data_19160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19160 _Entry.Title ; Ligand binding promiscuity of human liver fatty acid binding protein: structural and dynamic insights from an interaction study with glycocholate and oleate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-12 _Entry.Accession_date 2013-04-12 _Entry.Last_release_date 2013-10-17 _Entry.Original_release_date 2013-10-17 _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 Mariapina D'Onofrio . . . 19160 2 Filippo Favretto . . . 19160 3 Michael Assfalg . . . 19160 4 Henriette Molinari . . . 19160 5 Mariana Gallo . . . 19160 6 Daniel Cicero . . . 19160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19160 heteronucl_NOEs 1 19160 heteronucl_T1_relaxation 1 19160 heteronucl_T2_relaxation 1 19160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 360 19160 '15N chemical shifts' 128 19160 '1H chemical shifts' 432 19160 'heteronuclear NOE values' 117 19160 'T1 relaxation values' 121 19160 'T2 relaxation values' 113 19160 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-10-17 2013-04-12 original author . 19160 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19160 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Ligand binding promiscuity of human liver fatty acid binding protein: structural and dynamic insights from an interaction study with glycocholate and oleate' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _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 . _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 Filippo Favretto . . . 19160 1 2 Michael Assfalg . . . 19160 1 3 Mariana Gallo . . . 19160 1 4 Daniel Cicero . . . 19160 1 5 Mariapina D'Onofrio . . . 19160 1 6 Henriette Molinari . . . 19160 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'fatty acid carrier' 19160 1 GCA 19160 1 'lipid binding protein' 19160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19160 _Assembly.ID 1 _Assembly.Name hL-FABP:GCA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human liver fatty acid binding protein' 1 $hL-FABP A . yes native no no . . . 19160 1 2 'glycocholic acid' 2 $entity_GCH B . no native no no . . . 19160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hL-FABP _Entity.Sf_category entity _Entity.Sf_framecode hL-FABP _Entity.Entry_ID 19160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hL-FABP _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 ; MRGSMSFSGKYQLQSQENFE AFMKAIGLPEELIQKGKDIK GVSEIVQNGKHFKFTITAGS KVIQNEFTVGEECELETMTG EKVKTVVQLEGDNKLVTAFK NIKSVTELNGDIITNTMTLG DIVFKRISKRILVPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-3M, -2R, -1G, 0S, 1M,' _Entity.Polymer_author_seq_details 'First and last four residues are added for cloning and tag purposes' _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 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17302 . L-FABP . . . . . 93.33 126 99.21 99.21 1.93e-81 . . . . 19160 1 2 no BMRB 17303 . L-FABP . . . . . 93.33 126 99.21 99.21 1.93e-81 . . . . 19160 1 3 no BMRB 19188 . hL-FABP . . . . . 100.00 135 100.00 100.00 3.75e-90 . . . . 19160 1 4 no BMRB 19189 . hL-FABP . . . . . 100.00 135 100.00 100.00 3.75e-90 . . . . 19160 1 5 no BMRB 25333 . hL-FABP . . . . . 100.00 135 100.00 100.00 3.75e-90 . . . . 19160 1 6 no PDB 2F73 . "Crystal Structure Of Human Fatty Acid Binding Protein 1 (Fabp1)" . . . . . 94.81 149 99.22 99.22 4.55e-83 . . . . 19160 1 7 no PDB 2L67 . "Solution Structure Of Human Apo L-fabp" . . . . . 93.33 126 99.21 99.21 1.93e-81 . . . . 19160 1 8 no PDB 2L68 . "Solution Structure Of Human Holo L-fabp" . . . . . 93.33 126 99.21 99.21 1.93e-81 . . . . 19160 1 9 no PDB 2LKK . "Human L-fabp In Complex With Oleate" . . . . . 93.33 126 99.21 99.21 1.93e-81 . . . . 19160 1 10 no PDB 2PY1 . "Solution Structure Of Human Liver Fatty Acid Binding Protein" . . . . . 95.56 129 99.22 99.22 7.86e-84 . . . . 19160 1 11 no PDB 3B2H . "Iodide Derivative Of Human Lfabp At High Resolution" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 12 no PDB 3B2I . "Iodide Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 13 no PDB 3B2J . "Iodide Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 14 no PDB 3B2K . "Iodide Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 15 no PDB 3B2L . "Iodide Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 16 no PDB 3STK . "Crystal Structure Of Human Lfabp Complex With Two Molecules Of Palmitic Acid (Holo-Lfabp)" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 17 no PDB 3STM . "Structure Of Human Lfabp In Complex With One Molecule Of Palmitic Acid" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 18 no PDB 3STN . "Structure Of Human Lfabp (Apo-Lfabp)" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 19 no PDB 3VG2 . "Iodide Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 20 no PDB 3VG3 . "Cadmium Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 21 no PDB 3VG4 . "Cadmium Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 22 no PDB 3VG5 . "Barium Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 23 no PDB 3VG6 . "Barium Derivative Of Human Lfabp" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 24 no PDB 3VG7 . "Structure Of Human Lfabp At High Resolution From S-sad" . . . . . 97.04 132 97.71 97.71 5.79e-82 . . . . 19160 1 25 no DBJ BAI46102 . "fatty acid binding protein 1, liver [synthetic construct]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 26 no EMBL CAG46887 . "FABP1 [Homo sapiens]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 27 no GB AAA52418 . "fatty acid binding protein [Homo sapiens]" . . . . . 94.07 127 100.00 100.00 3.39e-83 . . . . 19160 1 28 no GB AAA52419 . "L-FABP [Homo sapiens]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 29 no GB AAH22287 . "FABP1 protein, partial [Homo sapiens]" . . . . . 93.33 134 98.41 99.21 2.53e-81 . . . . 19160 1 30 no GB AAH32801 . "Fatty acid binding protein 1, liver [Homo sapiens]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 31 no GB AAX37108 . "fatty acid binding protein 1 [synthetic construct]" . . . . . 94.07 128 99.21 99.21 2.34e-82 . . . . 19160 1 32 no REF NP_001434 . "fatty acid-binding protein, liver [Homo sapiens]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 33 no REF XP_001140263 . "PREDICTED: fatty acid-binding protein, liver [Pan troglodytes]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 34 no REF XP_003268834 . "PREDICTED: fatty acid-binding protein, liver [Nomascus leucogenys]" . . . . . 94.07 127 97.64 98.43 6.98e-81 . . . . 19160 1 35 no REF XP_003805902 . "PREDICTED: fatty acid-binding protein, liver [Pan paniscus]" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 1 36 no REF XP_004029642 . "PREDICTED: fatty acid-binding protein, liver [Gorilla gorilla gorilla]" . . . . . 94.07 127 98.43 99.21 5.49e-82 . . . . 19160 1 37 no SP P07148 . "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver-type fatty aci" . . . . . 94.07 127 99.21 99.21 2.19e-82 . . . . 19160 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 -3 MET . 19160 1 2 -2 ARG . 19160 1 3 -1 GLY . 19160 1 4 0 SER . 19160 1 5 1 MET . 19160 1 6 2 SER . 19160 1 7 3 PHE . 19160 1 8 4 SER . 19160 1 9 5 GLY . 19160 1 10 6 LYS . 19160 1 11 7 TYR . 19160 1 12 8 GLN . 19160 1 13 9 LEU . 19160 1 14 10 GLN . 19160 1 15 11 SER . 19160 1 16 12 GLN . 19160 1 17 13 GLU . 19160 1 18 14 ASN . 19160 1 19 15 PHE . 19160 1 20 16 GLU . 19160 1 21 17 ALA . 19160 1 22 18 PHE . 19160 1 23 19 MET . 19160 1 24 20 LYS . 19160 1 25 21 ALA . 19160 1 26 22 ILE . 19160 1 27 23 GLY . 19160 1 28 24 LEU . 19160 1 29 25 PRO . 19160 1 30 26 GLU . 19160 1 31 27 GLU . 19160 1 32 28 LEU . 19160 1 33 29 ILE . 19160 1 34 30 GLN . 19160 1 35 31 LYS . 19160 1 36 32 GLY . 19160 1 37 33 LYS . 19160 1 38 34 ASP . 19160 1 39 35 ILE . 19160 1 40 36 LYS . 19160 1 41 37 GLY . 19160 1 42 38 VAL . 19160 1 43 39 SER . 19160 1 44 40 GLU . 19160 1 45 41 ILE . 19160 1 46 42 VAL . 19160 1 47 43 GLN . 19160 1 48 44 ASN . 19160 1 49 45 GLY . 19160 1 50 46 LYS . 19160 1 51 47 HIS . 19160 1 52 48 PHE . 19160 1 53 49 LYS . 19160 1 54 50 PHE . 19160 1 55 51 THR . 19160 1 56 52 ILE . 19160 1 57 53 THR . 19160 1 58 54 ALA . 19160 1 59 55 GLY . 19160 1 60 56 SER . 19160 1 61 57 LYS . 19160 1 62 58 VAL . 19160 1 63 59 ILE . 19160 1 64 60 GLN . 19160 1 65 61 ASN . 19160 1 66 62 GLU . 19160 1 67 63 PHE . 19160 1 68 64 THR . 19160 1 69 65 VAL . 19160 1 70 66 GLY . 19160 1 71 67 GLU . 19160 1 72 68 GLU . 19160 1 73 69 CYS . 19160 1 74 70 GLU . 19160 1 75 71 LEU . 19160 1 76 72 GLU . 19160 1 77 73 THR . 19160 1 78 74 MET . 19160 1 79 75 THR . 19160 1 80 76 GLY . 19160 1 81 77 GLU . 19160 1 82 78 LYS . 19160 1 83 79 VAL . 19160 1 84 80 LYS . 19160 1 85 81 THR . 19160 1 86 82 VAL . 19160 1 87 83 VAL . 19160 1 88 84 GLN . 19160 1 89 85 LEU . 19160 1 90 86 GLU . 19160 1 91 87 GLY . 19160 1 92 88 ASP . 19160 1 93 89 ASN . 19160 1 94 90 LYS . 19160 1 95 91 LEU . 19160 1 96 92 VAL . 19160 1 97 93 THR . 19160 1 98 94 ALA . 19160 1 99 95 PHE . 19160 1 100 96 LYS . 19160 1 101 97 ASN . 19160 1 102 98 ILE . 19160 1 103 99 LYS . 19160 1 104 100 SER . 19160 1 105 101 VAL . 19160 1 106 102 THR . 19160 1 107 103 GLU . 19160 1 108 104 LEU . 19160 1 109 105 ASN . 19160 1 110 106 GLY . 19160 1 111 107 ASP . 19160 1 112 108 ILE . 19160 1 113 109 ILE . 19160 1 114 110 THR . 19160 1 115 111 ASN . 19160 1 116 112 THR . 19160 1 117 113 MET . 19160 1 118 114 THR . 19160 1 119 115 LEU . 19160 1 120 116 GLY . 19160 1 121 117 ASP . 19160 1 122 118 ILE . 19160 1 123 119 VAL . 19160 1 124 120 PHE . 19160 1 125 121 LYS . 19160 1 126 122 ARG . 19160 1 127 123 ILE . 19160 1 128 124 SER . 19160 1 129 125 LYS . 19160 1 130 126 ARG . 19160 1 131 127 ILE . 19160 1 132 128 LEU . 19160 1 133 129 VAL . 19160 1 134 130 PRO . 19160 1 135 131 ARG . 19160 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 19160 1 . ARG 2 2 19160 1 . GLY 3 3 19160 1 . SER 4 4 19160 1 . MET 5 5 19160 1 . SER 6 6 19160 1 . PHE 7 7 19160 1 . SER 8 8 19160 1 . GLY 9 9 19160 1 . LYS 10 10 19160 1 . TYR 11 11 19160 1 . GLN 12 12 19160 1 . LEU 13 13 19160 1 . GLN 14 14 19160 1 . SER 15 15 19160 1 . GLN 16 16 19160 1 . GLU 17 17 19160 1 . ASN 18 18 19160 1 . PHE 19 19 19160 1 . GLU 20 20 19160 1 . ALA 21 21 19160 1 . PHE 22 22 19160 1 . MET 23 23 19160 1 . LYS 24 24 19160 1 . ALA 25 25 19160 1 . ILE 26 26 19160 1 . GLY 27 27 19160 1 . LEU 28 28 19160 1 . PRO 29 29 19160 1 . GLU 30 30 19160 1 . GLU 31 31 19160 1 . LEU 32 32 19160 1 . ILE 33 33 19160 1 . GLN 34 34 19160 1 . LYS 35 35 19160 1 . GLY 36 36 19160 1 . LYS 37 37 19160 1 . ASP 38 38 19160 1 . ILE 39 39 19160 1 . LYS 40 40 19160 1 . GLY 41 41 19160 1 . VAL 42 42 19160 1 . SER 43 43 19160 1 . GLU 44 44 19160 1 . ILE 45 45 19160 1 . VAL 46 46 19160 1 . GLN 47 47 19160 1 . ASN 48 48 19160 1 . GLY 49 49 19160 1 . LYS 50 50 19160 1 . HIS 51 51 19160 1 . PHE 52 52 19160 1 . LYS 53 53 19160 1 . PHE 54 54 19160 1 . THR 55 55 19160 1 . ILE 56 56 19160 1 . THR 57 57 19160 1 . ALA 58 58 19160 1 . GLY 59 59 19160 1 . SER 60 60 19160 1 . LYS 61 61 19160 1 . VAL 62 62 19160 1 . ILE 63 63 19160 1 . GLN 64 64 19160 1 . ASN 65 65 19160 1 . GLU 66 66 19160 1 . PHE 67 67 19160 1 . THR 68 68 19160 1 . VAL 69 69 19160 1 . GLY 70 70 19160 1 . GLU 71 71 19160 1 . GLU 72 72 19160 1 . CYS 73 73 19160 1 . GLU 74 74 19160 1 . LEU 75 75 19160 1 . GLU 76 76 19160 1 . THR 77 77 19160 1 . MET 78 78 19160 1 . THR 79 79 19160 1 . GLY 80 80 19160 1 . GLU 81 81 19160 1 . LYS 82 82 19160 1 . VAL 83 83 19160 1 . LYS 84 84 19160 1 . THR 85 85 19160 1 . VAL 86 86 19160 1 . VAL 87 87 19160 1 . GLN 88 88 19160 1 . LEU 89 89 19160 1 . GLU 90 90 19160 1 . GLY 91 91 19160 1 . ASP 92 92 19160 1 . ASN 93 93 19160 1 . LYS 94 94 19160 1 . LEU 95 95 19160 1 . VAL 96 96 19160 1 . THR 97 97 19160 1 . ALA 98 98 19160 1 . PHE 99 99 19160 1 . LYS 100 100 19160 1 . ASN 101 101 19160 1 . ILE 102 102 19160 1 . LYS 103 103 19160 1 . SER 104 104 19160 1 . VAL 105 105 19160 1 . THR 106 106 19160 1 . GLU 107 107 19160 1 . LEU 108 108 19160 1 . ASN 109 109 19160 1 . GLY 110 110 19160 1 . ASP 111 111 19160 1 . ILE 112 112 19160 1 . ILE 113 113 19160 1 . THR 114 114 19160 1 . ASN 115 115 19160 1 . THR 116 116 19160 1 . MET 117 117 19160 1 . THR 118 118 19160 1 . LEU 119 119 19160 1 . GLY 120 120 19160 1 . ASP 121 121 19160 1 . ILE 122 122 19160 1 . VAL 123 123 19160 1 . PHE 124 124 19160 1 . LYS 125 125 19160 1 . ARG 126 126 19160 1 . ILE 127 127 19160 1 . SER 128 128 19160 1 . LYS 129 129 19160 1 . ARG 130 130 19160 1 . ILE 131 131 19160 1 . LEU 132 132 19160 1 . VAL 133 133 19160 1 . PRO 134 134 19160 1 . ARG 135 135 19160 1 stop_ save_ save_entity_GCH _Entity.Sf_category entity _Entity.Sf_framecode entity_GCH _Entity.Entry_ID 19160 _Entity.ID 2 _Entity.BMRB_code GCH _Entity.Name 'GLYCOCHOLIC ACID' _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 GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _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 465.623 _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 'GLYCOCHOLIC ACID' BMRB 19160 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 19160 2 GCH 'Three letter code' 19160 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 GCH $chem_comp_GCH 19160 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 GCH C 19160 2 2 1 GCH C1 19160 2 3 1 GCH C10 19160 2 4 1 GCH C11 19160 2 5 1 GCH C12 19160 2 6 1 GCH C13 19160 2 7 1 GCH C14 19160 2 8 1 GCH C15 19160 2 9 1 GCH C16 19160 2 10 1 GCH C17 19160 2 11 1 GCH C18 19160 2 12 1 GCH C19 19160 2 13 1 GCH C2 19160 2 14 1 GCH C20 19160 2 15 1 GCH C21 19160 2 16 1 GCH C22 19160 2 17 1 GCH C23 19160 2 18 1 GCH C24 19160 2 19 1 GCH C3 19160 2 20 1 GCH C4 19160 2 21 1 GCH C5 19160 2 22 1 GCH C6 19160 2 23 1 GCH C7 19160 2 24 1 GCH C8 19160 2 25 1 GCH C9 19160 2 26 1 GCH CA 19160 2 27 1 GCH H1 19160 2 28 1 GCH H10 19160 2 29 1 GCH H11 19160 2 30 1 GCH H12 19160 2 31 1 GCH H13 19160 2 32 1 GCH H14 19160 2 33 1 GCH H15 19160 2 34 1 GCH H16 19160 2 35 1 GCH H17 19160 2 36 1 GCH H18 19160 2 37 1 GCH H19 19160 2 38 1 GCH H2 19160 2 39 1 GCH H20 19160 2 40 1 GCH H21 19160 2 41 1 GCH H22 19160 2 42 1 GCH H23 19160 2 43 1 GCH H24 19160 2 44 1 GCH H25 19160 2 45 1 GCH H26 19160 2 46 1 GCH H27 19160 2 47 1 GCH H28 19160 2 48 1 GCH H29 19160 2 49 1 GCH H3 19160 2 50 1 GCH H30 19160 2 51 1 GCH H31 19160 2 52 1 GCH H32 19160 2 53 1 GCH H33 19160 2 54 1 GCH H34 19160 2 55 1 GCH H35 19160 2 56 1 GCH H36 19160 2 57 1 GCH H37 19160 2 58 1 GCH H38 19160 2 59 1 GCH H39 19160 2 60 1 GCH H4 19160 2 61 1 GCH H40 19160 2 62 1 GCH H41 19160 2 63 1 GCH H42 19160 2 64 1 GCH H43 19160 2 65 1 GCH H5 19160 2 66 1 GCH H6 19160 2 67 1 GCH H7 19160 2 68 1 GCH H8 19160 2 69 1 GCH H9 19160 2 70 1 GCH N 19160 2 71 1 GCH O 19160 2 72 1 GCH O1 19160 2 73 1 GCH O2 19160 2 74 1 GCH O3 19160 2 75 1 GCH O4 19160 2 76 1 GCH O5 19160 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 19160 _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 $hL-FABP . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19160 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 19160 _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 $hL-FABP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE50 . . . . . . 