1.431 0.008 . . . . . A 99 LEU HG . 18919 1 813 . 1 1 99 99 LEU HD11 H 1 0.721 0.003 . . . . . A 99 LEU HD11 . 18919 1 814 . 1 1 99 99 LEU HD12 H 1 0.721 0.003 . . . . . A 99 LEU HD12 . 18919 1 815 . 1 1 99 99 LEU HD13 H 1 0.721 0.003 . . . . . A 99 LEU HD13 . 18919 1 816 . 1 1 99 99 LEU N N 15 125.629 0.042 . . . . . A 99 LEU N . 18919 1 817 . 1 1 100 100 ILE H H 1 8.113 0.000 . . . . . A 100 ILE H . 18919 1 818 . 1 1 101 101 THR H H 1 8.114 0.000 . . . . . A 101 THR H . 18919 1 819 . 1 1 101 101 THR HA H 1 4.043 0.004 . . . . . A 101 THR HA . 18919 1 820 . 1 1 101 101 THR HG21 H 1 1.017 0.000 . . . . . A 101 THR HG21 . 18919 1 821 . 1 1 101 101 THR HG22 H 1 1.017 0.000 . . . . . A 101 THR HG22 . 18919 1 822 . 1 1 101 101 THR HG23 H 1 1.017 0.000 . . . . . A 101 THR HG23 . 18919 1 823 . 1 1 101 101 THR N N 15 118.648 0.010 . . . . . A 101 THR N . 18919 1 824 . 1 1 102 102 THR H H 1 8.021 0.006 . . . . . A 102 THR H . 18919 1 825 . 1 1 102 102 THR HA H 1 4.242 0.001 . . . . . A 102 THR HA . 18919 1 826 . 1 1 102 102 THR HB H 1 4.033 0.008 . . . . . A 102 THR HB . 18919 1 827 . 1 1 102 102 THR HG21 H 1 1.020 0.004 . . . . . A 102 THR HG21 . 18919 1 828 . 1 1 102 102 THR HG22 H 1 1.020 0.004 . . . . . A 102 THR HG22 . 18919 1 829 . 1 1 102 102 THR HG23 H 1 1.020 0.004 . . . . . A 102 THR HG23 . 18919 1 830 . 1 1 102 102 THR CB C 13 69.733 0.026 . . . . . A 102 THR CB . 18919 1 831 . 1 1 102 102 THR N N 15 117.268 0.026 . . . . . A 102 THR N . 18919 1 832 . 1 1 103 103 VAL H H 1 8.032 0.007 . . . . . A 103 VAL H . 18919 1 833 . 1 1 103 103 VAL HA H 1 3.935 0.006 . . . . . A 103 VAL HA . 18919 1 834 . 1 1 103 103 VAL HB H 1 1.894 0.005 . . . . . A 103 VAL HB . 18919 1 835 . 1 1 103 103 VAL HG11 H 1 0.731 0.005 . . . . . A 103 VAL HG11 . 18919 1 836 . 1 1 103 103 VAL HG12 H 1 0.731 0.005 . . . . . A 103 VAL HG12 . 18919 1 837 . 1 1 103 103 VAL HG13 H 1 0.731 0.005 . . . . . A 103 VAL HG13 . 18919 1 838 . 1 1 103 103 VAL HG21 H 1 0.731 0.005 . . . . . A 103 VAL HG21 . 18919 1 839 . 1 1 103 103 VAL HG22 H 1 0.731 0.005 . . . . . A 103 VAL HG22 . 18919 1 840 . 1 1 103 103 VAL HG23 H 1 0.731 0.005 . . . . . A 103 VAL HG23 . 18919 1 841 . 1 1 103 103 VAL CA C 13 61.984 0.051 . . . . . A 103 VAL CA . 18919 1 842 . 1 1 103 103 VAL CB C 13 32.581 0.053 . . . . . A 103 VAL CB . 18919 1 843 . 1 1 103 103 VAL CG1 C 13 17.807 0.124 . . . . . A 103 VAL CG1 . 18919 1 844 . 