data_19197 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19197 _Entry.Title ; C-terminal structure of (Y81F)-EhCaBP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-26 _Entry.Accession_date 2013-04-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kandala Chary . R. . 19197 2 Ashok Rout . K. . 19197 3 Sunita Patel . . . 19197 4 Alok Bhattacharya . . . 19197 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19197 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 19197 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19197 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 19197 '15N chemical shifts' 68 19197 '1H chemical shifts' 377 19197 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-10-11 2013-04-26 update BMRB 'update entry citation' 19197 1 . . 2013-06-17 2013-04-26 origianl author 'original release' 19197 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19193 'N-terminal domain of (Y81F)-EhCaBP1' 19197 BMRB 19196 'N-terminal domain of (Y81F)-EhCaBP1' 19197 PDB 2M7N 'BMRB Entry Tracking System' 19197 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19197 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23782698 _Citation.Full_citation . _Citation.Title 'Functional manipulation of a calcium-binding protein from Entamoeba histolytica guided by paramagnetic NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 32 _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 23473 _Citation.Page_last 23487 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ashok Rout . K. . 19197 1 2 Sunita Patel . . . 19197 1 3 . Somlata . . . 19197 1 4 Manish Shukla . . . 19197 1 5 Deepa Saraswathi . . . 19197 1 6 Alok Bhattacharya . V.R. . 19197 1 7 Kandala Chary . . . 19197 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19197 _Assembly.ID 1 _Assembly.Name 'C-terminal structure of (Y81F)-EhCaBP1' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'C-terminal structure of (Y81F)-EhCaBP1' 1 $(Y81F)-EhCaBP1 A . yes native no no . . . 19197 1 2 'Calcium ions' 2 $entity_CA . . no native no no . . . 19197 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_(Y81F)-EhCaBP1 _Entity.Sf_category entity _Entity.Sf_framecode (Y81F)-EhCaBP1 _Entity.Entry_ID 19197 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name (Y81F)-EhCaBP1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAEALFKEIDVNGDGAVSYE EVKAFVSKKRAIKNEQLLQL IFKSIDADGNGEIDQNEFAK FYGSIQGQDLSDDKIGLKVL FKLMDVDGDGKLTKEEVTSF FKKHGIEKVAEQVMKADANG DGYITLEEFLEFSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7592.673 _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 4271 . "Entamoeba Histolytica CaBP" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 2 no PDB 1JFJ . "Nmr Solution Structure Of An Ef-Hand Calcium Binding Protein From Entamoeba Histolytica" . . . . . 99.25 134 99.25 100.00 4.92e-85 . . . . 19197 1 3 no PDB 1JFK . "Minimum Energy Representative Structure Of A Calcium Bound Ef-hand Protein From Entamoeba Histolytica" . . . . . 99.25 134 99.25 100.00 4.92e-85 . . . . 19197 1 4 no PDB 2M7N . "C-terminal Structure Of (y81f)-ehcabp1" . . . . . 100.00 134 100.00 100.00 2.47e-86 . . . . 19197 1 5 no PDB 2NXQ . "Crystal Structure Of Calcium Binding Protein 1 From Entamoeba Histolytica: A Novel Arrangement Of Ef Hand Motifs" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 6 no PDB 3PX1 . "Structure Of Calcium Binding Protein-1 From Entamoeba Histolytica In Complex With Strontium" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 7 no PDB 3QJK . "Structure Of Calcium Binding Protein-1 From Entamoeba Histolytica In Complex With Lead" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 8 no PDB 3ULG . "Crystal Structure Of Calcium-Binding Protein-1 From Entamoeba Histolytica In Complex With Barium" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 9 no DBJ BAN39246 . "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica]" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 10 no GB AAA29089 . "calcium-binding protein 1 [Entamoeba histolytica]" . . . . . 100.00 134 98.51 99.25 3.63e-85 . . . . 19197 1 11 no GB EAL48959 . "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica HM-1:IMSS]" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 12 no GB EKE39141 . "calcium-binding protein 1 (EhCBP1), putative [Entamoeba nuttalli P19]" . . . . . 100.00 134 97.76 99.25 1.23e-84 . . . . 19197 1 13 no GB EMD43507 . "calcium binding protein, putative [Entamoeba histolytica KU27]" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 14 no GB EMH75928 . "calcium-binding protein 1 (EhCBP1), putative [Entamoeba histolytica HM-1:IMSS-B]" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 15 no REF XP_008858522 . "calcium-binding protein 1 (EhCBP1), putative [Entamoeba nuttalli P19]" . . . . . 100.00 134 97.76 99.25 1.23e-84 . . . . 19197 1 16 no REF XP_654345 . "calcium-binding protein 1 (EhCBP1) [Entamoeba histolytica HM-1:IMSS]" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 17 no SP P38505 . "RecName: Full=Calcium-binding protein; Short=CABP" . . . . . 100.00 134 99.25 100.00 4.61e-86 . . . . 19197 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 19197 1 2 2 ALA . 19197 1 3 3 GLU . 19197 1 4 4 ALA . 19197 1 5 5 LEU . 19197 1 6 6 PHE . 19197 1 7 7 LYS . 19197 1 8 8 GLU . 19197 1 9 9 ILE . 19197 1 10 10 ASP . 19197 1 11 11 VAL . 19197 1 12 12 ASN . 19197 1 13 13 GLY . 19197 1 14 14 ASP . 19197 1 15 15 GLY . 19197 1 16 16 ALA . 19197 1 17 17 VAL . 19197 1 18 18 SER . 19197 1 19 19 TYR . 19197 1 20 20 GLU . 19197 1 21 21 GLU . 19197 1 22 22 VAL . 19197 1 23 23 LYS . 19197 1 24 24 ALA . 19197 1 25 25 PHE . 19197 1 26 26 VAL . 19197 1 27 27 SER . 19197 1 28 28 LYS . 19197 1 29 29 LYS . 19197 1 30 30 ARG . 19197 1 31 31 ALA . 19197 1 32 32 ILE . 19197 1 33 33 LYS . 19197 1 34 34 ASN . 19197 1 35 35 GLU . 19197 1 36 36 GLN . 19197 1 37 37 LEU . 19197 1 38 38 LEU . 19197 1 39 39 GLN . 19197 1 40 40 LEU . 19197 1 41 41 ILE . 19197 1 42 42 PHE . 19197 1 43 43 LYS . 19197 1 44 44 SER . 19197 1 45 45 ILE . 19197 1 46 46 ASP . 19197 1 47 47 ALA . 19197 1 48 48 ASP . 19197 1 49 49 GLY . 19197 1 50 50 ASN . 19197 1 51 51 GLY . 19197 1 52 52 GLU . 19197 1 53 53 ILE . 19197 1 54 54 ASP . 19197 1 55 55 GLN . 19197 1 56 56 ASN . 19197 1 57 57 GLU . 19197 1 58 58 PHE . 19197 1 59 59 ALA . 19197 1 60 60 LYS . 19197 1 61 61 PHE . 19197 1 62 62 TYR . 19197 1 63 63 GLY . 19197 1 64 64 SER . 19197 1 65 65 ILE . 19197 1 66 66 GLN . 19197 1 67 67 GLY . 19197 1 68 68 GLN . 19197 1 69 69 ASP . 19197 1 70 70 LEU . 19197 1 71 71 SER . 19197 1 72 72 ASP . 19197 1 73 73 ASP . 19197 1 74 74 LYS . 19197 1 75 75 ILE . 19197 1 76 76 GLY . 19197 1 77 77 LEU . 19197 1 78 78 LYS . 19197 1 79 79 VAL . 19197 1 80 80 LEU . 19197 1 81 81 PHE . 19197 1 82 82 LYS . 19197 1 83 83 LEU . 19197 1 84 84 MET . 19197 1 85 85 ASP . 19197 1 86 86 VAL . 19197 1 87 87 ASP . 19197 1 88 88 GLY . 19197 1 89 89 ASP . 19197 1 90 90 GLY . 19197 1 91 91 LYS . 19197 1 92 92 LEU . 19197 1 93 93 THR . 19197 1 94 94 LYS . 19197 1 95 95 GLU . 19197 1 96 96 GLU . 19197 1 97 97 VAL . 19197 1 98 98 THR . 19197 1 99 99 SER . 19197 1 100 100 PHE . 19197 1 101 101 PHE . 19197 1 102 102 LYS . 19197 1 103 103 LYS . 19197 1 104 104 HIS . 19197 1 105 105 GLY . 19197 1 106 106 ILE . 19197 1 107 107 GLU . 19197 1 108 108 LYS . 19197 1 109 109 VAL . 19197 1 110 110 ALA . 19197 1 111 111 GLU . 19197 1 112 112 GLN . 19197 1 113 113 VAL . 19197 1 114 114 MET . 19197 1 115 115 LYS . 19197 1 116 116 ALA . 19197 1 117 117 ASP . 19197 1 118 118 ALA . 19197 1 119 119 ASN . 19197 1 120 120 GLY . 19197 1 121 121 ASP . 19197 1 122 122 GLY . 19197 1 123 123 TYR . 19197 1 124 124 ILE . 19197 1 125 125 THR . 19197 1 126 126 LEU . 19197 1 127 127 GLU . 19197 1 128 128 GLU . 19197 1 129 129 PHE . 19197 1 130 130 LEU . 19197 1 131 131 GLU . 19197 1 132 132 PHE . 19197 1 133 133 SER . 19197 1 134 134 LEU . 