19160 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GCH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCH _Chem_comp.Entry_ID 19160 _Chem_comp.ID GCH _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GCH _Chem_comp.PDB_code GCH _Chem_comp.Ambiguous_flag no _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 GCH _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 _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 N-CHOLYLGLYCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O6' _Chem_comp.Formula_weight 465.623 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EIO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 19160 GCH C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19160 GCH C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C SMILES_CANONICAL CACTVS 3.341 19160 GCH C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C SMILES CACTVS 3.341 19160 GCH InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 InChI InChI 1.03 19160 GCH O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 19160 GCH RFDAIACWWDREDC-FRVQLJSFSA-N InChIKey InChI 1.03 19160 GCH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19160 GCH N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 19160 GCH 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 C C C C . C . . R 0 . . . 1 no no . . . . 0.298 . -2.898 . -4.787 . 0.563 -0.960 -6.700 1 . 19160 GCH O O O O . O . . N 0 . . . 1 no no . . . . 0.856 . -3.269 . -6.046 . 0.356 -2.315 -7.102 2 . 19160 GCH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -0.167 . -1.448 . -4.834 . -0.690 -0.439 -5.995 3 . 19160 GCH C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -0.886 . -0.998 . -3.548 . -0.468 1.011 -5.563 4 . 19160 GCH C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -2.036 . -1.968 . -3.136 . 0.721 1.081 -4.604 5 . 19160 GCH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.485 . -3.423 . -3.125 . 1.975 0.562 -5.311 6 . 19160 GCH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.845 . -3.839 . -4.444 . 1.754 -0.888 -5.742 7 . 19160 GCH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.464 . -1.641 . -1.685 . 0.943 2.531 -4.169 8 . 19160 GCH C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.368 . 0.464 . -3.668 . -1.723 1.530 -4.859 9 . 19160 GCH C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -2.613 . 0.662 . -4.535 . -2.008 0.673 -3.624 10 . 19160 GCH O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -2.224 . 0.567 . -5.908 . -2.214 -0.683 -4.022 11 . 19160 GCH C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . -3.751 . -0.328 . -4.188 . -0.819 0.748 -2.665 12 . 19160 GCH C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . -3.236 . -1.799 . -4.137 . 0.448 0.230 -3.362 13 . 19160 GCH C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -4.395 . -2.803 . -3.900 . 1.657 0.257 -2.434 14 . 19160 GCH C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . -5.561 . -2.638 . -4.894 . 1.380 -0.509 -1.130 15 . 19160 GCH C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . -6.109 . -1.196 . -4.890 . 0.137 0.062 -0.483 16 . 19160 GCH C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . -4.911 . -0.251 . -5.188 . -1.060 -0.132 -1.454 17 . 19160 GCH C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -5.553 . 1.110 . -5.410 . -2.247 0.261 -0.567 18 . 19160 GCH C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -6.894 . 0.778 . -6.066 . -1.896 -0.398 0.794 19 . 19160 GCH C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . -7.045 . -0.770 . -6.070 . -0.357 -0.571 0.812 20 . 19160 GCH C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . -8.531 . -1.235 . -6.123 . 0.243 0.150 2.019 21 . 19160 GCH C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -8.645 . -2.743 . -6.367 . 1.767 0.024 1.983 22 . 19160 GCH C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -9.300 . -0.469 . -7.236 . -0.290 -0.479 3.308 23 . 19160 GCH C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -10.772 . -0.850 . -7.378 . 0.310 0.243 4.515 24 . 19160 GCH C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -11.549 . 0.268 . -8.046 . -0.214 -0.376 5.784 25 . 19160 GCH N N N N . N . . N 0 . . . 1 no no . . . . -11.675 . 0.167 . -9.408 . 0.180 0.100 6.981 26 . 19160 GCH CA CA CA CA . C . . N 0 . . . 1 no no . . . . -12.575 . 1.040 . -10.148 . -0.329 -0.502 8.215 27 . 19160 GCH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.993 . 1.221 . -7.402 . -0.992 -1.305 5.729 28 . 19160 GCH C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -6.782 . -0.902 . -3.532 . 0.301 1.571 -0.291 29 . 19160 GCH O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -5.096 . -2.996 . -6.203 . 1.119 -1.884 -1.421 30 . 19160 GCH C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -12.025 . 2.446 . -10.363 . 0.262 0.209 9.404 31 . 19160 GCH O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -13.008 . 3.355 . -10.540 . -0.065 -0.175 10.648 32 . 19160 GCH O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -10.847 . 2.766 . -10.405 . 1.031 1.126 9.238 33 . 19160 GCH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.077 . -3.006 . -4.037 . 0.766 -0.347 -7.579 34 . 19160 GCH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.723 . -2.794 . -6.089 . 1.168 -2.604 -7.542 35 . 19160 GCH H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 0.695 . -0.795 . -5.015 . -0.893 -1.053 -5.117 36 . 19160 GCH H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -0.811 . -1.331 . -5.707 . -1.538 -0.490 -6.678 37 . 19160 GCH H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -0.126 . -1.015 . -2.753 . -0.264 1.624 -6.441 38 . 19160 GCH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -2.264 . -4.144 . -2.855 . 2.824 0.613 -4.629 39 . 19160 GCH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.727 . -3.512 . -2.336 . 2.177 1.176 -6.189 40 . 19160 GCH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -0.462 . -4.862 . -4.366 . 1.551 -1.502 -4.864 41 . 19160 GCH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.580 . -3.868 . -5.255 . 2.648 -1.258 -6.245 42 . 19160 GCH H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.260 . -2.304 . -1.341 . 1.147 3.146 -5.045 43 . 19160 GCH H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.622 . -1.755 . -0.993 . 0.050 2.900 -3.665 44 . 19160 GCH H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -2.829 . -0.619 . -1.570 . 1.791 2.579 -3.486 45 . 19160 GCH H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -0.549 . 1.077 . -4.068 . -2.571 1.477 -5.541 46 . 19160 GCH H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -1.577 . 0.850 . -2.664 . -1.566 2.565 -4.554 47 . 19160 GCH H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -2.966 . 1.689 . -4.384 . -2.903 1.044 -3.123 48 . 19160 GCH H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -2.943 . 0.945 . -6.446 . -2.971 -0.686 -4.624 49 . 19160 GCH H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -4.130 . -0.048 . -3.199 . -0.668 1.780 -2.346 50 . 19160 GCH H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -2.860 . -2.026 . -5.143 . 0.265 -0.798 -3.673 51 . 19160 GCH H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -4.015 . -3.824 . -4.009 . 2.507 -0.198 -2.942 52 . 19160 GCH H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -4.775 . -2.716 . -2.878 . 1.900 1.292 -2.195 53 . 19160 GCH H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -6.338 . -3.356 . -4.624 . 2.238 -0.428 -0.463 54 . 19160 GCH H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -4.494 . -0.555 . -6.156 . -1.140 -1.176 -1.755 55 . 19160 GCH H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -5.705 . 1.643 . -4.466 . -3.176 -0.145 -0.965 56 . 19160 GCH H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -4.951 . 1.757 . -6.057 . -2.310 1.344 -0.467 57 . 19160 GCH H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -6.912 . 1.157 . -7.090 . -2.384 -1.369 0.875 58 . 19160 GCH H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -7.699 . 1.265 . -5.505 . -2.210 0.248 1.614 59 . 19160 GCH H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -6.587 . -1.127 . -6.997 . -0.097 -1.630 0.838 60 . 19160 GCH H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -9.014 . -1.001 . -5.167 . -0.035 1.204 1.988 61 . 19160 GCH H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -9.691 . -3.069 . -6.378 . 2.045 -1.029 2.015 62 . 19160 GCH H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -8.192 . -3.026 . -7.323 . 2.147 0.473 1.065 63 . 19160 GCH H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -8.162 . -3.319 . -5.581 . 2.195 0.539 2.843 64 . 19160 GCH H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -9.254 . 0.603 . -7.027 . -1.376 -0.389 3.334 65 . 19160 GCH H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -8.800 . -0.615 . -8.201 . -0.011 -1.532 3.340 66 . 19160 GCH H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -10.874 . -1.771 . -7.959 . 1.396 0.153 4.489 67 . 19160 GCH H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -11.233 . -1.025 . -6.400 . 0.032 1.297 4.484 68 . 19160 GCH H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -11.358 . -0.678 . -9.871 . 0.803 0.843 7.026 69 . 19160 GCH H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -13.516 . 1.107 . -9.590 . -1.415 -0.412 8.241 70 . 19160 GCH H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -12.759 . 0.586 . -11.124 . -0.051 -1.555 8.247 71 . 19160 GCH H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -7.610 . -1.590 . -3.350 . 0.565 2.032 -1.243 72 . 19160 GCH H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -6.097 . -0.990 . -2.687 . -0.635 1.996 0.070 73 . 19160 GCH H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -7.202 . 0.104 . -3.491 . 1.091 1.761 0.435 74 . 19160 GCH H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -4.699 . -3.880 . -6.101 . 1.908 -2.231 -1.859 75 . 19160 GCH H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -12.581 . 4.247 . -10.649 . 0.314 0.281 11.411 76 . 19160 GCH 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 C O no N 1 . 19160 GCH 2 . SING C C1 no N 2 . 19160 GCH 3 . SING C C5 no N 3 . 19160 GCH 4 . SING C H12 no N 4 . 19160 GCH 5 . SING O H1 no N 5 . 19160 GCH 6 . SING C1 C2 no N 6 . 19160 GCH 7 . SING C1 H10 no N 7 . 19160 GCH 8 . SING C1 H11 no N 8 . 19160 GCH 9 . SING C2 C3 no N 9 . 19160 GCH 10 . SING C2 C7 no N 10 . 19160 GCH 11 . SING C2 H9 no N 11 . 19160 GCH 12 . SING C3 C4 no N 12 . 19160 GCH 13 . SING C3 C6 no N 13 . 19160 GCH 14 . SING C3 C10 no N 14 . 19160 GCH 15 . SING C4 C5 no N 15 . 19160 GCH 16 . SING C4 H4 no N 16 . 19160 GCH 17 . SING C4 H5 no N 17 . 19160 GCH 18 . SING C5 H2 no N 18 . 19160 GCH 19 . SING C5 H3 no N 19 . 19160 GCH 20 . SING C6 H6 no N 20 . 19160 GCH 21 . SING C6 H7 no N 21 . 19160 GCH 22 . SING C6 H8 no N 22 . 19160 GCH 23 . SING C7 C8 no N 23 . 19160 GCH 24 . SING C7 H17 no N 24 . 19160 GCH 25 . SING C7 H18 no N 25 . 19160 GCH 26 . SING C8 O1 no N 26 . 19160 GCH 27 . SING C8 C9 no N 27 . 19160 GCH 28 . SING C8 H16 no N 28 . 19160 GCH 29 . SING O1 H13 no N 29 . 19160 GCH 30 . SING C9 C10 no N 30 . 19160 GCH 31 . SING C9 C14 no N 31 . 19160 GCH 32 . SING C9 H15 no N 32 . 19160 GCH 33 . SING C10 C11 no N 33 . 19160 GCH 34 . SING C10 H14 no N 34 . 19160 GCH 35 . SING C11 C12 no N 35 . 19160 GCH 36 . SING C11 H41 no N 36 . 19160 GCH 37 . SING C11 H42 no N 37 . 19160 GCH 38 . SING C12 C13 no N 38 . 19160 GCH 39 . SING C12 O3 no N 39 . 19160 GCH 40 . SING C12 H40 no N 40 . 19160 GCH 41 . SING C13 C14 no N 41 . 19160 GCH 42 . SING C13 C17 no N 42 . 19160 GCH 43 . SING C13 C23 no N 43 . 19160 GCH 44 . SING C14 C15 no N 44 . 19160 GCH 45 . SING C14 H35 no N 45 . 19160 GCH 46 . SING C15 C16 no N 46 . 19160 GCH 47 . SING C15 H33 no N 47 . 19160 GCH 48 . SING C15 H34 no N 48 . 19160 GCH 49 . SING C16 C17 no N 49 . 19160 GCH 50 . SING C16 H31 no N 50 . 19160 GCH 51 . SING C16 H32 no N 51 . 19160 GCH 52 . SING C17 C18 no N 52 . 19160 GCH 53 . SING C17 H30 no N 53 . 19160 GCH 54 . SING C18 C19 no N 54 . 19160 GCH 55 . SING C18 C20 no N 55 . 19160 GCH 56 . SING C18 H29 no N 56 . 19160 GCH 57 . SING C19 H19 no N 57 . 19160 GCH 58 . SING C19 H20 no N 58 . 19160 GCH 59 . SING C19 H21 no N 59 . 19160 GCH 60 . SING C20 C21 no N 60 . 19160 GCH 61 . SING C20 H27 no N 61 . 19160 GCH 62 . SING C20 H28 no N 62 . 19160 GCH 63 . SING C21 C22 no N 63 . 19160 GCH 64 . SING C21 H25 no N 64 . 19160 GCH 65 . SING C21 H26 no N 65 . 19160 GCH 66 . SING C22 N no N 66 . 19160 GCH 67 . DOUB C22 O2 no N 67 . 19160 GCH 68 . SING N CA no N 68 . 19160 GCH 69 . SING N H24 no N 69 . 19160 GCH 70 . SING CA C24 no N 70 . 19160 GCH 71 . SING CA H22 no N 71 . 19160 GCH 72 . SING CA H23 no N 72 . 19160 GCH 73 . SING C23 H36 no N 73 . 19160 GCH 74 . SING C23 H37 no N 74 . 19160 GCH 75 . SING C23 H38 no N 75 . 19160 GCH 76 . SING O3 H39 no N 76 . 19160 GCH 77 . SING C24 O4 no N 77 . 19160 GCH 78 . DOUB C24 O5 no N 78 . 19160 GCH 79 . SING O4 H43 no N 79 . 19160 GCH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19160 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'human liver fatty acid binding protein' '[U-100% 13C; U-100% 15N]' . . 1 $hL-FABP . . 0.5 . . mM . . . . 19160 1 2 H20 'natural abundance' . . . . . . 93 . . % . . . . 19160 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 19160 1 4 NaN3 'natural abundance' . . . . . . 0.01 . . % . . . . 19160 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19160 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 19160 _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' 10 . mM 19160 1 pH 6.5 . pH 19160 1 pressure 1 . atm 19160 1 temperature 298 . K 19160 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19160 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19160 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19160 1 'data analysis' 19160 1 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 19160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with Cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19160 _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 . 600 'with Cryo probe' . . 19160 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 19160 _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 . . . . . . . . . . . . . . . . 19160 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 1 4 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 1 5 '3D HBHA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 1 6 'standard Heteronuclear 15N NOE' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 1 7 'standard Heteronuclear 15N T1' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 1 8 'standard Heteronuclear 15N T2' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19160 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 19160 _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 1 _NMR_spec_expt.Software_label $NMRView _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 19160 _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 TSP protons . . . . ppm 0.00 external indirect 0.251449530 . . . . . . . . . 19160 1 H 1 TSP protons . . . . ppm 0.00 external direct 1.000000000 . . . . . . . . . 19160 1 N 15 TSP protons . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 19160 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 19160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19160 1 2 '3D CBCA(CO)NH' . . . 19160 1 3 '3D HNCACB' . . . 19160 1 4 '3D HNCO' . . . 19160 1 5 '3D HBHA(CO)NH' . . . 19160 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 GLY HA2 H 1 4.064 0.02 . 2 . . . . -1 G HA2 . 19160 1 2 . 1 1 3 3 GLY C C 13 173.774 0.3 . 1 . . . . -1 G C . 19160 1 3 . 1 1 4 4 SER H H 1 8.438 0.02 . 1 . . . . 0 S H . 19160 1 4 . 