data_16736 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16736 _Entry.Title ; NMR STRUCTURE OF P62 PB1 DIMER DETERMINED BASED ON PCS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-19 _Entry.Accession_date 2010-02-19 _Entry.Last_release_date 2010-05-03 _Entry.Original_release_date 2010-05-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Tomohide Saio . . . 16736 2 Masashi Yokochi . . . 16736 3 Hiroyuki Kumeta . . . 16736 4 Fuyuhiko Inagaki . . . 16736 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 . 'not applicable' 'not applicable' . 16736 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Autophagy . 16736 homo-oligomer . 16736 'lanthanide binding peptide tag' . 16736 LBT . 16736 'NF-kB signaling' . 16736 'paramagnetic lanthanoids' . 16736 'PB1 dimer' . 16736 PCS . 16736 'pseudo-contact shift' . 16736 'rigid-body docking' . 16736 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16736 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 192 16736 '1H chemical shifts' 192 16736 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-05-03 2010-02-19 original author . 16736 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KKC 'Monomeric structure of p62 PB1' 16736 PDB 2RPV 'Structure of the LBT attached to GB1' 16736 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16736 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20300805 _Citation.Full_citation . _Citation.Title 'PCS-based structure determination of protein-protein complexes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 46 _Citation.Journal_issue 4 _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 271 _Citation.Page_last 280 _Citation.Year 2010 _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 Tomohide Saio . . . 16736 1 2 Masashi Yokochi . . . 16736 1 3 Hiroyuki Kumeta . . . 16736 1 4 Fuyuhiko Inagaki . . . 16736 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16736 _Assembly.ID 1 _Assembly.Name 'P62 PB1 Dimer' _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 entity_1 1 $entity_1 A . yes native no no . . . 16736 1 2 entity_2 2 $entity_2 B . yes native no no . . . 16736 1 3 'TERBIUM(III) ION' 3 $TB C . yes native no no . . . 16736 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 1 1 SG . 1 entity_1 1 CYS 43 43 SG . . . . . . . . . . 16736 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16736 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; CYVDTNNDGAYEGDELHMGS LTVKAYLLGKEEAAREIRRF SFCFSPEPEAEAAAGPGPSE RLLSRVAVLFPALRPGGFQA HYRAERGDLVAFSSDEELTM AMSYVKDDIFRIYIKEK ; _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11119.817 _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 16361 . p62_PB1 . . . . . 86.32 100 98.02 98.02 2.50e-61 . . . . 16736 1 2 no PDB 2KKC . "Nmr Structure Of The P62 Pb1 Domain" . . . . . 86.32 102 98.02 98.02 4.63e-61 . . . . 16736 1 3 no PDB 2KTR . "Nmr Structure Of P62 Pb1 Dimer Determined Based On Pcs" . . . . . 100.00 117 100.00 100.00 1.54e-78 . . . . 16736 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID P62 . 16736 1 'PKC-ZETA-INTERACTING PROTEIN' . 16736 1 'PROTEIN KINASE C-ZETA-INTERACTING PROTEIN' . 16736 1 'UBIQUITIN-BINDING PROTEIN P62' . 16736 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 . CYS . 16736 1 2 . TYR . 16736 1 3 . VAL . 16736 1 4 . ASP . 16736 1 5 . THR . 16736 1 6 . ASN . 16736 1 7 . ASN . 16736 1 8 . ASP . 16736 1 9 . GLY . 16736 1 10 . ALA . 16736 1 11 . TYR . 16736 1 12 . GLU . 16736 1 13 . GLY . 16736 1 14 . ASP . 16736 1 15 . GLU . 16736 1 16 . LEU . 16736 1 17 . HIS . 16736 1 18 . MET . 16736 1 19 . GLY . 16736 1 20 . SER . 16736 1 21 . LEU . 16736 1 22 . THR . 16736 1 23 . VAL . 16736 1 24 . LYS . 16736 1 25 . ALA . 16736 1 26 . TYR . 16736 1 27 . LEU . 16736 1 28 . LEU . 16736 1 29 . GLY . 16736 1 30 . LYS . 16736 1 31 . GLU . 16736 1 32 . GLU . 16736 1 33 . ALA . 16736 1 34 . ALA . 16736 1 35 . ARG . 16736 1 36 . GLU . 16736 1 37 . ILE . 16736 1 38 . ARG . 16736 1 39 . ARG . 16736 1 40 . PHE . 16736 1 41 . SER . 16736 1 42 . PHE . 16736 1 43 . CYS . 16736 1 44 . PHE . 16736 1 45 . SER . 16736 1 46 . PRO . 16736 1 47 . GLU . 16736 1 48 . PRO . 16736 1 49 . GLU . 16736 1 50 . ALA . 16736 1 51 . GLU . 16736 1 52 . ALA . 16736 1 53 . ALA . 16736 1 54 . ALA . 16736 1 55 . GLY . 16736 1 56 . PRO . 16736 1 57 . GLY . 16736 1 58 . PRO . 16736 1 59 . SER . 16736 1 60 . GLU . 16736 1 61 . ARG . 16736 1 62 . LEU . 16736 1 63 . LEU . 16736 1 64 . SER . 16736 1 65 . ARG . 16736 1 66 . VAL . 16736 1 67 . ALA . 16736 1 68 . VAL . 16736 1 69 . LEU . 16736 1 70 . PHE . 16736 1 71 . PRO . 16736 1 72 . ALA . 16736 1 73 . LEU . 16736 1 74 . ARG . 16736 1 75 . PRO . 16736 1 76 . GLY . 16736 1 77 . GLY . 16736 1 78 . PHE . 16736 1 79 . GLN . 16736 1 80 . ALA . 16736 1 81 . HIS . 16736 1 82 . TYR . 16736 1 83 . ARG . 16736 1 84 . ALA . 16736 1 85 . GLU . 16736 1 86 . ARG . 16736 1 87 . GLY . 16736 1 88 . ASP . 16736 1 89 . LEU . 16736 1 90 . VAL . 16736 1 91 . ALA . 16736 1 92 . PHE . 16736 1 93 . SER . 16736 1 94 . SER . 16736 1 95 . ASP . 16736 1 96 . GLU . 16736 1 97 . GLU . 16736 1 98 . LEU . 16736 1 99 . THR . 16736 1 100 . MET . 16736 1 101 . ALA . 16736 1 102 . MET . 16736 1 103 . SER . 16736 1 104 . TYR . 16736 1 105 . VAL . 16736 1 106 . LYS . 16736 1 107 . ASP . 16736 1 108 . ASP . 16736 1 109 . ILE . 16736 1 110 . PHE . 16736 1 111 . ARG . 16736 1 112 . ILE . 16736 1 113 . TYR . 16736 1 114 . ILE . 16736 1 115 . LYS . 16736 1 116 . GLU . 16736 1 117 . LYS . 