19197 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 19197 1 . ALA 2 2 19197 1 . GLU 3 3 19197 1 . ALA 4 4 19197 1 . LEU 5 5 19197 1 . PHE 6 6 19197 1 . LYS 7 7 19197 1 . GLU 8 8 19197 1 . ILE 9 9 19197 1 . ASP 10 10 19197 1 . VAL 11 11 19197 1 . ASN 12 12 19197 1 . GLY 13 13 19197 1 . ASP 14 14 19197 1 . GLY 15 15 19197 1 . ALA 16 16 19197 1 . VAL 17 17 19197 1 . SER 18 18 19197 1 . TYR 19 19 19197 1 . GLU 20 20 19197 1 . GLU 21 21 19197 1 . VAL 22 22 19197 1 . LYS 23 23 19197 1 . ALA 24 24 19197 1 . PHE 25 25 19197 1 . VAL 26 26 19197 1 . SER 27 27 19197 1 . LYS 28 28 19197 1 . LYS 29 29 19197 1 . ARG 30 30 19197 1 . ALA 31 31 19197 1 . ILE 32 32 19197 1 . LYS 33 33 19197 1 . ASN 34 34 19197 1 . GLU 35 35 19197 1 . GLN 36 36 19197 1 . LEU 37 37 19197 1 . LEU 38 38 19197 1 . GLN 39 39 19197 1 . LEU 40 40 19197 1 . ILE 41 41 19197 1 . PHE 42 42 19197 1 . LYS 43 43 19197 1 . SER 44 44 19197 1 . ILE 45 45 19197 1 . ASP 46 46 19197 1 . ALA 47 47 19197 1 . ASP 48 48 19197 1 . GLY 49 49 19197 1 . ASN 50 50 19197 1 . GLY 51 51 19197 1 . GLU 52 52 19197 1 . ILE 53 53 19197 1 . ASP 54 54 19197 1 . GLN 55 55 19197 1 . ASN 56 56 19197 1 . GLU 57 57 19197 1 . PHE 58 58 19197 1 . ALA 59 59 19197 1 . LYS 60 60 19197 1 . PHE 61 61 19197 1 . TYR 62 62 19197 1 . GLY 63 63 19197 1 . SER 64 64 19197 1 . ILE 65 65 19197 1 . GLN 66 66 19197 1 . GLY 67 67 19197 1 . GLN 68 68 19197 1 . ASP 69 69 19197 1 . LEU 70 70 19197 1 . SER 71 71 19197 1 . ASP 72 72 19197 1 . ASP 73 73 19197 1 . LYS 74 74 19197 1 . ILE 75 75 19197 1 . GLY 76 76 19197 1 . LEU 77 77 19197 1 . LYS 78 78 19197 1 . VAL 79 79 19197 1 . LEU 80 80 19197 1 . PHE 81 81 19197 1 . LYS 82 82 19197 1 . LEU 83 83 19197 1 . MET 84 84 19197 1 . ASP 85 85 19197 1 . VAL 86 86 19197 1 . ASP 87 87 19197 1 . GLY 88 88 19197 1 . ASP 89 89 19197 1 . GLY 90 90 19197 1 . LYS 91 91 19197 1 . LEU 92 92 19197 1 . THR 93 93 19197 1 . LYS 94 94 19197 1 . GLU 95 95 19197 1 . GLU 96 96 19197 1 . VAL 97 97 19197 1 . THR 98 98 19197 1 . SER 99 99 19197 1 . PHE 100 100 19197 1 . PHE 101 101 19197 1 . LYS 102 102 19197 1 . LYS 103 103 19197 1 . HIS 104 104 19197 1 . GLY 105 105 19197 1 . ILE 106 106 19197 1 . GLU 107 107 19197 1 . LYS 108 108 19197 1 . VAL 109 109 19197 1 . ALA 110 110 19197 1 . GLU 111 111 19197 1 . GLN 112 112 19197 1 . VAL 113 113 19197 1 . MET 114 114 19197 1 . LYS 115 115 19197 1 . ALA 116 116 19197 1 . ASP 117 117 19197 1 . ALA 118 118 19197 1 . ASN 119 119 19197 1 . GLY 120 120 19197 1 . ASP 121 121 19197 1 . GLY 122 122 19197 1 . TYR 123 123 19197 1 . ILE 124 124 19197 1 . THR 125 125 19197 1 . LEU 126 126 19197 1 . GLU 127 127 19197 1 . GLU 128 128 19197 1 . PHE 129 129 19197 1 . LEU 130 130 19197 1 . GLU 131 131 19197 1 . PHE 132 132 19197 1 . SER 133 133 19197 1 . LEU 134 134 19197 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19197 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _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 'CALCIUM ION' BMRB 19197 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19197 2 CA 'Three letter code' 19197 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 CA $chem_comp_CA 19197 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 CA CA 19197 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 19197 _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 $(Y81F)-EhCaBP1 . 5759 organism . 'Entamoeba histolytica' Eukaryotes . . Eukaryota . Entamoeba histolytica . . . . . . . . . . . . . . . . . . . . . 19197 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 19197 _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 $(Y81F)-EhCaBP1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET30a . . . . . . 19197 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 19197 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19197 CA [Ca++] SMILES CACTVS 3.341 19197 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19197 CA [Ca+2] SMILES ACDLabs 10.04 19197 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19197 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19197 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19197 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 19197 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19197 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19197 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19197 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details u-15N,(Y81F)-EhCaBP1 _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (Y81F)-EhCaBP1 '[U-99% 15N]' . . 1 $(Y81F)-EhCaBP1 . . 0.8 . . mM 0.1 . . . 19197 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19197 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19197 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19197 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details u-15N/13C,(Y81F)-EhCaBP1 _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (Y81F)-EhCaBP1 '[U-99% 13C; U-99% 15N]' . . 1 $(Y81F)-EhCaBP1 . . 0.8 . . mM 0.1 . . . 19197 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19197 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19197 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19197 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details u-15N/13C,(Y81F)-EhCaBP1 _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 (Y81F)-EhCaBP1 '[U-99% 13C; U-99% 15N]' . . 1 $(Y81F)-EhCaBP1 . . 0.8 . . mM 0.1 . . . 19197 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19197 3 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 19197 _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' 0.05 . M 19197 1 pH 7.4 . pH 19197 1 pressure 1 . atm 19197 1 temperature 298 . K 19197 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19197 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19197 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19197 1 'data analysis' 19197 1 processing 19197 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19197 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19197 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19197 2 'peak picking' 19197 2 processing 19197 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19197 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19197 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19197 3 'data analysis' 19197 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19197 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19197 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19197 4 'structure solution' 19197 4 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 19197 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19197 _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 . 800 . . . 19197 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 19197 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19197 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19197 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19197 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19197 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19197 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 19197 _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' . . . 19197 1 2 '2D 1H-13C HSQC' . . . 19197 1 3 '3D HNCO' . . . 19197 1 4 '3D HNCACB' . . . 19197 1 5 '3D 1H-15N TOCSY' . . . 19197 1 6 '3D HCCH-TOCSY' . . . 19197 1 7 '3D 1H-13C NOESY' . . . 19197 1 8 '3D 1H-15N NOESY' . . . 19197 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 67 67 GLY H H 1 8.675 0.02 . 1 . . . A 67 GLY H . 19197 1 2 . 1 1 67 67 GLY HA2 H 1 4.410 0.02 . 1 . . . A 67 GLY HA2 . 19197 1 3 . 1 1 67 67 GLY HA3 H 1 4.0000 0.02 . 1 . . . A 67 GLY HA3 . 19197 1 4 . 1 1 67 67 GLY C C 13 174.410 0.30 . 1 . . . A 67 GLY C . 19197 1 5 . 1 1 67 67 GLY CA C 13 45.770 0.30 . 1 . . . A 67 GLY CA . 19197 1 6 . 1 1 67 67 GLY N N 15 113.075 0.30 . 1 . . . A 67 GLY N . 19197 1 7 . 1 1 68 68 GLN H H 1 7.541 0.02 . 1 . . . A 68 GLN H . 19197 1 8 . 1 1 68 68 GLN HA H 1 4.410 0.02 . 1 . . . A 68 GLN HA . 19197 1 9 . 1 1 68 68 GLN HB2 H 1 1.861 0.02 . 2 . . . A 68 GLN HB2 . 19197 1 10 . 1 1 68 68 GLN HG2 H 1 2.520 0.02 . 1 . . . A 68 GLN HG2 . 19197 1 11 . 1 1 68 68 GLN CA C 13 54.661 0.30 . 1 . . . A 68 GLN CA . 19197 1 12 . 1 1 68 68 GLN CB C 13 29.902 0.30 . 1 . . . A 68 GLN CB . 19197 1 13 . 1 1 68 68 GLN CG C 13 33.278 0.30 . 1 . . . A 68 GLN CG . 19197 1 14 . 1 1 68 68 GLN N N 15 117.838 0.30 . 1 . . . A 68 GLN N . 19197 1 15 . 1 1 69 69 ASP H H 1 8.592 0.02 . 1 . . . A 69 ASP H . 19197 1 16 . 1 1 69 69 ASP HA H 1 4.720 0.02 . 1 . . . A 69 ASP HA . 19197 1 17 . 1 1 69 69 ASP HB2 H 1 2.931 0.02 . 2 . . . A 69 ASP HB2 . 19197 1 18 . 1 1 69 69 ASP HB3 H 1 2.720 0.02 . 2 . . . A 69 ASP HB3 . 19197 1 19 . 1 1 69 69 ASP C C 13 176.940 0.30 . 1 . . . A 69 ASP C . 19197 1 20 . 1 1 69 69 ASP CA C 13 53.310 0.30 . 1 . . . A 69 ASP CA . 19197 1 21 . 1 1 69 69 ASP CB C 13 42.394 0.30 . 1 . . . A 69 ASP CB . 19197 1 22 . 