1 1 4 4 SER HA H 1 4.526 0.02 . 1 . . . . 0 S HA . 19160 1 5 . 1 1 4 4 SER HB2 H 1 3.909 0.02 . 2 . . . . 0 S HB2 . 19160 1 6 . 1 1 4 4 SER C C 13 174.369 0.3 . 1 . . . . 0 S C . 19160 1 7 . 1 1 4 4 SER CA C 13 58.549 0.3 . 1 . . . . 0 S CA . 19160 1 8 . 1 1 4 4 SER CB C 13 63.784 0.3 . 1 . . . . 0 S CB . 19160 1 9 . 1 1 4 4 SER N N 15 116.973 0.2 . 1 . . . . 0 S N . 19160 1 10 . 1 1 5 5 MET H H 1 8.611 0.02 . 1 . . . . 1 M H . 19160 1 11 . 1 1 5 5 MET HA H 1 4.545 0.02 . 1 . . . . 1 M HA . 19160 1 12 . 1 1 5 5 MET HB2 H 1 2.014 0.02 . 2 . . . . 1 M HB2 . 19160 1 13 . 1 1 5 5 MET C C 13 175.707 0.3 . 1 . . . . 1 M C . 19160 1 14 . 1 1 5 5 MET CA C 13 55.113 0.3 . 1 . . . . 1 M CA . 19160 1 15 . 1 1 5 5 MET CB C 13 32.946 0.3 . 1 . . . . 1 M CB . 19160 1 16 . 1 1 5 5 MET N N 15 123.627 0.2 . 1 . . . . 1 M N . 19160 1 17 . 1 1 6 6 SER H H 1 8.278 0.02 . 1 . . . . 2 S H . 19160 1 18 . 1 1 6 6 SER HA H 1 4.771 0.02 . 1 . . . . 2 S HA . 19160 1 19 . 1 1 6 6 SER HB2 H 1 3.908 0.02 . 2 . . . . 2 S HB2 . 19160 1 20 . 1 1 6 6 SER HB3 H 1 3.738 0.02 . 2 . . . . 2 S HB3 . 19160 1 21 . 1 1 6 6 SER C C 13 175.096 0.3 . 1 . . . . 2 S C . 19160 1 22 . 1 1 6 6 SER CA C 13 57.076 0.3 . 1 . . . . 2 S CA . 19160 1 23 . 1 1 6 6 SER CB C 13 64.275 0.3 . 1 . . . . 2 S CB . 19160 1 24 . 1 1 6 6 SER N N 15 118.003 0.2 . 1 . . . . 2 S N . 19160 1 25 . 1 1 7 7 PHE H H 1 9.742 0.02 . 1 . . . . 3 F H . 19160 1 26 . 1 1 7 7 PHE HA H 1 4.34 0.02 . 1 . . . . 3 F HA . 19160 1 27 . 1 1 7 7 PHE HB2 H 1 3.164 0.02 . 2 . . . . 3 F HB2 . 19160 1 28 . 1 1 7 7 PHE C C 13 177.92 0.3 . 1 . . . . 3 F C . 19160 1 29 . 1 1 7 7 PHE CA C 13 59.858 0.3 . 1 . . . . 3 F CA . 19160 1 30 . 1 1 7 7 PHE CB C 13 40.717 0.3 . 1 . . . . 3 F CB . 19160 1 31 . 1 1 7 7 PHE N N 15 123.461 0.2 . 1 . . . . 3 F N . 19160 1 32 . 1 1 8 8 SER H H 1 8.417 0.02 . 1 . . . . 4 S H . 19160 1 33 . 1 1 8 8 SER HA H 1 4.312 0.02 . 1 . . . . 4 S HA . 19160 1 34 . 1 1 8 8 SER HB2 H 1 4.011 0.02 . 2 . . . . 4 S HB2 . 19160 1 35 . 1 1 8 8 SER HB3 H 1 3.875 0.02 . 2 . . . . 4 S HB3 . 19160 1 36 . 1 1 8 8 SER C C 13 174.174 0.3 . 1 . . . . 4 S C . 19160 1 37 . 1 1 8 8 SER CA C 13 60.267 0.3 . 1 . . . . 4 S CA . 19160 1 38 . 1 1 8 8 SER CB C 13 63.784 0.3 . 1 . . . . 4 S CB . 19160 1 39 . 1 1 8 8 SER N N 15 117.461 0.2 . 1 . . . . 4 S N . 19160 1 40 . 1 1 9 9 GLY H H 1 8.944 0.02 . 1 . . . . 5 G H . 19160 1 41 . 1 1 9 9 GLY HA2 H 1 4.015 0.02 . 2 . . . . 5 G HA2 . 19160 1 42 . 1 1 9 9 GLY HA3 H 1 3.831 0.02 . 2 . . . . 5 G HA3 . 19160 1 43 . 1 1 9 9 GLY C C 13 170.049 0.3 . 1 . . . . 5 G C . 19160 1 44 . 1 1 9 9 GLY CA C 13 44.725 0.3 . 1 . . . . 5 G CA . 19160 1 45 . 1 1 9 9 GLY N N 15 112.233 0.2 . 1 . . . . 5 G N . 19160 1 46 . 1 1 10 10 LYS H H 1 8.157 0.02 . 1 . . . . 6 K H . 19160 1 47 . 1 1 10 10 LYS HA H 1 5.236 0.02 . 1 . . . . 6 K HA . 19160 1 48 . 1 1 10 10 LYS HB2 H 1 1.661 0.02 . 2 . . . . 6 K HB2 . 19160 1 49 . 1 1 10 10 LYS C C 13 174.777 0.3 . 1 . . . . 6 K C . 19160 1 50 . 1 1 10 10 LYS CA C 13 55.195 0.3 . 1 . . . . 6 K CA . 19160 1 51 . 1 1 10 10 LYS CB C 13 34.909 0.3 . 1 . . . . 6 K CB . 19160 1 52 . 1 1 10 10 LYS N N 15 121.234 0.2 . 1 . . . . 6 K N . 19160 1 53 . 1 1 11 11 TYR H H 1 9.3 0.02 . 1 . . . . 7 Y H . 19160 1 54 . 1 1 11 11 TYR HA H 1 5.092 0.02 . 1 . . . . 7 Y HA . 19160 1 55 . 1 1 11 11 TYR HB2 H 1 2.836 0.02 . 2 . . . . 7 Y HB2 . 19160 1 56 . 1 1 11 11 TYR HB3 H 1 2.456 0.02 . 2 . . . . 7 Y HB3 . 19160 1 57 . 1 1 11 11 TYR C C 13 174.911 0.3 . 1 . . . . 7 Y C . 19160 1 58 . 1 1 11 11 TYR CA C 13 56.422 0.3 . 1 . . . . 7 Y CA . 19160 1 59 . 1 1 11 11 TYR CB C 13 41.78 0.3 . 1 . . . . 7 Y CB . 19160 1 60 . 1 1 11 11 TYR N N 15 122.211 0.2 . 1 . . . . 7 Y N . 19160 1 61 . 1 1 12 12 GLN H H 1 9.101 0.02 . 1 . . . . 8 Q H . 19160 1 62 . 1 1 12 12 GLN HA H 1 5.161 0.02 . 1 . . . . 8 Q HA . 19160 1 63 . 1 1 12 12 GLN HB2 H 1 2.058 0.02 . 2 . . . . 8 Q HB2 . 19160 1 64 . 1 1 12 12 GLN C C 13 175.934 0.3 . 1 . . . . 8 Q C . 19160 1 65 . 1 1 12 12 GLN CA C 13 54.05 0.3 . 1 . . . . 8 Q CA . 19160 1 66 . 1 1 12 12 GLN CB C 13 31.637 0.3 . 1 . . . . 8 Q CB . 19160 1 67 . 1 1 12 12 GLN N N 15 124.412 0.2 . 1 . . . . 8 Q N . 19160 1 68 . 1 1 13 13 LEU H H 1 8.701 0.02 . 1 . . . . 9 L H . 19160 1 69 . 1 1 13 13 LEU HA H 1 4.53 0.02 . 1 . . . . 9 L HA . 19160 1 70 . 1 1 13 13 LEU HB2 H 1 1.742 0.02 . 2 . . . . 9 L HB2 . 19160 1 71 . 1 1 13 13 LEU HB3 H 1 1.512 0.02 . 2 . . . . 9 L HB3 . 19160 1 72 . 1 1 13 13 LEU C C 13 175.37 0.3 . 1 . . . . 9 L C . 19160 1 73 . 1 1 13 13 LEU CA C 13 57.076 0.3 . 1 . . . . 9 L CA . 19160 1 74 . 1 1 13 13 LEU CB C 13 42.516 0.3 . 1 . . . . 9 L CB . 19160 1 75 . 1 1 13 13 LEU N N 15 133.013 0.2 . 1 . . . . 9 L N . 19160 1 76 . 1 1 14 14 GLN H H 1 10.08 0.02 . 1 . . . . 10 Q H . 19160 1 77 . 1 1 14 14 GLN HA H 1 4.578 0.02 . 1 . . . . 10 Q HA . 19160 1 78 . 1 1 14 14 GLN HB2 H 1 2.183 0.02 . 2 . . . . 10 Q HB2 . 19160 1 79 . 1 1 14 14 GLN HB3 H 1 1.986 0.02 . 2 . . . . 10 Q HB3 . 19160 1 80 . 1 1 14 14 GLN C C 13 175.807 0.3 . 1 . . . . 10 Q C . 19160 1 81 . 1 1 14 14 GLN CA C 13 56.667 0.3 . 1 . . . . 10 Q CA . 19160 1 82 . 1 1 14 14 GLN CB C 13 31.882 0.3 . 1 . . . . 10 Q CB . 19160 1 83 . 1 1 14 14 GLN N N 15 126.499 0.2 . 1 . . . . 10 Q N . 19160 1 84 . 1 1 15 15 SER H H 1 8.027 0.02 . 1 . . . . 11 S H . 19160 1 85 . 1 1 15 15 SER HA H 1 4.73 0.02 . 1 . . . . 11 S HA . 19160 1 86 . 1 1 15 15 SER HB2 H 1 3.907 0.02 . 2 . . . . 11 S HB2 . 19160 1 87 . 1 1 15 15 SER C C 13 171.653 0.3 . 1 . . . . 11 S C . 19160 1 88 . 1 1 15 15 SER CA C 13 57.731 0.3 . 1 . . . . 11 S CA . 19160 1 89 . 1 1 15 15 SER CB C 13 64.766 0.3 . 1 . . . . 11 S CB . 19160 1 90 . 1 1 15 15 SER N N 15 111.875 0.2 . 1 . . . . 11 S N . 19160 1 91 . 1 1 16 16 GLN H H 1 8.647 0.02 . 1 . . . . 12 Q H . 19160 1 92 . 1 1 16 16 GLN HA H 1 5.512 0.02 . 1 . . . . 12 Q HA . 19160 1 93 . 1 1 16 16 GLN HB2 H 1 2.282 0.02 . 2 . . . . 12 Q HB2 . 19160 1 94 . 1 1 16 16 GLN C C 13 174.399 0.3 . 1 . . . . 12 Q C . 19160 1 95 . 1 1 16 16 GLN CA C 13 54.213 0.3 . 1 . . . . 12 Q CA . 19160 1 96 . 1 1 16 16 GLN CB C 13 32.782 0.3 . 1 . . . . 12 Q CB . 19160 1 97 . 1 1 16 16 GLN N N 15 117.059 0.2 . 1 . . . . 12 Q N . 19160 1 98 . 1 1 17 17 GLU H H 1 9.116 0.02 . 1 . . . . 13 E H . 19160 1 99 . 1 1 17 17 GLU HA H 1 4.851 0.02 . 1 . . . . 13 E HA . 19160 1 100 . 1 1 17 17 GLU HB2 H 1 2.115 0.02 . 2 . . . . 13 E HB2 . 19160 1 101 . 1 1 17 17 GLU HB3 H 1 1.938 0.02 . 2 . . . . 13 E HB3 . 19160 1 102 . 1 1 17 17 GLU C C 13 175.629 0.3 . 1 . . . . 13 E C . 19160 1 103 . 1 1 17 17 GLU CA C 13 55.277 0.3 . 1 . . . . 13 E CA . 19160 1 104 . 1 1 17 17 GLU CB C 13 33.6 0.3 . 1 . . . . 13 E CB . 19160 1 105 . 1 1 17 17 GLU N N 15 122.524 0.2 . 1 . . . . 13 E N . 19160 1 106 . 1 1 18 18 ASN H H 1 9.353 0.02 . 1 . . . . 14 N H . 19160 1 107 . 1 1 18 18 ASN HA H 1 4.856 0.02 . 1 . . . . 14 N HA . 19160 1 108 . 1 1 18 18 ASN HB2 H 1 3.56 0.02 . 2 . . . . 14 N HB2 . 19160 1 109 . 1 1 18 18 ASN HB3 H 1 3.315 0.02 . 2 . . . . 14 N HB3 . 19160 1 110 . 1 1 18 18 ASN C C 13 174.693 0.3 . 1 . . . . 14 N C . 19160 1 111 . 1 1 18 18 ASN CA C 13 54.786 0.3 . 1 . . . . 14 N CA . 19160 1 112 . 1 1 18 18 ASN CB C 13 36.218 0.3 . 1 . . . . 14 N CB . 19160 1 113 . 1 1 18 18 ASN N N 15 119.672 0.2 . 1 . . . . 14 N N . 19160 1 114 . 1 1 19 19 PHE H H 1 8.422 0.02 . 1 . . . . 15 F H . 19160 1 115 . 1 1 19 19 PHE HA H 1 3.682 0.02 . 1 . . . . 15 F HA . 19160 1 116 . 1 1 19 19 PHE HB2 H 1 3.094 0.02 . 2 . . . . 15 F HB2 . 19160 1 117 . 1 1 19 19 PHE HB3 H 1 3.018 0.02 . 2 . . . . 15 F HB3 . 19160 1 118 . 1 1 19 19 PHE C C 13 176.137 0.3 . 1 . . . . 15 F C . 19160 1 119 . 1 1 19 19 PHE CA C 13 61.412 0.3 . 1 . . . . 15 F CA . 19160 1 120 . 1 1 19 19 PHE CB C 13 39.899 0.3 . 1 . . . . 15 F CB . 19160 1 121 . 1 1 19 19 PHE N N 15 119.127 0.2 . 1 . . . . 15 F N . 19160 1 122 . 1 1 20 20 GLU H H 1 9.539 0.02 . 1 . . . . 16 E H . 19160 1 123 . 1 1 20 20 GLU HA H 1 3.272 0.02 . 1 . . . . 16 E HA . 19160 1 124 . 1 1 20 20 GLU HB2 H 1 2.086 0.02 . 2 . . . . 16 E HB2 . 19160 1 125 . 1 1 20 20 GLU HB3 H 1 1.982 0.02 . 2 . . . . 16 E HB3 . 19160 1 126 . 1 1 20 20 GLU C C 13 178.25 0.3 . 1 . . . . 16 E C . 19160 1 127 . 1 1 20 20 GLU CA C 13 61.494 0.3 . 1 . . . . 16 E CA . 19160 1 128 . 1 1 20 20 GLU CB C 13 28.283 0.3 . 1 . . . . 16 E CB . 19160 1 129 . 1 1 20 20 GLU N N 15 120.337 0.2 . 1 . . . . 16 E N . 19160 1 130 . 1 1 21 21 ALA H H 1 8.285 0.02 . 1 . . . . 17 A H . 19160 1 131 . 1 1 21 21 ALA HA H 1 3.946 0.02 . 1 . . . . 17 A HA . 19160 1 132 . 1 1 21 21 ALA HB1 H 1 1.38 0.02 . 1 . . . . 17 A HB* . 19160 1 133 . 1 1 21 21 ALA HB2 H 1 1.38 0.02 . 1 . . . . 17 A HB* . 19160 1 134 . 1 1 21 21 ALA HB3 H 1 1.38 0.02 . 1 . . . . 17 A HB* . 19160 1 135 . 1 1 21 21 ALA C C 13 180.579 0.3 . 1 . . . . 17 A C . 19160 1 136 . 1 1 21 21 ALA CA C 13 54.786 0.3 . 1 . . . . 17 A CA . 19160 1 137 . 1 1 21 21 ALA CB C 13 18.14 0.3 . 1 . . . . 17 A CB . 19160 1 138 . 1 1 21 21 ALA N N 15 120.676 0.2 . 1 . . . . 17 A N . 19160 1 139 . 1 1 22 22 PHE H H 1 7.743 0.02 . 1 . . . . 18 F H . 19160 1 140 . 1 1 22 22 PHE HA H 1 3.861 0.02 . 1 . . . . 18 F HA . 19160 1 141 . 1 1 22 22 PHE HB2 H 1 2.828 0.02 . 2 . . . . 18 F HB2 . 19160 1 142 . 1 1 22 22 PHE HB3 H 1 2.44 0.02 . 2 . . . . 18 F HB3 . 19160 1 143 . 1 1 22 22 PHE C C 13 175.746 0.3 . 1 . . . . 18 F C . 19160 1 144 . 1 1 22 22 PHE CA C 13 62.393 0.3 . 1 . . . . 18 F CA . 19160 1 145 . 1 1 22 22 PHE CB C 13 39.735 0.3 . 1 . . . . 18 F CB . 19160 1 146 . 1 1 22 22 PHE N N 15 119.949 0.2 . 1 . . . . 18 F N . 19160 1 147 . 1 1 23 23 MET H H 1 7.969 0.02 . 1 . . . . 19 M H . 19160 1 148 . 1 1 23 23 MET HA H 1 3.793 0.02 . 1 . . . . 19 M HA . 19160 1 149 . 1 1 23 23 MET C C 13 178.561 0.3 . 1 . . . . 19 M C . 19160 1 150 . 1 1 23 23 MET CA C 13 56.749 0.3 . 1 . . . . 19 M CA . 19160 1 151 . 1 1 23 23 MET CB C 13 32.291 0.3 . 1 . . . . 19 M CB . 19160 1 152 . 1 1 23 23 MET N N 15 116.821 0.2 . 1 . . . . 19 M N . 19160 1 153 . 1 1 24 24 LYS H H 1 7.989 0.02 . 1 . . . . 20 K H . 19160 1 154 . 1 1 24 24 LYS HA H 1 3.999 0.02 . 1 . . . . 20 K HA . 19160 1 155 . 1 1 24 24 LYS HB2 H 1 1.745 0.02 . 2 . . . . 20 K HB2 . 19160 1 156 . 1 1 24 24 LYS C C 13 180.191 0.3 . 1 . . . . 20 K C . 19160 1 157 . 1 1 24 24 LYS CA C 13 58.712 0.3 . 1 . . . . 20 K CA . 19160 1 158 . 1 1 24 24 LYS CB C 13 31.882 0.3 . 1 . . . . 20 K CB . 19160 1 159 . 1 1 24 24 LYS N N 15 118.325 0.2 . 1 . . . . 20 K N . 19160 1 160 . 1 1 25 25 ALA H H 1 7.673 0.02 . 1 . . . . 21 A H . 19160 1 161 . 1 1 25 25 ALA HA H 1 4.044 0.02 . 1 . . . . 21 A HA . 19160 1 162 . 1 1 25 25 ALA HB1 H 1 1.345 0.02 . 1 . . . . 21 A HB* . 19160 1 163 . 1 1 25 25 ALA HB2 H 1 1.345 0.02 . 1 . . . . 21 A HB* . 19160 1 164 . 1 1 25 25 ALA HB3 H 1 1.345 0.02 . 1 . . . . 21 A HB* . 19160 1 165 . 1 1 25 25 ALA C C 13 179.867 0.3 . 1 . . . . 21 A C . 19160 1 166 . 1 1 25 25 ALA CA C 13 54.786 0.3 . 1 . . . . 21 A CA . 19160 1 167 . 1 1 25 25 ALA CB C 13 18.467 0.3 . 1 . . . . 21 A CB . 19160 1 168 . 1 1 25 25 ALA N N 15 124.328 0.2 . 1 . . . . 21 A N . 19160 1 169 . 1 1 26 26 ILE H H 1 7.412 0.02 . 1 . . . . 22 I H . 19160 1 170 . 1 1 26 26 ILE HA H 1 4.181 0.02 . 1 . . . . 22 I HA . 19160 1 171 . 1 1 26 26 ILE HB H 1 1.912 0.02 . 1 . . . . 22 I HB . 19160 1 172 . 1 1 26 26 ILE C C 13 176.514 0.3 . 1 . . . . 22 I C . 19160 1 173 . 1 1 26 26 ILE CA C 13 61.984 0.3 . 1 . . . . 22 I CA . 19160 1 174 . 1 1 26 26 ILE CB C 13 37.281 0.3 . 1 . . . . 22 I CB . 19160 1 175 . 1 1 26 26 ILE N N 15 111.562 0.2 . 1 . . . . 22 I N . 19160 1 176 . 1 1 27 27 GLY H H 1 7.494 0.02 . 1 . . . . 23 G H . 19160 1 177 . 1 1 27 27 GLY HA2 H 1 3.69 0.02 . 2 . . . . 23 G HA2 . 19160 1 178 . 1 1 27 27 GLY HA3 H 1 4.008 0.02 . 2 . . . . 23 G HA3 . 19160 1 179 . 1 1 27 27 GLY C C 13 175.119 0.3 . 1 . . . . 23 G C . 19160 1 180 . 1 1 27 27 GLY CA C 13 45.952 0.3 . 1 . . . . 23 G CA . 19160 1 181 . 1 1 27 27 GLY N N 15 110.162 0.2 . 1 . . . . 23 G N . 19160 1 182 . 1 1 28 28 LEU H H 1 7.527 0.02 . 1 . . . . 24 L H . 19160 1 183 . 1 1 28 28 LEU CA C 13 53.068 0.3 . 1 . . . . 24 L CA . 19160 1 184 . 1 1 28 28 LEU CB C 13 40.635 0.3 . 1 . . . . 24 L CB . 19160 1 185 . 1 1 28 28 LEU N N 15 122.928 0.2 . 1 . . . . 24 L N . 19160 1 186 . 1 1 29 29 PRO HA H 1 4.471 0.02 . 1 . . . . 25 P HA . 19160 1 187 . 1 1 29 29 PRO HB2 H 1 2.095 0.02 . 2 . . . . 25 P HB2 . 19160 1 188 . 1 1 29 29 PRO HB3 H 1 2.457 0.02 . 2 . . . . 25 P HB3 . 19160 1 189 . 1 1 29 29 PRO C C 13 177.783 0.3 . 1 . . . . 25 P C . 19160 1 190 . 1 1 30 30 GLU H H 1 8.777 0.02 . 1 . . . . 26 E H . 19160 1 191 . 1 1 30 30 GLU HA H 1 3.869 0.02 . 1 . . . . 26 E HA . 19160 1 192 . 1 1 30 30 GLU HB2 H 1 2.082 0.02 . 2 . . . . 26 E HB2 . 19160 1 193 . 1 1 30 30 GLU HB3 H 1 2 0.02 . 2 . . . . 26 E HB3 . 19160 1 194 . 1 1 30 30 GLU C C 13 178.424 0.3 . 1 . . . . 26 E C . 19160 1 195 . 1 1 30 30 GLU CA C 13 59.203 0.3 . 1 . . . . 26 E CA . 19160 1 196 . 1 1 30 30 GLU CB C 13 29.428 0.3 . 1 . . . . 26 E CB . 19160 1 197 . 1 1 30 30 GLU N N 15 123.302 0.2 . 1 . . . . 26 E N . 19160 1 198 . 1 1 31 31 GLU H H 1 9.296 0.02 . 1 . . . . 27 E H . 19160 1 199 . 1 1 31 31 GLU HA H 1 4.107 0.02 . 1 . . . . 27 E HA . 19160 1 200 . 1 1 31 31 GLU HB2 H 1 2.087 0.02 . 2 . . . . 27 E HB2 . 19160 1 201 . 1 1 31 31 GLU HB3 H 1 1.951 0.02 . 2 . . . . 27 E HB3 . 19160 1 202 . 1 1 31 31 GLU C C 13 178.949 0.3 . 1 . . . . 27 E C . 19160 1 203 . 1 1 31 31 GLU CA C 13 59.858 0.3 . 1 . . . . 27 E CA . 19160 1 204 . 1 1 31 31 GLU CB C 13 29.019 0.3 . 1 . . . . 27 E CB . 19160 1 205 . 1 1 31 31 GLU N N 15 118.907 0.2 . 1 . . . . 27 E N . 19160 1 206 . 1 1 32 32 LEU H H 1 7.319 0.02 . 1 . . . . 28 L H . 19160 1 207 . 1 1 32 32 LEU HA H 1 4.223 0.02 . 1 . . . . 28 L HA . 19160 1 208 . 1 1 32 32 LEU HB2 H 1 1.763 0.02 . 2 . . . . 28 L HB2 . 19160 1 209 . 1 1 32 32 LEU HB3 H 1 1.439 0.02 . 2 . . . . 28 L HB3 . 19160 1 210 . 1 1 32 32 LEU C C 13 179.107 0.3 . 1 . . . . 28 L C . 19160 1 211 . 1 1 32 32 LEU CA C 13 56.831 0.3 . 1 . . . . 28 L CA . 19160 1 212 . 1 1 32 32 LEU CB C 13 42.025 0.3 . 1 . . . . 28 L CB . 19160 1 213 . 1 1 32 32 LEU N N 15 118.34 0.2 . 1 . . . . 28 L N . 19160 1 214 . 1 1 33 33 ILE H H 1 7.558 0.02 . 1 . . . . 29 I H . 19160 1 215 . 1 1 33 33 ILE HA H 1 3.627 0.02 . 1 . . . . 29 I HA . 19160 1 216 . 1 1 33 33 ILE HB H 1 2.123 0.02 . 1 . . . . 29 I HB . 19160 1 217 . 1 1 33 33 ILE C C 13 177.94 0.3 . 1 . . . . 29 I C . 19160 1 218 . 1 1 33 33 ILE CA C 13 65.665 0.3 . 1 . . . . 29 I CA . 19160 1 219 . 1 1 33 33 ILE N N 15 122.287 0.2 . 1 . . . . 29 I N . 19160 1 220 . 1 1 34 34 GLN H H 1 8.244 0.02 . 1 . . . . 30 Q H . 19160 1 221 . 1 1 34 34 GLN HA H 1 3.958 0.02 . 1 . . . . 30 Q HA . 19160 1 222 . 1 1 34 34 GLN HB2 H 1 2.149 0.02 . 2 . . . . 30 Q HB2 . 19160 1 223 . 1 1 34 34 GLN C C 13 178.91 0.3 . 1 . . . . 30 Q C . 19160 1 224 . 1 1 34 34 GLN CA C 13 58.712 0.3 . 1 . . . . 30 Q CA . 19160 1 225 . 1 1 34 34 GLN CB C 13 27.792 0.3 . 1 . . . . 30 Q CB . 19160 1 226 . 1 1 34 34 GLN N N 15 117.771 0.2 . 1 . . . . 30 Q N . 19160 1 227 . 1 1 35 35 LYS H H 1 7.606 0.02 . 1 . . . . 31 K H . 19160 1 228 . 1 1 35 35 LYS HA H 1 4.209 0.02 . 1 . . . . 31 K HA . 19160 1 229 . 1 1 35 35 LYS HB2 H 1 1.853 0.02 . 2 . . . . 31 K HB2 . 19160 1 230 . 1 1 35 35 LYS C C 13 178.765 0.3 . 1 . . . . 31 K C . 19160 1 231 . 1 1 35 35 LYS CA C 13 58.631 0.3 . 1 . . . . 31 K CA . 19160 1 232 . 1 1 35 35 LYS CB C 13 33.191 0.3 . 1 . . . . 31 K CB . 19160 1 233 . 1 1 35 35 LYS N N 15 117.402 0.2 . 1 . . . . 