1 1 103 103 VAL N N 15 122.333 0.025 . . . . . A 103 VAL N . 18919 1 845 . 1 1 104 104 ASP H H 1 8.281 0.005 . . . . . A 104 ASP H . 18919 1 846 . 1 1 104 104 ASP HA H 1 4.473 0.003 . . . . . A 104 ASP HA . 18919 1 847 . 1 1 104 104 ASP HB2 H 1 2.573 0.011 . . . . . A 104 ASP HB2 . 18919 1 848 . 1 1 104 104 ASP HB3 H 1 2.471 0.000 . . . . . A 104 ASP HB3 . 18919 1 849 . 1 1 104 104 ASP N N 15 124.499 0.018 . . . . . A 104 ASP N . 18919 1 850 . 1 1 105 105 SER HA H 1 4.114 0.000 . . . . . . 105 SER HA . 18919 1 851 . 1 1 105 105 SER HB2 H 1 4.004 0.000 . . . . . . 105 SER QB . 18919 1 852 . 1 1 105 105 SER HB3 H 1 4.004 0.000 . . . . . . 105 SER QB . 18919 1 853 . 1 1 106 106 ASN H H 1 7.581 0.002 . . . . . . 106 ASN H . 18919 1 854 . 1 1 106 106 ASN HA H 1 4.264 0.000 . . . . . . 106 ASN HA . 18919 1 855 . 1 1 106 106 ASN HB2 H 1 2.977 0.000 . . . . . . 106 ASN HB2 . 18919 1 856 . 1 1 106 106 ASN HB3 H 1 2.782 0.000 . . . . . . 106 ASN HB3 . 18919 1 857 . 1 1 106 106 ASN N N 15 127.088 0.028 . . . . . . 106 ASN N . 18919 1 858 . 1 1 111 111 THR HG21 H 1 1.025 0.001 . . . . . . 111 THR QG2 . 18919 1 859 . 1 1 111 111 THR HG22 H 1 1.025 0.001 . . . . . . 111 THR QG2 . 18919 1 860 . 1 1 111 111 THR HG23 H 1 1.025 0.001 . . . . . . 111 THR QG2 . 18919 1 861 . 1 1 112 112 ASN HB2 H 1 2.647 0.004 . . . . . . 112 ASN HB2 . 18919 1 862 . 1 1 112 112 ASN HB3 H 1 2.705 0.003 . . . . . . 112 ASN HB3 . 18919 1 863 . 1 1 112 112 ASN HD21 H 1 6.815 0.005 . . . . . . 112 ASN HD21 . 18919 1 864 . 1 1 112 112 ASN HD22 H 1 7.566 0.004 . . . . . . 112 ASN HD22 . 18919 1 865 . 1 1 112 112 ASN ND2 N 15 113.640 0.051 . . . . . . 112 ASN ND2 . 18919 1 866 . 1 1 113 113 TRP HA H 1 4.266 0.000 . . . . . . 113 TRP HA . 18919 1 867 . 1 1 113 113 TRP HB2 H 1 2.855 0.000 . . . . . . 113 TRP QB . 18919 1 868 . 1 1 113 113 TRP HB3 H 1 2.855 0.000 . . . . . . 113 TRP QB . 18919 1 869 . 1 1 114 114 VAL HA H 1 3.834 0.000 . . . . . . 114 VAL HA . 18919 1 870 . 1 1 116 116 PRO HB2 H 1 2.075 0.000 . . . . . . 116 PRO QB . 18919 1 871 . 1 1 116 116 PRO HB3 H 1 2.075 0.000 . . . . . . 116 PRO QB . 18919 1 872 . 1 1 116 116 PRO HG2 H 1 1.774 0.000 . . . . . . 116 PRO QG . 18919 1 873 . 1 1 116 116 PRO HG3 H 1 1.774 0.000 . . . . . . 116 PRO QG . 18919 1 874 . 1 1 116 116 PRO HD3 H 1 3.271 0.003 . . . . . . 116 PRO HD3 . 18919 1 875 . 1 1 116 116 PRO CD C 13 47.675 0.111 . . . . . . 116 PRO CD . 18919 1 876 . 