1 1 69 69 ASP N N 15 122.499 0.30 . 1 . . . A 69 ASP N . 19197 1 23 . 1 1 70 70 LEU H H 1 8.773 0.02 . 1 . . . A 70 LEU H . 19197 1 24 . 1 1 70 70 LEU HA H 1 4.182 0.02 . 1 . . . A 70 LEU HA . 19197 1 25 . 1 1 70 70 LEU HB2 H 1 1.810 0.02 . 2 . . . A 70 LEU HB2 . 19197 1 26 . 1 1 70 70 LEU HB3 H 1 1.640 0.02 . 2 . . . A 70 LEU HB3 . 19197 1 27 . 1 1 70 70 LEU HG H 1 1.630 0.02 . 1 . . . A 70 LEU HG . 19197 1 28 . 1 1 70 70 LEU HD11 H 1 0.920 0.02 . 2 . . . A 70 LEU HD11 . 19197 1 29 . 1 1 70 70 LEU HD12 H 1 0.920 0.02 . 2 . . . A 70 LEU HD12 . 19197 1 30 . 1 1 70 70 LEU HD13 H 1 0.920 0.02 . 2 . . . A 70 LEU HD13 . 19197 1 31 . 1 1 70 70 LEU HD21 H 1 0.840 0.02 . 2 . . . A 70 LEU HD21 . 19197 1 32 . 1 1 70 70 LEU HD22 H 1 0.840 0.02 . 2 . . . A 70 LEU HD22 . 19197 1 33 . 1 1 70 70 LEU HD23 H 1 0.840 0.02 . 2 . . . A 70 LEU HD23 . 19197 1 34 . 1 1 70 70 LEU C C 13 176.300 0.30 . 1 . . . A 70 LEU C . 19197 1 35 . 1 1 70 70 LEU CA C 13 57.024 0.30 . 1 . . . A 70 LEU CA . 19197 1 36 . 1 1 70 70 LEU CB C 13 41.719 0.30 . 1 . . . A 70 LEU CB . 19197 1 37 . 1 1 70 70 LEU CG C 13 25.625 0.30 . 1 . . . A 70 LEU CG . 19197 1 38 . 1 1 70 70 LEU CD1 C 13 23.825 0.30 . 1 . . . A 70 LEU CD1 . 19197 1 39 . 1 1 70 70 LEU CD2 C 13 21.912 0.30 . 1 . . . A 70 LEU CD2 . 19197 1 40 . 1 1 70 70 LEU N N 15 125.492 0.30 . 1 . . . A 70 LEU N . 19197 1 41 . 1 1 71 71 SER H H 1 8.622 0.02 . 1 . . . A 71 SER H . 19197 1 42 . 1 1 71 71 SER HA H 1 4.360 0.02 . 1 . . . A 71 SER HA . 19197 1 43 . 1 1 71 71 SER HB2 H 1 4.040 0.02 . 2 . . . A 71 SER HB2 . 19197 1 44 . 1 1 71 71 SER HB3 H 1 4.020 0.02 . 2 . . . A 71 SER HB3 . 19197 1 45 . 1 1 71 71 SER C C 13 174.400 0.30 . 1 . . . A 71 SER C . 19197 1 46 . 1 1 71 71 SER CA C 13 58.712 0.30 . 1 . . . A 71 SER CA . 19197 1 47 . 1 1 71 71 SER CB C 13 64.114 0.30 . 1 . . . A 71 SER CB . 19197 1 48 . 1 1 71 71 SER N N 15 112.915 0.30 . 1 . . . A 71 SER N . 19197 1 49 . 1 1 72 72 ASP H H 1 7.336 0.02 . 1 . . . A 72 ASP H . 19197 1 50 . 1 1 72 72 ASP HA H 1 4.520 0.02 . 1 . . . A 72 ASP HA . 19197 1 51 . 1 1 72 72 ASP HB2 H 1 3.040 0.02 . 2 . . . A 72 ASP HB2 . 19197 1 52 . 1 1 72 72 ASP HB3 H 1 2.920 0.02 . 2 . . . A 72 ASP HB3 . 19197 1 53 . 1 1 72 72 ASP C C 13 178.350 0.30 . 1 . . . A 72 ASP C . 19197 1 54 . 1 1 72 72 ASP CA C 13 54.436 0.30 . 1 . . . A 72 ASP CA . 19197 1 55 . 1 1 72 72 ASP CB C 13 40.368 0.30 . 1 . . . A 72 ASP CB . 19197 1 56 . 1 1 72 72 ASP N N 15 124.071 0.30 . 1 . . . A 72 ASP N . 19197 1 57 . 1 1 73 73 ASP H H 1 8.795 0.02 . 1 . . . A 73 ASP H . 19197 1 58 . 1 1 73 73 ASP HA H 1 4.620 0.02 . 1 . . . A 73 ASP HA . 19197 1 59 . 1 1 73 73 ASP HB2 H 1 2.780 0.02 . 2 . . . A 73 ASP HB2 . 19197 1 60 . 1 1 73 73 ASP C C 13 178.210 0.30 . 1 . . . A 73 ASP C . 19197 1 61 . 1 1 73 73 ASP CA C 13 58.375 0.30 . 1 . . . A 73 ASP CA . 19197 1 62 . 1 1 73 73 ASP CB C 13 41.381 0.30 . 1 . . . A 73 ASP CB . 19197 1 63 . 1 1 73 73 ASP N N 15 128.287 0.30 . 1 . . . A 73 ASP N . 19197 1 64 . 1 1 74 74 LYS H H 1 8.728 0.02 . 1 . . . A 74 LYS H . 19197 1 65 . 1 1 74 74 LYS HA H 1 4.740 0.02 . 1 . . . A 74 LYS HA . 19197 1 66 . 1 1 74 74 LYS HB2 H 1 2.280 0.02 . 2 . . . A 74 LYS HB2 . 19197 1 67 . 1 1 74 74 LYS HB3 H 1 1.880 0.02 . 2 . . . A 74 LYS HB3 . 19197 1 68 . 1 1 74 74 LYS C C 13 177.320 0.30 . 1 . . . A 74 LYS C . 19197 1 69 . 1 1 74 74 LYS CA C 13 54.998 0.30 . 1 . . . A 74 LYS CA . 19197 1 70 . 1 1 74 74 LYS CB C 13 33.616 0.30 . 1 . . . A 74 LYS CB . 19197 1 71 . 1 1 74 74 LYS N N 15 117.169 0.30 . 1 . . . A 74 LYS N . 19197 1 72 . 1 1 75 75 ILE H H 1 8.196 0.02 . 1 . . . A 75 ILE H . 19197 1 73 . 1 1 75 75 ILE HA H 1 4.120 0.02 . 1 . . . A 75 ILE HA . 19197 1 74 . 1 1 75 75 ILE HB H 1 2.090 0.02 . 1 . . . A 75 ILE HB . 19197 1 75 . 1 1 75 75 ILE HG12 H 1 1.340 0.02 . 2 . . . A 75 ILE HG12 . 19197 1 76 . 1 1 75 75 ILE HG21 H 1 0.840 0.02 . 1 . . . A 75 ILE HG21 . 19197 1 77 . 1 1 75 75 ILE HG22 H 1 0.840 0.02 . 1 . . . A 75 ILE HG22 . 19197 1 78 . 1 1 75 75 ILE HG23 H 1 0.840 0.02 . 1 . . . A 75 ILE HG23 . 19197 1 79 . 1 1 75 75 ILE HD11 H 1 0.760 0.02 . 1 . . . A 75 ILE HD11 . 19197 1 80 . 1 1 75 75 ILE HD12 H 1 0.760 0.02 . 1 . . . A 75 ILE HD12 . 19197 1 81 . 1 1 75 75 ILE HD13 H 1 0.760 0.02 . 1 . . . A 75 ILE HD13 . 19197 1 82 . 1 1 75 75 ILE C C 13 175.620 0.30 . 1 . . . A 75 ILE C . 19197 1 83 . 1 1 75 75 ILE CA C 13 62.088 0.30 . 1 . . . A 75 ILE CA . 19197 1 84 . 1 1 75 75 ILE CB C 13 39.243 0.30 . 1 . . . A 75 ILE CB . 19197 1 85 . 1 1 75 75 ILE CG1 C 13 29.452 0.30 . 1 . . . A 75 ILE CG1 . 19197 1 86 . 1 1 75 75 ILE CG2 C 13 18.760 0.30 . 1 . . . A 75 ILE CG2 . 19197 1 87 . 1 1 75 75 ILE CD1 C 13 14.596 0.30 . 1 . . . A 75 ILE CD1 . 19197 1 88 . 1 1 75 75 ILE N N 15 119.472 0.30 . 1 . . . A 75 ILE N . 19197 1 89 . 1 1 76 76 GLY H H 1 8.632 0.02 . 1 . . . A 76 GLY H . 19197 1 90 . 1 1 76 76 GLY HA2 H 1 3.730 0.02 . 1 . . . A 76 GLY HA2 . 19197 1 91 . 1 1 76 76 GLY C C 13 174.780 0.30 . 1 . . . A 76 GLY C . 19197 1 92 . 1 1 76 76 GLY CA C 13 48.246 0.30 . 1 . . . A 76 GLY CA . 19197 1 93 . 1 1 76 76 GLY N N 15 108.770 0.30 . 1 . . . A 76 GLY N . 19197 1 94 . 1 1 77 77 LEU H H 1 7.553 0.02 . 1 . . . A 77 LEU H . 19197 1 95 . 1 1 77 77 LEU HA H 1 4.380 0.02 . 1 . . . A 77 LEU HA . 19197 1 96 . 1 1 77 77 LEU HB2 H 1 2.000 0.02 . 2 . . . A 77 LEU HB2 . 19197 1 97 . 1 1 77 77 LEU HB3 H 1 1.680 0.02 . 2 . . . A 77 LEU HB3 . 19197 1 98 . 1 1 77 77 LEU HG H 1 1.630 0.02 . 1 . . . A 77 LEU HG . 19197 1 99 . 1 1 77 77 LEU HD11 H 1 0.860 0.02 . 2 . . . A 77 LEU HD11 . 19197 1 100 . 1 1 77 77 LEU HD12 H 1 0.860 0.02 . 2 . . . A 77 LEU HD12 . 19197 1 101 . 1 1 77 77 LEU HD13 H 1 0.860 0.02 . 2 . . . A 77 LEU HD13 . 19197 1 102 . 1 1 77 77 LEU C C 13 179.100 0.30 . 1 . . . A 77 LEU C . 19197 1 103 . 1 1 77 77 LEU CA C 13 58.262 0.30 . 1 . . . A 77 LEU CA . 19197 1 104 . 1 1 77 77 LEU CB C 13 42.732 0.30 . 1 . . . A 77 LEU CB . 19197 1 105 . 1 1 77 77 LEU CG C 13 26.751 0.30 . 1 . . . A 77 LEU CG . 19197 1 106 . 1 1 77 77 LEU CD1 C 13 22.137 0.30 . 1 . . . A 77 LEU CD1 . 19197 1 107 . 1 1 77 77 LEU N N 15 120.431 0.30 . 1 . . . A 77 LEU N . 19197 1 108 . 1 1 78 78 LYS H H 1 7.986 0.02 . 1 . . . A 78 LYS H . 19197 1 109 . 1 1 78 78 LYS HA H 1 4.100 0.02 . 1 . . . A 78 LYS HA . 19197 1 110 . 1 1 78 78 LYS HB2 H 1 2.010 0.02 . 2 . . . A 78 LYS HB2 . 19197 1 111 . 1 1 78 78 LYS HG2 H 1 1.520 0.02 . 1 . . . A 78 LYS HG2 . 19197 1 112 . 1 1 78 78 LYS HD2 H 1 1.430 0.02 . 1 . . . A 78 LYS HD2 . 19197 1 113 . 1 1 78 78 LYS HE2 H 1 2.860 0.02 . 1 . . . A 78 LYS HE2 . 19197 1 114 . 1 1 78 78 LYS C C 13 179.440 0.30 . 1 . . . A 78 LYS C . 19197 1 115 . 1 1 78 78 LYS CA C 13 59.950 0.30 . 1 . . . A 78 LYS CA . 19197 1 116 . 1 1 78 78 LYS CB C 13 32.940 0.30 . 1 . . . A 78 LYS CB . 19197 1 117 . 1 1 78 78 LYS CG C 13 25.063 0.30 . 1 . . . A 78 LYS CG . 19197 1 118 . 1 1 78 78 LYS CD C 13 28.101 0.30 . 1 . . . A 78 LYS CD . 19197 1 119 . 1 1 78 78 LYS CE C 13 41.494 0.30 . 1 . . . A 78 LYS CE . 19197 1 120 . 1 1 78 78 LYS N N 15 118.942 0.30 . 1 . . . A 78 LYS N . 19197 1 121 . 1 1 79 79 VAL H H 1 8.421 0.02 . 1 . . . A 79 VAL H . 19197 1 122 . 1 1 79 79 VAL HA H 1 3.690 0.02 . 1 . . . A 79 VAL HA . 19197 1 123 . 1 1 79 79 VAL HB H 1 2.276 0.02 . 1 . . . A 79 VAL HB . 19197 1 124 . 1 1 79 79 VAL HG11 H 1 0.840 0.02 . 2 . . . A 79 VAL HG11 . 19197 1 125 . 1 1 79 79 VAL HG12 H 1 0.840 0.02 . 2 . . . A 79 VAL HG12 . 19197 1 126 . 1 1 79 79 VAL HG13 H 1 0.840 0.02 . 2 . . . A 79 VAL HG13 . 19197 1 127 . 1 1 79 79 VAL HG21 H 1 0.790 0.02 . 2 . . . A 79 VAL HG21 . 19197 1 128 . 1 1 79 79 VAL HG22 H 1 0.790 0.02 . 2 . . . A 79 VAL HG22 . 19197 1 129 . 1 1 79 79 VAL HG23 H 1 0.790 0.02 . 2 . . . A 79 VAL HG23 . 19197 1 130 . 1 1 79 79 VAL C C 13 175.280 0.30 . 1 . . . A 79 VAL C . 19197 1 131 . 1 1 79 79 VAL CA C 13 66.590 0.30 . 1 . . . A 79 VAL CA . 19197 1 132 . 1 1 79 79 VAL CB C 13 33.503 0.30 . 1 . . . A 79 VAL CB . 19197 1 133 . 1 1 79 79 VAL CG1 C 13 23.487 0.30 . 1 . . . A 79 VAL CG1 . 19197 1 134 . 1 1 79 79 VAL CG2 C 13 22.137 0.30 . 1 . . . A 79 VAL CG2 . 19197 1 135 . 1 1 79 79 VAL N N 15 118.826 0.30 . 1 . . . A 79 VAL N . 19197 1 136 . 1 1 80 80 LEU H H 1 8.285 0.02 . 1 . . . A 80 LEU H . 19197 1 137 . 1 1 80 80 LEU HA H 1 3.960 0.02 . 1 . . . A 80 LEU HA . 19197 1 138 . 1 1 80 80 LEU HB2 H 1 2.090 0.02 . 2 . . . A 80 LEU HB2 . 19197 1 139 . 1 1 80 80 LEU HB3 H 1 1.830 0.02 . 2 . . . A 80 LEU HB3 . 19197 1 140 . 1 1 80 80 LEU HG H 1 1.630 0.02 . 