31 K N . 19160 1 234 . 1 1 36 36 GLY H H 1 8.208 0.02 . 1 . . . . 32 G H . 19160 1 235 . 1 1 36 36 GLY HA2 H 1 3.708 0.02 . 2 . . . . 32 G HA2 . 19160 1 236 . 1 1 36 36 GLY HA3 H 1 4.112 0.02 . 2 . . . . 32 G HA3 . 19160 1 237 . 1 1 36 36 GLY C C 13 174.788 0.3 . 1 . . . . 32 G C . 19160 1 238 . 1 1 36 36 GLY CA C 13 46.033 0.3 . 1 . . . . 32 G CA . 19160 1 239 . 1 1 36 36 GLY N N 15 105.336 0.2 . 1 . . . . 32 G N . 19160 1 240 . 1 1 37 37 LYS H H 1 7.656 0.02 . 1 . . . . 33 K H . 19160 1 241 . 1 1 37 37 LYS HB2 H 1 1.897 0.02 . 2 . . . . 33 K HB2 . 19160 1 242 . 1 1 37 37 LYS HA H 1 3.364 0.02 . 1 . . . . 33 K HA . 19160 1 243 . 1 1 37 37 LYS C C 13 176.574 0.3 . 1 . . . . 33 K C . 19160 1 244 . 1 1 37 37 LYS CA C 13 58.876 0.3 . 1 . . . . 33 K CA . 19160 1 245 . 1 1 37 37 LYS CB C 13 32.209 0.3 . 1 . . . . 33 K CB . 19160 1 246 . 1 1 37 37 LYS N N 15 120.574 0.2 . 1 . . . . 33 K N . 19160 1 247 . 1 1 38 38 ASP H H 1 7.71 0.02 . 1 . . . . 34 D H . 19160 1 248 . 1 1 38 38 ASP HA H 1 4.765 0.02 . 1 . . . . 34 D HA . 19160 1 249 . 1 1 38 38 ASP HB2 H 1 2.791 0.02 . 2 . . . . 34 D HB2 . 19160 1 250 . 1 1 38 38 ASP HB3 H 1 2.529 0.02 . 2 . . . . 34 D HB3 . 19160 1 251 . 1 1 38 38 ASP C C 13 175.981 0.3 . 1 . . . . 34 D C . 19160 1 252 . 1 1 38 38 ASP CA C 13 54.377 0.3 . 1 . . . . 34 D CA . 19160 1 253 . 1 1 38 38 ASP CB C 13 41.616 0.3 . 1 . . . . 34 D CB . 19160 1 254 . 1 1 38 38 ASP N N 15 118.519 0.2 . 1 . . . . 34 D N . 19160 1 255 . 1 1 39 39 ILE H H 1 7.382 0.02 . 1 . . . . 35 I H . 19160 1 256 . 1 1 39 39 ILE HA H 1 3.964 0.02 . 1 . . . . 35 I HA . 19160 1 257 . 1 1 39 39 ILE HB H 1 1.861 0.02 . 1 . . . . 35 I HB . 19160 1 258 . 1 1 39 39 ILE C C 13 175.894 0.3 . 1 . . . . 35 I C . 19160 1 259 . 1 1 39 39 ILE CA C 13 60.921 0.3 . 1 . . . . 35 I CA . 19160 1 260 . 1 1 39 39 ILE CB C 13 37.772 0.3 . 1 . . . . 35 I CB . 19160 1 261 . 1 1 39 39 ILE N N 15 121.513 0.2 . 1 . . . . 35 I N . 19160 1 262 . 1 1 40 40 LYS H H 1 8.636 0.02 . 1 . . . . 36 K H . 19160 1 263 . 1 1 40 40 LYS HA H 1 4.561 0.02 . 1 . . . . 36 K HA . 19160 1 264 . 1 1 40 40 LYS HB2 H 1 1.898 0.02 . 2 . . . . 36 K HB2 . 19160 1 265 . 1 1 40 40 LYS C C 13 175.67 0.3 . 1 . . . . 36 K C . 19160 1 266 . 1 1 40 40 LYS CA C 13 54.95 0.3 . 1 . . . . 36 K CA . 19160 1 267 . 1 1 40 40 LYS CB C 13 31.473 0.3 . 1 . . . . 36 K CB . 19160 1 268 . 1 1 40 40 LYS N N 15 129.9 0.2 . 1 . . . . 36 K N . 19160 1 269 . 1 1 41 41 GLY H H 1 7.877 0.02 . 1 . . . . 37 G H . 19160 1 270 . 1 1 41 41 GLY HA2 H 1 4.394 0.02 . 2 . . . . 37 G HA2 . 19160 1 271 . 1 1 41 41 GLY HA3 H 1 4.101 0.02 . 2 . . . . 37 G HA3 . 19160 1 272 . 1 1 41 41 GLY C C 13 172.537 0.3 . 1 . . . . 37 G C . 19160 1 273 . 1 1 41 41 GLY CA C 13 45.461 0.3 . 1 . . . . 37 G CA . 19160 1 274 . 1 1 41 41 GLY N N 15 112.605 0.2 . 1 . . . . 37 G N . 19160 1 275 . 1 1 42 42 VAL H H 1 8.309 0.02 . 1 . . . . 38 V H . 19160 1 276 . 1 1 42 42 VAL HA H 1 5.08 0.02 . 1 . . . . 38 V HA . 19160 1 277 . 1 1 42 42 VAL HB H 1 2.038 0.02 . 1 . . . . 38 V HB . 19160 1 278 . 1 1 42 42 VAL C C 13 175.325 0.3 . 1 . . . . 38 V C . 19160 1 279 . 1 1 42 42 VAL CA C 13 60.676 0.3 . 1 . . . . 38 V CA . 19160 1 280 . 1 1 42 42 VAL CB C 13 35.809 0.3 . 1 . . . . 38 V CB . 19160 1 281 . 1 1 42 42 VAL N N 15 121.467 0.2 . 1 . . . . 38 V N . 19160 1 282 . 1 1 43 43 SER H H 1 9.114 0.02 . 1 . . . . 39 S H . 19160 1 283 . 1 1 43 43 SER HA H 1 5.452 0.02 . 1 . . . . 39 S HA . 19160 1 284 . 1 1 43 43 SER HB2 H 1 3.835 0.02 . 2 . . . . 39 S HB2 . 19160 1 285 . 1 1 43 43 SER C C 13 172.649 0.3 . 1 . . . . 39 S C . 19160 1 286 . 1 1 43 43 SER CA C 13 56.831 0.3 . 1 . . . . 39 S CA . 19160 1 287 . 1 1 43 43 SER CB C 13 65.665 0.3 . 1 . . . . 39 S CB . 19160 1 288 . 1 1 43 43 SER N N 15 121.341 0.2 . 1 . . . . 39 S N . 19160 1 289 . 1 1 44 44 GLU H H 1 9.454 0.02 . 1 . . . . 40 E H . 19160 1 290 . 1 1 44 44 GLU HA H 1 5.307 0.02 . 1 . . . . 40 E HA . 19160 1 291 . 1 1 44 44 GLU HB2 H 1 2.174 0.02 . 2 . . . . 40 E HB2 . 19160 1 292 . 1 1 44 44 GLU HB3 H 1 1.9 0.02 . 2 . . . . 40 E HB3 . 19160 1 293 . 1 1 44 44 GLU C C 13 174.795 0.3 . 1 . . . . 40 E C . 19160 1 294 . 1 1 44 44 GLU CA C 13 55.113 0.3 . 1 . . . . 40 E CA . 19160 1 295 . 1 1 44 44 GLU CB C 13 32.046 0.3 . 1 . . . . 40 E CB . 19160 1 296 . 1 1 44 44 GLU N N 15 127.747 0.2 . 1 . . . . 40 E N . 19160 1 297 . 1 1 45 45 ILE H H 1 9.621 0.02 . 1 . . . . 41 I H . 19160 1 298 . 1 1 45 45 ILE HA H 1 4.651 0.02 . 1 . . . . 41 I HA . 19160 1 299 . 1 1 45 45 ILE HB H 1 2.036 0.02 . 1 . . . . 41 I HB . 19160 1 300 . 1 1 45 45 ILE C C 13 176.453 0.3 . 1 . . . . 41 I C . 19160 1 301 . 1 1 45 45 ILE CA C 13 60.43 0.3 . 1 . . . . 41 I CA . 19160 1 302 . 1 1 45 45 ILE CB C 13 39.735 0.3 . 1 . . . . 41 I CB . 19160 1 303 . 1 1 45 45 ILE N N 15 127.527 0.2 . 1 . . . . 41 I N . 19160 1 304 . 1 1 46 46 VAL H H 1 9.061 0.02 . 1 . . . . 42 V H . 19160 1 305 . 1 1 46 46 VAL HA H 1 4.142 0.02 . 1 . . . . 42 V HA . 19160 1 306 . 1 1 46 46 VAL HB H 1 1.894 0.02 . 1 . . . . 42 V HB . 19160 1 307 . 1 1 46 46 VAL C C 13 174.359 0.3 . 1 . . . . 42 V C . 19160 1 308 . 1 1 46 46 VAL CA C 13 62.475 0.3 . 1 . . . . 42 V CA . 19160 1 309 . 1 1 46 46 VAL CB C 13 33.927 0.3 . 1 . . . . 42 V CB . 19160 1 310 . 1 1 46 46 VAL N N 15 129.828 0.2 . 1 . . . . 42 V N . 19160 1 311 . 1 1 47 47 GLN H H 1 8.542 0.02 . 1 . . . . 43 Q H . 19160 1 312 . 1 1 47 47 GLN C C 13 174.555 0.3 . 1 . . . . 43 Q C . 19160 1 313 . 1 1 47 47 GLN CA C 13 53.395 0.3 . 1 . . . . 43 Q CA . 19160 1 314 . 1 1 47 47 GLN CB C 13 29.674 0.3 . 1 . . . . 43 Q CB . 19160 1 315 . 1 1 47 47 GLN N N 15 132.374 0.2 . 1 . . . . 43 Q N . 19160 1 316 . 1 1 48 48 ASN H H 1 9.052 0.02 . 1 . . . . 44 N H . 19160 1 317 . 1 1 48 48 ASN HA H 1 4.81 0.02 . 1 . . . . 44 N HA . 19160 1 318 . 1 1 48 48 ASN HB2 H 1 2.799 0.02 . 2 . . . . 44 N HB2 . 19160 1 319 . 1 1 48 48 ASN HB3 H 1 2.551 0.02 . 2 . . . . 44 N HB3 . 19160 1 320 . 1 1 48 48 ASN C C 13 175.272 0.3 . 1 . . . . 44 N C . 19160 1 321 . 1 1 48 48 ASN CA C 13 51.759 0.3 . 1 . . . . 44 N CA . 19160 1 322 . 1 1 48 48 ASN CB C 13 39.408 0.3 . 1 . . . . 44 N CB . 19160 1 323 . 1 1 48 48 ASN N N 15 128.436 0.2 . 1 . . . . 44 N N . 19160 1 324 . 1 1 49 49 GLY H H 1 9.2 0.02 . 1 . . . . 45 G H . 19160 1 325 . 1 1 49 49 GLY HA2 H 1 4.015 0.02 . 2 . . . . 45 G HA2 . 19160 1 326 . 1 1 49 49 GLY HA3 H 1 3.627 0.02 . 2 . . . . 45 G HA3 . 19160 1 327 . 1 1 49 49 GLY C C 13 173.828 0.3 . 1 . . . . 45 G C . 19160 1 328 . 1 1 49 49 GLY CA C 13 47.424 0.3 . 1 . . . . 45 G CA . 19160 1 329 . 1 1 49 49 GLY N N 15 117.056 0.2 . 1 . . . . 45 G N . 19160 1 330 . 1 1 50 50 LYS H H 1 8.799 0.02 . 1 . . . . 46 K H . 19160 1 331 . 1 1 50 50 LYS HA H 1 4.344 0.02 . 1 . . . . 46 K HA . 19160 1 332 . 1 1 50 50 LYS HB2 H 1 2.283 0.02 . 2 . . . . 46 K HB2 . 19160 1 333 . 1 1 50 50 LYS HB3 H 1 1.805 0.02 . 2 . . . . 46 K HB3 . 19160 1 334 . 1 1 50 50 LYS C C 13 174.678 0.3 . 1 . . . . 46 K C . 19160 1 335 . 1 1 50 50 LYS CA C 13 56.831 0.3 . 1 . . . . 46 K CA . 19160 1 336 . 1 1 50 50 LYS N N 15 127.231 0.2 . 1 . . . . 46 K N . 19160 1 337 . 1 1 51 51 HIS H H 1 8.074 0.02 . 1 . . . . 47 H H . 19160 1 338 . 1 1 51 51 HIS HA H 1 5.121 0.02 . 1 . . . . 47 H HA . 19160 1 339 . 1 1 51 51 HIS HB2 H 1 3.258 0.02 . 2 . . . . 47 H HB2 . 19160 1 340 . 1 1 51 51 HIS HB3 H 1 3.102 0.02 . 2 . . . . 47 H HB3 . 19160 1 341 . 1 1 51 51 HIS C C 13 173.34 0.3 . 1 . . . . 47 H C . 19160 1 342 . 1 1 51 51 HIS CA C 13 55.931 0.3 . 1 . . . . 47 H CA . 19160 1 343 . 1 1 51 51 HIS CB C 13 31.228 0.3 . 1 . . . . 47 H CB . 19160 1 344 . 1 1 51 51 HIS N N 15 121.115 0.2 . 1 . . . . 47 H N . 19160 1 345 . 1 1 52 52 PHE H H 1 8.839 0.02 . 1 . . . . 48 F H . 19160 1 346 . 1 1 52 52 PHE HA H 1 4.597 0.02 . 1 . . . . 48 F HA . 19160 1 347 . 1 1 52 52 PHE HB2 H 1 1.986 0.02 . 2 . . . . 48 F HB2 . 19160 1 348 . 1 1 52 52 PHE HB3 H 1 1.425 0.02 . 2 . . . . 48 F HB3 . 19160 1 349 . 1 1 52 52 PHE C C 13 173.677 0.3 . 1 . . . . 48 F C . 19160 1 350 . 1 1 52 52 PHE CA C 13 56.667 0.3 . 1 . . . . 48 F CA . 19160 1 351 . 1 1 52 52 PHE CB C 13 43.416 0.3 . 1 . . . . 48 F CB . 19160 1 352 . 1 1 52 52 PHE N N 15 126.359 0.2 . 1 . . . . 48 F N . 19160 1 353 . 1 1 53 53 LYS H H 1 8.221 0.02 . 1 . . . . 49 K H . 19160 1 354 . 1 1 53 53 LYS HA H 1 4.881 0.02 . 1 . . . . 49 K HA . 19160 1 355 . 1 1 53 53 LYS HB2 H 1 1.801 0.02 . 2 . . . . 49 K HB2 . 19160 1 356 . 1 1 53 53 LYS HB3 H 1 1.558 0.02 . 2 . . . . 49 K HB3 . 19160 1 357 . 1 1 53 53 LYS C C 13 174.867 0.3 . 1 . . . . 49 K C . 19160 1 358 . 1 1 53 53 LYS CA C 13 55.359 0.3 . 1 . . . . 49 K CA . 19160 1 359 . 1 1 53 53 LYS CB C 13 35.318 0.3 . 1 . . . . 49 K CB . 19160 1 360 . 1 1 53 53 LYS N N 15 120.41 0.2 . 1 . . . . 49 K N . 19160 1 361 . 1 1 54 54 PHE H H 1 9.567 0.02 . 1 . . . . 50 F H . 19160 1 362 . 1 1 54 54 PHE HA H 1 5.325 0.02 . 1 . . . . 50 F HA . 19160 1 363 . 1 1 54 54 PHE HB2 H 1 3.111 0.02 . 2 . . . . 50 F HB2 . 19160 1 364 . 1 1 54 54 PHE HB3 H 1 2.834 0.02 . 2 . . . . 50 F HB3 . 19160 1 365 . 1 1 54 54 PHE C C 13 175.627 0.3 . 1 . . . . 50 F C . 19160 1 366 . 1 1 54 54 PHE CA C 13 56.749 0.3 . 1 . . . . 50 F CA . 19160 1 367 . 1 1 54 54 PHE CB C 13 42.925 0.3 . 1 . . . . 50 F CB . 19160 1 368 . 1 1 54 54 PHE N N 15 126.423 0.2 . 1 . . . . 50 F N . 19160 1 369 . 1 1 55 55 THR H H 1 9.414 0.02 . 1 . . . . 51 T H . 19160 1 370 . 1 1 55 55 THR HA H 1 5.135 0.02 . 1 . . . . 51 T HA . 19160 1 371 . 1 1 55 55 THR HB H 1 4.119 0.02 . 1 . . . . 51 T HB . 19160 1 372 . 1 1 55 55 THR C C 13 174.486 0.3 . 1 . . . . 51 T C . 19160 1 373 . 1 1 55 55 THR CA C 13 62.557 0.3 . 1 . . . . 51 T CA . 19160 1 374 . 1 1 55 55 THR CB C 13 69.592 0.3 . 1 . . . . 51 T CB . 19160 1 375 . 1 1 55 55 THR N N 15 122.338 0.2 . 1 . . . . 51 T N . 19160 1 376 . 1 1 56 56 ILE H H 1 9.545 0.02 . 1 . . . . 52 I H . 19160 1 377 . 1 1 56 56 ILE HA H 1 4.935 0.02 . 1 . . . . 52 I HA . 19160 1 378 . 1 1 56 56 ILE HB H 1 1.8 0.02 . 1 . . . . 52 I HB . 19160 1 379 . 1 1 56 56 ILE C C 13 174.054 0.3 . 1 . . . . 52 I C . 19160 1 380 . 1 1 56 56 ILE N N 15 132.222 0.2 . 1 . . . . 52 I N . 19160 1 381 . 1 1 57 57 THR H H 1 8.97 0.02 . 1 . . . . 53 T H . 19160 1 382 . 1 1 57 57 THR HA H 1 5.15 0.02 . 1 . . . . 53 T HA . 19160 1 383 . 1 1 57 57 THR HB H 1 4.045 0.02 . 1 . . . . 53 T HB . 19160 1 384 . 1 1 57 57 THR C C 13 174.555 0.3 . 1 . . . . 53 T C . 19160 1 385 . 1 1 57 57 THR CA C 13 61.657 0.3 . 1 . . . . 53 T CA . 19160 1 386 . 1 1 57 57 THR CB C 13 70.164 0.3 . 1 . . . . 53 T CB . 19160 1 387 . 1 1 57 57 THR N N 15 123.528 0.2 . 1 . . . . 53 T N . 19160 1 388 . 1 1 58 58 ALA H H 1 9.066 0.02 . 1 . . . . 54 A H . 19160 1 389 . 1 1 58 58 ALA HA H 1 4.63 0.02 . 1 . . . . 54 A HA . 19160 1 390 . 1 1 58 58 ALA HB1 H 1 1.409 0.02 . 1 . . . . 54 A HB* . 19160 1 391 . 1 1 58 58 ALA HB2 H 1 1.409 0.02 . 1 . . . . 54 A HB* . 19160 1 392 . 1 1 58 58 ALA HB3 H 1 1.409 0.02 . 1 . . . . 54 A HB* . 19160 1 393 . 1 1 58 58 ALA C C 13 176.193 0.3 . 1 . . . . 54 A C . 19160 1 394 . 1 1 58 58 ALA CA C 13 51.187 0.3 . 1 . . . . 54 A CA . 19160 1 395 . 1 1 58 58 ALA CB C 13 20.103 0.3 . 1 . . . . 54 A CB . 19160 1 396 . 1 1 58 58 ALA N N 15 131.587 0.2 . 1 . . . . 54 A N . 19160 1 397 . 1 1 59 59 GLY H H 1 9.027 0.02 . 1 . . . . 55 G H . 19160 1 398 . 1 1 59 59 GLY HA2 H 1 3.642 0.02 . 2 . . . . 55 G HA2 . 19160 1 399 . 1 1 59 59 GLY HA3 H 1 4.189 0.02 . 2 . . . . 55 G HA3 . 19160 1 400 . 1 1 59 59 GLY C C 13 174.77 0.3 . 1 . . . . 55 G C . 19160 1 401 . 1 1 59 59 GLY CA C 13 46.851 0.3 . 1 . . . . 55 G CA . 19160 1 402 . 1 1 59 59 GLY N N 15 116.403 0.2 . 1 . . . . 55 G N . 19160 1 403 . 1 1 60 60 SER H H 1 9.011 0.02 . 1 . . . . 56 S H . 19160 1 404 . 1 1 60 60 SER HA H 1 4.418 0.02 . 1 . . . . 56 S HA . 19160 1 405 . 1 1 60 60 SER HB2 H 1 4.053 0.02 . 2 . . . . 56 S HB2 . 19160 1 406 . 1 1 60 60 SER HB3 H 1 3.909 0.02 . 2 . . . . 56 S HB3 . 19160 1 407 . 1 1 60 60 SER C C 13 173.687 0.3 . 1 . . . . 56 S C . 19160 1 408 . 1 1 60 60 SER CB C 13 63.702 0.3 . 1 . . . . 56 S CB . 19160 1 409 . 1 1 60 60 SER N N 15 123.655 0.2 . 1 . . . . 56 S N . 19160 1 410 . 1 1 61 61 LYS H H 1 7.871 0.02 . 1 . . . . 57 K H . 19160 1 411 . 1 1 61 61 LYS HA H 1 4.548 0.02 . 1 . . . . 57 K HA . 19160 1 412 . 1 1 61 61 LYS HB2 H 1 1.987 0.02 . 2 . . . . 57 K HB2 . 19160 1 413 . 1 1 61 61 LYS HB3 H 1 1.796 0.02 . 2 . . . . 57 K HB3 . 19160 1 414 . 1 1 61 61 LYS C C 13 174.01 0.3 . 1 . . . . 57 K C . 19160 1 415 . 1 1 61 61 LYS CA C 13 55.768 0.3 . 1 . . . . 57 K CA . 19160 1 416 . 1 1 61 61 LYS CB C 13 34.254 0.3 . 1 . . . . 57 K CB . 19160 1 417 . 1 1 61 61 LYS N N 15 125.445 0.2 . 1 . . . . 57 K N . 19160 1 418 . 1 1 62 62 VAL H H 1 8.303 0.02 . 1 . . . . 58 V H . 19160 1 419 . 1 1 62 62 VAL HA H 1 5.08 0.02 . 1 . . . . 58 V HA . 19160 1 420 . 1 1 62 62 VAL HB H 1 1.863 0.02 . 1 . . . . 58 V HB . 19160 1 421 . 1 1 62 62 VAL C C 13 176.172 0.3 . 1 . . . . 58 V C . 19160 1 422 . 1 1 62 62 VAL CA C 13 60.676 0.3 . 1 . . . . 58 V CA . 19160 1 423 . 1 1 62 62 VAL CB C 13 34.173 0.3 . 1 . . . . 58 V CB . 19160 1 424 . 1 1 62 62 VAL N N 15 126.518 0.2 . 1 . . . . 58 V N . 19160 1 425 . 1 1 63 63 ILE H H 1 9.126 0.02 . 1 . . . . 59 I H . 19160 1 426 . 1 1 63 63 ILE CA C 13 58.958 0.3 . 1 . . . . 59 I CA . 19160 1 427 . 1 1 63 63 ILE CB C 13 41.453 0.3 . 1 . . . . 59 I CB . 19160 1 428 . 1 1 63 63 ILE N N 15 126.393 0.2 . 1 . . . . 59 I N . 19160 1 429 . 1 1 64 64 GLN HA H 1 5.499 0.02 . 1 . . . . 60 Q HA . 19160 1 430 . 1 1 64 64 GLN HB2 H 1 2.009 0.02 . 2 . . . . 60 Q HB2 . 19160 1 431 . 1 1 64 64 GLN C C 13 174.887 0.3 . 1 . . . . 60 Q C . 19160 1 432 . 1 1 65 65 ASN H H 1 9.195 0.02 . 1 . . . . 61 N H . 19160 1 433 . 1 1 65 65 ASN C C 13 173.29 0.3 . 1 . . . . 61 N C . 19160 1 434 . 1 1 65 65 ASN CA C 13 52.005 0.3 . 1 . . . . 61 N CA . 19160 1 435 . 1 1 65 65 ASN CB C 13 44.725 0.3 . 1 . . . . 61 N CB . 19160 1 436 . 1 1 65 65 ASN N N 15 122.989 0.2 . 1 . . . . 61 N N . 19160 1 437 . 1 1 66 66 GLU H H 1 9.096 0.02 . 1 . . . . 62 E H . 19160 1 438 . 1 1 66 66 GLU HA H 1 5.461 0.02 . 1 . . . . 62 E HA . 19160 1 439 . 1 1 66 66 GLU HB2 H 1 2.116 0.02 . 2 . . . . 62 E HB2 . 19160 1 440 . 1 1 66 66 GLU C C 13 173.97 0.3 . 1 . . . . 62 E C . 19160 1 441 . 1 1 66 66 GLU CA C 13 54.95 0.3 . 1 . . . . 62 E CA . 19160 1 442 . 1 1 66 66 GLU CB C 13 33.682 0.3 . 1 . . . . 62 E CB . 19160 1 443 . 1 1 66 66 GLU N N 15 123.242 0.2 . 1 . . . . 62 E N . 19160 1 444 . 1 1 67 67 PHE H H 1 8.336 0.02 . 1 . . . . 63 F H . 19160 1 445 . 1 1 67 67 PHE HA H 1 5.038 0.02 . 1 . . . . 63 F HA . 19160 1 446 . 1 1 67 67 PHE HB2 H 1 3.394 0.02 . 2 . . . . 63 F HB2 . 19160 1 447 . 1 1 67 67 PHE HB3 H 1 3.157 0.02 . 2 . . . . 63 F HB3 . 19160 1 448 . 1 1 67 67 PHE C C 13 172.539 0.3 . 1 . . . . 63 F C . 19160 1 449 . 1 1 67 67 PHE CA C 13 56.667 0.3 . 1 . . . . 63 F CA . 19160 1 450 . 1 1 67 67 PHE CB C 13 41.453 0.3 . 1 . . . . 63 F CB . 19160 1 451 . 1 1 67 67 PHE N N 15 116.627 0.2 . 1 . . . . 63 F N . 19160 1 452 . 1 1 68 68 THR H H 1 9.173 0.02 . 1 . . . . 64 T H . 19160 1 453 . 1 1 68 68 THR HA H 1 5.32 0.02 . 1 . . . . 64 T HA . 19160 1 454 . 1 1 68 68 THR HB H 1 3.982 0.02 . 1 . . . . 64 T HB . 19160 1 455 . 1 1 68 68 THR C C 13 175.988 0.3 . 1 . . . . 64 T C . 19160 1 456 . 1 1 68 68 THR CA C 13 61.085 0.3 . 1 . . . . 64 T CA . 19160 1 457 . 1 1 68 68 THR CB C 13 70.246 0.3 . 1 . . . . 64 T CB . 19160 1 458 . 1 1 68 68 THR N N 15 119.499 0.2 . 1 . . . . 64 T N . 19160 1 459 . 1 1 69 69 VAL H H 1 9.258 0.02 . 1 . . . . 65 V H . 19160 1 460 . 