16736 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 . CYS 1 1 16736 1 . TYR 2 2 16736 1 . VAL 3 3 16736 1 . ASP 4 4 16736 1 . THR 5 5 16736 1 . ASN 6 6 16736 1 . ASN 7 7 16736 1 . ASP 8 8 16736 1 . GLY 9 9 16736 1 . ALA 10 10 16736 1 . TYR 11 11 16736 1 . GLU 12 12 16736 1 . GLY 13 13 16736 1 . ASP 14 14 16736 1 . GLU 15 15 16736 1 . LEU 16 16 16736 1 . HIS 17 17 16736 1 . MET 18 18 16736 1 . GLY 19 19 16736 1 . SER 20 20 16736 1 . LEU 21 21 16736 1 . THR 22 22 16736 1 . VAL 23 23 16736 1 . LYS 24 24 16736 1 . ALA 25 25 16736 1 . TYR 26 26 16736 1 . LEU 27 27 16736 1 . LEU 28 28 16736 1 . GLY 29 29 16736 1 . LYS 30 30 16736 1 . GLU 31 31 16736 1 . GLU 32 32 16736 1 . ALA 33 33 16736 1 . ALA 34 34 16736 1 . ARG 35 35 16736 1 . GLU 36 36 16736 1 . ILE 37 37 16736 1 . ARG 38 38 16736 1 . ARG 39 39 16736 1 . PHE 40 40 16736 1 . SER 41 41 16736 1 . PHE 42 42 16736 1 . CYS 43 43 16736 1 . PHE 44 44 16736 1 . SER 45 45 16736 1 . PRO 46 46 16736 1 . GLU 47 47 16736 1 . PRO 48 48 16736 1 . GLU 49 49 16736 1 . ALA 50 50 16736 1 . GLU 51 51 16736 1 . ALA 52 52 16736 1 . ALA 53 53 16736 1 . ALA 54 54 16736 1 . GLY 55 55 16736 1 . PRO 56 56 16736 1 . GLY 57 57 16736 1 . PRO 58 58 16736 1 . SER 59 59 16736 1 . GLU 60 60 16736 1 . ARG 61 61 16736 1 . LEU 62 62 16736 1 . LEU 63 63 16736 1 . SER 64 64 16736 1 . ARG 65 65 16736 1 . VAL 66 66 16736 1 . ALA 67 67 16736 1 . VAL 68 68 16736 1 . LEU 69 69 16736 1 . PHE 70 70 16736 1 . PRO 71 71 16736 1 . ALA 72 72 16736 1 . LEU 73 73 16736 1 . ARG 74 74 16736 1 . PRO 75 75 16736 1 . GLY 76 76 16736 1 . GLY 77 77 16736 1 . PHE 78 78 16736 1 . GLN 79 79 16736 1 . ALA 80 80 16736 1 . HIS 81 81 16736 1 . TYR 82 82 16736 1 . ARG 83 83 16736 1 . ALA 84 84 16736 1 . GLU 85 85 16736 1 . ARG 86 86 16736 1 . GLY 87 87 16736 1 . ASP 88 88 16736 1 . LEU 89 89 16736 1 . VAL 90 90 16736 1 . ALA 91 91 16736 1 . PHE 92 92 16736 1 . SER 93 93 16736 1 . SER 94 94 16736 1 . ASP 95 95 16736 1 . GLU 96 96 16736 1 . GLU 97 97 16736 1 . LEU 98 98 16736 1 . THR 99 99 16736 1 . MET 100 100 16736 1 . ALA 101 101 16736 1 . MET 102 102 16736 1 . SER 103 103 16736 1 . TYR 104 104 16736 1 . VAL 105 105 16736 1 . LYS 106 106 16736 1 . ASP 107 107 16736 1 . ASP 108 108 16736 1 . ILE 109 109 16736 1 . PHE 110 110 16736 1 . ARG 111 111 16736 1 . ILE 112 112 16736 1 . TYR 113 113 16736 1 . ILE 114 114 16736 1 . LYS 115 115 16736 1 . GLU 116 116 16736 1 . LYS 117 117 16736 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 16736 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMSLTVEAYLLGKEEAAREI RRFSFSFSPEPEAEAAAGPG PSERLLSRVAVLFPALRPGG FQAHYRDEDGDLVAFSSDEE LTMAMSYVKDDIFAIYIKEK ; _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 100 _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 11019.478 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KTR . "Nmr Structure Of P62 Pb1 Dimer Determined Based On Pcs" . . . . . 100.00 100 100.00 100.00 7.57e-64 . . . . 16736 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID P62 . 16736 2 'PKC-ZETA-INTERACTING PROTEIN' . 16736 2 'PROTEIN KINASE C-ZETA-INTERACTING PROTEIN' . 16736 2 'UBIQUITIN-BINDING PROTEIN P62' . 16736 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 . HIS . 16736 2 2 . MET . 16736 2 3 . SER . 16736 2 4 . LEU . 16736 2 5 . THR . 16736 2 6 . VAL . 16736 2 7 . GLU . 16736 2 8 . ALA . 16736 2 9 . TYR . 16736 2 10 . LEU . 16736 2 11 . LEU . 16736 2 12 . GLY . 16736 2 13 . LYS . 16736 2 14 . GLU . 16736 2 15 . GLU . 16736 2 16 . ALA . 16736 2 17 . ALA . 16736 2 18 . ARG . 16736 2 19 . GLU . 16736 2 20 . ILE . 16736 2 21 . ARG . 16736 2 22 . ARG . 16736 2 23 . PHE . 16736 2 24 . SER . 16736 2 25 . PHE . 16736 2 26 . SER . 16736 2 27 . PHE . 16736 2 28 . SER . 16736 2 29 . PRO . 16736 2 30 . GLU . 16736 2 31 . PRO . 16736 2 32 . GLU . 16736 2 33 . ALA . 16736 2 34 . GLU . 16736 2 35 . ALA . 16736 2 36 . ALA . 16736 2 37 . ALA . 16736 2 38 . GLY . 16736 2 39 . PRO . 16736 2 40 . GLY . 16736 2 41 . PRO . 16736 2 42 . SER . 16736 2 43 . GLU . 16736 2 44 . ARG . 16736 2 45 . LEU . 16736 2 46 . LEU . 16736 2 47 . SER . 16736 2 48 . ARG . 16736 2 49 . VAL . 16736 2 50 . ALA . 16736 2 51 . VAL . 16736 2 52 . LEU . 16736 2 53 . PHE . 16736 2 54 . PRO . 16736 2 55 . ALA . 16736 2 56 . LEU . 16736 2 57 . ARG . 16736 2 58 . PRO . 16736 2 59 . GLY . 16736 2 60 . GLY . 16736 2 61 . PHE . 16736 2 62 . GLN . 16736 2 63 . ALA . 16736 2 64 . HIS . 16736 2 65 . TYR . 16736 2 66 . ARG . 16736 2 67 . ASP . 16736 2 68 . GLU . 16736 2 69 . ASP . 16736 2 70 . GLY . 16736 2 71 . ASP . 16736 2 72 . LEU . 16736 2 73 . VAL . 16736 2 74 . ALA . 16736 2 75 . PHE . 16736 2 76 . SER . 16736 2 77 . SER . 16736 2 78 . ASP . 16736 2 79 . GLU . 16736 2 80 . GLU . 16736 2 81 . LEU . 16736 2 82 . THR . 16736 2 83 . MET . 16736 2 84 . ALA . 16736 2 85 . MET . 16736 2 86 . SER . 16736 2 87 . TYR . 16736 2 88 . VAL . 16736 2 89 . LYS . 16736 2 90 . ASP . 16736 2 91 . ASP . 16736 2 92 . ILE . 16736 2 93 . PHE . 16736 2 94 . ALA . 16736 2 95 . ILE . 16736 2 96 . TYR . 16736 2 97 . ILE . 16736 2 98 . LYS . 16736 2 99 . GLU . 16736 2 100 . LYS . 16736 2 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 . HIS 1 1 16736 2 . MET 2 2 16736 2 . SER 3 3 16736 2 . LEU 4 4 16736 2 . THR 5 5 16736 2 . VAL 6 6 16736 2 . GLU 7 7 16736 2 . ALA 8 8 16736 2 . TYR 9 9 16736 2 . LEU 10 10 16736 2 . LEU 11 11 16736 2 . GLY 12 12 16736 2 . LYS 13 13 16736 2 . GLU 14 14 16736 2 . GLU 15 15 16736 2 . ALA 16 16 16736 2 . ALA 17 17 16736 2 . ARG 18 18 16736 2 . GLU 19 19 16736 2 . ILE 20 20 16736 2 . ARG 21 21 16736 2 . ARG 22 22 16736 2 . PHE 23 23 16736 2 . SER 24 24 16736 2 . PHE 25 25 16736 2 . SER 26 26 16736 2 . PHE 27 27 16736 2 . SER 28 28 16736 2 . PRO 29 29 16736 2 . GLU 30 30 16736 2 . PRO 31 31 16736 2 . GLU 32 32 16736 2 . ALA 33 33 16736 2 . GLU 34 34 16736 2 . ALA 35 35 16736 2 . ALA 36 36 16736 2 . ALA 37 37 16736 2 . GLY 38 38 16736 2 . PRO 39 39 16736 2 . GLY 40 40 16736 2 . PRO 41 41 16736 2 . SER 42 42 16736 2 . GLU 43 43 16736 2 . ARG 44 44 16736 2 . LEU 45 45 16736 2 . LEU 46 46 16736 2 . SER 47 47 16736 2 . ARG 48 48 16736 2 . VAL 49 49 16736 2 . ALA 