1 . . . A 80 LEU HG . 19197 1 141 . 1 1 80 80 LEU HD11 H 1 0.860 0.02 . 2 . . . A 80 LEU HD11 . 19197 1 142 . 1 1 80 80 LEU HD12 H 1 0.860 0.02 . 2 . . . A 80 LEU HD12 . 19197 1 143 . 1 1 80 80 LEU HD13 H 1 0.860 0.02 . 2 . . . A 80 LEU HD13 . 19197 1 144 . 1 1 80 80 LEU HD21 H 1 0.840 0.02 . 2 . . . A 80 LEU HD21 . 19197 1 145 . 1 1 80 80 LEU HD22 H 1 0.840 0.02 . 2 . . . A 80 LEU HD22 . 19197 1 146 . 1 1 80 80 LEU HD23 H 1 0.840 0.02 . 2 . . . A 80 LEU HD23 . 19197 1 147 . 1 1 80 80 LEU C C 13 177.680 0.30 . 1 . . . A 80 LEU C . 19197 1 148 . 1 1 80 80 LEU CA C 13 59.838 0.30 . 1 . . . A 80 LEU CA . 19197 1 149 . 1 1 80 80 LEU CB C 13 42.169 0.30 . 1 . . . A 80 LEU CB . 19197 1 150 . 1 1 80 80 LEU CG C 13 29.452 0.30 . 1 . . . A 80 LEU CG . 19197 1 151 . 1 1 80 80 LEU CD1 C 13 26.976 0.30 . 1 . . . A 80 LEU CD1 . 19197 1 152 . 1 1 80 80 LEU CD2 C 13 24.387 0.30 . 1 . . . A 80 LEU CD2 . 19197 1 153 . 1 1 80 80 LEU N N 15 119.941 0.30 . 1 . . . A 80 LEU N . 19197 1 154 . 1 1 81 81 PHE H H 1 8.378 0.02 . 1 . . . A 81 PHE H . 19197 1 155 . 1 1 81 81 PHE HA H 1 4.120 0.02 . 1 . . . A 81 PHE HA . 19197 1 156 . 1 1 81 81 PHE HB2 H 1 3.120 0.02 . 2 . . . A 81 PHE HB2 . 19197 1 157 . 1 1 81 81 PHE C C 13 176.900 0.30 . 1 . . . A 81 PHE C . 19197 1 158 . 1 1 81 81 PHE CA C 13 63.777 0.30 . 1 . . . A 81 PHE CA . 19197 1 159 . 1 1 81 81 PHE CB C 13 39.243 0.30 . 1 . . . A 81 PHE CB . 19197 1 160 . 1 1 81 81 PHE N N 15 117.668 0.30 . 1 . . . A 81 PHE N . 19197 1 161 . 1 1 82 82 LYS H H 1 7.193 0.02 . 1 . . . A 82 LYS H . 19197 1 162 . 1 1 82 82 LYS HA H 1 4.060 0.02 . 1 . . . A 82 LYS HA . 19197 1 163 . 1 1 82 82 LYS HB2 H 1 2.210 0.02 . 2 . . . A 82 LYS HB2 . 19197 1 164 . 1 1 82 82 LYS HG2 H 1 1.410 0.02 . 1 . . . A 82 LYS HG2 . 19197 1 165 . 1 1 82 82 LYS HD2 H 1 1.590 0.02 . 1 . . . A 82 LYS HD2 . 19197 1 166 . 1 1 82 82 LYS HE2 H 1 2.760 0.02 . 1 . . . A 82 LYS HE2 . 19197 1 167 . 1 1 82 82 LYS C C 13 179.290 0.30 . 1 . . . A 82 LYS C . 19197 1 168 . 1 1 82 82 LYS CA C 13 57.924 0.30 . 1 . . . A 82 LYS CA . 19197 1 169 . 1 1 82 82 LYS CB C 13 32.040 0.30 . 1 . . . A 82 LYS CB . 19197 1 170 . 1 1 82 82 LYS CG C 13 25.288 0.30 . 1 . . . A 82 LYS CG . 19197 1 171 . 1 1 82 82 LYS CD C 13 29.227 0.30 . 1 . . . A 82 LYS CD . 19197 1 172 . 1 1 82 82 LYS CE C 13 42.056 0.30 . 1 . . . A 82 LYS CE . 19197 1 173 . 1 1 82 82 LYS N N 15 115.480 0.30 . 1 . . . A 82 LYS N . 19197 1 174 . 1 1 83 83 LEU H H 1 7.820 0.02 . 1 . . . A 83 LEU H . 19197 1 175 . 1 1 83 83 LEU HA H 1 4.080 0.02 . 1 . . . A 83 LEU HA . 19197 1 176 . 1 1 83 83 LEU HB2 H 1 1.930 0.02 . 2 . . . A 83 LEU HB2 . 19197 1 177 . 1 1 83 83 LEU HB3 H 1 1.540 0.02 . 2 . . . A 83 LEU HB3 . 19197 1 178 . 1 1 83 83 LEU HG H 1 1.680 0.02 . 1 . . . A 83 LEU HG . 19197 1 179 . 1 1 83 83 LEU HD11 H 1 0.900 0.02 . 2 . . . A 83 LEU HD11 . 19197 1 180 . 1 1 83 83 LEU HD12 H 1 0.900 0.02 . 2 . . . A 83 LEU HD12 . 19197 1 181 . 1 1 83 83 LEU HD13 H 1 0.900 0.02 . 2 . . . A 83 LEU HD13 . 19197 1 182 . 1 1 83 83 LEU HD21 H 1 0.860 0.02 . 2 . . . A 83 LEU HD21 . 19197 1 183 . 1 1 83 83 LEU HD22 H 1 0.860 0.02 . 2 . . . A 83 LEU HD22 . 19197 1 184 . 1 1 83 83 LEU HD23 H 1 0.860 0.02 . 2 . . . A 83 LEU HD23 . 19197 1 185 . 1 1 83 83 LEU C C 13 179.200 0.30 . 1 . . . A 83 LEU C . 19197 1 186 . 1 1 83 83 LEU CA C 13 56.912 0.30 . 1 . . . A 83 LEU CA . 19197 1 187 . 1 1 83 83 LEU CB C 13 41.268 0.30 . 1 . . . A 83 LEU CB . 19197 1 188 . 1 1 83 83 LEU CG C 13 26.076 0.30 . 1 . . . A 83 LEU CG . 19197 1 189 . 1 1 83 83 LEU CD1 C 13 23.262 0.30 . 1 . . . A 83 LEU CD1 . 19197 1 190 . 1 1 83 83 LEU CD2 C 13 21.574 0.30 . 1 . . . A 83 LEU CD2 . 19197 1 191 . 1 1 83 83 LEU N N 15 117.939 0.30 . 1 . . . A 83 LEU N . 19197 1 192 . 1 1 84 84 MET H H 1 7.235 0.02 . 1 . . . A 84 MET H . 19197 1 193 . 1 1 84 84 MET HA H 1 3.650 0.02 . 1 . . . A 84 MET HA . 19197 1 194 . 1 1 84 84 MET HB2 H 1 1.460 0.02 . 2 . . . A 84 MET HB2 . 19197 1 195 . 1 1 84 84 MET HG2 H 1 2.430 0.02 . 1 . . . A 84 MET HG2 . 19197 1 196 . 1 1 84 84 MET HE1 H 1 1.920 0.02 . 1 . . . A 84 MET HE1 . 19197 1 197 . 1 1 84 84 MET HE2 H 1 1.920 0.02 . 1 . . . A 84 MET HE2 . 19197 1 198 . 1 1 84 84 MET HE3 H 1 1.920 0.02 . 1 . . . A 84 MET HE3 . 19197 1 199 . 1 1 84 84 MET C C 13 177.300 0.30 . 1 . . . A 84 MET C . 19197 1 200 . 1 1 84 84 MET CA C 13 56.011 0.30 . 1 . . . A 84 MET CA . 19197 1 201 . 1 1 84 84 MET CB C 13 33.728 0.30 . 1 . . . A 84 MET CB . 19197 1 202 . 1 1 84 84 MET CG C 13 31.027 0.30 . 1 . . . A 84 MET CG . 19197 1 203 . 1 1 84 84 MET CE C 13 18.198 0.30 . 1 . . . A 84 MET CE . 19197 1 204 . 1 1 84 84 MET N N 15 115.860 0.30 . 1 . . . A 84 MET N . 19197 1 205 . 1 1 85 85 ASP H H 1 7.355 0.02 . 1 . . . A 85 ASP H . 19197 1 206 . 1 1 85 85 ASP HA H 1 4.490 0.02 . 1 . . . A 85 ASP HA . 19197 1 207 . 1 1 85 85 ASP HB2 H 1 2.060 0.02 . 2 . . . A 85 ASP HB2 . 19197 1 208 . 1 1 85 85 ASP HB3 H 1 1.810 0.02 . 2 . . . A 85 ASP HB3 . 19197 1 209 . 1 1 85 85 ASP C C 13 178.260 0.30 . 1 . . . A 85 ASP C . 19197 1 210 . 1 1 85 85 ASP CA C 13 52.523 0.30 . 1 . . . A 85 ASP CA . 19197 1 211 . 1 1 85 85 ASP CB C 13 38.342 0.30 . 1 . . . A 85 ASP CB . 19197 1 212 . 1 1 85 85 ASP N N 15 119.176 0.30 . 1 . . . A 85 ASP N . 19197 1 213 . 1 1 86 86 VAL H H 1 7.643 0.02 . 1 . . . A 86 VAL H . 19197 1 214 . 1 1 86 86 VAL HA H 1 3.800 0.02 . 1 . . . A 86 VAL HA . 19197 1 215 . 1 1 86 86 VAL HB H 1 2.410 0.02 . 1 . . . A 86 VAL HB . 19197 1 216 . 1 1 86 86 VAL HG11 H 1 0.890 0.02 . 2 . . . A 86 VAL HG11 . 19197 1 217 . 1 1 86 86 VAL HG12 H 1 0.890 0.02 . 2 . . . A 86 VAL HG12 . 19197 1 218 . 1 1 86 86 VAL HG13 H 1 0.890 0.02 . 2 . . . A 86 VAL HG13 . 19197 1 219 . 1 1 86 86 VAL HG21 H 1 0.850 0.02 . 2 . . . A 86 VAL HG21 . 19197 1 220 . 1 1 86 86 VAL HG22 H 1 0.850 0.02 . 2 . . . A 86 VAL HG22 . 19197 1 221 . 1 1 86 86 VAL HG23 H 1 0.850 0.02 . 2 . . . A 86 VAL HG23 . 19197 1 222 . 1 1 86 86 VAL C C 13 177.600 0.30 . 1 . . . A 86 VAL C . 19197 1 223 . 1 1 86 86 VAL CA C 13 65.690 0.30 . 1 . . . A 86 VAL CA . 19197 1 224 . 1 1 86 86 VAL CB C 13 32.040 0.30 . 1 . . . A 86 VAL CB . 19197 1 225 . 1 1 86 86 VAL CG1 C 13 21.799 0.30 . 1 . . . A 86 VAL CG1 . 19197 1 226 . 1 1 86 86 VAL CG2 C 13 20.899 0.30 . 1 . . . A 86 VAL CG2 . 19197 1 227 . 1 1 86 86 VAL N N 15 122.922 0.30 . 1 . . . A 86 VAL N . 19197 1 228 . 1 1 87 87 ASP H H 1 7.649 0.02 . 1 . . . A 87 ASP H . 19197 1 229 . 1 1 87 87 ASP HA H 1 4.620 0.02 . 1 . . . A 87 ASP HA . 19197 1 230 . 1 1 87 87 ASP HB2 H 1 3.210 0.02 . 2 . . . A 87 ASP HB2 . 19197 1 231 . 1 1 87 87 ASP C C 13 177.810 0.30 . 1 . . . A 87 ASP C . 19197 1 232 . 1 1 87 87 ASP CA C 13 52.973 0.30 . 1 . . . A 87 ASP CA . 19197 1 233 . 1 1 87 87 ASP CB C 13 39.580 0.30 . 1 . . . A 87 ASP CB . 19197 1 234 . 1 1 87 87 ASP N N 15 115.678 0.30 . 1 . . . A 87 ASP N . 19197 1 235 . 1 1 88 88 GLY H H 1 7.591 0.02 . 1 . . . A 88 GLY H . 19197 1 236 . 1 1 88 88 GLY HA2 H 1 3.880 0.02 . 1 . . . A 88 GLY HA2 . 19197 1 237 . 1 1 88 88 GLY HA3 H 1 4.120 0.02 . 1 . . . A 88 GLY HA3 . 19197 1 238 . 1 1 88 88 GLY C C 13 174.860 0.30 . 1 . . . A 88 GLY C . 19197 1 239 . 1 1 88 88 GLY CA C 13 47.458 0.30 . 1 . . . A 88 GLY CA . 19197 1 240 . 1 1 88 88 GLY N N 15 108.707 0.30 . 1 . . . A 88 GLY N . 19197 1 241 . 1 1 89 89 ASP H H 1 8.023 0.02 . 1 . . . A 89 ASP H . 19197 1 242 . 1 1 89 89 ASP HA H 1 4.462 0.02 . 1 . . . A 89 ASP HA . 19197 1 243 . 1 1 89 89 ASP HB2 H 1 2.980 0.02 . 2 . . . A 89 ASP HB2 . 19197 1 244 . 1 1 89 89 ASP HB3 H 1 2.400 0.02 . 2 . . . A 89 ASP HB3 . 19197 1 245 . 1 1 89 89 ASP C C 13 177.780 0.30 . 1 . . . A 89 ASP C . 19197 1 246 . 1 1 89 89 ASP CA C 13 51.847 0.30 . 1 . . . A 89 ASP CA . 19197 1 247 . 1 1 89 89 ASP CB C 13 40.031 0.30 . 1 . . . A 89 ASP CB . 19197 1 248 . 1 1 89 89 ASP N N 15 119.699 0.30 . 1 . . . A 89 ASP N . 19197 1 249 . 1 1 90 90 GLY H H 1 10.547 0.02 . 1 . . . A 90 GLY H . 19197 1 250 . 1 1 90 90 GLY HA2 H 1 4.120 0.02 . 1 . . . A 90 GLY HA2 . 19197 1 251 . 1 1 90 90 GLY HA3 H 1 3.740 0.02 . 1 . . . A 90 GLY HA3 . 19197 1 252 . 1 1 90 90 GLY C C 13 174.210 0.30 . 1 . . . A 90 GLY C . 19197 1 253 . 1 1 90 90 GLY CA C 13 47.571 0.30 . 1 . . . A 90 GLY CA . 19197 1 254 . 1 1 90 90 GLY N N 15 113.310 0.30 . 1 . . . A 90 GLY N . 19197 1 255 . 1 1 91 91 LYS H H 1 7.900 0.02 . 1 . . . A 91 LYS H . 19197 1 256 . 1 1 91 91 LYS HA H 1 4.470 0.02 . 1 . . . A 91 LYS HA . 19197 1 257 . 1 1 91 91 LYS HB2 H 1 1.690 0.02 . 