1 1 69 69 VAL HA H 1 4.277 0.02 . 1 . . . . 65 V HA . 19160 1 461 . 1 1 69 69 VAL HB H 1 2.392 0.02 . 1 . . . . 65 V HB . 19160 1 462 . 1 1 69 69 VAL C C 13 176.805 0.3 . 1 . . . . 65 V C . 19160 1 463 . 1 1 69 69 VAL CA C 13 64.193 0.3 . 1 . . . . 65 V CA . 19160 1 464 . 1 1 69 69 VAL CB C 13 31.719 0.3 . 1 . . . . 65 V CB . 19160 1 465 . 1 1 69 69 VAL N N 15 126.414 0.2 . 1 . . . . 65 V N . 19160 1 466 . 1 1 70 70 GLY H H 1 8.885 0.02 . 1 . . . . 66 G H . 19160 1 467 . 1 1 70 70 GLY HA2 H 1 4.382 0.02 . 2 . . . . 66 G HA2 . 19160 1 468 . 1 1 70 70 GLY HA3 H 1 3.533 0.02 . 2 . . . . 66 G HA3 . 19160 1 469 . 1 1 70 70 GLY C C 13 173.51 0.3 . 1 . . . . 66 G C . 19160 1 470 . 1 1 70 70 GLY CA C 13 45.379 0.3 . 1 . . . . 66 G CA . 19160 1 471 . 1 1 70 70 GLY N N 15 110.669 0.2 . 1 . . . . 66 G N . 19160 1 472 . 1 1 71 71 GLU H H 1 7.879 0.02 . 1 . . . . 67 E H . 19160 1 473 . 1 1 71 71 GLU HA H 1 4.804 0.02 . 1 . . . . 67 E HA . 19160 1 474 . 1 1 71 71 GLU HB2 H 1 2.19 0.02 . 2 . . . . 67 E HB2 . 19160 1 475 . 1 1 71 71 GLU HB3 H 1 2.035 0.02 . 2 . . . . 67 E HB3 . 19160 1 476 . 1 1 71 71 GLU C C 13 175.755 0.3 . 1 . . . . 67 E C . 19160 1 477 . 1 1 71 71 GLU CA C 13 54.132 0.3 . 1 . . . . 67 E CA . 19160 1 478 . 1 1 71 71 GLU CB C 13 31.719 0.3 . 1 . . . . 67 E CB . 19160 1 479 . 1 1 71 71 GLU N N 15 120.417 0.2 . 1 . . . . 67 E N . 19160 1 480 . 1 1 72 72 GLU H H 1 9.086 0.02 . 1 . . . . 68 E H . 19160 1 481 . 1 1 72 72 GLU C C 13 175.56 0.3 . 1 . . . . 68 E C . 19160 1 482 . 1 1 72 72 GLU CA C 13 58.222 0.3 . 1 . . . . 68 E CA . 19160 1 483 . 1 1 72 72 GLU CB C 13 29.919 0.3 . 1 . . . . 68 E CB . 19160 1 484 . 1 1 72 72 GLU N N 15 127.269 0.2 . 1 . . . . 68 E N . 19160 1 485 . 1 1 73 73 CYS H H 1 9.115 0.02 . 1 . . . . 69 C H . 19160 1 486 . 1 1 73 73 CYS HA H 1 5.204 0.02 . 1 . . . . 69 C HA . 19160 1 487 . 1 1 73 73 CYS HB2 H 1 3.492 0.02 . 2 . . . . 69 C HB2 . 19160 1 488 . 1 1 73 73 CYS HB3 H 1 3.018 0.02 . 2 . . . . 69 C HB3 . 19160 1 489 . 1 1 73 73 CYS C C 13 171.666 0.3 . 1 . . . . 69 C C . 19160 1 490 . 1 1 73 73 CYS CA C 13 55.277 0.3 . 1 . . . . 69 C CA . 19160 1 491 . 1 1 73 73 CYS CB C 13 32.046 0.3 . 1 . . . . 69 C CB . 19160 1 492 . 1 1 73 73 CYS N N 15 123.096 0.2 . 1 . . . . 69 C N . 19160 1 493 . 1 1 74 74 GLU H H 1 8.481 0.02 . 1 . . . . 70 E H . 19160 1 494 . 1 1 74 74 GLU HA H 1 5.058 0.02 . 1 . . . . 70 E HA . 19160 1 495 . 1 1 74 74 GLU HB2 H 1 1.991 0.02 . 2 . . . . 70 E HB2 . 19160 1 496 . 1 1 74 74 GLU HB3 H 1 1.831 0.02 . 2 . . . . 70 E HB3 . 19160 1 497 . 1 1 74 74 GLU C C 13 175.202 0.3 . 1 . . . . 70 E C . 19160 1 498 . 1 1 74 74 GLU CA C 13 54.786 0.3 . 1 . . . . 70 E CA . 19160 1 499 . 1 1 74 74 GLU CB C 13 31.555 0.3 . 1 . . . . 70 E CB . 19160 1 500 . 1 1 74 74 GLU N N 15 121.188 0.2 . 1 . . . . 70 E N . 19160 1 501 . 1 1 75 75 LEU H H 1 9.053 0.02 . 1 . . . . 71 L H . 19160 1 502 . 1 1 75 75 LEU HA H 1 4.745 0.02 . 1 . . . . 71 L HA . 19160 1 503 . 1 1 75 75 LEU C C 13 174.769 0.3 . 1 . . . . 71 L C . 19160 1 504 . 1 1 75 75 LEU CA C 13 52.823 0.3 . 1 . . . . 71 L CA . 19160 1 505 . 1 1 75 75 LEU CB C 13 44.152 0.3 . 1 . . . . 71 L CB . 19160 1 506 . 1 1 75 75 LEU N N 15 127.79 0.2 . 1 . . . . 71 L N . 19160 1 507 . 1 1 76 76 GLU H H 1 8.941 0.02 . 1 . . . . 72 E H . 19160 1 508 . 1 1 76 76 GLU HA H 1 5.18 0.02 . 1 . . . . 72 E HA . 19160 1 509 . 1 1 76 76 GLU HB2 H 1 1.932 0.02 . 2 . . . . 72 E HB2 . 19160 1 510 . 1 1 76 76 GLU C C 13 176.874 0.3 . 1 . . . . 72 E C . 19160 1 511 . 1 1 76 76 GLU CA C 13 54.95 0.3 . 1 . . . . 72 E CA . 19160 1 512 . 1 1 76 76 GLU N N 15 124.735 0.2 . 1 . . . . 72 E N . 19160 1 513 . 1 1 77 77 THR H H 1 8.555 0.02 . 1 . . . . 73 T H . 19160 1 514 . 1 1 77 77 THR HA H 1 4.66 0.02 . 1 . . . . 73 T HA . 19160 1 515 . 1 1 77 77 THR HB H 1 4.337 0.02 . 1 . . . . 73 T HB . 19160 1 516 . 1 1 77 77 THR C C 13 177.066 0.3 . 1 . . . . 73 T C . 19160 1 517 . 1 1 77 77 THR CA C 13 59.53 0.3 . 1 . . . . 73 T CA . 19160 1 518 . 1 1 77 77 THR CB C 13 70.328 0.3 . 1 . . . . 73 T CB . 19160 1 519 . 1 1 77 77 THR N N 15 115.584 0.2 . 1 . . . . 73 T N . 19160 1 520 . 1 1 78 78 MET H H 1 9.566 0.02 . 1 . . . . 74 M H . 19160 1 521 . 1 1 78 78 MET HA H 1 4.238 0.02 . 1 . . . . 74 M HA . 19160 1 522 . 1 1 78 78 MET HB2 H 1 2.26 0.02 . 2 . . . . 74 M HB2 . 19160 1 523 . 1 1 78 78 MET HB3 H 1 2.039 0.02 . 2 . . . . 74 M HB3 . 19160 1 524 . 1 1 78 78 MET C C 13 176.97 0.3 . 1 . . . . 74 M C . 19160 1 525 . 1 1 78 78 MET CA C 13 58.058 0.3 . 1 . . . . 74 M CA . 19160 1 526 . 1 1 78 78 MET CB C 13 32.7 0.3 . 1 . . . . 74 M CB . 19160 1 527 . 1 1 78 78 MET N N 15 119.207 0.2 . 1 . . . . 74 M N . 19160 1 528 . 1 1 79 79 THR H H 1 8.006 0.02 . 1 . . . . 75 T H . 19160 1 529 . 1 1 79 79 THR HA H 1 4.558 0.02 . 1 . . . . 75 T HA . 19160 1 530 . 1 1 79 79 THR HB H 1 4.332 0.02 . 1 . . . . 75 T HB . 19160 1 531 . 1 1 79 79 THR C C 13 175.813 0.3 . 1 . . . . 75 T C . 19160 1 532 . 1 1 79 79 THR CA C 13 62.148 0.3 . 1 . . . . 75 T CA . 19160 1 533 . 1 1 79 79 THR CB C 13 69.183 0.3 . 1 . . . . 75 T CB . 19160 1 534 . 1 1 79 79 THR N N 15 108.464 0.2 . 1 . . . . 75 T N . 19160 1 535 . 1 1 80 80 GLY H H 1 7.795 0.02 . 1 . . . . 76 G H . 19160 1 536 . 1 1 80 80 GLY HA2 H 1 3.823 0.02 . 2 . . . . 76 G HA2 . 19160 1 537 . 1 1 80 80 GLY HA3 H 1 4.375 0.02 . 2 . . . . 76 G HA3 . 19160 1 538 . 1 1 80 80 GLY C C 13 174.079 0.3 . 1 . . . . 76 G C . 19160 1 539 . 1 1 80 80 GLY CA C 13 44.806 0.3 . 1 . . . . 76 G CA . 19160 1 540 . 1 1 80 80 GLY N N 15 111.354 0.2 . 1 . . . . 76 G N . 19160 1 541 . 1 1 81 81 GLU H H 1 7.288 0.02 . 1 . . . . 77 E H . 19160 1 542 . 1 1 81 81 GLU HA H 1 4.148 0.02 . 1 . . . . 77 E HA . 19160 1 543 . 1 1 81 81 GLU HB2 H 1 1.773 0.02 . 2 . . . . 77 E HB2 . 19160 1 544 . 1 1 81 81 GLU C C 13 174.756 0.3 . 1 . . . . 77 E C . 19160 1 545 . 1 1 81 81 GLU CA C 13 56.34 0.3 . 1 . . . . 77 E CA . 19160 1 546 . 1 1 81 81 GLU CB C 13 29.919 0.3 . 1 . . . . 77 E CB . 19160 1 547 . 1 1 81 81 GLU N N 15 122.69 0.2 . 1 . . . . 77 E N . 19160 1 548 . 1 1 82 82 LYS H H 1 8.378 0.02 . 1 . . . . 78 K H . 19160 1 549 . 1 1 82 82 LYS HA H 1 5.037 0.02 . 1 . . . . 78 K HA . 19160 1 550 . 1 1 82 82 LYS HB2 H 1 1.718 0.02 . 2 . . . . 78 K HB2 . 19160 1 551 . 1 1 82 82 LYS HB3 H 1 1.47 0.02 . 2 . . . . 78 K HB3 . 19160 1 552 . 1 1 82 82 LYS C C 13 176.383 0.3 . 1 . . . . 78 K C . 19160 1 553 . 1 1 82 82 LYS CA C 13 54.541 0.3 . 1 . . . . 78 K CA . 19160 1 554 . 1 1 82 82 LYS CB C 13 33.6 0.3 . 1 . . . . 78 K CB . 19160 1 555 . 1 1 82 82 LYS N N 15 122.903 0.2 . 1 . . . . 78 K N . 19160 1 556 . 1 1 83 83 VAL H H 1 8.884 0.02 . 1 . . . . 79 V H . 19160 1 557 . 1 1 83 83 VAL HA H 1 3.998 0.02 . 1 . . . . 79 V HA . 19160 1 558 . 1 1 83 83 VAL HB H 1 1.382 0.02 . 1 . . . . 79 V HB . 19160 1 559 . 1 1 83 83 VAL C C 13 174.001 0.3 . 1 . . . . 79 V C . 19160 1 560 . 1 1 83 83 VAL N N 15 123.966 0.2 . 1 . . . . 79 V N . 19160 1 561 . 1 1 84 84 LYS H H 1 8.155 0.02 . 1 . . . . 80 K H . 19160 1 562 . 1 1 84 84 LYS HA H 1 5.455 0.02 . 1 . . . . 80 K HA . 19160 1 563 . 1 1 84 84 LYS HB2 H 1 1.77 0.02 . 2 . . . . 80 K HB2 . 19160 1 564 . 1 1 84 84 LYS C C 13 176.075 0.3 . 1 . . . . 80 K C . 19160 1 565 . 1 1 84 84 LYS CA C 13 54.95 0.3 . 1 . . . . 80 K CA . 19160 1 566 . 1 1 84 84 LYS CB C 13 32.946 0.3 . 1 . . . . 80 K CB . 19160 1 567 . 1 1 84 84 LYS N N 15 127.831 0.2 . 1 . . . . 80 K N . 19160 1 568 . 1 1 85 85 THR H H 1 8.49 0.02 . 1 . . . . 81 T H . 19160 1 569 . 1 1 85 85 THR HA H 1 4.799 0.02 . 1 . . . . 81 T HA . 19160 1 570 . 1 1 85 85 THR HB H 1 4.134 0.02 . 1 . . . . 81 T HB . 19160 1 571 . 1 1 85 85 THR C C 13 170.763 0.3 . 1 . . . . 81 T C . 19160 1 572 . 1 1 85 85 THR CA C 13 59.04 0.3 . 1 . . . . 81 T CA . 19160 1 573 . 1 1 85 85 THR CB C 13 69.183 0.3 . 1 . . . . 81 T CB . 19160 1 574 . 1 1 85 85 THR N N 15 119.466 0.2 . 1 . . . . 81 T N . 19160 1 575 . 1 1 86 86 VAL H H 1 8.217 0.02 . 1 . . . . 82 V H . 19160 1 576 . 1 1 86 86 VAL HA H 1 4.251 0.02 . 1 . . . . 82 V HA . 19160 1 577 . 1 1 86 86 VAL HB H 1 1.889 0.02 . 1 . . . . 82 V HB . 19160 1 578 . 1 1 86 86 VAL C C 13 175.284 0.3 . 1 . . . . 82 V C . 19160 1 579 . 1 1 86 86 VAL CA C 13 61.494 0.3 . 1 . . . . 82 V CA . 19160 1 580 . 1 1 86 86 VAL CB C 13 34.909 0.3 . 1 . . . . 82 V CB . 19160 1 581 . 1 1 86 86 VAL N N 15 121.048 0.2 . 1 . . . . 82 V N . 19160 1 582 . 1 1 87 87 VAL H H 1 9.867 0.02 . 1 . . . . 83 V H . 19160 1 583 . 1 1 87 87 VAL HA H 1 4.158 0.02 . 1 . . . . 83 V HA . 19160 1 584 . 1 1 87 87 VAL HB H 1 1.329 0.02 . 1 . . . . 83 V HB . 19160 1 585 . 1 1 87 87 VAL C C 13 174.698 0.3 . 1 . . . . 83 V C . 19160 1 586 . 1 1 87 87 VAL CA C 13 61.085 0.3 . 1 . . . . 83 V CA . 19160 1 587 . 1 1 87 87 VAL CB C 13 31.882 0.3 . 1 . . . . 83 V CB . 19160 1 588 . 1 1 87 87 VAL N N 15 134.954 0.2 . 1 . . . . 83 V N . 19160 1 589 . 1 1 88 88 GLN H H 1 8.928 0.02 . 1 . . . . 84 Q H . 19160 1 590 . 1 1 88 88 GLN HA H 1 4.945 0.02 . 1 . . . . 84 Q HA . 19160 1 591 . 1 1 88 88 GLN HB2 H 1 2.125 0.02 . 2 . . . . 84 Q HB2 . 19160 1 592 . 1 1 88 88 GLN HB3 H 1 1.757 0.02 . 2 . . . . 84 Q HB3 . 19160 1 593 . 1 1 88 88 GLN C C 13 174.972 0.3 . 1 . . . . 84 Q C . 19160 1 594 . 1 1 88 88 GLN CA C 13 53.641 0.3 . 1 . . . . 84 Q CA . 19160 1 595 . 1 1 88 88 GLN CB C 13 30.737 0.3 . 1 . . . . 84 Q CB . 19160 1 596 . 1 1 88 88 GLN N N 15 125.928 0.2 . 1 . . . . 84 Q N . 19160 1 597 . 1 1 89 89 LEU H H 1 8.565 0.02 . 1 . . . . 85 L H . 19160 1 598 . 1 1 89 89 LEU HA H 1 5.353 0.02 . 1 . . . . 85 L HA . 19160 1 599 . 1 1 89 89 LEU HB2 H 1 1.977 0.02 . 2 . . . . 85 L HB2 . 19160 1 600 . 1 1 89 89 LEU HB3 H 1 1.434 0.02 . 2 . . . . 85 L HB3 . 19160 1 601 . 1 1 89 89 LEU C C 13 176.626 0.3 . 1 . . . . 85 L C . 19160 1 602 . 1 1 89 89 LEU CA C 13 53.886 0.3 . 1 . . . . 85 L CA . 19160 1 603 . 1 1 89 89 LEU CB C 13 44.479 0.3 . 1 . . . . 85 L CB . 19160 1 604 . 1 1 89 89 LEU N N 15 124.831 0.2 . 1 . . . . 85 L N . 19160 1 605 . 1 1 90 90 GLU H H 1 9.175 0.02 . 1 . . . . 86 E H . 19160 1 606 . 1 1 90 90 GLU HA H 1 4.62 0.02 . 1 . . . . 86 E HA . 19160 1 607 . 1 1 90 90 GLU HB2 H 1 1.792 0.02 . 2 . . . . 86 E HB2 . 19160 1 608 . 1 1 90 90 GLU HB3 H 1 1.952 0.02 . 2 . . . . 86 E HB3 . 19160 1 609 . 1 1 90 90 GLU C C 13 176.189 0.3 . 1 . . . . 86 E C . 19160 1 610 . 1 1 90 90 GLU CA C 13 55.277 0.3 . 1 . . . . 86 E CA . 19160 1 611 . 1 1 90 90 GLU CB C 13 31.555 0.3 . 1 . . . . 86 E CB . 19160 1 612 . 1 1 90 90 GLU N N 15 129.714 0.2 . 1 . . . . 86 E N . 19160 1 613 . 1 1 91 91 GLY H H 1 8.514 0.02 . 1 . . . . 87 G H . 19160 1 614 . 1 1 91 91 GLY HA2 H 1 3.785 0.02 . 2 . . . . 87 G HA2 . 19160 1 615 . 1 1 91 91 GLY HA3 H 1 4.149 0.02 . 2 . . . . 87 G HA3 . 19160 1 616 . 1 1 91 91 GLY C C 13 173.781 0.3 . 1 . . . . 87 G C . 19160 1 617 . 1 1 91 91 GLY CA C 13 45.788 0.3 . 1 . . . . 87 G CA . 19160 1 618 . 1 1 91 91 GLY N N 15 114.08 0.2 . 1 . . . . 87 G N . 19160 1 619 . 1 1 92 92 ASP H H 1 8.554 0.02 . 1 . . . . 88 D H . 19160 1 620 . 1 1 92 92 ASP HA H 1 4.816 0.02 . 1 . . . . 88 D HA . 19160 1 621 . 1 1 92 92 ASP HB2 H 1 2.799 0.02 . 2 . . . . 88 D HB2 . 19160 1 622 . 1 1 92 92 ASP C C 13 177.74 0.3 . 1 . . . . 88 D C . 19160 1 623 . 1 1 92 92 ASP CA C 13 54.704 0.3 . 1 . . . . 88 D CA . 19160 1 624 . 1 1 92 92 ASP CB C 13 41.78 0.3 . 1 . . . . 88 D CB . 19160 1 625 . 1 1 92 92 ASP N N 15 119.306 0.2 . 1 . . . . 88 D N . 19160 1 626 . 1 1 93 93 ASN H H 1 8.234 0.02 . 1 . . . . 89 N H . 19160 1 627 . 1 1 93 93 ASN HA H 1 4.904 0.02 . 1 . . . . 89 N HA . 19160 1 628 . 1 1 93 93 ASN HB2 H 1 3.447 0.02 . 2 . . . . 89 N HB2 . 19160 1 629 . 1 1 93 93 ASN HB3 H 1 2.71 0.02 . 2 . . . . 89 N HB3 . 19160 1 630 . 1 1 93 93 ASN C C 13 174.264 0.3 . 1 . . . . 89 N C . 19160 1 631 . 1 1 93 93 ASN CA C 13 53.15 0.3 . 1 . . . . 89 N CA . 19160 1 632 . 1 1 93 93 ASN CB C 13 39.653 0.3 . 1 . . . . 89 N CB . 19160 1 633 . 1 1 93 93 ASN N N 15 115.778 0.2 . 1 . . . . 89 N N . 19160 1 634 . 1 1 94 94 LYS H H 1 7.528 0.02 . 1 . . . . 90 K H . 19160 1 635 . 1 1 94 94 LYS HA H 1 5.806 0.02 . 1 . . . . 90 K HA . 19160 1 636 . 1 1 94 94 LYS HB2 H 1 1.949 0.02 . 2 . . . . 90 K HB2 . 19160 1 637 . 1 1 94 94 LYS HB3 H 1 1.724 0.02 . 2 . . . . 90 K HB3 . 19160 1 638 . 1 1 94 94 LYS C C 13 174.777 0.3 . 1 . . . . 90 K C . 19160 1 639 . 1 1 94 94 LYS CA C 13 55.031 0.3 . 1 . . . . 90 K CA . 19160 1 640 . 1 1 94 94 LYS CB C 13 35.89 0.3 . 1 . . . . 90 K CB . 19160 1 641 . 1 1 94 94 LYS N N 15 119.755 0.2 . 1 . . . . 90 K N . 19160 1 642 . 1 1 95 95 LEU H H 1 9.084 0.02 . 1 . . . . 91 L H . 19160 1 643 . 1 1 95 95 LEU HA H 1 5.272 0.02 . 1 . . . . 91 L HA . 19160 1 644 . 1 1 95 95 LEU HB2 H 1 1.434 0.02 . 2 . . . . 91 L HB2 . 19160 1 645 . 1 1 95 95 LEU HB3 H 1 0.755 0.02 . 2 . . . . 91 L HB3 . 19160 1 646 . 1 1 95 95 LEU C C 13 177.17 0.3 . 1 . . . . 91 L C . 19160 1 647 . 1 1 95 95 LEU CA C 13 52.741 0.3 . 1 . . . . 91 L CA . 19160 1 648 . 1 1 95 95 LEU CB C 13 43.907 0.3 . 1 . . . . 91 L CB . 19160 1 649 . 1 1 95 95 LEU N N 15 124.95 0.2 . 1 . . . . 91 L N . 19160 1 650 . 1 1 96 96 VAL H H 1 9.379 0.02 . 1 . . . . 92 V H . 19160 1 651 . 1 1 96 96 VAL HA H 1 5.071 0.02 . 1 . . . . 92 V HA . 19160 1 652 . 1 1 96 96 VAL HB H 1 1.894 0.02 . 1 . . . . 92 V HB . 19160 1 653 . 1 1 96 96 VAL C C 13 174.934 0.3 . 1 . . . . 92 V C . 19160 1 654 . 1 1 96 96 VAL CA C 13 60.676 0.3 . 1 . . . . 92 V CA . 19160 1 655 . 1 1 96 96 VAL CB C 13 35.318 0.3 . 1 . . . . 92 V CB . 19160 1 656 . 1 1 96 96 VAL N N 15 124.944 0.2 . 1 . . . . 92 V N . 19160 1 657 . 1 1 97 97 THR H H 1 8.932 0.02 . 1 . . . . 93 T H . 19160 1 658 . 1 1 97 97 THR HA H 1 4.677 0.02 . 1 . . . . 93 T HA . 19160 1 659 . 1 1 97 97 THR HB H 1 4.018 0.02 . 1 . . . . 93 T HB . 19160 1 660 . 1 1 97 97 THR C C 13 170.654 0.3 . 1 . . . . 93 T C . 19160 1 661 . 1 1 97 97 THR CA C 13 60.676 0.3 . 1 . . . . 93 T CA . 19160 1 662 . 1 1 97 97 THR CB C 13 69.101 0.3 . 1 . . . . 93 T CB . 19160 1 663 . 1 1 97 97 THR N N 15 121.267 0.2 . 1 . . . . 93 T N . 19160 1 664 . 1 1 98 98 ALA H H 1 8.449 0.02 . 1 . . . . 94 A H . 19160 1 665 . 1 1 98 98 ALA HA H 1 5.18 0.02 . 1 . . . . 94 A HA . 19160 1 666 . 1 1 98 98 ALA HB1 H 1 1.383 0.02 . 1 . . . . 94 A HB* . 19160 1 667 . 1 1 98 98 ALA HB2 H 1 1.383 0.02 . 1 . . . . 94 A HB* . 19160 1 668 . 1 1 98 98 ALA HB3 H 1 1.383 0.02 . 1 . . . . 94 A HB* . 19160 1 669 . 1 1 98 98 ALA C C 13 175.842 0.3 . 1 . . . . 94 A C . 19160 1 670 . 1 1 98 98 ALA CA C 13 51.023 0.3 . 1 . . . . 94 A CA . 19160 1 671 . 1 1 98 98 ALA CB C 13 22.23 0.3 . 1 . . . . 94 A CB . 19160 1 672 . 1 1 98 98 ALA N N 15 126.934 0.2 . 1 . . . . 94 A N . 19160 1 673 . 1 1 99 99 PHE H H 1 8.608 0.02 . 1 . . . . 95 F H . 19160 1 674 . 1 1 99 99 PHE HA H 1 4.683 0.02 . 1 . . . . 95 F HA . 19160 1 675 . 1 1 99 99 PHE HB2 H 1 2.913 0.02 . 2 . . . . 95 F HB2 . 19160 1 676 . 1 1 99 99 PHE HB3 H 1 2.676 0.02 . 2 . . . . 95 F HB3 . 19160 1 677 . 1 1 99 99 PHE C C 13 173.496 0.3 . 1 . . . . 95 F C . 19160 1 678 . 1 1 99 99 PHE CA C 13 57.567 0.3 . 1 . . . . 95 F CA . 19160 1 679 . 1 1 99 99 PHE CB C 13 41.453 0.3 . 1 . . . . 95 F CB . 19160 1 680 . 1 1 99 99 PHE N N 15 121.693 0.02 . 1 . . . . 95 F N . 19160 1 681 . 1 1 100 100 LYS H H 1 8.927 0.02 . 1 . . . . 96 K H . 19160 1 682 . 1 1 100 100 LYS N N 15 125.983 0.2 . 1 . . . . 96 K N . 19160 1 683 . 1 1 101 101 ASN HA H 1 4.661 0.02 . 1 . . . . 97 N HA . 19160 1 684 . 1 1 101 101 ASN HB2 H 1 2.925 0.02 . 2 . . . . 97 N HB2 . 19160 1 685 . 1 1 101 101 ASN C C 13 173.736 0.3 . 1 . . . . 97 N C . 19160 1 686 . 