50 50 16736 2 . VAL 51 51 16736 2 . LEU 52 52 16736 2 . PHE 53 53 16736 2 . PRO 54 54 16736 2 . ALA 55 55 16736 2 . LEU 56 56 16736 2 . ARG 57 57 16736 2 . PRO 58 58 16736 2 . GLY 59 59 16736 2 . GLY 60 60 16736 2 . PHE 61 61 16736 2 . GLN 62 62 16736 2 . ALA 63 63 16736 2 . HIS 64 64 16736 2 . TYR 65 65 16736 2 . ARG 66 66 16736 2 . ASP 67 67 16736 2 . GLU 68 68 16736 2 . ASP 69 69 16736 2 . GLY 70 70 16736 2 . ASP 71 71 16736 2 . LEU 72 72 16736 2 . VAL 73 73 16736 2 . ALA 74 74 16736 2 . PHE 75 75 16736 2 . SER 76 76 16736 2 . SER 77 77 16736 2 . ASP 78 78 16736 2 . GLU 79 79 16736 2 . GLU 80 80 16736 2 . LEU 81 81 16736 2 . THR 82 82 16736 2 . MET 83 83 16736 2 . ALA 84 84 16736 2 . MET 85 85 16736 2 . SER 86 86 16736 2 . TYR 87 87 16736 2 . VAL 88 88 16736 2 . LYS 89 89 16736 2 . ASP 90 90 16736 2 . ASP 91 91 16736 2 . ILE 92 92 16736 2 . PHE 93 93 16736 2 . ALA 94 94 16736 2 . ILE 95 95 16736 2 . TYR 96 96 16736 2 . ILE 97 97 16736 2 . LYS 98 98 16736 2 . GLU 99 99 16736 2 . LYS 100 100 16736 2 stop_ save_ save_TB _Entity.Sf_category entity _Entity.Sf_framecode TB _Entity.Entry_ID 16736 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name TB _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID TB _Entity.Nonpolymer_comp_label $chem_comp_TB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TB . 16736 3 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 16736 _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 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 16736 1 2 2 $entity_2 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 16736 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 16736 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 16736 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 16736 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TB _Chem_comp.Entry_ID 16736 _Chem_comp.ID TB _Chem_comp.Provenance . _Chem_comp.Name 'TERBIUM(III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Tb _Chem_comp.Formula_weight 158.925 _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 PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:22:59 2009 ; _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 HKCRVXUAKWXBLE-UHFFFAOYAU InChIKey InChI 1.02b 16736 TB InChI=1/Tb/q+3 InChI InChI 1.02b 16736 TB [Tb+3] SMILES ACDLabs 10.04 16736 TB [Tb+3] SMILES CACTVS 3.341 16736 TB [Tb+3] SMILES 'OpenEye OEToolkits' 1.5.0 16736 TB [Tb+3] SMILES_CANONICAL CACTVS 3.341 16736 TB [Tb+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16736 TB 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 terbium(3+) 'SYSTEMATIC NAME' ACDLabs 10.04 16736 TB 'terbium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16736 TB 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 TB . TB . . TB . . N 3 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16736 TB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16736 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 16736 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 16736 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16736 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16736 1 5 'TERBIUM(III) ION' 'natural abundance' . . 3 $TB . . 0.5 . . mM . . . . 16736 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16736 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 16736 2 2 entity_2 '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 16736 2 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16736 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16736 2 5 'TERBIUM(III) ION' 'natural abundance' . . 3 $TB . . 0.5 . . mM . . . . 16736 2 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 16736 _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 16736 1 pH 6.5 . pH 16736 1 pressure 1 . atm 16736 1 temperature 298 . K 16736 1 stop_ save_ ############################ # Computer software used # ############################ save_OLIVIA _Software.Sf_category software _Software.Sf_framecode OLIVIA _Software.Entry_ID 16736 _Software.ID 1 _Software.Name Olivia _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Masashi Yokochi' . http://fermi.pharm.hokudai.ac.jp/olivia/ 16736 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16736 1 'data analysis' 16736 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16736 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16736 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16736 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_UNITY_INOVA_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode UNITY_INOVA_800 _NMR_spectrometer.Entry_ID 16736 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_UNITY_INOVA_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode UNITY_INOVA_600 _NMR_spectrometer.Entry_ID 16736 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16736 _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 UNITY_INOVA_800 Varian INOVA . 800 . . . 16736 1 2 UNITY_INOVA_600 Varian INOVA . 600 . . . 16736 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 16736 _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 $UNITY_INOVA_800 . . . . . . . . . . . . . . . . 16736 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $UNITY_INOVA_800 . . . . . . . . . . . . . . . . 16736 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $UNITY_INOVA_800 . . . . . . . . . . . . . . . . 16736 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $UNITY_INOVA_800 . . . . . . . . . . . . . . . . 16736 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 10 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 11 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 1 12 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $UNITY_INOVA_600 . . . . . . . . . . . . . . . . 