2 . . . A 91 LYS HB2 . 19197 1 258 . 1 1 91 91 LYS HG2 H 1 1.390 0.02 . 1 . . . A 91 LYS HG2 . 19197 1 259 . 1 1 91 91 LYS HD2 H 1 1.562 0.02 . 1 . . . A 91 LYS HD2 . 19197 1 260 . 1 1 91 91 LYS C C 13 174.360 0.30 . 1 . . . A 91 LYS C . 19197 1 261 . 1 1 91 91 LYS CA C 13 54.661 0.30 . 1 . . . A 91 LYS CA . 19197 1 262 . 1 1 91 91 LYS CB C 13 42.056 0.30 . 1 . . . A 91 LYS CB . 19197 1 263 . 1 1 91 91 LYS CG C 13 24.162 0.30 . 1 . . . A 91 LYS CG . 19197 1 264 . 1 1 91 91 LYS CD C 13 28.889 0.30 . 1 . . . A 91 LYS CD . 19197 1 265 . 1 1 91 91 LYS N N 15 118.427 0.30 . 1 . . . A 91 LYS N . 19197 1 266 . 1 1 92 92 LEU H H 1 9.473 0.02 . 1 . . . A 92 LEU H . 19197 1 267 . 1 1 92 92 LEU HA H 1 5.460 0.02 . 1 . . . A 92 LEU HA . 19197 1 268 . 1 1 92 92 LEU HB2 H 1 1.710 0.02 . 2 . . . A 92 LEU HB2 . 19197 1 269 . 1 1 92 92 LEU HB3 H 1 1.410 0.02 . 2 . . . A 92 LEU HB3 . 19197 1 270 . 1 1 92 92 LEU HG H 1 1.480 0.02 . 1 . . . A 92 LEU HG . 19197 1 271 . 1 1 92 92 LEU HD11 H 1 0.750 0.02 . 2 . . . A 92 LEU HD11 . 19197 1 272 . 1 1 92 92 LEU HD12 H 1 0.750 0.02 . 2 . . . A 92 LEU HD12 . 19197 1 273 . 1 1 92 92 LEU HD13 H 1 0.750 0.02 . 2 . . . A 92 LEU HD13 . 19197 1 274 . 1 1 92 92 LEU HD21 H 1 0.720 0.02 . 2 . . . A 92 LEU HD21 . 19197 1 275 . 1 1 92 92 LEU HD22 H 1 0.720 0.02 . 2 . . . A 92 LEU HD22 . 19197 1 276 . 1 1 92 92 LEU HD23 H 1 0.720 0.02 . 2 . . . A 92 LEU HD23 . 19197 1 277 . 1 1 92 92 LEU C C 13 177.570 0.30 . 1 . . . A 92 LEU C . 19197 1 278 . 1 1 92 92 LEU CA C 13 53.198 0.30 . 1 . . . A 92 LEU CA . 19197 1 279 . 1 1 92 92 LEU CB C 13 42.844 0.30 . 1 . . . A 92 LEU CB . 19197 1 280 . 1 1 92 92 LEU CG C 13 25.513 0.30 . 1 . . . A 92 LEU CG . 19197 1 281 . 1 1 92 92 LEU CD1 C 13 22.699 0.30 . 1 . . . A 92 LEU CD1 . 19197 1 282 . 1 1 92 92 LEU CD2 C 13 20.674 0.30 . 1 . . . A 92 LEU CD2 . 19197 1 283 . 1 1 92 92 LEU N N 15 124.021 0.30 . 1 . . . A 92 LEU N . 19197 1 284 . 1 1 93 93 THR H H 1 8.520 0.02 . 1 . . . A 93 THR H . 19197 1 285 . 1 1 93 93 THR HA H 1 4.820 0.02 . 1 . . . A 93 THR HA . 19197 1 286 . 1 1 93 93 THR HB H 1 4.460 0.02 . 1 . . . A 93 THR HB . 19197 1 287 . 1 1 93 93 THR HG1 H 1 5.360 0.02 . 1 . . . A 93 THR HG1 . 19197 1 288 . 1 1 93 93 THR HG21 H 1 1.320 0.02 . 1 . . . A 93 THR HG21 . 19197 1 289 . 1 1 93 93 THR HG22 H 1 1.320 0.02 . 1 . . . A 93 THR HG22 . 19197 1 290 . 1 1 93 93 THR HG23 H 1 1.320 0.02 . 1 . . . A 93 THR HG23 . 19197 1 291 . 1 1 93 93 THR C C 13 175.360 0.30 . 1 . . . A 93 THR C . 19197 1 292 . 1 1 93 93 THR CA C 13 66.703 0.30 . 1 . . . A 93 THR CA . 19197 1 293 . 1 1 93 93 THR CB C 13 71.767 0.30 . 1 . . . A 93 THR CB . 19197 1 294 . 1 1 93 93 THR CG2 C 13 22.474 0.30 . 1 . . . A 93 THR CG2 . 19197 1 295 . 1 1 93 93 THR N N 15 113.350 0.30 . 1 . . . A 93 THR N . 19197 1 296 . 1 1 94 94 LYS H H 1 9.155 0.02 . 1 . . . A 94 LYS H . 19197 1 297 . 1 1 94 94 LYS HA H 1 4.350 0.02 . 1 . . . A 94 LYS HA . 19197 1 298 . 1 1 94 94 LYS HB2 H 1 1.950 0.02 . 2 . . . A 94 LYS HB2 . 19197 1 299 . 1 1 94 94 LYS HG2 H 1 1.420 0.02 . 1 . . . A 94 LYS HG2 . 19197 1 300 . 1 1 94 94 LYS HD3 H 1 1.590 0.02 . 1 . . . A 94 LYS HD3 . 19197 1 301 . 1 1 94 94 LYS C C 13 174.423 0.30 . 1 . . . A 94 LYS C . 19197 1 302 . 1 1 94 94 LYS CA C 13 59.838 0.30 . 1 . . . A 94 LYS CA . 19197 1 303 . 1 1 94 94 LYS CB C 13 42.281 0.30 . 1 . . . A 94 LYS CB . 19197 1 304 . 1 1 94 94 LYS CG C 13 25.400 0.30 . 1 . . . A 94 LYS CG . 19197 1 305 . 1 1 94 94 LYS CD C 13 29.452 0.30 . 1 . . . A 94 LYS CD . 19197 1 306 . 1 1 94 94 LYS N N 15 121.340 0.30 . 1 . . . A 94 LYS N . 19197 1 307 . 1 1 95 95 GLU H H 1 8.571 0.02 . 1 . . . A 95 GLU H . 19197 1 308 . 1 1 95 95 GLU HA H 1 4.230 0.02 . 1 . . . A 95 GLU HA . 19197 1 309 . 1 1 95 95 GLU HB2 H 1 2.100 0.02 . 2 . . . A 95 GLU HB2 . 19197 1 310 . 1 1 95 95 GLU HB3 H 1 2.030 0.02 . 2 . . . A 95 GLU HB3 . 19197 1 311 . 1 1 95 95 GLU HG2 H 1 2.210 0.02 . 1 . . . A 95 GLU HG2 . 19197 1 312 . 1 1 95 95 GLU C C 13 179.560 0.30 . 1 . . . A 95 GLU C . 19197 1 313 . 1 1 95 95 GLU CA C 13 60.400 0.30 . 1 . . . A 95 GLU CA . 19197 1 314 . 1 1 95 95 GLU CB C 13 29.452 0.30 . 1 . . . A 95 GLU CB . 19197 1 315 . 1 1 95 95 GLU CG C 13 36.767 0.30 . 1 . . . A 95 GLU CG . 19197 1 316 . 1 1 95 95 GLU N N 15 119.826 0.30 . 1 . . . A 95 GLU N . 19197 1 317 . 1 1 96 96 GLU H H 1 7.881 0.02 . 1 . . . A 96 GLU H . 19197 1 318 . 1 1 96 96 GLU HA H 1 4.080 0.02 . 1 . . . A 96 GLU HA . 19197 1 319 . 1 1 96 96 GLU HB2 H 1 2.290 0.02 . 2 . . . A 96 GLU HB2 . 19197 1 320 . 1 1 96 96 GLU HB3 H 1 2.180 0.02 . 2 . . . A 96 GLU HB3 . 19197 1 321 . 1 1 96 96 GLU HG2 H 1 2.460 0.02 . 1 . . . A 96 GLU HG2 . 19197 1 322 . 1 1 96 96 GLU C C 13 180.250 0.30 . 1 . . . A 96 GLU C . 19197 1 323 . 1 1 96 96 GLU CA C 13 59.950 0.30 . 1 . . . A 96 GLU CA . 19197 1 324 . 1 1 96 96 GLU CB C 13 30.127 0.30 . 1 . . . A 96 GLU CB . 19197 1 325 . 1 1 96 96 GLU CG C 13 33.841 0.30 . 1 . . . A 96 GLU CG . 19197 1 326 . 1 1 96 96 GLU N N 15 121.545 0.30 . 1 . . . A 96 GLU N . 19197 1 327 . 1 1 97 97 VAL H H 1 8.241 0.02 . 1 . . . A 97 VAL H . 19197 1 328 . 1 1 97 97 VAL HA H 1 3.730 0.02 . 1 . . . A 97 VAL HA . 19197 1 329 . 1 1 97 97 VAL HB H 1 2.360 0.02 . 1 . . . A 97 VAL HB . 19197 1 330 . 1 1 97 97 VAL HG11 H 1 0.890 0.02 . 2 . . . A 97 VAL HG11 . 19197 1 331 . 1 1 97 97 VAL HG12 H 1 0.890 0.02 . 2 . . . A 97 VAL HG12 . 19197 1 332 . 1 1 97 97 VAL HG13 H 1 0.890 0.02 . 2 . . . A 97 VAL HG13 . 19197 1 333 . 1 1 97 97 VAL HG21 H 1 0.860 0.02 . 2 . . . A 97 VAL HG21 . 19197 1 334 . 1 1 97 97 VAL HG22 H 1 0.860 0.02 . 2 . . . A 97 VAL HG22 . 19197 1 335 . 1 1 97 97 VAL HG23 H 1 0.860 0.02 . 2 . . . A 97 VAL HG23 . 19197 1 336 . 1 1 97 97 VAL C C 13 177.850 0.30 . 1 . . . A 97 VAL C . 19197 1 337 . 1 1 97 97 VAL CA C 13 66.928 0.30 . 1 . . . A 97 VAL CA . 19197 1 338 . 1 1 97 97 VAL CB C 13 33.053 0.30 . 1 . . . A 97 VAL CB . 19197 1 339 . 1 1 97 97 VAL CG1 C 13 23.825 0.30 . 1 . . . A 97 VAL CG1 . 19197 1 340 . 1 1 97 97 VAL CG2 C 13 22.362 0.30 . 1 . . . A 97 VAL CG2 . 19197 1 341 . 1 1 97 97 VAL N N 15 119.926 0.30 . 1 . . . A 97 VAL N . 19197 1 342 . 1 1 98 98 THR H H 1 8.784 0.02 . 1 . . . A 98 THR H . 19197 1 343 . 1 1 98 98 THR HA H 1 4.330 0.02 . 1 . . . A 98 THR HA . 19197 1 344 . 1 1 98 98 THR HB H 1 3.970 0.02 . 1 . . . A 98 THR HB . 19197 1 345 . 1 1 98 98 THR HG1 H 1 5.460 0.02 . 1 . . . A 98 THR HG1 . 19197 1 346 . 1 1 98 98 THR HG21 H 1 1.340 0.02 . 1 . . . A 98 THR HG21 . 19197 1 347 . 1 1 98 98 THR HG22 H 1 1.340 0.02 . 1 . . . A 98 THR HG22 . 19197 1 348 . 1 1 98 98 THR HG23 H 1 1.340 0.02 . 1 . . . A 98 THR HG23 . 19197 1 349 . 1 1 98 98 THR C C 13 177.230 0.30 . 1 . . . A 98 THR C . 19197 1 350 . 1 1 98 98 THR CA C 13 67.040 0.30 . 1 . . . A 98 THR CA . 19197 1 351 . 1 1 98 98 THR CB C 13 68.953 0.30 . 1 . . . A 98 THR CB . 19197 1 352 . 1 1 98 98 THR CG2 C 13 21.686 0.30 . 1 . . . A 98 THR CG2 . 19197 1 353 . 1 1 98 98 THR N N 15 114.169 0.30 . 1 . . . A 98 THR N . 19197 1 354 . 1 1 99 99 SER H H 1 8.294 0.02 . 1 . . . A 99 SER H . 19197 1 355 . 1 1 99 99 SER HA H 1 4.250 0.02 . 1 . . . A 99 SER HA . 19197 1 356 . 1 1 99 99 SER HB2 H 1 4.140 0.02 . 2 . . . A 99 SER HB2 . 19197 1 357 . 1 1 99 99 SER C C 13 176.860 0.30 . 1 . . . A 99 SER C . 19197 1 358 . 1 1 99 99 SER CA C 13 61.413 0.30 . 1 . . . A 99 SER CA . 19197 1 359 . 1 1 99 99 SER CB C 13 63.101 0.30 . 1 . . . A 99 SER CB . 19197 1 360 . 1 1 99 99 SER N N 15 115.706 0.30 . 1 . . . A 99 SER N . 19197 1 361 . 1 1 100 100 PHE H H 1 7.377 0.02 . 1 . . . A 100 PHE H . 19197 1 362 . 1 1 100 100 PHE HA H 1 4.120 0.02 . 1 . . . A 100 PHE HA . 19197 1 363 . 1 1 100 100 PHE HB2 H 1 3.460 0.02 . 2 . . . A 100 PHE HB2 . 19197 1 364 . 1 1 100 100 PHE HB3 H 1 2.980 0.02 . 2 . . . A 100 PHE HB3 . 19197 1 365 . 1 1 100 100 PHE C C 13 176.640 0.30 . 1 . . . A 100 PHE C . 19197 1 366 . 1 1 100 100 PHE CA C 13 64.902 0.30 . 1 . . . A 100 PHE CA . 19197 1 367 . 1 1 100 100 PHE CB C 13 39.243 0.30 . 1 . . . A 100 PHE CB . 19197 1 368 . 1 1 100 100 PHE N N 15 122.105 0.30 . 1 . . . A 100 PHE N . 19197 1 369 . 1 1 101 101 PHE H H 1 7.755 0.02 . 1 . . . A 101 PHE H . 19197 1 370 . 1 1 101 101 PHE HA H 1 4.170 0.02 . 1 . . . A 101 PHE HA . 19197 1 371 . 1 1 101 101 PHE HB2 H 1 3.660 0.02 . 2 . . . A 101 PHE HB2 . 19197 1 372 . 1 1 101 101 PHE HB3 H 1 2.840 0.02 . 2 . . . A 101 PHE HB3 . 19197 1 373 . 1 1 101 101 PHE C C 13 178.390 0.30 . 1 . . . A 101 PHE C . 19197 1 374 . 