1 1 102 102 ILE H H 1 8.684 0.02 . 1 . . . . 98 I H . 19160 1 687 . 1 1 102 102 ILE HA H 1 4.778 0.02 . 1 . . . . 98 I HA . 19160 1 688 . 1 1 102 102 ILE HB H 1 2.272 0.02 . 1 . . . . 98 I HB . 19160 1 689 . 1 1 102 102 ILE C C 13 176.233 0.3 . 1 . . . . 98 I C . 19160 1 690 . 1 1 102 102 ILE CA C 13 60.839 0.3 . 1 . . . . 98 I CA . 19160 1 691 . 1 1 102 102 ILE CB C 13 40.144 0.3 . 1 . . . . 98 I CB . 19160 1 692 . 1 1 102 102 ILE N N 15 122.916 0.2 . 1 . . . . 98 I N . 19160 1 693 . 1 1 103 103 LYS H H 1 8.496 0.02 . 1 . . . . 99 K H . 19160 1 694 . 1 1 103 103 LYS HA H 1 4.801 0.02 . 1 . . . . 99 K HA . 19160 1 695 . 1 1 103 103 LYS HB2 H 1 1.929 0.02 . 1 . . . . 99 K HB2 . 19160 1 696 . 1 1 103 103 LYS HB3 H 1 1.802 0.02 . 1 . . . . 99 K HB3 . 19160 1 697 . 1 1 103 103 LYS C C 13 175.595 0.3 . 1 . . . . 99 K C . 19160 1 698 . 1 1 103 103 LYS CA C 13 55.195 0.3 . 1 . . . . 99 K CA . 19160 1 699 . 1 1 103 103 LYS CB C 13 34.336 0.3 . 1 . . . . 99 K CB . 19160 1 700 . 1 1 103 103 LYS N N 15 128.495 0.2 . 1 . . . . 99 K N . 19160 1 701 . 1 1 104 104 SER H H 1 8.718 0.02 . 1 . . . . 100 S H . 19160 1 702 . 1 1 104 104 SER HA H 1 5.371 0.02 . 1 . . . . 100 S HA . 19160 1 703 . 1 1 104 104 SER HB2 H 1 3.535 0.02 . 1 . . . . 100 S HB2 . 19160 1 704 . 1 1 104 104 SER HB3 H 1 3.297 0.02 . 1 . . . . 100 S HB3 . 19160 1 705 . 1 1 104 104 SER C C 13 172.977 0.3 . 1 . . . . 100 S C . 19160 1 706 . 1 1 104 104 SER CA C 13 56.34 0.3 . 1 . . . . 100 S CA . 19160 1 707 . 1 1 104 104 SER CB C 13 64.52 0.3 . 1 . . . . 100 S CB . 19160 1 708 . 1 1 104 104 SER N N 15 119.792 0.2 . 1 . . . . 100 S N . 19160 1 709 . 1 1 105 105 VAL H H 1 8.942 0.02 . 1 . . . . 101 V H . 19160 1 710 . 1 1 105 105 VAL HA H 1 4.846 0.02 . 1 . . . . 101 V HA . 19160 1 711 . 1 1 105 105 VAL HB H 1 2.022 0.02 . 1 . . . . 101 V HB . 19160 1 712 . 1 1 105 105 VAL C C 13 175.374 0.3 . 1 . . . . 101 V C . 19160 1 713 . 1 1 105 105 VAL CA C 13 61.494 0.3 . 1 . . . . 101 V CA . 19160 1 714 . 1 1 105 105 VAL CB C 13 35.072 0.3 . 1 . . . . 101 V CB . 19160 1 715 . 1 1 105 105 VAL N N 15 129.878 0.2 . 1 . . . . 101 V N . 19160 1 716 . 1 1 106 106 THR H H 1 9.398 0.02 . 1 . . . . 102 T H . 19160 1 717 . 1 1 106 106 THR C C 13 172.783 0.3 . 1 . . . . 102 T C . 19160 1 718 . 1 1 106 106 THR CA C 13 61.984 0.3 . 1 . . . . 102 T CA . 19160 1 719 . 1 1 106 106 THR CB C 13 69.837 0.3 . 1 . . . . 102 T CB . 19160 1 720 . 1 1 106 106 THR N N 15 129.527 0.2 . 1 . . . . 102 T N . 19160 1 721 . 1 1 107 107 GLU H H 1 9.078 0.02 . 1 . . . . 103 E H . 19160 1 722 . 1 1 107 107 GLU HA H 1 5.475 0.02 . 1 . . . . 103 E HA . 19160 1 723 . 1 1 107 107 GLU HB2 H 1 1.753 0.02 . 1 . . . . 103 E HB2 . 19160 1 724 . 1 1 107 107 GLU HB3 H 1 2.004 0.02 . 1 . . . . 103 E HB3 . 19160 1 725 . 1 1 107 107 GLU C C 13 174.128 0.3 . 1 . . . . 103 E C . 19160 1 726 . 1 1 107 107 GLU CA C 13 54.132 0.3 . 1 . . . . 103 E CA . 19160 1 727 . 1 1 107 107 GLU CB C 13 34.091 0.3 . 1 . . . . 103 E CB . 19160 1 728 . 1 1 107 107 GLU N N 15 128.339 0.2 . 1 . . . . 103 E N . 19160 1 729 . 1 1 108 108 LEU H H 1 8.545 0.02 . 1 . . . . 104 L H . 19160 1 730 . 1 1 108 108 LEU HA H 1 4.848 0.02 . 1 . . . . 104 L HA . 19160 1 731 . 1 1 108 108 LEU HB2 H 1 1.169 0.02 . 1 . . . . 104 L HB2 . 19160 1 732 . 1 1 108 108 LEU HB3 H 1 0.632 0.02 . 1 . . . . 104 L HB3 . 19160 1 733 . 1 1 108 108 LEU C C 13 175.206 0.3 . 1 . . . . 104 L C . 19160 1 734 . 1 1 108 108 LEU CA C 13 53.559 0.3 . 1 . . . . 104 L CA . 19160 1 735 . 1 1 108 108 LEU CB C 13 44.479 0.3 . 1 . . . . 104 L CB . 19160 1 736 . 1 1 108 108 LEU N N 15 129.777 0.2 . 1 . . . . 104 L N . 19160 1 737 . 1 1 109 109 ASN H H 1 8.989 0.02 . 1 . . . . 105 N H . 19160 1 738 . 1 1 109 109 ASN HA H 1 4.894 0.02 . 1 . . . . 105 N HA . 19160 1 739 . 1 1 109 109 ASN HB2 H 1 2.75 0.02 . 1 . . . . 105 N HB2 . 19160 1 740 . 1 1 109 109 ASN HB3 H 1 2.601 0.02 . 1 . . . . 105 N HB3 . 19160 1 741 . 1 1 109 109 ASN C C 13 175.177 0.3 . 1 . . . . 105 N C . 19160 1 742 . 1 1 109 109 ASN CA C 13 52.577 0.3 . 1 . . . . 105 N CA . 19160 1 743 . 1 1 109 109 ASN CB C 13 40.226 0.3 . 1 . . . . 105 N CB . 19160 1 744 . 1 1 109 109 ASN N N 15 127.615 0.2 . 1 . . . . 105 N N . 19160 1 745 . 1 1 110 110 GLY H H 1 8.986 0.02 . 1 . . . . 106 G H . 19160 1 746 . 1 1 110 110 GLY HA2 H 1 3.597 0.02 . 1 . . . . 106 G HA2 . 19160 1 747 . 1 1 110 110 GLY HA3 H 1 4.025 0.02 . 1 . . . . 106 G HA3 . 19160 1 748 . 1 1 110 110 GLY C C 13 173.215 0.3 . 1 . . . . 106 G C . 19160 1 749 . 1 1 110 110 GLY CA C 13 47.751 0.3 . 1 . . . . 106 G CA . 19160 1 750 . 1 1 110 110 GLY N N 15 116.701 0.2 . 1 . . . . 106 G N . 19160 1 751 . 1 1 111 111 ASP H H 1 8.963 0.02 . 1 . . . . 107 D H . 19160 1 752 . 1 1 111 111 ASP HA H 1 4.822 0.02 . 1 . . . . 107 D HA . 19160 1 753 . 1 1 111 111 ASP HB2 H 1 3.022 0.02 . 1 . . . . 107 D HB2 . 19160 1 754 . 1 1 111 111 ASP HB3 H 1 2.733 0.02 . 1 . . . . 107 D HB3 . 19160 1 755 . 1 1 111 111 ASP C C 13 174.152 0.3 . 1 . . . . 107 D C . 19160 1 756 . 1 1 111 111 ASP CA C 13 53.804 0.3 . 1 . . . . 107 D CA . 19160 1 757 . 1 1 111 111 ASP CB C 13 41.943 0.3 . 1 . . . . 107 D CB . 19160 1 758 . 1 1 111 111 ASP N N 15 128.368 0.2 . 1 . . . . 107 D N . 19160 1 759 . 1 1 112 112 ILE H H 1 7.994 0.02 . 1 . . . . 108 I H . 19160 1 760 . 1 1 112 112 ILE HA H 1 5.09 0.02 . 1 . . . . 108 I HA . 19160 1 761 . 1 1 112 112 ILE HB H 1 2.131 0.02 . 1 . . . . 108 I HB . 19160 1 762 . 1 1 112 112 ILE C C 13 176.181 0.3 . 1 . . . . 108 I C . 19160 1 763 . 1 1 112 112 ILE CA C 13 58.794 0.3 . 1 . . . . 108 I CA . 19160 1 764 . 1 1 112 112 ILE CB C 13 39.244 0.3 . 1 . . . . 108 I CB . 19160 1 765 . 1 1 112 112 ILE N N 15 121.174 0.2 . 1 . . . . 108 I N . 19160 1 766 . 1 1 113 113 ILE H H 1 8.841 0.02 . 1 . . . . 109 I H . 19160 1 767 . 1 1 113 113 ILE HA H 1 5.114 0.02 . 1 . . . . 109 I HA . 19160 1 768 . 1 1 113 113 ILE HB H 1 1.229 0.02 . 1 . . . . 109 I HB . 19160 1 769 . 1 1 113 113 ILE C C 13 175.094 0.3 . 1 . . . . 109 I C . 19160 1 770 . 1 1 113 113 ILE CA C 13 58.794 0.3 . 1 . . . . 109 I CA . 19160 1 771 . 1 1 113 113 ILE CB C 13 40.553 0.3 . 1 . . . . 109 I CB . 19160 1 772 . 1 1 113 113 ILE N N 15 127.802 0.2 . 1 . . . . 109 I N . 19160 1 773 . 1 1 114 114 THR H H 1 8.957 0.02 . 1 . . . . 110 T H . 19160 1 774 . 1 1 114 114 THR HA H 1 4.997 0.02 . 1 . . . . 110 T HA . 19160 1 775 . 1 1 114 114 THR HB H 1 4.038 0.02 . 1 . . . . 110 T HB . 19160 1 776 . 1 1 114 114 THR C C 13 174.084 0.3 . 1 . . . . 110 T C . 19160 1 777 . 1 1 114 114 THR CA C 13 61.085 0.3 . 1 . . . . 110 T CA . 19160 1 778 . 1 1 114 114 THR CB C 13 69.674 0.3 . 1 . . . . 110 T CB . 19160 1 779 . 1 1 114 114 THR N N 15 124.95 0.2 . 1 . . . . 110 T N . 19160 1 780 . 1 1 115 115 ASN H H 1 9.244 0.02 . 1 . . . . 111 N H . 19160 1 781 . 1 1 115 115 ASN HA H 1 5.568 0.02 . 1 . . . . 111 N HA . 19160 1 782 . 1 1 115 115 ASN HB2 H 1 2.553 0.02 . 1 . . . . 111 N HB2 . 19160 1 783 . 1 1 115 115 ASN HB3 H 1 2.426 0.02 . 1 . . . . 111 N HB3 . 19160 1 784 . 1 1 115 115 ASN C C 13 173.912 0.3 . 1 . . . . 111 N C . 19160 1 785 . 1 1 115 115 ASN CA C 13 51.678 0.3 . 1 . . . . 111 N CA . 19160 1 786 . 1 1 115 115 ASN CB C 13 41.616 0.3 . 1 . . . . 111 N CB . 19160 1 787 . 1 1 115 115 ASN N N 15 128.635 0.2 . 1 . . . . 111 N N . 19160 1 788 . 1 1 116 116 THR H H 1 9.374 0.02 . 1 . . . . 112 T H . 19160 1 789 . 1 1 116 116 THR HA H 1 4.837 0.02 . 1 . . . . 112 T HA . 19160 1 790 . 1 1 116 116 THR HB H 1 3.914 0.02 . 1 . . . . 112 T HB . 19160 1 791 . 1 1 116 116 THR C C 13 173.969 0.3 . 1 . . . . 112 T C . 19160 1 792 . 1 1 116 116 THR CA C 13 62.148 0.3 . 1 . . . . 112 T CA . 19160 1 793 . 1 1 116 116 THR CB C 13 69.346 0.3 . 1 . . . . 112 T CB . 19160 1 794 . 1 1 116 116 THR N N 15 124.239 0.2 . 1 . . . . 112 T N . 19160 1 795 . 1 1 117 117 MET H H 1 9.574 0.02 . 1 . . . . 113 M H . 19160 1 796 . 1 1 117 117 MET HA H 1 5.551 0.02 . 1 . . . . 113 M HA . 19160 1 797 . 1 1 117 117 MET HB2 H 1 1.836 0.02 . 1 . . . . 113 M HB2 . 19160 1 798 . 1 1 117 117 MET HB3 H 1 1.672 0.02 . 1 . . . . 113 M HB3 . 19160 1 799 . 1 1 117 117 MET C C 13 173.86 0.3 . 1 . . . . 113 M C . 19160 1 800 . 1 1 117 117 MET CA C 13 54.05 0.3 . 1 . . . . 113 M CA . 19160 1 801 . 1 1 117 117 MET CB C 13 36.381 0.3 . 1 . . . . 113 M CB . 19160 1 802 . 1 1 117 117 MET N N 15 129.737 0.2 . 1 . . . . 113 M N . 19160 1 803 . 1 1 118 118 THR H H 1 9.013 0.02 . 1 . . . . 114 T H . 19160 1 804 . 1 1 118 118 THR HA H 1 5.441 0.02 . 1 . . . . 114 T HA . 19160 1 805 . 1 1 118 118 THR HB H 1 4.041 0.02 . 1 . . . . 114 T HB . 19160 1 806 . 1 1 118 118 THR C C 13 173.6 0.3 . 1 . . . . 114 T C . 19160 1 807 . 1 1 118 118 THR CA C 13 60.676 0.3 . 1 . . . . 114 T CA . 19160 1 808 . 1 1 118 118 THR CB C 13 70.737 0.3 . 1 . . . . 114 T CB . 19160 1 809 . 1 1 118 118 THR N N 15 118.755 0.2 . 1 . . . . 114 T N . 19160 1 810 . 1 1 119 119 LEU H H 1 8.787 0.02 . 1 . . . . 115 L H . 19160 1 811 . 1 1 119 119 LEU HA H 1 4.807 0.02 . 1 . . . . 115 L HA . 19160 1 812 . 1 1 119 119 LEU HB2 H 1 1.783 0.02 . 1 . . . . 115 L HB2 . 19160 1 813 . 1 1 119 119 LEU HB3 H 1 1.462 0.02 . 1 . . . . 115 L HB3 . 19160 1 814 . 1 1 119 119 LEU C C 13 176.38 0.3 . 1 . . . . 115 L C . 19160 1 815 . 1 1 119 119 LEU CA C 13 54.459 0.3 . 1 . . . . 115 L CA . 19160 1 816 . 1 1 119 119 LEU CB C 13 44.479 0.3 . 1 . . . . 115 L CB . 19160 1 817 . 1 1 119 119 LEU N N 15 129.9 0.2 . 1 . . . . 115 L N . 19160 1 818 . 1 1 120 120 GLY H H 1 9.354 0.02 . 1 . . . . 116 G H . 19160 1 819 . 1 1 120 120 GLY HA2 H 1 3.661 0.02 . 1 . . . . 116 G HA2 . 19160 1 820 . 1 1 120 120 GLY HA3 H 1 3.969 0.02 . 1 . . . . 116 G HA3 . 19160 1 821 . 1 1 120 120 GLY C C 13 174.539 0.3 . 1 . . . . 116 G C . 19160 1 822 . 1 1 120 120 GLY CA C 13 47.443 0.3 . 1 . . . . 116 G CA . 19160 1 823 . 1 1 120 120 GLY N N 15 119.087 0.2 . 1 . . . . 116 G N . 19160 1 824 . 1 1 121 121 ASP H H 1 8.739 0.02 . 1 . . . . 117 D H . 19160 1 825 . 1 1 121 121 ASP HA H 1 4.619 0.02 . 1 . . . . 117 D HA . 19160 1 826 . 1 1 121 121 ASP HB2 H 1 2.738 0.02 . 1 . . . . 117 D HB2 . 19160 1 827 . 1 1 121 121 ASP C C 13 175.818 0.3 . 1 . . . . 117 D C . 19160 1 828 . 1 1 121 121 ASP CA C 13 54.132 0.3 . 1 . . . . 117 D CA . 19160 1 829 . 1 1 121 121 ASP CB C 13 40.553 0.3 . 1 . . . . 117 D CB . 19160 1 830 . 1 1 121 121 ASP N N 15 127.522 0.2 . 1 . . . . 117 D N . 19160 1 831 . 1 1 122 122 ILE H H 1 8.42 0.02 . 1 . . . . 118 I H . 19160 1 832 . 1 1 122 122 ILE HA H 1 4.013 0.02 . 1 . . . . 118 I HA . 19160 1 833 . 1 1 122 122 ILE HB H 1 2.34 0.02 . 1 . . . . 118 I HB . 19160 1 834 . 1 1 122 122 ILE C C 13 174.398 0.3 . 1 . . . . 118 I C . 19160 1 835 . 1 1 122 122 ILE CA C 13 61.739 0.3 . 1 . . . . 118 I CA . 19160 1 836 . 1 1 122 122 ILE CB C 13 38.508 0.3 . 1 . . . . 118 I CB . 19160 1 837 . 1 1 122 122 ILE N N 15 123.814 0.2 . 1 . . . . 118 I N . 19160 1 838 . 1 1 123 123 VAL H H 1 8.449 0.02 . 1 . . . . 119 V H . 19160 1 839 . 1 1 123 123 VAL HA H 1 4.569 0.02 . 1 . . . . 119 V HA . 19160 1 840 . 1 1 123 123 VAL HB H 1 2.028 0.02 . 1 . . . . 119 V HB . 19160 1 841 . 1 1 123 123 VAL C C 13 175.316 0.3 . 1 . . . . 119 V C . 19160 1 842 . 1 1 123 123 VAL CA C 13 61.903 0.3 . 1 . . . . 119 V CA . 19160 1 843 . 1 1 123 123 VAL CB C 13 31.8 0.3 . 1 . . . . 119 V CB . 19160 1 844 . 1 1 123 123 VAL N N 15 128.935 0.2 . 1 . . . . 119 V N . 19160 1 845 . 1 1 124 124 PHE H H 1 9.418 0.02 . 1 . . . . 120 F H . 19160 1 846 . 1 1 124 124 PHE HA H 1 5.562 0.02 . 1 . . . . 120 F HA . 19160 1 847 . 1 1 124 124 PHE HB2 H 1 2.928 0.02 . 1 . . . . 120 F HB2 . 19160 1 848 . 1 1 124 124 PHE HB3 H 1 2.544 0.02 . 1 . . . . 120 F HB3 . 19160 1 849 . 1 1 124 124 PHE C C 13 173.726 0.3 . 1 . . . . 120 F C . 19160 1 850 . 1 1 124 124 PHE CA C 13 53.886 0.3 . 1 . . . . 120 F CA . 19160 1 851 . 1 1 124 124 PHE CB C 13 40.88 0.3 . 1 . . . . 120 F CB . 19160 1 852 . 1 1 124 124 PHE N N 15 132.911 0.2 . 1 . . . . 120 F N . 19160 1 853 . 1 1 125 125 LYS H H 1 8.094 0.02 . 1 . . . . 121 K H . 19160 1 854 . 1 1 125 125 LYS HA H 1 5.236 0.02 . 1 . . . . 121 K HA . 19160 1 855 . 1 1 125 125 LYS HB2 H 1 1.511 0.02 . 1 . . . . 121 K HB2 . 19160 1 856 . 1 1 125 125 LYS C C 13 174.638 0.3 . 1 . . . . 121 K C . 19160 1 857 . 1 1 125 125 LYS CA C 13 54.295 0.3 . 1 . . . . 121 K CA . 19160 1 858 . 1 1 125 125 LYS CB C 13 36.954 0.3 . 1 . . . . 121 K CB . 19160 1 859 . 1 1 125 125 LYS N N 15 129.11 0.2 . 1 . . . . 121 K N . 19160 1 860 . 1 1 126 126 ARG H H 1 8.712 0.02 . 1 . . . . 122 R H . 19160 1 861 . 1 1 126 126 ARG HA H 1 4.851 0.02 . 1 . . . . 122 R HA . 19160 1 862 . 1 1 126 126 ARG HB2 H 1 1.723 0.02 . 1 . . . . 122 R HB2 . 19160 1 863 . 1 1 126 126 ARG HB3 H 1 1.563 0.02 . 1 . . . . 122 R HB3 . 19160 1 864 . 1 1 126 126 ARG C C 13 175.059 0.3 . 1 . . . . 122 R C . 19160 1 865 . 1 1 126 126 ARG CA C 13 55.031 0.3 . 1 . . . . 122 R CA . 19160 1 866 . 1 1 126 126 ARG CB C 13 34.5 0.3 . 1 . . . . 122 R CB . 19160 1 867 . 1 1 126 126 ARG N N 15 123.149 0.2 . 1 . . . . 122 R N . 19160 1 868 . 1 1 127 127 ILE H H 1 8.804 0.02 . 1 . . . . 123 I H . 19160 1 869 . 1 1 127 127 ILE HA H 1 4.854 0.02 . 1 . . . . 123 I HA . 19160 1 870 . 1 1 127 127 ILE HB H 1 1.9 0.02 . 1 . . . . 123 I HB . 19160 1 871 . 1 1 127 127 ILE C C 13 175.538 0.3 . 1 . . . . 123 I C . 19160 1 872 . 1 1 127 127 ILE CA C 13 60.921 0.3 . 1 . . . . 123 I CA . 19160 1 873 . 1 1 127 127 ILE CB C 13 39.653 0.3 . 1 . . . . 123 I CB . 19160 1 874 . 1 1 127 127 ILE N N 15 127.154 0.2 . 1 . . . . 123 I N . 19160 1 875 . 1 1 128 128 SER H H 1 9.365 0.02 . 1 . . . . 124 S H . 19160 1 876 . 1 1 128 128 SER HA H 1 5.461 0.02 . 1 . . . . 124 S HA . 19160 1 877 . 1 1 128 128 SER HB2 H 1 3.553 0.02 . 1 . . . . 124 S HB2 . 19160 1 878 . 1 1 128 128 SER C C 13 170.842 0.3 . 1 . . . . 124 S C . 19160 1 879 . 1 1 128 128 SER CA C 13 57.404 0.3 . 1 . . . . 124 S CA . 19160 1 880 . 1 1 128 128 SER CB C 13 65.338 0.3 . 1 . . . . 124 S CB . 19160 1 881 . 1 1 128 128 SER N N 15 123.98 0.2 . 1 . . . . 124 S N . 19160 1 882 . 1 1 129 129 LYS H H 1 8.711 0.02 . 1 . . . . 125 K H . 19160 1 883 . 1 1 129 129 LYS HA H 1 5.558 0.02 . 1 . . . . 125 K HA . 19160 1 884 . 1 1 129 129 LYS HB2 H 1 1.878 0.02 . 1 . . . . 125 K HB2 . 19160 1 885 . 1 1 129 129 LYS HB3 H 1 1.597 0.02 . 1 . . . . 125 K HB3 . 19160 1 886 . 1 1 129 129 LYS C C 13 175.422 0.3 . 1 . . . . 125 K C . 19160 1 887 . 1 1 129 129 LYS CA C 13 54.459 0.3 . 1 . . . . 125 K CA . 19160 1 888 . 1 1 129 129 LYS CB C 13 36.954 0.3 . 1 . . . . 125 K CB . 19160 1 889 . 1 1 129 129 LYS N N 15 124.106 0.2 . 1 . . . . 125 K N . 19160 1 890 . 1 1 130 130 ARG H H 1 9.325 0.02 . 1 . . . . 126 R H . 19160 1 891 . 1 1 130 130 ARG HA H 1 4.103 0.02 . 1 . . . . 126 R HA . 19160 1 892 . 1 1 130 130 ARG HB2 H 1 1.714 0.02 . 1 . . . . 126 R HB2 . 19160 1 893 . 1 1 130 130 ARG HB3 H 1 1.563 0.02 . 1 . . . . 126 R HB3 . 19160 1 894 . 1 1 130 130 ARG C C 13 175.675 0.3 . 1 . . . . 126 R C . 19160 1 895 . 1 1 130 130 ARG CA C 13 56.913 0.3 . 1 . . . . 126 R CA . 19160 1 896 . 1 1 130 130 ARG CB C 13 31.391 0.3 . 1 . . . . 126 R CB . 19160 1 897 . 1 1 130 130 ARG N N 15 130.576 0.2 . 1 . . . . 126 R N . 19160 1 898 . 1 1 131 131 ILE H H 1 8.734 0.02 . 1 . . . . 127 I H . 19160 1 899 . 1 1 131 131 ILE HA H 1 4.19 0.02 . 1 . . . . 127 I HA . 19160 1 900 . 1 1 131 131 ILE HB H 1 1.662 0.02 . 1 . . . . 127 I HB . 19160 1 901 . 1 1 131 131 ILE C C 13 175.468 0.3 . 1 . . . . 127 I C . 19160 1 902 . 1 1 131 131 ILE CA C 13 60.676 0.3 . 1 . . . . 127 I CA . 19160 1 903 . 