16736 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 16736 _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 . indirect 0.251449530 . . . . . . . . . 16736 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16736 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16736 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 16736 _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' . . . 16736 1 2 '2D 1H-15N HSQC' . . . 16736 1 3 '2D 1H-13C HSQC' . . . 16736 1 4 '2D 1H-13C HSQC' . . . 16736 1 5 '3D HNCA' . . . 16736 1 6 '3D HNCA' . . . 16736 1 7 '3D HN(CO)CA' . . . 16736 1 8 '3D HN(CO)CA' . . . 16736 1 9 '3D HNCACB' . . . 16736 1 10 '3D HNCACB' . . . 16736 1 11 '3D HNCO' . . . 16736 1 12 '3D HNCO' . . . 16736 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 4 4 ASP H H 1 9.291 0.000 . 1 1.00 . . . 4 ASP H . 16736 1 2 . 1 1 4 4 ASP N N 15 126.056 0.000 . 1 1.00 . . . 4 ASP N . 16736 1 3 . 1 1 5 5 THR H H 1 8.149 0.000 . 1 1.00 . . . 5 THR H . 16736 1 4 . 1 1 5 5 THR N N 15 118.437 0.000 . 1 1.00 . . . 5 THR N . 16736 1 5 . 1 1 6 6 ASN H H 1 8.451 0.000 . 1 1.00 . . . 6 ASN H . 16736 1 6 . 1 1 6 6 ASN N N 15 116.309 0.000 . 1 1.00 . . . 6 ASN N . 16736 1 7 . 1 1 7 7 ASN H H 1 8.026 0.000 . 1 1.00 . . . 7 ASN H . 16736 1 8 . 1 1 7 7 ASN N N 15 115.573 0.000 . 1 1.00 . . . 7 ASN N . 16736 1 9 . 1 1 8 8 ASP H H 1 8.053 0.000 . 1 1.00 . . . 8 ASP H . 16736 1 10 . 1 1 8 8 ASP N N 15 115.221 0.000 . 1 1.00 . . . 8 ASP N . 16736 1 11 . 1 1 9 9 GLY H H 1 9.506 0.000 . 1 1.00 . . . 9 GLY H . 16736 1 12 . 1 1 9 9 GLY N N 15 112.112 0.000 . 1 1.00 . . . 9 GLY N . 16736 1 13 . 1 1 10 10 ALA H H 1 7.787 0.000 . 1 1.00 . . . 10 ALA H . 16736 1 14 . 1 1 10 10 ALA N N 15 121.625 0.000 . 1 1.00 . . . 10 ALA N . 16736 1 15 . 1 1 11 11 TYR H H 1 9.374 0.000 . 1 1.00 . . . 11 TYR H . 16736 1 16 . 1 1 11 11 TYR N N 15 128.539 0.000 . 1 1.00 . . . 11 TYR N . 16736 1 17 . 1 1 12 12 GLU H H 1 8.726 0.000 . 1 1.00 . . . 12 GLU H . 16736 1 18 . 1 1 12 12 GLU N N 15 123.296 0.000 . 1 1.00 . . . 12 GLU N . 16736 1 19 . 1 1 13 13 GLY H H 1 8.844 0.000 . 1 1.00 . . . 13 GLY H . 16736 1 20 . 1 1 13 13 GLY N N 15 109.721 0.000 . 1 1.00 . . . 13 GLY N . 16736 1 21 . 1 1 14 14 ASP H H 1 9.239 0.000 . 1 1.00 . . . 14 ASP H . 16736 1 22 . 1 1 14 14 ASP N N 15 127.353 0.000 . 1 1.00 . . . 14 ASP N . 16736 1 23 . 1 1 15 15 GLU H H 1 8.011 0.000 . 1 1.00 . . . 15 GLU H . 16736 1 24 . 1 1 15 15 GLU N N 15 118.121 0.000 . 1 1.00 . . . 15 GLU N . 16736 1 25 . 1 1 16 16 LEU H H 1 6.781 0.000 . 1 1.00 . . . 16 LEU H . 16736 1 26 . 1 1 16 16 LEU N N 15 111.807 0.000 . 1 1.00 . . . 16 LEU N . 16736 1 27 . 1 1 19 19 GLY H H 1 8.532 0.000 . 1 1.00 . . . 19 GLY H . 16736 1 28 . 1 1 19 19 GLY N N 15 109.198 0.000 . 1 1.00 . . . 19 GLY N . 16736 1 29 . 1 1 20 20 SER H H 1 8.221 0.000 . 1 1.00 . . . 20 SER H . 16736 1 30 . 1 1 20 20 SER N N 15 114.198 0.000 . 1 1.00 . . . 20 SER N . 16736 1 31 . 1 1 21 21 LEU H H 1 8.588 0.000 . 1 1.00 . . . 21 LEU H . 16736 1 32 . 1 1 21 21 LEU N N 15 124.079 0.000 . 1 1.00 . . . 21 LEU N . 16736 1 33 . 1 1 22 22 THR H H 1 8.647 0.000 . 1 1.00 . . . 22 THR H . 16736 1 34 . 1 1 22 22 THR N N 15 122.046 0.000 . 1 1.00 . . . 22 THR N . 16736 1 35 . 1 1 23 23 VAL H H 1 9.246 0.000 . 1 1.00 . . . 23 VAL H . 16736 1 36 . 1 1 23 23 VAL N N 15 129.120 0.000 . 1 1.00 . . . 23 VAL N . 16736 1 37 . 1 1 24 24 LYS H H 1 8.607 0.000 . 1 1.00 . . . 24 LYS H . 16736 1 38 . 1 1 24 24 LYS N N 15 128.092 0.000 . 1 1.00 . . . 24 LYS N . 16736 1 39 . 1 1 25 25 ALA H H 1 9.306 0.000 . 1 1.00 . . . 25 ALA H . 16736 1 40 . 1 1 25 25 ALA N N 15 128.675 0.000 . 1 1.00 . . . 25 ALA N . 16736 1 41 . 1 1 26 26 TYR H H 1 9.049 0.000 . 1 1.00 . . . 26 TYR H . 16736 1 42 . 1 1 26 26 TYR N N 15 122.021 0.000 . 1 1.00 . . . 26 TYR N . 16736 1 43 . 1 1 27 27 LEU H H 1 9.394 0.000 . 1 1.00 . . . 27 LEU H . 16736 1 44 . 1 1 27 27 LEU N N 15 127.126 0.000 . 1 1.00 . . . 27 LEU N . 16736 1 45 . 1 1 28 28 LEU H H 1 9.002 0.000 . 1 1.00 . . . 28 LEU H . 16736 1 46 . 1 1 28 28 LEU N N 15 128.517 0.000 . 1 1.00 . . . 28 LEU N . 16736 1 47 . 1 1 29 29 GLY H H 1 8.580 0.000 . 1 1.00 . . . 29 GLY H . 16736 1 48 . 1 1 29 29 GLY N N 15 109.671 0.000 . 1 1.00 . . . 29 GLY N . 16736 1 49 . 1 1 30 30 LYS H H 1 8.670 0.000 . 1 1.00 . . . 30 LYS H . 16736 1 50 . 1 1 30 30 LYS N N 15 123.467 0.000 . 1 1.00 . . . 30 LYS N . 16736 1 51 . 1 1 31 31 GLU H H 1 8.660 0.000 . 1 1.00 . . . 31 GLU H . 16736 1 52 . 1 1 31 31 GLU N N 15 118.929 0.000 . 1 1.00 . . . 31 GLU N . 16736 1 53 . 1 1 32 32 GLU H H 1 8.256 0.000 . 1 1.00 . . . 32 GLU H . 16736 1 54 . 1 1 32 32 GLU N N 15 114.966 0.000 . 1 1.00 . . . 32 GLU N . 16736 1 55 . 1 1 33 33 ALA H H 1 7.650 0.000 . 1 1.00 . . . 33 ALA H . 16736 1 56 . 1 1 33 33 ALA N N 15 121.112 0.000 . 1 1.00 . . . 33 ALA N . 16736 1 57 . 1 1 34 34 ALA H H 1 8.834 0.000 . 1 1.00 . . . 34 ALA H . 16736 1 58 . 1 1 34 34 ALA N N 15 124.327 0.000 . 1 1.00 . . . 34 ALA N . 16736 1 59 . 1 1 35 35 ARG H H 1 9.313 0.000 . 1 1.00 . . . 35 ARG H . 16736 1 60 . 1 1 35 35 ARG N N 15 123.048 0.000 . 1 1.00 . . . 35 ARG N . 16736 1 61 . 1 1 36 36 GLU H H 1 7.656 0.000 . 1 1.00 . . . 36 GLU H . 16736 1 62 . 1 1 36 36 GLU N N 15 118.943 0.000 . 1 1.00 . . . 36 GLU N . 16736 1 63 . 1 1 38 38 ARG H H 1 8.856 0.000 . 1 1.00 . . . 38 ARG H . 16736 1 64 . 1 1 38 38 ARG N N 15 123.245 0.000 . 1 1.00 . . . 38 ARG N . 16736 1 65 . 1 1 39 39 ARG H H 1 8.864 0.000 . 1 1.00 . . . 39 ARG H . 16736 1 66 . 1 1 39 39 ARG N N 15 119.498 0.000 . 1 1.00 . . . 39 ARG N . 16736 1 67 . 1 1 40 40 PHE H H 1 8.981 0.000 . 1 1.00 . . . 40 PHE H . 16736 1 68 . 1 1 40 40 PHE N N 15 115.851 0.000 . 1 1.00 . . . 40 PHE N . 16736 1 69 . 1 1 41 41 SER H H 1 9.100 0.000 . 1 1.00 . . . 41 SER H . 16736 1 70 . 1 1 41 41 SER N N 15 116.465 0.000 . 1 1.00 . . . 41 SER N . 16736 1 71 . 