1 1 101 101 PHE CA C 13 67.716 0.30 . 1 . . . A 101 PHE CA . 19197 1 375 . 1 1 101 101 PHE CB C 13 38.342 0.30 . 1 . . . A 101 PHE CB . 19197 1 376 . 1 1 101 101 PHE N N 15 114.654 0.30 . 1 . . . A 101 PHE N . 19197 1 377 . 1 1 102 102 LYS H H 1 8.570 0.02 . 1 . . . A 102 LYS H . 19197 1 378 . 1 1 102 102 LYS HA H 1 4.154 0.02 . 1 . . . A 102 LYS HA . 19197 1 379 . 1 1 102 102 LYS HB2 H 1 1.980 0.02 . 2 . . . A 102 LYS HB2 . 19197 1 380 . 1 1 102 102 LYS HG2 H 1 1.510 0.02 . 1 . . . A 102 LYS HG2 . 19197 1 381 . 1 1 102 102 LYS HD2 H 1 1.750 0.02 . 1 . . . A 102 LYS HD2 . 19197 1 382 . 1 1 102 102 LYS C C 13 180.360 0.30 . 1 . . . A 102 LYS C . 19197 1 383 . 1 1 102 102 LYS CA C 13 60.063 0.30 . 1 . . . A 102 LYS CA . 19197 1 384 . 1 1 102 102 LYS CB C 13 32.265 0.30 . 1 . . . A 102 LYS CB . 19197 1 385 . 1 1 102 102 LYS CG C 13 25.175 0.30 . 1 . . . A 102 LYS CG . 19197 1 386 . 1 1 102 102 LYS CD C 13 29.339 0.30 . 1 . . . A 102 LYS CD . 19197 1 387 . 1 1 102 102 LYS N N 15 120.231 0.30 . 1 . . . A 102 LYS N . 19197 1 388 . 1 1 103 103 LYS H H 1 7.551 0.02 . 1 . . . A 103 LYS H . 19197 1 389 . 1 1 103 103 LYS HA H 1 3.980 0.02 . 1 . . . A 103 LYS HA . 19197 1 390 . 1 1 103 103 LYS HB2 H 1 1.790 0.02 . 2 . . . A 103 LYS HB2 . 19197 1 391 . 1 1 103 103 LYS HB3 H 1 1.550 0.02 . 2 . . . A 103 LYS HB3 . 19197 1 392 . 1 1 103 103 LYS HG2 H 1 1.490 0.02 . 1 . . . A 103 LYS HG2 . 19197 1 393 . 1 1 103 103 LYS HD2 H 1 1.980 0.02 . 1 . . . A 103 LYS HD2 . 19197 1 394 . 1 1 103 103 LYS C C 13 177.621 0.30 . 1 . . . A 103 LYS C . 19197 1 395 . 1 1 103 103 LYS CA C 13 59.050 0.30 . 1 . . . A 103 LYS CA . 19197 1 396 . 1 1 103 103 LYS CB C 13 31.140 0.30 . 1 . . . A 103 LYS CB . 19197 1 397 . 1 1 103 103 LYS CG C 13 24.275 0.30 . 1 . . . A 103 LYS CG . 19197 1 398 . 1 1 103 103 LYS CD C 13 29.227 0.30 . 1 . . . A 103 LYS CD . 19197 1 399 . 1 1 103 103 LYS CE C 13 41.831 0.30 . 1 . . . A 103 LYS CE . 19197 1 400 . 1 1 103 103 LYS N N 15 121.298 0.30 . 1 . . . A 103 LYS N . 19197 1 401 . 1 1 104 104 HIS H H 1 6.585 0.02 . 1 . . . A 104 HIS H . 19197 1 402 . 1 1 104 104 HIS HA H 1 4.670 0.02 . 1 . . . A 104 HIS HA . 19197 1 403 . 1 1 104 104 HIS HB2 H 1 3.260 0.02 . 2 . . . A 104 HIS HB2 . 19197 1 404 . 1 1 104 104 HIS HB3 H 1 2.480 0.02 . 2 . . . A 104 HIS HB3 . 19197 1 405 . 1 1 104 104 HIS C C 13 175.069 0.30 . 1 . . . A 104 HIS C . 19197 1 406 . 1 1 104 104 HIS CA C 13 56.687 0.30 . 1 . . . A 104 HIS CA . 19197 1 407 . 1 1 104 104 HIS CB C 13 31.703 0.30 . 1 . . . A 104 HIS CB . 19197 1 408 . 1 1 104 104 HIS N N 15 114.009 0.30 . 1 . . . A 104 HIS N . 19197 1 409 . 1 1 105 105 GLY H H 1 7.737 0.02 . 1 . . . A 105 GLY H . 19197 1 410 . 1 1 105 105 GLY HA2 H 1 4.260 0.02 . 1 . . . A 105 GLY HA2 . 19197 1 411 . 1 1 105 105 GLY C C 13 174.800 0.30 . 1 . . . A 105 GLY C . 19197 1 412 . 1 1 105 105 GLY CA C 13 47.008 0.30 . 1 . . . A 105 GLY CA . 19197 1 413 . 1 1 105 105 GLY N N 15 108.817 0.30 . 1 . . . A 105 GLY N . 19197 1 414 . 1 1 106 106 ILE H H 1 7.939 0.02 . 1 . . . A 106 ILE H . 19197 1 415 . 1 1 106 106 ILE HA H 1 4.830 0.02 . 1 . . . A 106 ILE HA . 19197 1 416 . 1 1 106 106 ILE HB H 1 2.175 0.02 . 1 . . . A 106 ILE HB . 19197 1 417 . 1 1 106 106 ILE HG12 H 1 1.370 0.02 . 2 . . . A 106 ILE HG12 . 19197 1 418 . 1 1 106 106 ILE HG21 H 1 1.100 0.02 . 1 . . . A 106 ILE HG21 . 19197 1 419 . 1 1 106 106 ILE HG22 H 1 1.100 0.02 . 1 . . . A 106 ILE HG22 . 19197 1 420 . 1 1 106 106 ILE HG23 H 1 1.100 0.02 . 1 . . . A 106 ILE HG23 . 19197 1 421 . 1 1 106 106 ILE HD11 H 1 0.890 0.02 . 1 . . . A 106 ILE HD11 . 19197 1 422 . 1 1 106 106 ILE HD12 H 1 0.890 0.02 . 1 . . . A 106 ILE HD12 . 19197 1 423 . 1 1 106 106 ILE HD13 H 1 0.890 0.02 . 1 . . . A 106 ILE HD13 . 19197 1 424 . 1 1 106 106 ILE C C 13 176.270 0.30 . 1 . . . A 106 ILE C . 19197 1 425 . 1 1 106 106 ILE CA C 13 59.388 0.30 . 1 . . . A 106 ILE CA . 19197 1 426 . 1 1 106 106 ILE CB C 13 38.455 0.30 . 1 . . . A 106 ILE CB . 19197 1 427 . 1 1 106 106 ILE CG1 C 13 26.638 0.30 . 1 . . . A 106 ILE CG1 . 19197 1 428 . 1 1 106 106 ILE CG2 C 13 18.648 0.30 . 1 . . . A 106 ILE CG2 . 19197 1 429 . 1 1 106 106 ILE CD1 C 13 14.146 0.30 . 1 . . . A 106 ILE CD1 . 19197 1 430 . 1 1 106 106 ILE N N 15 116.797 0.30 . 1 . . . A 106 ILE N . 19197 1 431 . 1 1 107 107 GLU H H 1 8.578 0.02 . 1 . . . A 107 GLU H . 19197 1 432 . 1 1 107 107 GLU HA H 1 3.970 0.02 . 1 . . . A 107 GLU HA . 19197 1 433 . 1 1 107 107 GLU HB2 H 1 2.330 0.02 . 2 . . . A 107 GLU HB2 . 19197 1 434 . 1 1 107 107 GLU HG2 H 1 2.300 0.02 . 1 . . . A 107 GLU HG2 . 19197 1 435 . 1 1 107 107 GLU C C 13 178.350 0.30 . 1 . . . A 107 GLU C . 19197 1 436 . 1 1 107 107 GLU CA C 13 60.063 0.30 . 1 . . . A 107 GLU CA . 19197 1 437 . 1 1 107 107 GLU CB C 13 30.802 0.30 . 1 . . . A 107 GLU CB . 19197 1 438 . 1 1 107 107 GLU CG C 13 36.092 0.30 . 1 . . . A 107 GLU CG . 19197 1 439 . 1 1 107 107 GLU N N 15 123.176 0.30 . 1 . . . A 107 GLU N . 19197 1 440 . 1 1 108 108 LYS H H 1 8.682 0.02 . 1 . . . A 108 LYS H . 19197 1 441 . 1 1 108 108 LYS HA H 1 4.176 0.02 . 1 . . . A 108 LYS HA . 19197 1 442 . 1 1 108 108 LYS HB2 H 1 1.940 0.02 . 2 . . . A 108 LYS HB2 . 19197 1 443 . 1 1 108 108 LYS C C 13 178.580 0.30 . 1 . . . A 108 LYS C . 19197 1 444 . 1 1 108 108 LYS CA C 13 58.487 0.30 . 1 . . . A 108 LYS CA . 19197 1 445 . 1 1 108 108 LYS CB C 13 32.940 0.30 . 1 . . . A 108 LYS CB . 19197 1 446 . 1 1 108 108 LYS N N 15 117.642 0.30 . 1 . . . A 108 LYS N . 19197 1 447 . 1 1 109 109 VAL H H 1 7.819 0.02 . 1 . . . A 109 VAL H . 19197 1 448 . 1 1 109 109 VAL HA H 1 3.690 0.02 . 1 . . . A 109 VAL HA . 19197 1 449 . 1 1 109 109 VAL HB H 1 1.560 0.02 . 1 . . . A 109 VAL HB . 19197 1 450 . 1 1 109 109 VAL HG11 H 1 0.920 0.02 . 2 . . . A 109 VAL HG11 . 19197 1 451 . 1 1 109 109 VAL HG12 H 1 0.920 0.02 . 2 . . . A 109 VAL HG12 . 19197 1 452 . 1 1 109 109 VAL HG13 H 1 0.920 0.02 . 2 . . . A 109 VAL HG13 . 19197 1 453 . 1 1 109 109 VAL HG21 H 1 0.890 0.02 . 2 . . . A 109 VAL HG21 . 19197 1 454 . 1 1 109 109 VAL HG22 H 1 0.890 0.02 . 2 . . . A 109 VAL HG22 . 19197 1 455 . 1 1 109 109 VAL HG23 H 1 0.890 0.02 . 2 . . . A 109 VAL HG23 . 19197 1 456 . 1 1 109 109 VAL C C 13 177.630 0.30 . 1 . . . A 109 VAL C . 19197 1 457 . 1 1 109 109 VAL CA C 13 65.015 0.30 . 1 . . . A 109 VAL CA . 19197 1 458 . 1 1 109 109 VAL CB C 13 33.841 0.30 . 1 . . . A 109 VAL CB . 19197 1 459 . 1 1 109 109 VAL CG1 C 13 25.063 0.30 . 1 . . . A 109 VAL CG1 . 19197 1 460 . 1 1 109 109 VAL CG2 C 13 23.600 0.30 . 1 . . . A 109 VAL CG2 . 19197 1 461 . 1 1 109 109 VAL N N 15 120.354 0.30 . 1 . . . A 109 VAL N . 19197 1 462 . 1 1 110 110 ALA H H 1 7.781 0.02 . 1 . . . A 110 ALA H . 19197 1 463 . 1 1 110 110 ALA HA H 1 3.670 0.02 . 1 . . . A 110 ALA HA . 19197 1 464 . 1 1 110 110 ALA HB1 H 1 1.620 0.02 . 1 . . . A 110 ALA HB1 . 19197 1 465 . 1 1 110 110 ALA HB2 H 1 1.620 0.02 . 1 . . . A 110 ALA HB2 . 19197 1 466 . 1 1 110 110 ALA HB3 H 1 1.620 0.02 . 1 . . . A 110 ALA HB3 . 19197 1 467 . 1 1 110 110 ALA C C 13 178.890 0.30 . 1 . . . A 110 ALA C . 19197 1 468 . 1 1 110 110 ALA CA C 13 55.786 0.30 . 1 . . . A 110 ALA CA . 19197 1 469 . 1 1 110 110 ALA CB C 13 19.211 0.30 . 1 . . . A 110 ALA CB . 19197 1 470 . 1 1 110 110 ALA N N 15 121.172 0.30 . 1 . . . A 110 ALA N . 19197 1 471 . 1 1 111 111 GLU H H 1 7.502 0.02 . 1 . . . A 111 GLU H . 19197 1 472 . 1 1 111 111 GLU HA H 1 3.990 0.02 . 1 . . . A 111 GLU HA . 19197 1 473 . 1 1 111 111 GLU HB2 H 1 2.480 0.02 . 2 . . . A 111 GLU HB2 . 19197 1 474 . 1 1 111 111 GLU HB3 H 1 2.050 0.02 . 2 . . . A 111 GLU HB3 . 19197 1 475 . 1 1 111 111 GLU HG2 H 1 2.350 0.02 . 1 . . . A 111 GLU HG2 . 19197 1 476 . 1 1 111 111 GLU C C 13 178.930 0.30 . 1 . . . A 111 GLU C . 19197 1 477 . 1 1 111 111 GLU CA C 13 59.050 0.30 . 1 . . . A 111 GLU CA . 19197 1 478 . 1 1 111 111 GLU CB C 13 28.326 0.30 . 1 . . . A 111 GLU CB . 19197 1 479 . 1 1 111 111 GLU CG C 13 36.204 0.30 . 1 . . . A 111 GLU CG . 19197 1 480 . 1 1 111 111 GLU N N 15 114.497 0.30 . 1 . . . A 111 GLU N . 19197 1 481 . 1 1 112 112 GLN H H 1 7.078 0.02 . 1 . . . A 112 GLN H . 19197 1 482 . 1 1 112 112 GLN HA H 1 4.120 0.02 . 1 . . . A 112 GLN HA . 19197 1 483 . 1 1 112 112 GLN HB2 H 1 2.560 0.02 . 2 . . . A 112 GLN HB2 . 19197 1 484 . 1 1 112 112 GLN HG2 H 1 2.360 0.02 . 1 . . . A 112 GLN HG2 . 19197 1 485 . 1 1 112 112 GLN CA C 13 58.262 0.30 . 1 . . . A 112 GLN CA . 19197 1 486 . 1 1 112 112 GLN CB C 13 29.114 0.30 . 1 . . . A 112 GLN CB . 