1 1 120 120 ALA HA H 1 3.652 0.000 . . . . . . 120 ALA HA . 18919 1 877 . 1 1 122 122 ILE H H 1 7.758 0.000 . . . . . . 122 ILE H . 18919 1 878 . 1 1 122 122 ILE HA H 1 4.474 0.690 . . . . . . 122 ILE HA . 18919 1 879 . 1 1 122 122 ILE HB H 1 1.533 0.000 . . . . . . 122 ILE HB . 18919 1 880 . 1 1 123 123 VAL HA H 1 4.207 0.000 . . . . . . 123 VAL HA . 18919 1 881 . 1 1 123 123 VAL HG11 H 1 -2.403 0.000 . . . . . . 123 VAL HG1 . 18919 1 882 . 1 1 123 123 VAL HG12 H 1 -2.403 0.000 . . . . . . 123 VAL HG1 . 18919 1 883 . 1 1 123 123 VAL HG13 H 1 -2.403 0.000 . . . . . . 123 VAL HG1 . 18919 1 884 . 1 1 124 124 ALA H H 1 8.154 0.003 . . . . . . 124 ALA H . 18919 1 885 . 1 1 124 124 ALA HB1 H 1 1.230 0.006 . . . . . . 124 ALA QB . 18919 1 886 . 1 1 124 124 ALA HB2 H 1 1.230 0.006 . . . . . . 124 ALA QB . 18919 1 887 . 1 1 124 124 ALA HB3 H 1 1.230 0.006 . . . . . . 124 ALA QB . 18919 1 888 . 1 1 124 124 ALA N N 15 124.593 0.010 . . . . . . 124 ALA N . 18919 1 889 . 1 1 125 125 LEU HA H 1 4.888 0.003 . . . . . . 125 LEU HA . 18919 1 890 . 1 1 126 126 MET H H 1 8.144 0.013 . . . . . . 126 MET H . 18919 1 891 . 1 1 126 126 MET HA H 1 4.040 0.002 . . . . . . 126 MET HA . 18919 1 892 . 1 1 126 126 MET HB2 H 1 1.673 0.001 . . . . . . 126 MET HB2 . 18919 1 893 . 1 1 126 126 MET HB3 H 1 1.740 0.003 . . . . . . 126 MET HB3 . 18919 1 894 . 1 1 126 126 MET HG2 H 1 1.966 0.001 . . . . . . 126 MET QG . 18919 1 895 . 1 1 126 126 MET HG3 H 1 1.966 0.001 . . . . . . 126 MET QG . 18919 1 896 . 1 1 126 126 MET N N 15 123.137 0.018 . . . . . . 126 MET N . 18919 1 897 . 1 1 127 127 TYR H H 1 8.186 0.003 . . . . . . 127 TYR H . 18919 1 898 . 1 1 127 127 TYR HA H 1 4.487 0.006 . . . . . . 127 TYR HA . 18919 1 899 . 1 1 127 127 TYR HB2 H 1 2.478 0.002 . . . . . . 127 TYR HB2 . 18919 1 900 . 1 1 127 127 TYR HB3 H 1 2.584 0.005 . . . . . . 127 TYR HB3 . 18919 1 901 . 1 1 127 127 TYR HD1 H 1 6.986 0.000 . . . . . . 127 TYR QD . 18919 1 902 . 1 1 127 127 TYR HD2 H 1 6.986 0.000 . . . . . . 127 TYR QD . 18919 1 903 . 1 1 127 127 TYR CA C 13 52.638 0.019 . . . . . . 127 TYR CA . 18919 1 904 . 1 1 127 127 TYR CB C 13 38.952 0.039 . . . . . . 127 TYR CB . 18919 1 905 . 1 1 127 127 TYR N N 15 119.910 0.041 . . . . . . 127 TYR N . 18919 1 906 . 1 1 128 128 ARG H H 1 8.139 0.004 . . . . . . 128 ARG H . 18919 1 907 . 1 1 128 128 ARG HD2 H 1 2.984 0.014 . . . . . . 128 ARG QD . 18919 1 908 . 