1 1 42 42 PHE H H 1 9.506 0.000 . 1 1.00 . . . 42 PHE H . 16736 1 72 . 1 1 42 42 PHE N N 15 125.635 0.000 . 1 1.00 . . . 42 PHE N . 16736 1 73 . 1 1 47 47 GLU H H 1 8.305 0.000 . 1 1.00 . . . 47 GLU H . 16736 1 74 . 1 1 47 47 GLU N N 15 121.773 0.000 . 1 1.00 . . . 47 GLU N . 16736 1 75 . 1 1 49 49 GLU H H 1 8.525 0.000 . 1 1.00 . . . 49 GLU H . 16736 1 76 . 1 1 49 49 GLU N N 15 119.794 0.000 . 1 1.00 . . . 49 GLU N . 16736 1 77 . 1 1 50 50 ALA H H 1 8.197 0.000 . 1 1.00 . . . 50 ALA H . 16736 1 78 . 1 1 50 50 ALA N N 15 123.929 0.000 . 1 1.00 . . . 50 ALA N . 16736 1 79 . 1 1 51 51 GLU H H 1 8.357 0.000 . 1 1.00 . . . 51 GLU H . 16736 1 80 . 1 1 51 51 GLU N N 15 118.677 0.000 . 1 1.00 . . . 51 GLU N . 16736 1 81 . 1 1 52 52 ALA H H 1 8.171 0.000 . 1 1.00 . . . 52 ALA H . 16736 1 82 . 1 1 52 52 ALA N N 15 123.471 0.000 . 1 1.00 . . . 52 ALA N . 16736 1 83 . 1 1 53 53 ALA H H 1 8.126 0.000 . 1 1.00 . . . 53 ALA H . 16736 1 84 . 1 1 53 53 ALA N N 15 121.966 0.000 . 1 1.00 . . . 53 ALA N . 16736 1 85 . 1 1 54 54 ALA H H 1 8.145 0.000 . 1 1.00 . . . 54 ALA H . 16736 1 86 . 1 1 54 54 ALA N N 15 122.463 0.000 . 1 1.00 . . . 54 ALA N . 16736 1 87 . 1 1 55 55 GLY H H 1 8.152 0.000 . 1 1.00 . . . 55 GLY H . 16736 1 88 . 1 1 55 55 GLY N N 15 108.398 0.000 . 1 1.00 . . . 55 GLY N . 16736 1 89 . 1 1 57 57 GLY H H 1 8.731 0.000 . 1 1.00 . . . 57 GLY H . 16736 1 90 . 1 1 57 57 GLY N N 15 110.677 0.000 . 1 1.00 . . . 57 GLY N . 16736 1 91 . 1 1 59 59 SER H H 1 8.689 0.000 . 1 1.00 . . . 59 SER H . 16736 1 92 . 1 1 59 59 SER N N 15 113.613 0.000 . 1 1.00 . . . 59 SER N . 16736 1 93 . 1 1 60 60 GLU H H 1 8.450 0.000 . 1 1.00 . . . 60 GLU H . 16736 1 94 . 1 1 60 60 GLU N N 15 122.836 0.000 . 1 1.00 . . . 60 GLU N . 16736 1 95 . 1 1 61 61 ARG H H 1 8.478 0.000 . 1 1.00 . . . 61 ARG H . 16736 1 96 . 1 1 61 61 ARG N N 15 118.543 0.000 . 1 1.00 . . . 61 ARG N . 16736 1 97 . 1 1 62 62 LEU H H 1 8.819 0.000 . 1 1.00 . . . 62 LEU H . 16736 1 98 . 1 1 62 62 LEU N N 15 123.033 0.000 . 1 1.00 . . . 62 LEU N . 16736 1 99 . 1 1 63 63 LEU H H 1 8.827 0.000 . 1 1.00 . . . 63 LEU H . 16736 1 100 . 1 1 63 63 LEU N N 15 118.370 0.000 . 1 1.00 . . . 63 LEU N . 16736 1 101 . 1 1 64 64 SER H H 1 8.472 0.000 . 1 1.00 . . . 64 SER H . 16736 1 102 . 1 1 64 64 SER N N 15 116.720 0.000 . 1 1.00 . . . 64 SER N . 16736 1 103 . 1 1 65 65 ARG H H 1 7.721 0.000 . 1 1.00 . . . 65 ARG H . 16736 1 104 . 1 1 65 65 ARG N N 15 122.587 0.000 . 1 1.00 . . . 65 ARG N . 16736 1 105 . 1 1 66 66 VAL H H 1 7.995 0.000 . 1 1.00 . . . 66 VAL H . 16736 1 106 . 1 1 66 66 VAL N N 15 118.121 0.000 . 1 1.00 . . . 66 VAL N . 16736 1 107 . 1 1 67 67 ALA H H 1 7.531 0.000 . 1 1.00 . . . 67 ALA H . 16736 1 108 . 1 1 67 67 ALA N N 15 118.262 0.000 . 1 1.00 . . . 67 ALA N . 16736 1 109 . 1 1 68 68 VAL H H 1 7.263 0.000 . 1 1.00 . . . 68 VAL H . 16736 1 110 . 1 1 68 68 VAL N N 15 114.314 0.000 . 1 1.00 . . . 68 VAL N . 16736 1 111 . 1 1 69 69 LEU H H 1 7.617 0.000 . 1 1.00 . . . 69 LEU H . 16736 1 112 . 1 1 69 69 LEU N N 15 120.788 0.000 . 1 1.00 . . . 69 LEU N . 16736 1 113 . 1 1 70 70 PHE H H 1 7.328 0.000 . 1 1.00 . . . 70 PHE H . 16736 1 114 . 1 1 70 70 PHE N N 15 114.756 0.000 . 1 1.00 . . . 70 PHE N . 16736 1 115 . 1 1 72 72 ALA H H 1 8.114 0.000 . 1 1.00 . . . 72 ALA H . 16736 1 116 . 1 1 72 72 ALA N N 15 117.543 0.000 . 1 1.00 . . . 72 ALA N . 16736 1 117 . 1 1 73 73 LEU H H 1 7.767 0.000 . 1 1.00 . . . 73 LEU H . 16736 1 118 . 1 1 73 73 LEU N N 15 116.774 0.000 . 1 1.00 . . . 73 LEU N . 16736 1 119 . 1 1 74 74 ARG H H 1 8.614 0.000 . 1 1.00 . . . 74 ARG H . 16736 1 120 . 1 1 74 74 ARG N N 15 120.773 0.000 . 1 1.00 . . . 74 ARG N . 16736 1 121 . 1 1 76 76 GLY H H 1 8.729 0.000 . 1 1.00 . . . 76 GLY H . 16736 1 122 . 1 1 76 76 GLY N N 15 113.479 0.000 . 1 1.00 . . . 76 GLY N . 16736 1 123 . 1 1 77 77 GLY H H 1 8.586 0.000 . 1 1.00 . . . 77 GLY H . 16736 1 124 . 1 1 77 77 GLY N N 15 107.420 0.000 . 1 1.00 . . . 77 GLY N . 16736 1 125 . 1 1 78 78 PHE H H 1 7.171 0.000 . 1 1.00 . . . 78 PHE H . 16736 1 126 . 1 1 78 78 PHE N N 15 114.756 0.000 . 1 1.00 . . . 78 PHE N . 16736 1 127 . 1 1 79 79 GLN H H 1 9.296 0.000 . 1 1.00 . . . 79 GLN H . 16736 1 128 . 1 1 79 79 GLN N N 15 120.103 0.000 . 1 1.00 . . . 79 GLN N . 16736 1 129 . 1 1 80 80 ALA H H 1 9.559 0.000 . 1 1.00 . . . 80 ALA H . 16736 1 130 . 1 1 80 80 ALA N N 15 130.627 0.000 . 1 1.00 . . . 80 ALA N . 16736 1 131 . 1 1 82 82 TYR H H 1 9.401 0.000 . 1 1.00 . . . 82 TYR H . 16736 1 132 . 1 1 82 82 TYR N N 15 120.256 0.000 . 1 1.00 . . . 82 TYR N . 16736 1 133 . 1 1 83 83 ARG H H 1 9.424 0.000 . 1 1.00 . . . 83 ARG H . 16736 1 134 . 1 1 83 83 ARG N N 15 121.454 0.000 . 1 1.00 . . . 83 ARG N . 16736 1 135 . 1 1 84 84 ALA H H 1 8.581 0.000 . 1 1.00 . . . 84 ALA H . 16736 1 136 . 1 1 84 84 ALA N N 15 130.079 0.000 . 1 1.00 . . . 84 ALA N . 16736 1 137 . 1 1 85 85 GLU H H 1 8.526 0.000 . 1 1.00 . . . 85 GLU H . 16736 1 138 . 1 1 85 85 GLU N N 15 121.810 0.000 . 1 1.00 . . . 85 GLU N . 16736 1 139 . 1 1 86 86 ARG H H 1 8.418 0.000 . 1 1.00 . . . 86 ARG H . 16736 1 140 . 1 1 86 86 ARG N N 15 115.344 0.000 . 1 1.00 . . . 86 ARG N . 16736 1 141 . 1 1 87 87 GLY H H 1 8.039 0.000 . 1 1.00 . . . 87 GLY H . 16736 1 142 . 1 1 87 87 GLY N N 15 106.931 0.000 . 1 1.00 . . . 87 GLY N . 16736 1 143 . 1 1 88 88 ASP H H 1 8.150 0.000 . 1 1.00 . . . 88 ASP H . 16736 1 144 . 1 1 88 88 ASP N N 15 119.252 0.000 . 1 1.00 . . . 88 ASP N . 16736 1 145 . 1 1 89 89 LEU H H 1 8.318 0.000 . 1 1.00 . . . 89 LEU H . 16736 1 146 . 1 1 89 89 LEU N N 15 119.985 0.000 . 1 1.00 . . . 89 LEU N . 16736 1 147 . 1 1 90 90 VAL H H 1 9.094 0.000 . 1 1.00 . . . 90 VAL H . 16736 1 148 . 1 1 90 90 VAL N N 15 126.355 0.000 . 1 1.00 . . . 90 VAL N . 16736 1 149 . 1 1 91 91 ALA H H 1 8.693 0.000 . 1 1.00 . . . 91 ALA H . 16736 1 150 . 