19197 1 487 . 1 1 112 112 GLN CG C 13 33.503 0.30 . 1 . . . A 112 GLN CG . 19197 1 488 . 1 1 112 112 GLN N N 15 117.169 0.30 . 1 . . . A 112 GLN N . 19197 1 489 . 1 1 113 113 VAL H H 1 7.682 0.02 . 1 . . . A 113 VAL H . 19197 1 490 . 1 1 113 113 VAL HA H 1 3.460 0.02 . 1 . . . A 113 VAL HA . 19197 1 491 . 1 1 113 113 VAL HB H 1 2.010 0.02 . 1 . . . A 113 VAL HB . 19197 1 492 . 1 1 113 113 VAL HG11 H 1 0.890 0.02 . 2 . . . A 113 VAL HG11 . 19197 1 493 . 1 1 113 113 VAL HG12 H 1 0.890 0.02 . 2 . . . A 113 VAL HG12 . 19197 1 494 . 1 1 113 113 VAL HG13 H 1 0.890 0.02 . 2 . . . A 113 VAL HG13 . 19197 1 495 . 1 1 113 113 VAL HG21 H 1 0.870 0.02 . 2 . . . A 113 VAL HG21 . 19197 1 496 . 1 1 113 113 VAL HG22 H 1 0.870 0.02 . 2 . . . A 113 VAL HG22 . 19197 1 497 . 1 1 113 113 VAL HG23 H 1 0.870 0.02 . 2 . . . A 113 VAL HG23 . 19197 1 498 . 1 1 113 113 VAL C C 13 177.560 0.30 . 1 . . . A 113 VAL C . 19197 1 499 . 1 1 113 113 VAL CA C 13 66.027 0.30 . 1 . . . A 113 VAL CA . 19197 1 500 . 1 1 113 113 VAL CB C 13 31.027 0.30 . 1 . . . A 113 VAL CB . 19197 1 501 . 1 1 113 113 VAL CG1 C 13 23.600 0.30 . 1 . . . A 113 VAL CG1 . 19197 1 502 . 1 1 113 113 VAL CG2 C 13 22.249 0.30 . 1 . . . A 113 VAL CG2 . 19197 1 503 . 1 1 113 113 VAL N N 15 120.237 0.30 . 1 . . . A 113 VAL N . 19197 1 504 . 1 1 114 114 MET H H 1 7.597 0.02 . 1 . . . A 114 MET H . 19197 1 505 . 1 1 114 114 MET HA H 1 4.560 0.02 . 1 . . . A 114 MET HA . 19197 1 506 . 1 1 114 114 MET HB2 H 1 2.320 0.02 . 2 . . . A 114 MET HB2 . 19197 1 507 . 1 1 114 114 MET HB3 H 1 2.180 0.02 . 2 . . . A 114 MET HB3 . 19197 1 508 . 1 1 114 114 MET HG2 H 1 2.210 0.02 . 1 . . . A 114 MET HG2 . 19197 1 509 . 1 1 114 114 MET HE1 H 1 1.860 0.02 . 1 . . . A 114 MET HE1 . 19197 1 510 . 1 1 114 114 MET HE2 H 1 1.860 0.02 . 1 . . . A 114 MET HE2 . 19197 1 511 . 1 1 114 114 MET HE3 H 1 1.860 0.02 . 1 . . . A 114 MET HE3 . 19197 1 512 . 1 1 114 114 MET C C 13 179.490 0.30 . 1 . . . A 114 MET C . 19197 1 513 . 1 1 114 114 MET CA C 13 56.236 0.30 . 1 . . . A 114 MET CA . 19197 1 514 . 1 1 114 114 MET CB C 13 31.140 0.30 . 1 . . . A 114 MET CB . 19197 1 515 . 1 1 114 114 MET CG C 13 29.002 0.30 . 1 . . . A 114 MET CG . 19197 1 516 . 1 1 114 114 MET CE C 13 18.985 0.30 . 1 . . . A 114 MET CE . 19197 1 517 . 1 1 114 114 MET N N 15 113.668 0.30 . 1 . . . A 114 MET N . 19197 1 518 . 1 1 115 115 LYS H H 1 7.271 0.02 . 1 . . . A 115 LYS H . 19197 1 519 . 1 1 115 115 LYS HA H 1 4.460 0.02 . 1 . . . A 115 LYS HA . 19197 1 520 . 1 1 115 115 LYS HB2 H 1 2.680 0.02 . 2 . . . A 115 LYS HB2 . 19197 1 521 . 1 1 115 115 LYS HG2 H 1 1.480 0.02 . 1 . . . A 115 LYS HG2 . 19197 1 522 . 1 1 115 115 LYS HD2 H 1 1.790 0.02 . 1 . . . A 115 LYS HD2 . 19197 1 523 . 1 1 115 115 LYS C C 13 176.750 0.30 . 1 . . . A 115 LYS C . 19197 1 524 . 1 1 115 115 LYS CA C 13 60.063 0.30 . 1 . . . A 115 LYS CA . 19197 1 525 . 1 1 115 115 LYS CB C 13 33.841 0.30 . 1 . . . A 115 LYS CB . 19197 1 526 . 1 1 115 115 LYS CG C 13 25.288 0.30 . 1 . . . A 115 LYS CG . 19197 1 527 . 1 1 115 115 LYS CD C 13 29.002 0.30 . 1 . . . A 115 LYS CD . 19197 1 528 . 1 1 115 115 LYS N N 15 119.095 0.30 . 1 . . . A 115 LYS N . 19197 1 529 . 1 1 116 116 ALA H H 1 7.943 0.02 . 1 . . . A 116 ALA H . 19197 1 530 . 1 1 116 116 ALA HA H 1 4.230 0.02 . 1 . . . A 116 ALA HA . 19197 1 531 . 1 1 116 116 ALA HB1 H 1 1.460 0.02 . 1 . . . A 116 ALA HB1 . 19197 1 532 . 1 1 116 116 ALA HB2 H 1 1.460 0.02 . 1 . . . A 116 ALA HB2 . 19197 1 533 . 1 1 116 116 ALA HB3 H 1 1.460 0.02 . 1 . . . A 116 ALA HB3 . 19197 1 534 . 1 1 116 116 ALA C C 13 177.698 0.30 . 1 . . . A 116 ALA C . 19197 1 535 . 1 1 116 116 ALA CA C 13 52.748 0.30 . 1 . . . A 116 ALA CA . 19197 1 536 . 1 1 116 116 ALA CB C 13 17.635 0.30 . 1 . . . A 116 ALA CB . 19197 1 537 . 1 1 116 116 ALA N N 15 119.801 0.30 . 1 . . . A 116 ALA N . 19197 1 538 . 1 1 117 117 ASP H H 1 7.102 0.02 . 1 . . . A 117 ASP H . 19197 1 539 . 1 1 117 117 ASP HA H 1 4.632 0.02 . 1 . . . A 117 ASP HA . 19197 1 540 . 1 1 117 117 ASP HB2 H 1 2.930 0.02 . 2 . . . A 117 ASP HB2 . 19197 1 541 . 1 1 117 117 ASP HB3 H 1 2.360 0.02 . 2 . . . A 117 ASP HB3 . 19197 1 542 . 1 1 117 117 ASP C C 13 175.970 0.30 . 1 . . . A 117 ASP C . 19197 1 543 . 1 1 117 117 ASP CA C 13 53.535 0.30 . 1 . . . A 117 ASP CA . 19197 1 544 . 1 1 117 117 ASP CB C 13 38.793 0.30 . 1 . . . A 117 ASP CB . 19197 1 545 . 1 1 117 117 ASP N N 15 116.229 0.30 . 1 . . . A 117 ASP N . 19197 1 546 . 1 1 118 118 ALA H H 1 7.869 0.02 . 1 . . . A 118 ALA H . 19197 1 547 . 1 1 118 118 ALA HA H 1 4.300 0.02 . 1 . . . A 118 ALA HA . 19197 1 548 . 1 1 118 118 ALA HB1 H 1 1.650 0.02 . 1 . . . A 118 ALA HB1 . 19197 1 549 . 1 1 118 118 ALA HB2 H 1 1.650 0.02 . 1 . . . A 118 ALA HB2 . 19197 1 550 . 1 1 118 118 ALA HB3 H 1 1.650 0.02 . 1 . . . A 118 ALA HB3 . 19197 1 551 . 1 1 118 118 ALA C C 13 178.650 0.30 . 1 . . . A 118 ALA C . 19197 1 552 . 1 1 118 118 ALA CA C 13 54.661 0.30 . 1 . . . A 118 ALA CA . 19197 1 553 . 1 1 118 118 ALA CB C 13 19.661 0.30 . 1 . . . A 118 ALA CB . 19197 1 554 . 1 1 118 118 ALA N N 15 132.601 0.30 . 1 . . . A 118 ALA N . 19197 1 555 . 1 1 119 119 ASN H H 1 7.840 0.02 . 1 . . . A 119 ASN H . 19197 1 556 . 1 1 119 119 ASN HA H 1 4.820 0.02 . 1 . . . A 119 ASN HA . 19197 1 557 . 1 1 119 119 ASN HB2 H 1 3.360 0.02 . 2 . . . A 119 ASN HB2 . 19197 1 558 . 1 1 119 119 ASN HB3 H 1 2.980 0.02 . 2 . . . A 119 ASN HB3 . 19197 1 559 . 1 1 119 119 ASN C C 13 176.680 0.30 . 1 . . . A 119 ASN C . 19197 1 560 . 1 1 119 119 ASN CA C 13 51.622 0.30 . 1 . . . A 119 ASN CA . 19197 1 561 . 1 1 119 119 ASN CB C 13 37.365 0.30 . 1 . . . A 119 ASN CB . 19197 1 562 . 1 1 119 119 ASN N N 15 111.655 0.30 . 1 . . . A 119 ASN N . 19197 1 563 . 1 1 120 120 GLY H H 1 7.453 0.02 . 1 . . . A 120 GLY H . 19197 1 564 . 1 1 120 120 GLY HA2 H 1 3.890 0.02 . 1 . . . A 120 GLY HA2 . 19197 1 565 . 1 1 120 120 GLY C C 13 174.920 0.30 . 1 . . . A 120 GLY C . 19197 1 566 . 1 1 120 120 GLY CA C 13 47.346 0.30 . 1 . . . A 120 GLY CA . 19197 1 567 . 1 1 120 120 GLY N N 15 109.069 0.30 . 1 . . . A 120 GLY N . 19197 1 568 . 1 1 121 121 ASP H H 1 7.834 0.02 . 1 . . . A 121 ASP H . 19197 1 569 . 1 1 121 121 ASP HA H 1 4.460 0.02 . 1 . . . A 121 ASP HA . 19197 1 570 . 1 1 121 121 ASP HB2 H 1 3.090 0.02 . 2 . . . A 121 ASP HB2 . 19197 1 571 . 1 1 121 121 ASP HB3 H 1 2.530 0.02 . 2 . . . A 121 ASP HB3 . 19197 1 572 . 1 1 121 121 ASP C C 13 176.890 0.30 . 1 . . . A 121 ASP C . 19197 1 573 . 1 1 121 121 ASP CA C 13 53.423 0.30 . 1 . . . A 121 ASP CA . 19197 1 574 . 1 1 121 121 ASP CB C 13 40.256 0.30 . 1 . . . A 121 ASP CB . 19197 1 575 . 1 1 121 121 ASP N N 15 118.335 0.30 . 1 . . . A 121 ASP N . 19197 1 576 . 1 1 122 122 GLY H H 1 9.910 0.02 . 1 . . . A 122 GLY H . 19197 1 577 . 1 1 122 122 GLY HA2 H 1 4.150 0.02 . 1 . . . A 122 GLY HA2 . 19197 1 578 . 1 1 122 122 GLY HA3 H 1 3.460 0.02 . 1 . . . A 122 GLY HA3 . 19197 1 579 . 1 1 122 122 GLY C C 13 173.120 0.30 . 1 . . . A 122 GLY C . 19197 1 580 . 1 1 122 122 GLY CA C 13 45.095 0.30 . 1 . . . A 122 GLY CA . 19197 1 581 . 1 1 122 122 GLY N N 15 111.496 0.30 . 1 . . . A 122 GLY N . 19197 1 582 . 1 1 123 123 TYR H H 1 7.739 0.02 . 1 . . . A 123 TYR H . 19197 1 583 . 1 1 123 123 TYR HA H 1 5.420 0.02 . 1 . . . A 123 TYR HA . 19197 1 584 . 1 1 123 123 TYR HB2 H 1 2.680 0.02 . 2 . . . A 123 TYR HB2 . 19197 1 585 . 1 1 123 123 TYR HB3 H 1 2.730 0.02 . 2 . . . A 123 TYR HB3 . 19197 1 586 . 1 1 123 123 TYR C C 13 175.150 0.30 . 1 . . . A 123 TYR C . 19197 1 587 . 1 1 123 123 TYR CA C 13 54.886 0.30 . 1 . . . A 123 TYR CA . 19197 1 588 . 1 1 123 123 TYR CB C 13 41.606 0.30 . 1 . . . A 123 TYR CB . 19197 1 589 . 1 1 123 123 TYR N N 15 125.275 0.30 . 1 . . . A 123 TYR N . 19197 1 590 . 1 1 124 124 ILE H H 1 9.549 0.02 . 1 . . . A 124 ILE H . 19197 1 591 . 1 1 124 124 ILE HA H 1 5.280 0.02 . 1 . . . A 124 ILE HA . 19197 1 592 . 1 1 124 124 ILE HB H 1 2.060 0.02 . 1 . . . A 124 ILE HB . 19197 1 593 . 1 1 124 124 ILE HG12 H 1 1.320 0.02 . 2 . . . A 124 ILE HG12 . 19197 1 594 . 1 1 124 124 ILE HG21 H 1 0.950 0.02 . 1 . . . A 124 ILE HG21 . 19197 1 595 . 1 1 124 124 ILE HG22 H 1 0.950 0.02 . 1 . . . A 124 ILE HG22 . 19197 1 596 . 1 1 124 124 ILE HG23 H 1 0.950 0.02 . 1 . . . A 124 ILE HG23 . 19197 1 597 . 1 1 124 124 ILE HD11 H 1 0.870 0.02 . 1 . . . A 124 ILE HD11 . 19197 1 598 . 1 1 124 124 ILE HD12 H 1 0.870 0.02 . 1 . . . A 124 ILE HD12 . 19197 1 599 . 1 1 124 124 ILE HD13 H 1 0.870 0.02 . 