1 1 131 131 ILE CB C 13 39.244 0.3 . 1 . . . . 127 I CB . 19160 1 904 . 1 1 131 131 ILE N N 15 127.349 0.2 . 1 . . . . 127 I N . 19160 1 905 . 1 1 132 132 LEU H H 1 8.374 0.02 . 1 . . . . 128 L H . 19160 1 906 . 1 1 132 132 LEU HA H 1 4.431 0.02 . 1 . . . . 128 L HA . 19160 1 907 . 1 1 132 132 LEU HB2 H 1 1.588 0.02 . 1 . . . . 128 L HB2 . 19160 1 908 . 1 1 132 132 LEU C C 13 176.575 0.3 . 1 . . . . 128 L C . 19160 1 909 . 1 1 132 132 LEU CA C 13 54.786 0.3 . 1 . . . . 128 L CA . 19160 1 910 . 1 1 132 132 LEU CB C 13 42.434 0.3 . 1 . . . . 128 L CB . 19160 1 911 . 1 1 132 132 LEU N N 15 128.242 0.2 . 1 . . . . 128 L N . 19160 1 912 . 1 1 133 133 VAL H H 1 8.126 0.02 . 1 . . . . 129 V H . 19160 1 913 . 1 1 133 133 VAL CA C 13 59.53 0.3 . 1 . . . . 129 V CA . 19160 1 914 . 1 1 133 133 VAL CB C 13 32.782 0.3 . 1 . . . . 129 V CB . 19160 1 915 . 1 1 133 133 VAL N N 15 124.179 0.2 . 1 . . . . 129 V N . 19160 1 916 . 1 1 134 134 PRO HA H 1 4.696 0.02 . 1 . . . . 130 P HA . 19160 1 917 . 1 1 134 134 PRO HB2 H 1 2.366 0.02 . 1 . . . . 130 P HB2 . 19160 1 918 . 1 1 134 134 PRO HB3 H 1 2.168 0.02 . 1 . . . . 130 P HB3 . 19160 1 919 . 1 1 135 135 ARG H H 1 8.045 0.02 . 1 . . . . 131 R H . 19160 1 920 . 1 1 135 135 ARG N N 15 126.677 0.2 . 1 . . . . 131 R N . 19160 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 19160 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 6 'standard Heteronuclear 15N NOE' . . . 19160 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 5 5 MET N N 15 . 1 1 5 5 MET H H 1 0.24566 0.00598 . . . 1 MET N . 1 MET H 19160 1 2 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 0.51071 0.00002 . . . 2 SER N . 2 SER H 19160 1 3 . 1 1 7 7 PHE N N 15 . 1 1 7 7 PHE H H 1 0.76317 0.00037 . . . 3 PHE N . 3 PHE H 19160 1 4 . 1 1 8 8 SER N N 15 . 1 1 8 8 SER H H 1 0.79036 0.00376 . . . 4 SER N . 4 SER H 19160 1 5 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 0.81085 0.0059 . . . 5 GLY N . 5 GLY H 19160 1 6 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.82844 0.02818 . . . 6 LYS N . 6 LYS H 19160 1 7 . 1 1 11 11 TYR N N 15 . 1 1 11 11 TYR H H 1 0.7796 0.01333 . . . 7 TYR N . 7 TYR H 19160 1 8 . 1 1 12 12 GLN N N 15 . 1 1 12 12 GLN H H 1 0.82144 0.00326 . . . 8 GLN N . 8 GLN H 19160 1 9 . 1 1 13 13 LEU N N 15 . 1 1 13 13 LEU H H 1 0.75452 0.01531 . . . 9 LEU N . 9 LEU H 19160 1 10 . 1 1 14 14 GLN N N 15 . 1 1 14 14 GLN H H 1 0.81392 0.00264 . . . 10 GLN N . 10 GLN H 19160 1 11 . 1 1 15 15 SER N N 15 . 1 1 15 15 SER H H 1 0.77862 0.01675 . . . 11 SER N . 11 SER H 19160 1 12 . 1 1 16 16 GLN N N 15 . 1 1 16 16 GLN H H 1 0.78874 0.0032 . . . 12 GLN N . 12 GLN H 19160 1 13 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 0.7377 0.0118 . . . 13 GLU N . 13 GLU H 19160 1 14 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.79888 0.04924 . . . 14 ASN N . 14 ASN H 19160 1 15 . 1 1 19 19 PHE N N 15 . 1 1 19 19 PHE H H 1 0.83109 0.01879 . . . 15 PHE N . 15 PHE H 19160 1 16 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.78967 0.00969 . . . 16 GLU N . 16 GLU H 19160 1 17 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.79266 0.01866 . . . 17 ALA N . 17 ALA H 19160 1 18 . 1 1 22 22 PHE N N 15 . 1 1 22 22 PHE H H 1 0.85151 0.00401 . . . 18 PHE N . 18 PHE H 19160 1 19 . 1 1 23 23 MET N N 15 . 1 1 23 23 MET H H 1 0.78741 0.00795 . . . 19 MET N . 19 MET H 19160 1 20 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.80457 0.02022 . . . 20 LYS N . 20 LYS H 19160 1 21 . 1 1 25 25 ALA N N 15 . 1 1 25 25 ALA H H 1 0.79221 0.00184 . . . 21 ALA N . 21 ALA H 19160 1 22 . 1 1 26 26 ILE N N 15 . 1 1 26 26 ILE H H 1 0.77809 0.02147 . . . 22 ILE N . 22 ILE H 19160 1 23 . 1 1 27 27 GLY N N 15 . 1 1 27 27 GLY H H 1 0.78347 0.00746 . . . 23 GLY N . 23 GLY H 19160 1 24 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.81064 0.00878 . . . 24 LEU N . 24 LEU H 19160 1 25 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.75785 0.00662 . . . 26 GLU N . 26 GLU H 19160 1 26 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.77587 0.00797 . . . 27 GLU N . 27 GLU H 19160 1 27 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.74615 0.00262 . . . 28 LEU N . 28 LEU H 19160 1 28 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.76862 0.01462 . . . 29 ILE N . 29 ILE H 19160 1 29 . 1 1 34 34 GLN N N 15 . 1 1 34 34 GLN H H 1 0.80281 0.01717 . . . 30 GLN N . 30 GLN H 19160 1 30 . 1 1 35 35 LYS N N 15 . 1 1 35 35 LYS H H 1 0.74948 0.00427 . . . 31 LYS N . 31 LYS H 19160 1 31 . 1 1 36 36 GLY N N 15 . 1 1 36 36 GLY H H 1 0.77593 0.00066 . . . 32 GLY N . 32 GLY H 19160 1 32 . 1 1 37 37 LYS N N 15 . 1 1 37 37 LYS H H 1 0.76589 0.0135 . . . 33 LYS N . 33 LYS H 19160 1 33 . 1 1 38 38 ASP N N 15 . 1 1 38 38 ASP H H 1 0.60642 0.00265 . . . 34 ASP N . 34 ASP H 19160 1 34 . 1 1 39 39 ILE N N 15 . 1 1 39 39 ILE H H 1 0.67116 0.00047 . . . 35 ILE N . 35 ILE H 19160 1 35 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 0.49541 0.02212 . . . 37 GLY N . 37 GLY H 19160 1 36 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.68863 0.01249 . . . 38 VAL N . 38 VAL H 19160 1 37 . 1 1 43 43 SER N N 15 . 1 1 43 43 SER H H 1 0.74844 0.02307 . . . 39 SER N . 39 SER H 19160 1 38 . 1 1 44 44 GLU N N 15 . 1 1 44 44 GLU H H 1 0.80143 0.01405 . . . 40 GLU N . 40 GLU H 19160 1 39 . 1 1 45 45 ILE N N 15 . 1 1 45 45 ILE H H 1 0.8146 0.02698 . . . 41 ILE N . 41 ILE H 19160 1 40 . 1 1 46 46 VAL N N 15 . 1 1 46 46 VAL H H 1 0.76202 0.01103 . . . 42 VAL N . 42 VAL H 19160 1 41 . 1 1 47 47 GLN N N 15 . 1 1 47 47 GLN H H 1 0.79124 0.02818 . . . 43 GLN N . 43 GLN H 19160 1 42 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.77602 0.00191 . . . 44 ASN N . 44 ASN H 19160 1 43 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.81603 0.01691 . . . 45 GLY N . 45 GLY H 19160 1 44 . 1 1 51 51 HIS N N 15 . 1 1 51 51 HIS H H 1 0.80711 0.01403 . . . 47 HIS N . 47 HIS H 19160 1 45 . 1 1 52 52 PHE N N 15 . 1 1 52 52 PHE H H 1 0.85305 0.00163 . . . 48 PHE N . 48 PHE H 19160 1 46 . 1 1 53 53 LYS N N 15 . 1 1 53 53 LYS H H 1 0.79787 0.00761 . . . 49 LYS N . 49 LYS H 19160 1 47 . 1 1 54 54 PHE N N 15 . 1 1 54 54 PHE H H 1 0.80178 0.00561 . . . 50 PHE N . 50 PHE H 19160 1 48 . 1 1 55 55 THR N N 15 . 1 1 55 55 THR H H 1 0.79566 0.03268 . . . 51 THR N . 51 THR H 19160 1 49 . 1 1 56 56 ILE N N 15 . 1 1 56 56 ILE H H 1 0.78813 0.02899 . . . 52 ILE N . 52 ILE H 19160 1 50 . 1 1 57 57 THR N N 15 . 1 1 57 57 THR H H 1 0.77868 0.00282 . . . 53 THR N . 53 THR H 19160 1 51 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.77381 0.0166 . . . 54 ALA N . 54 ALA H 19160 1 52 . 1 1 59 59 GLY N N 15 . 1 1 59 59 GLY H H 1 0.68013 0.00953 . . . 55 GLY N . 55 GLY H 19160 1 53 . 1 1 60 60 SER N N 15 . 1 1 60 60 SER H H 1 0.67753 0.03292 . . . 56 SER N . 56 SER H 19160 1 54 . 1 1 61 61 LYS N N 15 . 1 1 61 61 LYS H H 1 0.7559 0.00331 . . . 57 LYS N . 57 LYS H 19160 1 55 . 1 1 62 62 VAL N N 15 . 1 1 62 62 VAL H H 1 0.71326 0.00252 . . . 58 VAL N . 58 VAL H 19160 1 56 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.76895 0.00308 . . . 59 ILE N . 59 ILE H 19160 1 57 . 1 1 65 65 ASN N N 15 . 1 1 65 65 ASN H H 1 0.77626 0.0253 . . . 61 ASN N . 61 ASN H 19160 1 58 . 1 1 66 66 GLU N N 15 . 1 1 66 66 GLU H H 1 0.78082 0.00206 . . . 62 GLU N . 62 GLU H 19160 1 59 . 1 1 67 67 PHE N N 15 . 1 1 67 67 PHE H H 1 0.48967 0.01503 . . . 63 PHE N . 63 PHE H 19160 1 60 . 1 1 68 68 THR N N 15 . 1 1 68 68 THR H H 1 0.80652 0.00416 . . . 64 THR N . 64 THR H 19160 1 61 . 1 1 69 69 VAL N N 15 . 1 1 69 69 VAL H H 1 0.8175 0.00228 . . . 65 VAL N . 65 VAL H 19160 1 62 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.81193 0.00117 . . . 66 GLY N . 66 GLY H 19160 1 63 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.81385 0.00195 . . . 67 GLU N . 67 GLU H 19160 1 64 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.75508 0.00145 . . . 68 GLU N . 68 GLU H 19160 1 65 . 1 1 73 73 CYS N N 15 . 1 1 73 73 CYS H H 1 0.73832 0.0249 . . . 69 CYS N . 69 CYS H 19160 1 66 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.75074 0.01779 . . . 70 GLU N . 70 GLU H 19160 1 67 . 1 1 75 75 LEU N N 15 . 1 1 75 75 LEU H H 1 0.81622 0.01942 . . . 71 LEU N . 71 LEU H 19160 1 68 . 1 1 76 76 GLU N N 15 . 1 1 76 76 GLU H H 1 0.76618 0.01602 . . . 72 GLU N . 72 GLU H 19160 1 69 . 1 1 77 77 THR N N 15 . 1 1 77 77 THR H H 1 0.80907 0.00753 . . . 73 THR N . 73 THR H 19160 1 70 . 1 1 78 78 MET N N 15 . 1 1 78 78 MET H H 1 0.76141 0.0322 . . . 74 MET N . 74 MET H 19160 1 71 . 1 1 79 79 THR N N 15 . 1 1 79 79 THR H H 1 0.7605 0.05095 . . . 75 THR N . 75 THR H 19160 1 72 . 1 1 80 80 GLY N N 15 . 1 1 80 80 GLY H H 1 0.7756 0.01023 . . . 76 GLY N . 76 GLY H 19160 1 73 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.73492 0.00914 . . . 77 GLU N . 77 GLU H 19160 1 74 . 1 1 82 82 LYS N N 15 . 1 1 82 82 LYS H H 1 0.68277 0.00298 . . . 78 LYS N . 78 LYS H 19160 1 75 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.72594 0.0052 . . . 79 VAL N . 79 VAL H 19160 1 76 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.76085 0.00363 . . . 80 LYS N . 80 LYS H 19160 1 77 . 1 1 85 85 THR N N 15 . 1 1 85 85 THR H H 1 0.77785 0.0257 . . . 81 THR N . 81 THR H 19160 1 78 . 1 1 86 86 VAL N N 15 . 1 1 86 86 VAL H H 1 0.76121 0.00975 . . . 82 VAL N . 82 VAL H 19160 1 79 . 1 1 87 87 VAL N N 15 . 1 1 87 87 VAL H H 1 0.83109 0.00204 . . . 83 VAL N . 83 VAL H 19160 1 80 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.82904 0.01445 . . . 85 LEU N . 85 LEU H 19160 1 81 . 1 1 90 90 GLU N N 15 . 1 1 90 90 GLU H H 1 0.74552 0.00459 . . . 86 GLU N . 86 GLU H 19160 1 82 . 1 1 91 91 GLY N N 15 . 1 1 91 91 GLY H H 1 0.62051 0.00776 . . . 87 GLY N . 87 GLY H 19160 1 83 . 1 1 92 92 ASP N N 15 . 1 1 92 92 ASP H H 1 0.68321 0.01014 . . . 88 ASP N . 88 ASP H 19160 1 84 . 1 1 93 93 ASN N N 15 . 1 1 93 93 ASN H H 1 0.72652 0.00243 . . . 89 ASN N . 89 ASN H 19160 1 85 . 1 1 94 94 LYS N N 15 . 1 1 94 94 LYS H H 1 0.79734 0.00132 . . . 90 LYS N . 90 LYS H 19160 1 86 . 1 1 95 95 LEU N N 15 . 1 1 95 95 LEU H H 1 0.79507 0.00164 . . . 91 LEU N . 91 LEU H 19160 1 87 . 1 1 96 96 VAL N N 15 . 1 1 96 96 VAL H H 1 0.78726 0.02306 . . . 92 VAL N . 92 VAL H 19160 1 88 . 1 1 97 97 THR N N 15 . 1 1 97 97 THR H H 1 0.80365 0.00774 . . . 93 THR N . 93 THR H 19160 1 89 . 1 1 98 98 ALA N N 15 . 1 1 98 98 ALA H H 1 0.74514 0.00559 . . . 94 ALA N . 94 ALA H 19160 1 90 . 1 1 99 99 PHE N N 15 . 1 1 99 99 PHE H H 1 0.81174 0.00926 . . . 95 PHE N . 95 PHE H 19160 1 91 . 1 1 103 103 LYS N N 15 . 1 1 103 103 LYS H H 1 0.77182 0.01683 . . . 99 LYS N . 99 LYS H 19160 1 92 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.81309 0.01418 . . . 100 SER N . 100 SER H 19160 1 93 . 1 1 105 105 VAL N N 15 . 1 1 105 105 VAL H H 1 0.78345 0.02427 . . . 101 VAL N . 101 VAL H 19160 1 94 . 1 1 106 106 THR N N 15 . 1 1 106 106 THR H H 1 0.79178 0.01617 . . . 102 THR N . 102 THR H 19160 1 95 . 1 1 107 107 GLU N N 15 . 1 1 107 107 GLU H H 1 0.79575 0.00426 . . . 103 GLU N . 103 GLU H 19160 1 96 . 1 1 109 109 ASN N N 15 . 1 1 109 109 ASN H H 1 0.76654 0.02898 . . . 105 ASN N . 105 ASN H 19160 1 97 . 1 1 110 110 GLY N N 15 . 1 1 110 110 GLY H H 1 0.76015 0.00176 . . . 106 GLY N . 106 GLY H 19160 1 98 . 1 1 111 111 ASP N N 15 . 1 1 111 111 ASP H H 1 0.76733 0.00109 . . . 107 ASP N . 107 ASP H 19160 1 99 . 1 1 112 112 ILE N N 15 . 1 1 112 112 ILE H H 1 0.80521 0.01492 . . . 108 ILE N . 108 ILE H 19160 1 100 . 1 1 113 113 ILE N N 15 . 1 1 113 113 ILE H H 1 0.85037 0.01962 . . . 109 ILE N . 109 ILE H 19160 1 101 . 1 1 114 114 THR N N 15 . 1 1 114 114 THR H H 1 0.78989 0.0067 . . . 110 THR N . 110 THR H 19160 1 102 . 1 1 115 115 ASN N N 15 . 1 1 115 115 ASN H H 1 0.83371 0.01731 . . . 111 ASN N . 111 ASN H 19160 1 103 . 1 1 116 116 THR N N 15 . 1 1 116 116 THR H H 1 0.78426 0.01804 . . . 112 THR N . 112 THR H 19160 1 104 . 1 1 117 117 MET N N 15 . 1 1 117 117 MET H H 1 0.82198 0.0042 . . . 113 MET N . 113 MET H 19160 1 105 . 1 1 118 118 THR N N 15 . 1 1 118 118 THR H H 1 0.7937 0.00658 . . . 114 THR N . 114 THR H 19160 1 106 . 1 1 119 119 LEU N N 15 . 1 1 119 119 LEU H H 1 0.81786 0.00332 . . . 115 LEU N . 115 LEU H 19160 1 107 . 1 1 120 120 GLY N N 15 . 1 1 120 120 GLY H H 1 0.76938 0.01569 . . . 116 GLY N . 116 GLY H 19160 1 108 . 1 1 122 122 ILE N N 15 . 1 1 122 122 ILE H H 1 0.80516 0.00033 . . . 118 ILE N . 118 ILE H 19160 1 109 . 1 1 123 123 VAL N N 15 . 1 1 123 123 VAL H H 1 0.7663 0.01894 . . . 119 VAL N . 119 VAL H 19160 1 110 . 1 1 124 124 PHE N N 15 . 1 1 124 124 PHE H H 1 0.78135 0.00108 . . . 120 PHE N . 120 PHE H 19160 1 111 . 1 1 125 125 LYS N N 15 . 1 1 125 125 LYS H H 1 0.79352 0.00392 . . . 121 LYS N . 121 LYS H 19160 1 112 . 1 1 128 128 SER N N 15 . 1 1 128 128 SER H H 1 0.80868 0.01992 . . . 124 SER N . 124 SER H 19160 1 113 . 1 1 129 129 LYS N N 15 . 1 1 129 129 LYS H H 1 0.83266 0.01432 . . . 125 LYS N . 125 LYS H 19160 1 114 . 1 1 130 130 ARG N N 15 . 1 1 130 130 ARG H H 1 0.77931 0.01137 . . . 126 ARG N . 126 ARG H 19160 1 115 . 1 1 132 132 LEU N N 15 . 1 1 132 132 LEU H H 1 0.55365 0.00505 . . . 128 LEU N . 128 LEU H 19160 1 116 . 1 1 133 133 VAL N N 15 . 1 1 133 133 VAL H H 1 0.06070 0.00146 . . . 129 VAL N . 129 VAL H 19160 1 117 . 1 1 135 135 ARG N N 15 . 1 1 135 135 ARG H H 1 -0.2535 0.01656 . . . 131 ARG N . 131 ARG H 19160 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 19160 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 7 'standard Heteronuclear 15N T1' . . . 19160 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 5 5 MET N N 15 0.677369098 0.022344967 . . 1 MET N 19160 1 2 . 1 1 6 6 SER N N 15 0.688657806 0.019207108 . . 2 SER N 19160 1 3 . 1 1 7 7 PHE N N 15 0.711845103 0.012364052 . . 3 PHE N 19160 1 4 . 1 1 8 8 SER N N 15 0.73713696 0.024125668 . . 4 SER N 19160 1 5 . 1 1 9 9 GLY N N 15 0.721344586 0.016182512 . . 5 GLY N 19160 1 6 . 1 1 10 10 LYS N N 15 0.771604938 0.012383783 . . 6 LYS N 19160 1 7 . 1 1 11 11 TYR N N 15 0.752388835 0.015171184 . . 7 TYR N 19160 1 8 . 1 1 12 12 GLN N N 15 0.738443361 0.010306144 . . 8 GLN N 19160 1 9 . 1 1 13 13 LEU N N 15 0.677644508 0.009413643 . . 9 LEU N 19160 1 10 . 1 1 14 14 GLN N N 15 0.705865744 0.017040029 . . 10 GLN N 19160 1 11 . 1 1 15 15 SER N N 15 0.761672633 0.010152541 . . 11 SER N 19160 1 12 . 1 1 16 16 GLN N N 15 0.748783227 0.010708918 . . 12 GLN N 19160 1 13 . 1 1 17 17 GLU N N 15 0.768521365 0.01671469 . . 13 GLU N 19160 1 14 . 1 1 18 18 ASN N N 15 0.747104968 0.028968807 . . 14 ASN N 19160 1 15 . 1 1 19 19 PHE N N 15 0.711136396 0.011277444 . . 15 PHE N 19160 1 16 . 1 1 20 20 GLU N N 15 0.716332378 0.008364053 . . 16 GLU N 19160 1 17 . 1 1 21 21 ALA N N 15 0.712453691 0.008121444 . . 17 ALA N 19160 1 18 . 1 1 22 22 PHE N N 15 0.71772052 0.013238655 . . 18 PHE N 19160 1 19 . 1 1 23 23 MET N N 15 0.670465974 0.012137165 . . 19 MET N 19160 1 20 . 1 1 24 24 LYS N N 15 0.68880011 0.01072247 . . 20 LYS N 19160 1 21 . 1 1 25 25 ALA N N 15 0.720253529 0.006899576 . . 21 ALA N 19160 1 22 . 1 1 26 26 ILE N N 15 0.738170813 0.005993858 . . 22 ILE N 19160 1 23 . 1 1 27 27 GLY N N 15 0.694203402 0.007951653 . . 23 GLY N 19160 1 24 . 1 1 28 28 LEU N N 15 0.70601525 0.020337067 . . 24 LEU N 19160 1 25 . 1 1 30 30 GLU N N 15 0.77597579 0.00830951 . . 26 GLU N 19160 1 26 . 1 1 31 31 GLU N N 15 0.734645901 0.00825748 . . 27 GLU N 19160 1 27 . 1 1 32 32 LEU N N 15 0.730940721 0.009296373 . . 28 LEU N 19160 1 28 . 1 1 33 33 ILE N N 15 0.746937556 0.016235347 . . 29 ILE N 19160 1 29 . 