1 1 91 91 ALA N N 15 129.852 0.000 . 1 1.00 . . . 91 ALA N . 16736 1 151 . 1 1 92 92 PHE H H 1 7.963 0.000 . 1 1.00 . . . 92 PHE H . 16736 1 152 . 1 1 92 92 PHE N N 15 115.693 0.000 . 1 1.00 . . . 92 PHE N . 16736 1 153 . 1 1 93 93 SER H H 1 9.345 0.000 . 1 1.00 . . . 93 SER H . 16736 1 154 . 1 1 93 93 SER N N 15 113.970 0.000 . 1 1.00 . . . 93 SER N . 16736 1 155 . 1 1 94 94 SER H H 1 8.254 0.000 . 1 1.00 . . . 94 SER H . 16736 1 156 . 1 1 94 94 SER N N 15 116.601 0.000 . 1 1.00 . . . 94 SER N . 16736 1 157 . 1 1 95 95 ASP H H 1 9.278 0.000 . 1 1.00 . . . 95 ASP H . 16736 1 158 . 1 1 95 95 ASP N N 15 122.467 0.000 . 1 1.00 . . . 95 ASP N . 16736 1 159 . 1 1 96 96 GLU H H 1 9.127 0.000 . 1 1.00 . . . 96 GLU H . 16736 1 160 . 1 1 96 96 GLU N N 15 121.634 0.000 . 1 1.00 . . . 96 GLU N . 16736 1 161 . 1 1 97 97 GLU H H 1 7.869 0.000 . 1 1.00 . . . 97 GLU H . 16736 1 162 . 1 1 97 97 GLU N N 15 119.935 0.000 . 1 1.00 . . . 97 GLU N . 16736 1 163 . 1 1 98 98 LEU H H 1 8.442 0.000 . 1 1.00 . . . 98 LEU H . 16736 1 164 . 1 1 98 98 LEU N N 15 121.506 0.000 . 1 1.00 . . . 98 LEU N . 16736 1 165 . 1 1 99 99 THR H H 1 8.395 0.000 . 1 1.00 . . . 99 THR H . 16736 1 166 . 1 1 99 99 THR N N 15 116.066 0.000 . 1 1.00 . . . 99 THR N . 16736 1 167 . 1 1 100 100 MET H H 1 7.573 0.000 . 1 1.00 . . . 100 MET H . 16736 1 168 . 1 1 100 100 MET N N 15 120.994 0.000 . 1 1.00 . . . 100 MET N . 16736 1 169 . 1 1 101 101 ALA H H 1 7.939 0.000 . 1 1.00 . . . 101 ALA H . 16736 1 170 . 1 1 101 101 ALA N N 15 123.500 0.000 . 1 1.00 . . . 101 ALA N . 16736 1 171 . 1 1 102 102 MET H H 1 7.926 0.000 . 1 1.00 . . . 102 MET H . 16736 1 172 . 1 1 102 102 MET N N 15 114.882 0.000 . 1 1.00 . . . 102 MET N . 16736 1 173 . 1 1 103 103 SER H H 1 7.622 0.000 . 1 1.00 . . . 103 SER H . 16736 1 174 . 1 1 103 103 SER N N 15 116.150 0.000 . 1 1.00 . . . 103 SER N . 16736 1 175 . 1 1 104 104 TYR H H 1 7.245 0.000 . 1 1.00 . . . 104 TYR H . 16736 1 176 . 1 1 104 104 TYR N N 15 118.976 0.000 . 1 1.00 . . . 104 TYR N . 16736 1 177 . 1 1 105 105 VAL H H 1 7.305 0.000 . 1 1.00 . . . 105 VAL H . 16736 1 178 . 1 1 105 105 VAL N N 15 121.203 0.000 . 1 1.00 . . . 105 VAL N . 16736 1 179 . 1 1 106 106 LYS H H 1 8.663 0.000 . 1 1.00 . . . 106 LYS H . 16736 1 180 . 1 1 106 106 LYS N N 15 126.296 0.000 . 1 1.00 . . . 106 LYS N . 16736 1 181 . 1 1 107 107 ASP H H 1 8.610 0.000 . 1 1.00 . . . 107 ASP H . 16736 1 182 . 1 1 107 107 ASP N N 15 121.423 0.000 . 1 1.00 . . . 107 ASP N . 16736 1 183 . 1 1 108 108 ASP H H 1 8.274 0.000 . 1 1.00 . . . 108 ASP H . 16736 1 184 . 1 1 108 108 ASP N N 15 113.325 0.000 . 1 1.00 . . . 108 ASP N . 16736 1 185 . 1 1 109 109 ILE H H 1 7.865 0.000 . 1 1.00 . . . 109 ILE H . 16736 1 186 . 1 1 109 109 ILE N N 15 118.369 0.000 . 1 1.00 . . . 109 ILE N . 16736 1 187 . 1 1 110 110 PHE H H 1 9.205 0.000 . 1 1.00 . . . 110 PHE H . 16736 1 188 . 1 1 110 110 PHE N N 15 128.296 0.000 . 1 1.00 . . . 110 PHE N . 16736 1 189 . 1 1 111 111 ARG H H 1 8.723 0.000 . 1 1.00 . . . 111 ARG H . 16736 1 190 . 1 1 111 111 ARG N N 15 128.964 0.000 . 1 1.00 . . . 111 ARG N . 16736 1 191 . 1 1 112 112 ILE H H 1 8.598 0.000 . 1 1.00 . . . 112 ILE H . 16736 1 192 . 1 1 112 112 ILE N N 15 114.751 0.000 . 1 1.00 . . . 112 ILE N . 16736 1 193 . 1 1 113 113 TYR H H 1 9.131 0.000 . 1 1.00 . . . 113 TYR H . 16736 1 194 . 1 1 113 113 TYR N N 15 121.239 0.000 . 1 1.00 . . . 113 TYR N . 16736 1 195 . 1 1 114 114 ILE H H 1 9.928 0.000 . 1 1.00 . . . 114 ILE H . 16736 1 196 . 1 1 114 114 ILE N N 15 127.981 0.000 . 1 1.00 . . . 114 ILE N . 16736 1 197 . 1 1 115 115 LYS H H 1 8.623 0.000 . 1 1.00 . . . 115 LYS H . 16736 1 198 . 1 1 115 115 LYS N N 15 123.620 0.000 . 1 1.00 . . . 115 LYS N . 16736 1 199 . 1 1 116 116 GLU H H 1 9.171 0.000 . 1 1.00 . . . 116 GLU H . 16736 1 200 . 1 1 116 116 GLU N N 15 124.454 0.000 . 1 1.00 . . . 116 GLU N . 16736 1 201 . 1 1 117 117 LYS H H 1 7.855 0.000 . 1 1.00 . . . 117 LYS H . 16736 1 202 . 1 1 117 117 LYS N N 15 128.284 0.000 . 1 1.00 . . . 117 LYS N . 16736 1 203 . 2 2 2 2 MET H H 1 8.484 0.000 . 1 1.00 . . . 2 MET H . 16736 1 204 . 2 2 2 2 MET N N 15 121.515 0.000 . 1 1.00 . . . 2 MET N . 16736 1 205 . 2 2 3 3 SER H H 1 8.367 0.000 . 1 1.00 . . . 3 SER H . 16736 1 206 . 2 2 3 3 SER N N 15 117.580 0.000 . 1 1.00 . . . 3 SER N . 16736 1 207 . 2 2 4 4 LEU H H 1 8.861 0.000 . 1 1.00 . . . 4 LEU H . 16736 1 208 . 2 2 4 4 LEU N N 15 123.566 0.000 . 1 1.00 . . . 4 LEU N . 16736 1 209 . 2 2 5 5 THR H H 1 8.530 0.000 . 1 1.00 . . . 5 THR H . 16736 1 210 . 2 2 5 5 THR N N 15 119.379 0.000 . 1 1.00 . . . 5 THR N . 16736 1 211 . 2 2 6 6 VAL H H 1 9.209 0.000 . 1 1.00 . . . 6 VAL H . 16736 1 212 . 2 2 6 6 VAL N N 15 129.244 0.000 . 1 1.00 . . . 6 VAL N . 16736 1 213 . 2 2 7 7 GLU H H 1 8.457 0.000 . 1 1.00 . . . 7 GLU H . 16736 1 214 . 2 2 7 7 GLU N N 15 127.298 0.000 . 1 1.00 . . . 7 GLU N . 16736 1 215 . 2 2 8 8 ALA H H 1 9.050 0.000 . 1 1.00 . . . 8 ALA H . 16736 1 216 . 2 2 8 8 ALA N N 15 126.585 0.000 . 1 1.00 . . . 8 ALA N . 16736 1 217 . 2 2 9 9 TYR H H 1 8.960 0.000 . 1 1.00 . . . 9 TYR H . 16736 1 218 . 2 2 9 9 TYR N N 15 122.354 0.000 . 1 1.00 . . . 9 TYR N . 16736 1 219 . 2 2 10 10 LEU H H 1 8.950 0.000 . 1 1.00 . . . 10 LEU H . 16736 1 220 . 2 2 10 10 LEU N N 15 126.700 0.000 . 1 1.00 . . . 10 LEU N . 16736 1 221 . 2 2 11 11 LEU H H 1 8.916 0.000 . 1 1.00 . . . 11 LEU H . 16736 1 222 . 2 2 11 11 LEU N N 15 128.319 0.000 . 1 1.00 . . . 11 LEU N . 16736 1 223 . 2 2 12 12 GLY H H 1 8.572 0.000 . 1 1.00 . . . 12 GLY H . 16736 1 224 . 2 2 12 12 GLY N N 15 109.890 0.000 . 1 1.00 . . . 12 GLY N . 16736 1 225 . 2 2 13 13 LYS H H 1 8.657 0.000 . 1 1.00 . . . 13 LYS H . 16736 1 226 . 2 2 13 13 LYS N N 15 123.188 0.000 . 1 1.00 . . . 13 LYS N . 16736 1 227 . 2 2 14 14 GLU H H 1 8.659 0.000 . 1 1.00 . . . 14 GLU H . 