1 . . . A 124 ILE HD13 . 19197 1 600 . 1 1 124 124 ILE C C 13 178.460 0.30 . 1 . . . A 124 ILE C . 19197 1 601 . 1 1 124 124 ILE CA C 13 58.937 0.30 . 1 . . . A 124 ILE CA . 19197 1 602 . 1 1 124 124 ILE CB C 13 37.217 0.30 . 1 . . . A 124 ILE CB . 19197 1 603 . 1 1 124 124 ILE CG1 C 13 29.564 0.30 . 1 . . . A 124 ILE CG1 . 19197 1 604 . 1 1 124 124 ILE CG2 C 13 19.211 0.30 . 1 . . . A 124 ILE CG2 . 19197 1 605 . 1 1 124 124 ILE CD1 C 13 17.635 0.30 . 1 . . . A 124 ILE CD1 . 19197 1 606 . 1 1 124 124 ILE N N 15 125.275 0.30 . 1 . . . A 124 ILE N . 19197 1 607 . 1 1 125 125 THR H H 1 8.799 0.02 . 1 . . . A 125 THR H . 19197 1 608 . 1 1 125 125 THR HA H 1 4.880 0.02 . 1 . . . A 125 THR HA . 19197 1 609 . 1 1 125 125 THR HB H 1 4.570 0.02 . 1 . . . A 125 THR HB . 19197 1 610 . 1 1 125 125 THR HG21 H 1 1.380 0.02 . 1 . . . A 125 THR HG1 . 19197 1 611 . 1 1 125 125 THR HG22 H 1 1.380 0.02 . 1 . . . A 125 THR HG1 . 19197 1 612 . 1 1 125 125 THR HG23 H 1 1.380 0.02 . 1 . . . A 125 THR HG1 . 19197 1 613 . 1 1 125 125 THR C C 13 175.360 0.30 . 1 . . . A 125 THR C . 19197 1 614 . 1 1 125 125 THR CA C 13 61.076 0.30 . 1 . . . A 125 THR CA . 19197 1 615 . 1 1 125 125 THR CB C 13 71.092 0.30 . 1 . . . A 125 THR CB . 19197 1 616 . 1 1 125 125 THR CG2 C 13 22.924 0.30 . 1 . . . A 125 THR CG2 . 19197 1 617 . 1 1 125 125 THR N N 15 118.691 0.30 . 1 . . . A 125 THR N . 19197 1 618 . 1 1 126 126 LEU H H 1 8.823 0.02 . 1 . . . A 126 LEU H . 19197 1 619 . 1 1 126 126 LEU HA H 1 3.330 0.02 . 1 . . . A 126 LEU HA . 19197 1 620 . 1 1 126 126 LEU HB2 H 1 1.590 0.02 . 2 . . . A 126 LEU HB2 . 19197 1 621 . 1 1 126 126 LEU HB3 H 1 1.410 0.02 . 2 . . . A 126 LEU HB3 . 19197 1 622 . 1 1 126 126 LEU HG H 1 1.690 0.02 . 1 . . . A 126 LEU HG . 19197 1 623 . 1 1 126 126 LEU HD11 H 1 0.890 0.02 . 2 . . . A 126 LEU HD11 . 19197 1 624 . 1 1 126 126 LEU HD12 H 1 0.890 0.02 . 2 . . . A 126 LEU HD12 . 19197 1 625 . 1 1 126 126 LEU HD13 H 1 0.890 0.02 . 2 . . . A 126 LEU HD13 . 19197 1 626 . 1 1 126 126 LEU HD21 H 1 0.840 0.02 . 2 . . . A 126 LEU HD21 . 19197 1 627 . 1 1 126 126 LEU HD22 H 1 0.840 0.02 . 2 . . . A 126 LEU HD22 . 19197 1 628 . 1 1 126 126 LEU HD23 H 1 0.840 0.02 . 2 . . . A 126 LEU HD23 . 19197 1 629 . 1 1 126 126 LEU C C 13 177.890 0.30 . 1 . . . A 126 LEU C . 19197 1 630 . 1 1 126 126 LEU CA C 13 58.825 0.30 . 1 . . . A 126 LEU CA . 19197 1 631 . 1 1 126 126 LEU CB C 13 40.368 0.30 . 1 . . . A 126 LEU CB . 19197 1 632 . 1 1 126 126 LEU CG C 13 25.963 0.30 . 1 . . . A 126 LEU CG . 19197 1 633 . 1 1 126 126 LEU CD1 C 13 22.699 0.30 . 1 . . . A 126 LEU CD1 . 19197 1 634 . 1 1 126 126 LEU CD2 C 13 21.686 0.30 . 1 . . . A 126 LEU CD2 . 19197 1 635 . 1 1 126 126 LEU N N 15 124.169 0.30 . 1 . . . A 126 LEU N . 19197 1 636 . 1 1 127 127 GLU H H 1 8.405 0.02 . 1 . . . A 127 GLU H . 19197 1 637 . 1 1 127 127 GLU HA H 1 3.880 0.02 . 1 . . . A 127 GLU HA . 19197 1 638 . 1 1 127 127 GLU HB2 H 1 2.090 0.02 . 2 . . . A 127 GLU HB2 . 19197 1 639 . 1 1 127 127 GLU HB3 H 1 2.040 0.02 . 2 . . . A 127 GLU HB3 . 19197 1 640 . 1 1 127 127 GLU HG2 H 1 2.560 0.02 . 1 . . . A 127 GLU HG2 . 19197 1 641 . 1 1 127 127 GLU C C 13 180.020 0.30 . 1 . . . A 127 GLU C . 19197 1 642 . 1 1 127 127 GLU CA C 13 60.625 0.30 . 1 . . . A 127 GLU CA . 19197 1 643 . 1 1 127 127 GLU CB C 13 29.227 0.30 . 1 . . . A 127 GLU CB . 19197 1 644 . 1 1 127 127 GLU CG C 13 36.992 0.30 . 1 . . . A 127 GLU CG . 19197 1 645 . 1 1 127 127 GLU N N 15 115.092 0.30 . 1 . . . A 127 GLU N . 19197 1 646 . 1 1 128 128 GLU H H 1 7.327 0.02 . 1 . . . A 128 GLU H . 19197 1 647 . 1 1 128 128 GLU HA H 1 4.130 0.02 . 1 . . . A 128 GLU HA . 19197 1 648 . 1 1 128 128 GLU HB2 H 1 2.390 0.02 . 2 . . . A 128 GLU HB2 . 19197 1 649 . 1 1 128 128 GLU HB3 H 1 2.180 0.02 . 2 . . . A 128 GLU HB3 . 19197 1 650 . 1 1 128 128 GLU HG2 H 1 2.460 0.02 . 1 . . . A 128 GLU HG2 . 19197 1 651 . 1 1 128 128 GLU C C 13 179.790 0.30 . 1 . . . A 128 GLU C . 19197 1 652 . 1 1 128 128 GLU CA C 13 58.712 0.30 . 1 . . . A 128 GLU CA . 19197 1 653 . 1 1 128 128 GLU CB C 13 29.789 0.30 . 1 . . . A 128 GLU CB . 19197 1 654 . 1 1 128 128 GLU CG C 13 37.442 0.30 . 1 . . . A 128 GLU CG . 19197 1 655 . 1 1 128 128 GLU N N 15 117.664 0.30 . 1 . . . A 128 GLU N . 19197 1 656 . 1 1 129 129 PHE H H 1 8.735 0.02 . 1 . . . A 129 PHE H . 19197 1 657 . 1 1 129 129 PHE HA H 1 4.320 0.02 . 1 . . . A 129 PHE HA . 19197 1 658 . 1 1 129 129 PHE HB2 H 1 3.260 0.02 . 2 . . . A 129 PHE HB2 . 19197 1 659 . 1 1 129 129 PHE C C 13 176.690 0.30 . 1 . . . A 129 PHE C . 19197 1 660 . 1 1 129 129 PHE CA C 13 61.638 0.30 . 1 . . . A 129 PHE CA . 19197 1 661 . 1 1 129 129 PHE CB C 13 40.256 0.30 . 1 . . . A 129 PHE CB . 19197 1 662 . 1 1 129 129 PHE N N 15 122.042 0.30 . 1 . . . A 129 PHE N . 19197 1 663 . 1 1 130 130 LEU H H 1 8.119 0.02 . 1 . . . A 130 LEU H . 19197 1 664 . 1 1 130 130 LEU HA H 1 4.490 0.02 . 1 . . . A 130 LEU HA . 19197 1 665 . 1 1 130 130 LEU HB2 H 1 2.010 0.02 . 2 . . . A 130 LEU HB2 . 19197 1 666 . 1 1 130 130 LEU HB3 H 1 1.590 0.02 . 2 . . . A 130 LEU HB3 . 19197 1 667 . 1 1 130 130 LEU HG H 1 1.680 0.02 . 1 . . . A 130 LEU HG . 19197 1 668 . 1 1 130 130 LEU HD11 H 1 0.960 0.02 . 2 . . . A 130 LEU HD11 . 19197 1 669 . 1 1 130 130 LEU HD12 H 1 0.960 0.02 . 2 . . . A 130 LEU HD12 . 19197 1 670 . 1 1 130 130 LEU HD13 H 1 0.960 0.02 . 2 . . . A 130 LEU HD13 . 19197 1 671 . 1 1 130 130 LEU HD21 H 1 0.880 0.02 . 2 . . . A 130 LEU HD21 . 19197 1 672 . 1 1 130 130 LEU HD22 H 1 0.880 0.02 . 2 . . . A 130 LEU HD22 . 19197 1 673 . 1 1 130 130 LEU HD23 H 1 0.880 0.02 . 2 . . . A 130 LEU HD23 . 19197 1 674 . 1 1 130 130 LEU C C 13 177.860 0.30 . 1 . . . A 130 LEU C . 19197 1 675 . 1 1 130 130 LEU CA C 13 57.024 0.30 . 1 . . . A 130 LEU CA . 19197 1 676 . 1 1 130 130 LEU CB C 13 41.156 0.30 . 1 . . . A 130 LEU CB . 19197 1 677 . 1 1 130 130 LEU CG C 13 25.963 0.30 . 1 . . . A 130 LEU CG . 19197 1 678 . 1 1 130 130 LEU CD1 C 13 23.600 0.30 . 1 . . . A 130 LEU CD1 . 19197 1 679 . 1 1 130 130 LEU CD2 C 13 21.686 0.30 . 1 . . . A 130 LEU CD2 . 19197 1 680 . 1 1 130 130 LEU N N 15 113.133 0.30 . 1 . . . A 130 LEU N . 19197 1 681 . 1 1 131 131 GLU H H 1 7.227 0.02 . 1 . . . A 131 GLU H . 19197 1 682 . 1 1 131 131 GLU HA H 1 4.430 0.02 . 1 . . . A 131 GLU HA . 19197 1 683 . 1 1 131 131 GLU HB2 H 1 2.350 0.02 . 2 . . . A 131 GLU HB2 . 19197 1 684 . 1 1 131 131 GLU HB3 H 1 1.920 0.02 . 2 . . . A 131 GLU HB3 . 19197 1 685 . 1 1 131 131 GLU HG2 H 1 2.590 0.02 . 1 . . . A 131 GLU HG2 . 19197 1 686 . 1 1 131 131 GLU C C 13 176.500 0.30 . 1 . . . A 131 GLU C . 19197 1 687 . 1 1 131 131 GLU CA C 13 55.786 0.30 . 1 . . . A 131 GLU CA . 19197 1 688 . 1 1 131 131 GLU CB C 13 29.002 0.30 . 1 . . . A 131 GLU CB . 19197 1 689 . 1 1 131 131 GLU CG C 13 35.754 0.30 . 1 . . . A 131 GLU CG . 19197 1 690 . 1 1 131 131 GLU N N 15 116.192 0.30 . 1 . . . A 131 GLU N . 19197 1 691 . 1 1 132 132 PHE H H 1 7.755 0.02 . 1 . . . A 132 PHE H . 19197 1 692 . 1 1 132 132 PHE HA H 1 4.470 0.02 . 1 . . . A 132 PHE HA . 19197 1 693 . 1 1 132 132 PHE HB2 H 1 2.980 0.02 . 2 . . . A 132 PHE HB2 . 19197 1 694 . 1 1 132 132 PHE C C 13 173.890 0.30 . 1 . . . A 132 PHE C . 19197 1 695 . 1 1 132 132 PHE CA C 13 57.924 0.30 . 1 . . . A 132 PHE CA . 19197 1 696 . 1 1 132 132 PHE CB C 13 39.918 0.30 . 1 . . . A 132 PHE CB . 19197 1 697 . 1 1 132 132 PHE N N 15 122.921 0.30 . 1 . . . A 132 PHE N . 19197 1 698 . 1 1 133 133 SER H H 1 6.882 0.02 . 1 . . . A 133 SER H . 19197 1 699 . 1 1 133 133 SER HA H 1 4.140 0.02 . 1 . . . A 133 SER HA . 19197 1 700 . 1 1 133 133 SER HB2 H 1 3.520 0.02 . 2 . . . A 133 SER HB2 . 19197 1 701 . 1 1 133 133 SER C C 13 171.930 0.30 . 1 . . . A 133 SER C . 19197 1 702 . 1 1 133 133 SER CA C 13 56.687 0.30 . 1 . . . A 133 SER CA . 19197 1 703 . 1 1 133 133 SER CB C 13 64.339 0.30 . 1 . . . A 133 SER CB . 19197 1 704 . 1 1 133 133 SER N N 15 119.771 0.30 . 1 . . . A 133 SER N . 19197 1 705 . 1 1 134 134 LEU H H 1 7.411 0.02 . 1 . . . A 134 LEU H . 19197 1 706 . 1 1 134 134 LEU HA H 1 3.930 0.02 . 1 . . . A 134 LEU HA . 19197 1 707 . 1 1 134 134 LEU HB2 H 1 1.590 0.02 . 2 . . . A 134 LEU HB2 . 19197 1 708 . 1 1 134 134 LEU HB3 H 1 1.370 0.02 . 2 . . . A 134 LEU HB3 . 19197 1 709 . 1 1 134 134 LEU CA C 13 57.050 0.30 . 1 . . . A 134 LEU CA . 19197 1 710 . 1 1 134 134 LEU CB C 13 43.860 0.30 . 1 . . . A 134 LEU CB . 19197 1 711 . 1 1 134 134 LEU N N 15 130.582 0.30 . 1 . . . A 134 LEU N . 19197 1 stop_ save_