1 1 128 128 ARG HD3 H 1 2.984 0.014 . . . . . . 128 ARG QD . 18919 1 909 . 1 1 128 128 ARG N N 15 121.788 0.027 . . . . . . 128 ARG N . 18919 1 910 . 1 1 129 129 LEU HB2 H 1 1.362 0.000 . . . . . . 129 LEU HB2 . 18919 1 911 . 1 1 129 129 LEU HB3 H 1 1.866 0.000 . . . . . . 129 LEU HB3 . 18919 1 912 . 1 1 129 129 LEU HG H 1 1.446 0.000 . . . . . . 129 LEU HG . 18919 1 913 . 1 1 129 129 LEU HD11 H 1 0.672 0.007 . . . . . . 129 LEU HD1 . 18919 1 914 . 1 1 129 129 LEU HD12 H 1 0.672 0.007 . . . . . . 129 LEU HD1 . 18919 1 915 . 1 1 129 129 LEU HD13 H 1 0.672 0.007 . . . . . . 129 LEU HD1 . 18919 1 916 . 1 1 129 129 LEU HD21 H 1 0.633 0.003 . . . . . . 129 LEU HD2 . 18919 1 917 . 1 1 129 129 LEU HD22 H 1 0.633 0.003 . . . . . . 129 LEU HD2 . 18919 1 918 . 1 1 129 129 LEU HD23 H 1 0.633 0.003 . . . . . . 129 LEU HD2 . 18919 1 919 . 1 1 131 131 MET HB3 H 1 1.776 0.002 . . . . . . 131 MET HB3 . 18919 1 920 . 1 1 132 132 ALA HA H 1 4.007 0.006 . . . . . . 132 ALA HA . 18919 1 921 . 1 1 132 132 ALA HB1 H 1 1.211 0.004 . . . . . . 132 ALA QB . 18919 1 922 . 1 1 132 132 ALA HB2 H 1 1.211 0.004 . . . . . . 132 ALA QB . 18919 1 923 . 1 1 132 132 ALA HB3 H 1 1.211 0.004 . . . . . . 132 ALA QB . 18919 1 924 . 1 1 132 132 ALA CA C 13 52.332 0.030 . . . . . . 132 ALA CA . 18919 1 925 . 1 1 132 132 ALA CB C 13 19.055 0.068 . . . . . . 132 ALA CB . 18919 1 926 . 1 1 133 133 ASP H H 1 8.128 0.004 . . . . . . 133 ASP H . 18919 1 927 . 1 1 133 133 ASP HA H 1 4.439 0.007 . . . . . . 133 ASP HA . 18919 1 928 . 1 1 133 133 ASP HB2 H 1 2.334 0.008 . . . . . . 133 ASP HB2 . 18919 1 929 . 1 1 133 133 ASP HB3 H 1 2.537 0.004 . . . . . . 133 ASP HB3 . 18919 1 930 . 1 1 133 133 ASP CA C 13 53.656 0.022 . . . . . . 133 ASP CA . 18919 1 931 . 1 1 133 133 ASP CB C 13 41.390 0.033 . . . . . . 133 ASP CB . 18919 1 932 . 1 1 133 133 ASP N N 15 120.504 0.016 . . . . . . 133 ASP N . 18919 1 933 . 1 1 134 134 ASP H H 1 7.753 0.003 . . . . . . 134 ASP H . 18919 1 934 . 1 1 134 134 ASP HA H 1 4.147 0.004 . . . . . . 134 ASP HA . 18919 1 935 . 1 1 134 134 ASP HB2 H 1 2.353 0.001 . . . . . . 134 ASP HB2 . 18919 1 936 . 1 1 134 134 ASP HB3 H 1 2.437 0.003 . . . . . . 134 ASP HB3 . 18919 1 937 . 1 1 134 134 ASP CA C 13 55.487 0.016 . . . . . . 134 ASP CA . 18919 1 938 . 1 1 134 134 ASP CB C 13 42.232 0.038 . . . . . . 134 ASP CB . 18919 1 939 . 1 1 134 134 ASP N N 15 125.600 0.058 . . . . . . 134 ASP N . 18919 1 stop_ save_