16736 1 228 . 2 2 14 14 GLU N N 15 119.088 0.000 . 1 1.00 . . . 14 GLU N . 16736 1 229 . 2 2 15 15 GLU H H 1 8.366 0.000 . 1 1.00 . . . 15 GLU H . 16736 1 230 . 2 2 15 15 GLU N N 15 115.870 0.000 . 1 1.00 . . . 15 GLU N . 16736 1 231 . 2 2 16 16 ALA H H 1 7.741 0.000 . 1 1.00 . . . 16 ALA H . 16736 1 232 . 2 2 16 16 ALA N N 15 121.125 0.000 . 1 1.00 . . . 16 ALA N . 16736 1 233 . 2 2 17 17 ALA H H 1 8.651 0.000 . 1 1.00 . . . 17 ALA H . 16736 1 234 . 2 2 17 17 ALA N N 15 124.032 0.000 . 1 1.00 . . . 17 ALA N . 16736 1 235 . 2 2 18 18 ARG H H 1 9.056 0.000 . 1 1.00 . . . 18 ARG H . 16736 1 236 . 2 2 18 18 ARG N N 15 122.563 0.000 . 1 1.00 . . . 18 ARG N . 16736 1 237 . 2 2 19 19 GLU H H 1 7.687 0.000 . 1 1.00 . . . 19 GLU H . 16736 1 238 . 2 2 19 19 GLU N N 15 117.584 0.000 . 1 1.00 . . . 19 GLU N . 16736 1 239 . 2 2 21 21 ARG H H 1 8.959 0.000 . 1 1.00 . . . 21 ARG H . 16736 1 240 . 2 2 21 21 ARG N N 15 125.870 0.000 . 1 1.00 . . . 21 ARG N . 16736 1 241 . 2 2 22 22 ARG H H 1 8.576 0.000 . 1 1.00 . . . 22 ARG H . 16736 1 242 . 2 2 22 22 ARG N N 15 121.041 0.000 . 1 1.00 . . . 22 ARG N . 16736 1 243 . 2 2 23 23 PHE H H 1 8.880 0.000 . 1 1.00 . . . 23 PHE H . 16736 1 244 . 2 2 23 23 PHE N N 15 118.253 0.000 . 1 1.00 . . . 23 PHE N . 16736 1 245 . 2 2 24 24 SER H H 1 8.790 0.000 . 1 1.00 . . . 24 SER H . 16736 1 246 . 2 2 24 24 SER N N 15 116.267 0.000 . 1 1.00 . . . 24 SER N . 16736 1 247 . 2 2 25 25 PHE H H 1 9.074 0.000 . 1 1.00 . . . 25 PHE H . 16736 1 248 . 2 2 25 25 PHE N N 15 125.972 0.000 . 1 1.00 . . . 25 PHE N . 16736 1 249 . 2 2 26 26 SER H H 1 7.754 0.000 . 1 1.00 . . . 26 SER H . 16736 1 250 . 2 2 26 26 SER N N 15 121.145 0.000 . 1 1.00 . . . 26 SER N . 16736 1 251 . 2 2 27 27 PHE H H 1 8.667 0.000 . 1 1.00 . . . 27 PHE H . 16736 1 252 . 2 2 27 27 PHE N N 15 124.032 0.000 . 1 1.00 . . . 27 PHE N . 16736 1 253 . 2 2 28 28 SER H H 1 8.099 0.000 . 1 1.00 . . . 28 SER H . 16736 1 254 . 2 2 28 28 SER N N 15 116.915 0.000 . 1 1.00 . . . 28 SER N . 16736 1 255 . 2 2 30 30 GLU H H 1 8.256 0.000 . 1 1.00 . . . 30 GLU H . 16736 1 256 . 2 2 30 30 GLU N N 15 121.286 0.000 . 1 1.00 . . . 30 GLU N . 16736 1 257 . 2 2 32 32 GLU H H 1 8.609 0.000 . 1 1.00 . . . 32 GLU H . 16736 1 258 . 2 2 32 32 GLU N N 15 120.015 0.000 . 1 1.00 . . . 32 GLU N . 16736 1 259 . 2 2 33 33 ALA H H 1 8.236 0.000 . 1 1.00 . . . 33 ALA H . 16736 1 260 . 2 2 33 33 ALA N N 15 124.030 0.000 . 1 1.00 . . . 33 ALA N . 16736 1 261 . 2 2 34 34 GLU H H 1 8.303 0.000 . 1 1.00 . . . 34 GLU H . 16736 1 262 . 2 2 34 34 GLU N N 15 118.561 0.000 . 1 1.00 . . . 34 GLU N . 16736 1 263 . 2 2 35 35 ALA H H 1 8.115 0.000 . 1 1.00 . . . 35 ALA H . 16736 1 264 . 2 2 35 35 ALA N N 15 123.623 0.000 . 1 1.00 . . . 35 ALA N . 16736 1 265 . 2 2 36 36 ALA H H 1 8.110 0.000 . 1 1.00 . . . 36 ALA H . 16736 1 266 . 2 2 36 36 ALA N N 15 122.465 0.000 . 1 1.00 . . . 36 ALA N . 16736 1 267 . 2 2 37 37 ALA H H 1 8.168 0.000 . 1 1.00 . . . 37 ALA H . 16736 1 268 . 2 2 37 37 ALA N N 15 122.647 0.000 . 1 1.00 . . . 37 ALA N . 16736 1 269 . 2 2 38 38 GLY H H 1 8.097 0.000 . 1 1.00 . . . 38 GLY H . 16736 1 270 . 2 2 38 38 GLY N N 15 108.528 0.000 . 1 1.00 . . . 38 GLY N . 16736 1 271 . 2 2 40 40 GLY H H 1 8.877 0.000 . 1 1.00 . . . 40 GLY H . 16736 1 272 . 2 2 40 40 GLY N N 15 111.010 0.000 . 1 1.00 . . . 40 GLY N . 16736 1 273 . 2 2 42 42 SER H H 1 8.907 0.000 . 1 1.00 . . . 42 SER H . 16736 1 274 . 2 2 42 42 SER N N 15 113.672 0.000 . 1 1.00 . . . 42 SER N . 16736 1 275 . 2 2 43 43 GLU H H 1 8.473 0.000 . 1 1.00 . . . 43 GLU H . 16736 1 276 . 2 2 43 43 GLU N N 15 123.457 0.000 . 1 1.00 . . . 43 GLU N . 16736 1 277 . 2 2 44 44 ARG H H 1 8.624 0.000 . 1 1.00 . . . 44 ARG H . 16736 1 278 . 2 2 44 44 ARG N N 15 118.949 0.000 . 1 1.00 . . . 44 ARG N . 16736 1 279 . 2 2 45 45 LEU H H 1 8.731 0.000 . 1 1.00 . . . 45 LEU H . 16736 1 280 . 2 2 45 45 LEU N N 15 122.623 0.000 . 1 1.00 . . . 45 LEU N . 16736 1 281 . 2 2 46 46 LEU H H 1 8.689 0.000 . 1 1.00 . . . 46 LEU H . 16736 1 282 . 2 2 46 46 LEU N N 15 118.388 0.000 . 1 1.00 . . . 46 LEU N . 16736 1 283 . 2 2 47 47 SER H H 1 8.456 0.000 . 1 1.00 . . . 47 SER H . 16736 1 284 . 2 2 47 47 SER N N 15 116.598 0.000 . 1 1.00 . . . 47 SER N . 16736 1 285 . 2 2 48 48 ARG H H 1 7.666 0.000 . 1 1.00 . . . 48 ARG H . 16736 1 286 . 2 2 48 48 ARG N N 15 122.486 0.000 . 1 1.00 . . . 48 ARG N . 16736 1 287 . 2 2 49 49 VAL H H 1 7.952 0.000 . 1 1.00 . . . 49 VAL H . 16736 1 288 . 2 2 49 49 VAL N N 15 118.538 0.000 . 1 1.00 . . . 49 VAL N . 16736 1 289 . 2 2 50 50 ALA H H 1 7.475 0.000 . 1 1.00 . . . 50 ALA H . 16736 1 290 . 2 2 50 50 ALA N N 15 118.583 0.000 . 1 1.00 . . . 50 ALA N . 16736 1 291 . 2 2 51 51 VAL H H 1 7.136 0.000 . 1 1.00 . . . 51 VAL H . 16736 1 292 . 2 2 51 51 VAL N N 15 113.914 0.000 . 1 1.00 . . . 51 VAL N . 16736 1 293 . 2 2 52 52 LEU H H 1 7.473 0.000 . 1 1.00 . . . 52 LEU H . 16736 1 294 . 2 2 52 52 LEU N N 15 119.996 0.000 . 1 1.00 . . . 52 LEU N . 16736 1 295 . 2 2 53 53 PHE H H 1 7.333 0.000 . 1 1.00 . . . 53 PHE H . 16736 1 296 . 2 2 53 53 PHE N N 15 116.292 0.000 . 1 1.00 . . . 53 PHE N . 16736 1 297 . 2 2 55 55 ALA H H 1 8.297 0.000 . 1 1.00 . . . 55 ALA H . 16736 1 298 . 2 2 55 55 ALA N N 15 118.977 0.000 . 1 1.00 . . . 55 ALA N . 16736 1 299 . 2 2 56 56 LEU H H 1 8.006 0.000 . 1 1.00 . . . 56 LEU H . 16736 1 300 . 2 2 56 56 LEU N N 15 117.988 0.000 . 1 1.00 . . . 56 LEU N . 16736 1 301 . 2 2 57 57 ARG H H 1 8.775 0.000 . 1 1.00 . . . 57 ARG H . 16736 1 302 . 2 2 57 57 ARG N N 15 121.906 0.000 . 1 1.00 . . . 57 ARG N . 16736 1 303 . 2 2 59 59 GLY H H 1 8.767 0.000 . 1 1.00 . . . 59 GLY H . 16736 1 304 . 2 2 59 59 GLY N N 15 113.484 0.000 . 1 1.00 . . . 59 GLY N . 16736 1 305 . 2 2 60 60 GLY H H 1 8.664 0.000 . 1 1.00 . . . 60 GLY H . 16736 1 306 . 2 2 60 60 GLY N N 15 107.822 0.000 . 