1 1 34 34 GLN N N 15 0.751766652 0.006442745 . . 30 GLN N 19160 1 30 . 1 1 35 35 LYS N N 15 0.753012048 0.006010488 . . 31 LYS N 19160 1 31 . 1 1 36 36 GLY N N 15 0.755857899 0.015368539 . . 32 GLY N 19160 1 32 . 1 1 37 37 LYS N N 15 0.725320955 0.007102222 . . 33 LYS N 19160 1 33 . 1 1 38 38 ASP N N 15 0.700770848 0.008151924 . . 34 ASP N 19160 1 34 . 1 1 39 39 ILE N N 15 0.753125471 0.015824823 . . 35 ILE N 19160 1 35 . 1 1 41 41 GLY N N 15 0.699790063 0.020959422 . . 37 GLY N 19160 1 36 . 1 1 42 42 VAL N N 15 0.708767453 0.017381355 . . 38 VAL N 19160 1 37 . 1 1 43 43 SER N N 15 0.716948666 0.013004589 . . 39 SER N 19160 1 38 . 1 1 44 44 GLU N N 15 0.740631018 0.014974987 . . 40 GLU N 19160 1 39 . 1 1 45 45 ILE N N 15 0.737789582 0.011267703 . . 41 ILE N 19160 1 40 . 1 1 46 46 VAL N N 15 0.743936914 0.015828445 . . 42 VAL N 19160 1 41 . 1 1 47 47 GLN N N 15 0.736593989 0.019424031 . . 43 GLN N 19160 1 42 . 1 1 48 48 ASN N N 15 0.784498313 0.022771191 . . 44 ASN N 19160 1 43 . 1 1 49 49 GLY N N 15 0.760514108 0.025275281 . . 45 GLY N 19160 1 44 . 1 1 51 51 HIS N N 15 0.76178868 0.016597209 . . 47 HIS N 19160 1 45 . 1 1 52 52 PHE N N 15 0.719114051 0.014789776 . . 48 PHE N 19160 1 46 . 1 1 53 53 LYS N N 15 0.770594128 0.014786001 . . 49 LYS N 19160 1 47 . 1 1 54 54 PHE N N 15 0.723274989 0.015536863 . . 50 PHE N 19160 1 48 . 1 1 55 55 THR N N 15 0.7764578 0.020377571 . . 51 THR N 19160 1 49 . 1 1 56 56 ILE N N 15 0.670196368 0.018550439 . . 52 ILE N 19160 1 50 . 1 1 57 57 THR N N 15 0.705766109 0.011456433 . . 53 THR N 19160 1 51 . 1 1 58 58 ALA N N 15 0.666222518 0.015002213 . . 54 ALA N 19160 1 52 . 1 1 59 59 GLY N N 15 0.743992262 0.022749856 . . 55 GLY N 19160 1 53 . 1 1 60 60 SER N N 15 0.778937529 0.039013618 . . 56 SER N 19160 1 54 . 1 1 61 61 LYS N N 15 0.701508243 0.013582341 . . 57 LYS N 19160 1 55 . 1 1 62 62 VAL N N 15 0.748334955 0.010472097 . . 58 VAL N 19160 1 56 . 1 1 63 63 ILE N N 15 0.701557458 0.007136652 . . 59 ILE N 19160 1 57 . 1 1 65 65 ASN N N 15 0.74615729 0.010800964 . . 61 ASN N 19160 1 58 . 1 1 66 66 GLU N N 15 0.803341902 0.014649631 . . 62 GLU N 19160 1 59 . 1 1 67 67 PHE N N 15 0.778391842 0.020176266 . . 63 PHE N 19160 1 60 . 1 1 68 68 THR N N 15 0.786782061 0.018261267 . . 64 THR N 19160 1 61 . 1 1 69 69 VAL N N 15 0.723274989 0.011874976 . . 65 VAL N 19160 1 62 . 1 1 70 70 GLY N N 15 0.73784402 0.013447021 . . 66 GLY N 19160 1 63 . 1 1 71 71 GLU N N 15 0.721084511 0.013779016 . . 67 GLU N 19160 1 64 . 1 1 72 72 GLU N N 15 0.774773379 0.014766735 . . 68 GLU N 19160 1 65 . 1 1 73 73 CYS N N 15 0.710479574 0.011105187 . . 69 CYS N 19160 1 66 . 1 1 74 74 GLU N N 15 0.826993053 0.013131216 . . 70 GLU N 19160 1 67 . 1 1 75 75 LEU N N 15 0.738934457 0.017581977 . . 71 LEU N 19160 1 68 . 1 1 76 76 GLU N N 15 0.756544107 0.031136329 . . 72 GLU N 19160 1 69 . 1 1 77 77 THR N N 15 0.722230247 0.015335526 . . 73 THR N 19160 1 70 . 1 1 78 78 MET N N 15 0.636415707 0.025233054 . . 74 MET N 19160 1 71 . 1 1 79 79 THR N N 15 0.695845801 0.020288038 . . 75 THR N 19160 1 72 . 1 1 80 80 GLY N N 15 0.734214391 0.013153327 . . 76 GLY N 19160 1 73 . 1 1 81 81 GLU N N 15 0.7234843 0.0155982 . . 77 GLU N 19160 1 74 . 1 1 82 82 LYS N N 15 0.827540549 0.014518255 . . 78 LYS N 19160 1 75 . 1 1 83 83 VAL N N 15 0.778634275 0.013641105 . . 79 VAL N 19160 1 76 . 1 1 84 84 LYS N N 15 0.791327055 0.010019176 . . 80 LYS N 19160 1 77 . 1 1 85 85 THR N N 15 0.73800738 0.016285181 . . 81 THR N 19160 1 78 . 1 1 86 86 VAL N N 15 0.798403194 0.014533807 . . 82 VAL N 19160 1 79 . 1 1 87 87 VAL N N 15 0.718958947 0.016695934 . . 83 VAL N 19160 1 80 . 1 1 89 89 LEU N N 15 0.731475386 0.009256473 . . 85 LEU N 19160 1 81 . 1 1 90 90 GLU N N 15 0.747999102 0.009343694 . . 86 GLU N 19160 1 82 . 1 1 91 91 GLY N N 15 0.820681165 0.015625608 . . 87 GLY N 19160 1 83 . 1 1 92 92 ASP N N 15 0.756200847 0.01612588 . . 88 ASP N 19160 1 84 . 1 1 93 93 ASN N N 15 0.728650539 0.01444134 . . 89 ASN N 19160 1 85 . 1 1 94 94 LYS N N 15 0.738334318 0.009703449 . . 90 LYS N 19160 1 86 . 1 1 95 95 LEU N N 15 0.744490768 0.008092291 . . 91 LEU N 19160 1 87 . 1 1 96 96 VAL N N 15 0.783514848 0.013137364 . . 92 VAL N 19160 1 88 . 1 1 97 97 THR N N 15 0.705865744 0.014847744 . . 93 THR N 19160 1 89 . 1 1 98 98 ALA N N 15 0.773694391 0.012630524 . . 94 ALA N 19160 1 90 . 1 1 99 99 PHE N N 15 0.726532985 0.009448518 . . 95 PHE N 19160 1 91 . 1 1 102 102 ILE N N 15 0.711895778 0.011757658 . . 98 ILE N 19160 1 92 . 1 1 103 103 LYS N N 15 0.739918609 0.01500094 . . 99 LYS N 19160 1 93 . 1 1 104 104 SER N N 15 0.733783387 0.005599756 . . 100 SER N 19160 1 94 . 1 1 105 105 VAL N N 15 0.730833881 0.017519076 . . 101 VAL N 19160 1 95 . 1 1 106 106 THR N N 15 0.731154493 0.017587909 . . 102 THR N 19160 1 96 . 1 1 107 107 GLU N N 15 0.744601638 0.013694461 . . 103 GLU N 19160 1 97 . 1 1 108 108 LEU N N 15 0.709723208 0.011635632 . . 104 LEU N 19160 1 98 . 1 1 109 109 ASN N N 15 0.75103267 0.016019022 . . 105 ASN N 19160 1 99 . 1 1 110 110 GLY N N 15 0.783085356 0.03703865 . . 106 GLY N 19160 1 100 . 1 1 111 111 ASP N N 15 0.72695551 0.018443405 . . 107 ASP N 19160 1 101 . 1 1 112 112 ILE N N 15 0.727114084 0.012318591 . . 108 ILE N 19160 1 102 . 1 1 113 113 ILE N N 15 0.661769572 0.0243932 . . 109 ILE N 19160 1 103 . 1 1 114 114 THR N N 15 0.751597144 0.011975843 . . 110 THR N 19160 1 104 . 1 1 116 116 THR N N 15 0.77579519 0.024014141 . . 112 THR N 19160 1 105 . 1 1 117 117 MET N N 15 0.727907992 0.016637291 . . 113 MET N 19160 1 106 . 1 1 118 118 THR N N 15 0.759532128 0.011364714 . . 114 THR N 19160 1 107 . 1 1 119 119 LEU N N 15 0.704473406 0.009776771 . . 115 LEU N 19160 1 108 . 1 1 120 120 GLY N N 15 0.799680128 0.019504393 . . 116 GLY N 19160 1 109 . 1 1 122 122 ILE N N 15 0.726532985 0.009026238 . . 118 ILE N 19160 1 110 . 1 1 123 123 VAL N N 15 0.748839299 0.006392667 . . 119 VAL N 19160 1 111 . 1 1 124 124 PHE N N 15 0.726005518 0.008064385 . . 120 PHE N 19160 1 112 . 1 1 125 125 LYS N N 15 0.728173014 0.009809365 . . 121 LYS N 19160 1 113 . 1 1 126 126 ARG N N 15 0.730833881 0.008706126 . . 122 ARG N 19160 1 114 . 1 1 127 127 ILE N N 15 0.797957229 0.018592684 . . 123 ILE N 19160 1 115 . 1 1 128 128 SER N N 15 0.725320955 0.013415307 . . 124 SER N 19160 1 116 . 1 1 129 129 LYS N N 15 0.727166958 0.010945576 . . 125 LYS N 19160 1 117 . 1 1 130 130 ARG N N 15 0.690607735 0.015357437 . . 126 ARG N 19160 1 118 . 1 1 131 131 ILE N N 15 0.700574471 0.015116781 . . 127 ILE N 19160 1 119 . 1 1 132 132 LEU N N 15 0.74343915 0.013928085 . . 128 LEU N 19160 1 120 . 1 1 133 133 VAL N N 15 0.771426367 0.013449229 . . 129 VAL N 19160 1 121 . 1 1 135 135 ARG N N 15 0.705716302 0.013496762 . . 131 ARG N 19160 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 19160 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'standard Heteronuclear 15N T2' . . . 19160 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 5 5 MET N N 15 0.196066898 0.00368661 . . . . 1 MET N 19160 1 2 . 1 1 6 6 SER N N 15 0.14033512 0.002280559 . . . . 2 SER N 19160 1 3 . 1 1 7 7 PHE N N 15 0.09009496 0.002220839 . . . . 3 PHE N 19160 1 4 . 1 1 8 8 SER N N 15 0.088404042 0.001373925 . . . . 4 SER N 19160 1 5 . 1 1 9 9 GLY N N 15 0.095304354 0.00135608 . . . . 5 GLY N 19160 1 6 . 1 1 10 10 LYS N N 15 0.086847773 0.001070286 . . . . 6 LYS N 19160 1 7 . 1 1 11 11 TYR N N 15 0.088953726 0.002322397 . . . . 7 TYR N 19160 1 8 . 1 1 12 12 GLN N N 15 0.069386622 0.002074088 . . . . 8 GLN N 19160 1 9 . 1 1 13 13 LEU N N 15 0.091740594 0.002623372 . . . . 9 LEU N 19160 1 10 . 1 1 14 14 GLN N N 15 0.085144789 0.002403254 . . . . 10 GLN N 19160 1 11 . 1 1 15 15 SER N N 15 0.093515626 0.004671671 . . . . 11 SER N 19160 1 12 . 1 1 16 16 GLN N N 15 0.089225169 0.001569935 . . . . 12 GLN N 19160 1 13 . 1 1 17 17 GLU N N 15 0.095089574 0.001412365 . . . . 13 GLU N 19160 1 14 . 1 1 18 18 ASN N N 15 0.070793954 0.001015387 . . . . 14 ASN N 19160 1 15 . 1 1 19 19 PHE N N 15 0.08794688 0.001009372 . . . . 15 PHE N 19160 1 16 . 1 1 20 20 GLU N N 15 0.084256646 0.001062038 . . . . 16 GLU N 19160 1 17 . 1 1 21 21 ALA N N 15 0.089363908 0.001973318 . . . . 17 ALA N 19160 1 18 . 1 1 22 22 PHE N N 15 0.083396576 0.001128099 . . . . 18 PHE N 19160 1 19 . 1 1 23 23 MET N N 15 0.081394781 0.003057488 . . . . 19 MET N 19160 1 20 . 1 1 24 24 LYS N N 15 0.060641711 0.001994999 . . . . 20 LYS N 19160 1 21 . 1 1 25 25 ALA N N 15 0.089044816 0.000895182 . . . . 21 ALA N 19160 1 22 . 1 1 26 26 ILE N N 15 0.086733278 0.001995762 . . . . 22 ILE N 19160 1 23 . 1 1 27 27 GLY N N 15 0.088502624 0.005702999 . . . . 23 GLY N 19160 1 24 . 1 1 28 28 LEU N N 15 0.059758575 0.001278449 . . . . 24 LEU N 19160 1 25 . 1 1 30 30 GLU N N 15 0.064208343 0.000476998 . . . . 26 GLU N 19160 1 26 . 1 1 31 31 GLU N N 15 0.089179813 0.001571521 . . . . 27 GLU N 19160 1 27 . 1 1 32 32 LEU N N 15 0.086479755 0.001571285 . . . . 28 LEU N 19160 1 28 . 1 1 33 33 ILE N N 15 0.074609049 0.003550877 . . . . 29 ILE N 19160 1 29 . 1 1 34 34 GLN N N 15 0.083279895 0.001250478 . . . . 30 GLN N 19160 1 30 . 1 1 35 35 LYS N N 15 0.091402665 0.000673368 . . . . 31 LYS N 19160 1 31 . 1 1 36 36 GLY N N 15 0.076517534 0.002227802 . . . . 32 GLY N 19160 1 32 . 1 1 37 37 LYS N N 15 0.084473015 0.000791348 . . . . 33 LYS N 19160 1 33 . 1 1 38 38 ASP N N 15 0.099745649 0.001375974 . . . . 34 ASP N 19160 1 34 . 1 1 39 39 ILE N N 15 0.101692158 0.002121 . . . . 35 ILE N 19160 1 35 . 1 1 41 41 GLY N N 15 0.108391684 0.002768007 . . . . 37 GLY N 19160 1 36 . 1 1 42 42 VAL N N 15 0.075914581 0.001585984 . . . . 38 VAL N 19160 1 37 . 1 1 43 43 SER N N 15 0.075436969 0.00179998 . . . . 39 SER N 19160 1 38 . 1 1 44 44 GLU N N 15 0.065281822 0.001310052 . . . . 40 GLU N 19160 1 39 . 1 1 45 45 ILE N N 15 0.087993313 0.001195492 . . . . 41 ILE N 19160 1 40 . 1 1 46 46 VAL N N 15 0.079132706 0.002657586 . . . . 42 VAL N 19160 1 41 . 1 1 47 47 GLN N N 15 0.097605731 0.005792342 . . . . 43 GLN N 19160 1 42 . 1 1 49 49 GLY N N 15 0.093294025 0.008406106 . . . . 45 GLY N 19160 1 43 . 1 1 51 51 HIS N N 15 0.079571587 0.001563914 . . . . 47 HIS N 19160 1 44 . 1 1 52 52 PHE N N 15 0.087218937 0.002793343 . . . . 48 PHE N 19160 1 45 . 1 1 53 53 LYS N N 15 0.089644291 0.002048402 . . . . 49 LYS N 19160 1 46 . 1 1 54 54 PHE N N 15 0.060805798 0.001544011 . . . . 50 PHE N 19160 1 47 . 1 1 55 55 THR N N 15 0.062007044 0.000928537 . . . . 51 THR N 19160 1 48 . 1 1 57 57 THR N N 15 0.082947627 0.002016619 . . . . 53 THR N 19160 1 49 . 1 1 58 58 ALA N N 15 0.087197642 0.005995304 . . . . 54 ALA N 19160 1 50 . 1 1 59 59 GLY N N 15 0.091248369 0.002175653 . . . . 55 GLY N 19160 1 51 . 1 1 60 60 SER N N 15 0.082881628 0.002740189 . . . . 56 SER N 19160 1 52 . 1 1 61 61 LYS N N 15 0.093956705 0.001846789 . . . . 57 LYS N 19160 1 53 . 1 1 62 62 VAL N N 15 0.092096296 0.001720094 . . . . 58 VAL N 19160 1 54 . 1 1 63 63 ILE N N 15 0.053849426 0.002491184 . . . . 59 ILE N 19160 1 55 . 1 1 65 65 ASN N N 15 0.083485695 0.007590876 . . . . 61 ASN N 19160 1 56 . 1 1 66 66 GLU N N 15 0.057268193 0.00249745 . . . . 62 GLU N 19160 1 57 . 1 1 68 68 THR N N 15 0.089485459 0.002968435 . . . . 64 THR N 19160 1 58 . 1 1 69 69 VAL N N 15 0.079102034 0.00148294 . . . . 65 VAL N 19160 1 59 . 1 1 70 70 GLY N N 15 0.087984022 0.002097088 . . . . 66 GLY N 19160 1 60 . 1 1 71 71 GLU N N 15 0.091008373 0.001152927 . . . . 67 GLU N 19160 1 61 . 1 1 72 72 GLU N N 15 0.101952388 0.001169358 . . . . 68 GLU N 19160 1 62 . 1 1 73 73 CYS N N 15 0.083311811 0.001494367 . . . . 69 CYS N 19160 1 63 . 1 1 74 74 GLU N N 15 0.100300903 0.001443649 . . . . 70 GLU N 19160 1 64 . 1 1 75 75 LEU N N 15 0.090352193 0.002670287 . . . . 71 LEU N 19160 1 65 . 1 1 76 76 GLU N N 15 0.070311621 0.00250894 . . . . 72 GLU N 19160 1 66 . 1 1 77 77 THR N N 15 0.074450185 0.001777586 . . . . 73 THR N 19160 1 67 . 1 1 78 78 MET N N 15 0.075557805 0.005240845 . . . . 74 MET N 19160 1 68 . 1 1 79 79 THR N N 15 0.060131568 0.004810468 . . . . 75 THR N 19160 1 69 . 1 1 80 80 GLY N N 15 0.092174394 0.000813079 . . . . 76 GLY N 19160 1 70 . 1 1 81 81 GLU N N 15 0.096594092 0.000760429 . . . . 77 GLU N 19160 1 71 . 1 1 82 82 LYS N N 15 0.077484542 0.002500005 . . . . 78 LYS N 19160 1 72 . 1 1 83 83 VAL N N 15 0.054996728 0.001952708 . . . . 79 VAL N 19160 1 73 . 1 1 84 84 LYS N N 15 0.059525581 0.004170458 . . . . 80 LYS N 19160 1 74 . 1 1 85 85 THR N N 15 0.080370347 0.001504393 . . . . 81 THR N 19160 1 75 . 1 1 86 86 VAL N N 15 0.095408012 0.00159206 . . . . 82 VAL N 19160 1 76 . 1 1 87 87 VAL N N 15 0.097418412 0.002383026 . . . . 83 VAL N 19160 1 77 . 1 1 89 89 LEU N N 15 0.096217683 0.001920077 . . . . 85 LEU N 19160 1 78 . 1 1 90 90 GLU N N 15 0.094118533 0.002013491 . . . . 86 GLU N 19160 1 79 . 1 1 91 91 GLY N N 15 0.123403468 0.00212741 . . . . 87 GLY N 19160 1 80 . 1 1 92 92 ASP N N 15 0.110854913 0.002815367 . . . . 88 ASP N 19160 1 81 . 1 1 93 93 ASN N N 15 0.10663823 0.003634399 . . . . 89 ASN N 19160 1 82 . 1 1 94 94 LYS N N 15 0.086929309 0.001412348 . . . . 90 LYS N 19160 1 83 . 1 1 95 95 LEU N N 15 0.09251892 0.003079798 . . . . 91 LEU N 19160 1 84 . 1 1 96 96 VAL N N 15 0.089206862 0.001674335 . . . . 92 VAL N 19160 1 85 . 1 1 97 97 THR N N 15 0.085582 0.001404797 . . . . 93 THR N 19160 1 86 . 1 1 98 98 ALA N N 15 0.104892171 0.001808789 . . . . 94 ALA N 19160 1 87 . 1 1 99 99 PHE N N 15 0.071527688 0.001794255 . . . . 95 PHE N 19160 1 88 . 1 1 104 104 SER N N 15 0.066075511 0.000905066 . . . . 100 SER N 19160 1 89 . 1 1 105 105 VAL N N 15 0.06247462 0.001964419 . . . . 101 VAL N 19160 1 90 . 1 1 106 106 THR N N 15 0.077607214 0.002897607 . . . . 102 THR N 19160 1 91 . 1 1 107 107 GLU N N 15 0.08965474 0.001566601 . . . . 103 GLU N 19160 1 92 . 1 1 108 108 LEU N N 15 0.083131739 0.001240504 . . . . 104 LEU N 19160 1 93 . 1 1 109 109 ASN N N 15 0.098457176 0.001924222 . . . . 105 ASN N 19160 1 94 . 1 1 110 110 GLY N N 15 0.099635335 0.002983124 . . . . 106 GLY N 19160 1 95 . 1 1 111 111 ASP N N 15 0.100209438 0.001940101 . . . . 107 ASP N 19160 1 96 . 1 1 112 112 ILE N N 15 0.0870004 0.001180775 . . . . 108 ILE N 19160 1 97 . 1 1 113 113 ILE N N 15 0.07434502 0.002129071 . . . . 109 ILE N 19160 1 98 . 1 1 114 114 THR N N 15 0.078270534 0.001019412 . . . . 110 THR N 19160 1 99 . 1 1 116 116 THR N N 15 0.07960706 0.00079723 . . . . 112 THR N 19160 1 100 . 1 1 117 117 MET N N 15 0.075630379 0.001435137 . . . . 113 MET N 19160 1 101 . 1 1 118 118 THR N N 15 0.089434239 0.001017407 . . . . 114 THR N 19160 1 102 . 1 1 119 119 LEU N N 15 0.078096934 0.001178962 . . . . 115 LEU N 19160 1 103 . 1 1 120 120 GLY N N 15 0.096668793 0.001834395 . . . . 116 GLY N 19160 1 104 . 1 1 122 122 ILE N N 15 0.096817605 0.001068596 . . . . 118 ILE N 19160 1 105 . 1 1 123 123 VAL N N 15 0.091395147 0.002176811 . . . . 119 VAL N 19160 1 106 . 1 1 124 124 PHE N N 15 0.099449052 0.003477364 . . . . 120 PHE N 19160 1 107 . 1 1 128 128 SER N N 15 0.089311232 0.000859069 . . . . 124 SER N 19160 1 108 . 1 1 129 129 LYS N N 15 0.088651696 0.001590687 . . . . 125 LYS N 19160 1 109 . 1 1 130 130 ARG N N 15 0.079550698 0.001910518 . . . . 126 ARG N 19160 1 110 . 1 1 131 131 ILE N N 15 0.098798609 0.002274351 . . . . 127 ILE N 19160 1 111 . 1 1 132 132 LEU N N 15 0.100209438 0.002802703 . . . . 128 LEU N 19160 1 112 . 1 1 133 133 VAL N N 15 0.212575996 0.004238686 . . . . 129 VAL N 19160 1 113 . 1 1 135 135 ARG N N 15 0.321223218 0.011040726 . . . . 131 ARG N 19160 1 stop_ save_