1 1.00 . . . 60 GLY N . 16736 1 307 . 2 2 61 61 PHE H H 1 7.251 0.000 . 1 1.00 . . . 61 PHE H . 16736 1 308 . 2 2 61 61 PHE N N 15 115.018 0.000 . 1 1.00 . . . 61 PHE N . 16736 1 309 . 2 2 62 62 GLN H H 1 9.277 0.000 . 1 1.00 . . . 62 GLN H . 16736 1 310 . 2 2 62 62 GLN N N 15 120.683 0.000 . 1 1.00 . . . 62 GLN N . 16736 1 311 . 2 2 63 63 ALA H H 1 9.514 0.000 . 1 1.00 . . . 63 ALA H . 16736 1 312 . 2 2 63 63 ALA N N 15 131.019 0.000 . 1 1.00 . . . 63 ALA N . 16736 1 313 . 2 2 65 65 TYR H H 1 9.333 0.000 . 1 1.00 . . . 65 TYR H . 16736 1 314 . 2 2 65 65 TYR N N 15 120.231 0.000 . 1 1.00 . . . 65 TYR N . 16736 1 315 . 2 2 66 66 ARG H H 1 9.346 0.000 . 1 1.00 . . . 66 ARG H . 16736 1 316 . 2 2 66 66 ARG N N 15 122.626 0.000 . 1 1.00 . . . 66 ARG N . 16736 1 317 . 2 2 67 67 ASP H H 1 8.150 0.000 . 1 1.00 . . . 67 ASP H . 16736 1 318 . 2 2 67 67 ASP N N 15 126.218 0.000 . 1 1.00 . . . 67 ASP N . 16736 1 319 . 2 2 68 68 GLU H H 1 10.157 0.000 . 1 1.00 . . . 68 GLU H . 16736 1 320 . 2 2 68 68 GLU N N 15 118.825 0.000 . 1 1.00 . . . 68 GLU N . 16736 1 321 . 2 2 69 69 ASP H H 1 7.717 0.000 . 1 1.00 . . . 69 ASP H . 16736 1 322 . 2 2 69 69 ASP N N 15 120.884 0.000 . 1 1.00 . . . 69 ASP N . 16736 1 323 . 2 2 70 70 GLY H H 1 8.250 0.000 . 1 1.00 . . . 70 GLY H . 16736 1 324 . 2 2 70 70 GLY N N 15 108.273 0.000 . 1 1.00 . . . 70 GLY N . 16736 1 325 . 2 2 71 71 ASP H H 1 7.391 0.000 . 1 1.00 . . . 71 ASP H . 16736 1 326 . 2 2 71 71 ASP N N 15 119.654 0.000 . 1 1.00 . . . 71 ASP N . 16736 1 327 . 2 2 72 72 LEU H H 1 8.133 0.000 . 1 1.00 . . . 72 LEU H . 16736 1 328 . 2 2 72 72 LEU N N 15 118.563 0.000 . 1 1.00 . . . 72 LEU N . 16736 1 329 . 2 2 73 73 VAL H H 1 9.234 0.000 . 1 1.00 . . . 73 VAL H . 16736 1 330 . 2 2 73 73 VAL N N 15 129.262 0.000 . 1 1.00 . . . 73 VAL N . 16736 1 331 . 2 2 74 74 ALA H H 1 8.602 0.000 . 1 1.00 . . . 74 ALA H . 16736 1 332 . 2 2 74 74 ALA N N 15 130.761 0.000 . 1 1.00 . . . 74 ALA N . 16736 1 333 . 2 2 75 75 PHE H H 1 7.848 0.000 . 1 1.00 . . . 75 PHE H . 16736 1 334 . 2 2 75 75 PHE N N 15 112.207 0.000 . 1 1.00 . . . 75 PHE N . 16736 1 335 . 2 2 76 76 SER H H 1 8.757 0.000 . 1 1.00 . . . 76 SER H . 16736 1 336 . 2 2 76 76 SER N N 15 113.356 0.000 . 1 1.00 . . . 76 SER N . 16736 1 337 . 2 2 77 77 SER H H 1 7.953 0.000 . 1 1.00 . . . 77 SER H . 16736 1 338 . 2 2 77 77 SER N N 15 114.024 0.000 . 1 1.00 . . . 77 SER N . 16736 1 339 . 2 2 78 78 ASP H H 1 9.413 0.000 . 1 1.00 . . . 78 ASP H . 16736 1 340 . 2 2 78 78 ASP N N 15 123.450 0.000 . 1 1.00 . . . 78 ASP N . 16736 1 341 . 2 2 79 79 GLU H H 1 9.248 0.000 . 1 1.00 . . . 79 GLU H . 16736 1 342 . 2 2 79 79 GLU N N 15 121.626 0.000 . 1 1.00 . . . 79 GLU N . 16736 1 343 . 2 2 80 80 GLU H H 1 7.718 0.000 . 1 1.00 . . . 80 GLU H . 16736 1 344 . 2 2 80 80 GLU N N 15 118.688 0.000 . 1 1.00 . . . 80 GLU N . 16736 1 345 . 2 2 81 81 LEU H H 1 8.477 0.000 . 1 1.00 . . . 81 LEU H . 16736 1 346 . 2 2 81 81 LEU N N 15 121.284 0.000 . 1 1.00 . . . 81 LEU N . 16736 1 347 . 2 2 82 82 THR H H 1 8.304 0.000 . 1 1.00 . . . 82 THR H . 16736 1 348 . 2 2 82 82 THR N N 15 114.756 0.000 . 1 1.00 . . . 82 THR N . 16736 1 349 . 2 2 83 83 MET H H 1 7.373 0.000 . 1 1.00 . . . 83 MET H . 16736 1 350 . 2 2 83 83 MET N N 15 121.501 0.000 . 1 1.00 . . . 83 MET N . 16736 1 351 . 2 2 84 84 ALA H H 1 8.019 0.000 . 1 1.00 . . . 84 ALA H . 16736 1 352 . 2 2 84 84 ALA N N 15 123.189 0.000 . 1 1.00 . . . 84 ALA N . 16736 1 353 . 2 2 85 85 MET H H 1 7.461 0.000 . 1 1.00 . . . 85 MET H . 16736 1 354 . 2 2 85 85 MET N N 15 113.340 0.000 . 1 1.00 . . . 85 MET N . 16736 1 355 . 2 2 86 86 SER H H 1 7.569 0.000 . 1 1.00 . . . 86 SER H . 16736 1 356 . 2 2 86 86 SER N N 15 115.441 0.000 . 1 1.00 . . . 86 SER N . 16736 1 357 . 2 2 87 87 TYR H H 1 7.785 0.000 . 1 1.00 . . . 87 TYR H . 16736 1 358 . 2 2 87 87 TYR N N 15 118.820 0.000 . 1 1.00 . . . 87 TYR N . 16736 1 359 . 2 2 88 88 VAL H H 1 7.081 0.000 . 1 1.00 . . . 88 VAL H . 16736 1 360 . 2 2 88 88 VAL N N 15 122.554 0.000 . 1 1.00 . . . 88 VAL N . 16736 1 361 . 2 2 89 89 LYS H H 1 8.376 0.000 . 1 1.00 . . . 89 LYS H . 16736 1 362 . 2 2 89 89 LYS N N 15 128.140 0.000 . 1 1.00 . . . 89 LYS N . 16736 1 363 . 2 2 90 90 ASP H H 1 9.157 0.000 . 1 1.00 . . . 90 ASP H . 16736 1 364 . 2 2 90 90 ASP N N 15 125.023 0.000 . 1 1.00 . . . 90 ASP N . 16736 1 365 . 2 2 91 91 ASP H H 1 8.418 0.000 . 1 1.00 . . . 91 ASP H . 16736 1 366 . 2 2 91 91 ASP N N 15 110.499 0.000 . 1 1.00 . . . 91 ASP N . 16736 1 367 . 2 2 92 92 ILE H H 1 7.889 0.000 . 1 1.00 . . . 92 ILE H . 16736 1 368 . 2 2 92 92 ILE N N 15 119.517 0.000 . 1 1.00 . . . 92 ILE N . 16736 1 369 . 2 2 93 93 PHE H H 1 9.200 0.000 . 1 1.00 . . . 93 PHE H . 16736 1 370 . 2 2 93 93 PHE N N 15 130.325 0.000 . 1 1.00 . . . 93 PHE N . 16736 1 371 . 2 2 94 94 ALA H H 1 8.639 0.000 . 1 1.00 . . . 94 ALA H . 16736 1 372 . 2 2 94 94 ALA N N 15 132.196 0.000 . 1 1.00 . . . 94 ALA N . 16736 1 373 . 2 2 95 95 ILE H H 1 8.622 0.000 . 1 1.00 . . . 95 ILE H . 16736 1 374 . 2 2 95 95 ILE N N 15 113.759 0.000 . 1 1.00 . . . 95 ILE N . 16736 1 375 . 2 2 96 96 TYR H H 1 9.161 0.000 . 1 1.00 . . . 96 TYR H . 16736 1 376 . 2 2 96 96 TYR N N 15 120.160 0.000 . 1 1.00 . . . 96 TYR N . 16736 1 377 . 2 2 97 97 ILE H H 1 10.007 0.000 . 1 1.00 . . . 97 ILE H . 16736 1 378 . 2 2 97 97 ILE N N 15 128.518 0.000 . 1 1.00 . . . 97 ILE N . 16736 1 379 . 2 2 98 98 LYS H H 1 8.736 0.000 . 1 1.00 . . . 98 LYS H . 16736 1 380 . 2 2 98 98 LYS N N 15 123.477 0.000 . 1 1.00 . . . 98 LYS N . 16736 1 381 . 2 2 99 99 GLU H H 1 9.132 0.000 . 1 1.00 . . . 99 GLU H . 16736 1 382 . 2 2 99 99 GLU N N 15 124.178 0.000 . 1 1.00 . . . 99 GLU N . 16736 1 383 . 2 2 100 100 LYS H H 1 7.845 0.000 . 1 1.00 . . . 100 LYS H . 16736 1 384 . 2 2 100 100 LYS N N 15 128.398 0.000 . 1 1.00 . . . 100 LYS N . 16736 1 stop_ save_