data_17947 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17947 _Entry.Title ; Partial backbone 1H assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferrous bis-histidine state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-19 _Entry.Accession_date 2011-09-19 _Entry.Last_release_date 2012-05-02 _Entry.Original_release_date 2012-05-02 _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 Juliette Lecomte . T.J. . 17947 2 Matthew Preimesberger . R. . 17947 3 Matthew Pond . P. . 17947 4 Ananya Majumdar . . . 17947 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17947 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 115 17947 '1H chemical shifts' 249 17947 'heteronuclear NOE values' 91 17947 'T1 relaxation values' 92 17947 'T2 relaxation values' 93 17947 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 . . 2012-05-02 2011-09-19 original author . 17947 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16306 'ferric protein' 17947 PDB 2ksc 'ferric protein' 17947 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17947 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22349976 _Citation.Full_citation . _Citation.Title ; Electron self-exchange and self-amplified posttranslational modification in the hemoglobins from Synechocystis sp. PCC 6803 and Synechococcus sp. PCC 7002 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _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 599 _Citation.Page_last 609 _Citation.Year 2012 _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 Matthew Preimesberger . R. . 17947 1 2 Matthew Pond . P. . 17947 1 3 Ananya Majumdar . . . 17947 1 4 Juliette Lecomte . . . 17947 1 stop_ save_ save_entry_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_2 _Citation.Entry_ID 17947 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title TBD _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Pond . P. . 17947 2 2 Ananya Majumdar . . . 17947 2 3 Juliette Lecomte . . . 17947 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17947 _Assembly.ID 1 _Assembly.Name 'GlbN holoprotein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 GlbN 1 $GlbN A . yes native no no . . . 17947 1 2 HEB 2 $HEB B . no native no no . . . 17947 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 HIS 116 116 HE2 . 117 HIS HE2 17947 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GlbN _Entity.Sf_category entity _Entity.Sf_framecode GlbN _Entity.Entry_ID 17947 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GlbN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASLYEKLGGAAAVDLAVEKF YGKVLADERVNRFFVNTDMA KQKQHQKDFMTYAFGGTDRF PGRSMRAAHQDLVENAGLTD VHFDAIAENLVLTLQELNVS QDLIDEVVTIVGSVQHRNDV LNR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sequence numbering starts at 2' _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 16306 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 2 no BMRB 16307 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 3 no BMRB 18422 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 4 no BMRB 18423 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 5 no BMRB 18424 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 6 no PDB 2KSC . "Solution Structure Of Synechococcus Sp. Pcc 7002 Hemoglobin" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 7 no PDB 4L2M . "Crystal Structure Of The 2/2 Hemoglobin From Synechococcus Sp. Pcc 7002 In The Cyanomet State And With Covalently Attached Heme" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 8 no PDB 4MAX . "Crystal Structure Of Synechococcus Sp. Pcc 7002 Globin At Cryogenic Temperature With Heme Modification" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 17947 1 9 no GB AAL79195 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 17947 1 10 no GB ACA99611 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 17947 1 11 no REF WP_012307234 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 17947 1 12 no REF WP_030006991 . "group 1 hemoglobin GlbN [Synechococcus sp. NKBG042902]" . . . . . 100.00 124 99.19 100.00 3.32e-82 . . . . 17947 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 2 ALA . 17947 1 2 3 SER . 17947 1 3 4 LEU . 17947 1 4 5 TYR . 17947 1 5 6 GLU . 17947 1 6 7 LYS . 17947 1 7 8 LEU . 17947 1 8 9 GLY . 17947 1 9 10 GLY . 17947 1 10 11 ALA . 17947 1 11 12 ALA . 17947 1 12 13 ALA . 17947 1 13 14 VAL . 17947 1 14 15 ASP . 17947 1 15 16 LEU . 17947 1 16 17 ALA . 17947 1 17 18 VAL . 17947 1 18 19 GLU . 17947 1 19 20 LYS . 17947 1 20 21 PHE . 17947 1 21 22 TYR . 17947 1 22 23 GLY . 17947 1 23 24 LYS . 17947 1 24 25 VAL . 17947 1 25 26 LEU . 17947 1 26 27 ALA . 17947 1 27 28 ASP . 17947 1 28 29 GLU . 17947 1 29 30 ARG . 17947 1 30 31 VAL . 17947 1 31 32 ASN . 17947 1 32 33 ARG . 17947 1 33 34 PHE . 17947 1 34 35 PHE . 17947 1 35 36 VAL . 17947 1 36 37 ASN . 17947 1 37 38 THR . 17947 1 38 39 ASP . 17947 1 39 40 MET . 17947 1 40 41 ALA . 17947 1 41 42 LYS . 17947 1 42 43 GLN . 17947 1 43 44 LYS . 17947 1 44 45 GLN . 17947 1 45 46 HIS . 17947 1 46 47 GLN . 17947 1 47 48 LYS . 17947 1 48 49 ASP . 17947 1 49 50 PHE . 17947 1 50 51 MET . 17947 1 51 52 THR . 17947 1 52 53 TYR . 17947 1 53 54 ALA . 17947 1 54 55 PHE . 17947 1 55 56 GLY . 17947 1 56 57 GLY . 17947 1 57 58 THR . 17947 1 58 59 ASP . 17947 1 59 60 ARG . 17947 1 60 61 PHE . 17947 1 61 62 PRO . 17947 1 62 63 GLY . 17947 1 63 64 ARG . 17947 1 64 65 SER . 17947 1 65 66 MET . 17947 1 66 67 ARG . 17947 1 67 68 ALA . 17947 1 68 69 ALA . 17947 1 69 70 HIS . 17947 1 70 71 GLN . 17947 1 71 72 ASP . 17947 1 72 73 LEU . 17947 1 73 74 VAL . 17947 1 74 75 GLU . 17947 1 75 76 ASN . 17947 1 76 77 ALA . 17947 1 77 78 GLY . 17947 1 78 79 LEU . 17947 1 79 80 THR . 17947 1 80 81 ASP . 17947 1 81 82 VAL . 17947 1 82 83 HIS . 17947 1 83 84 PHE . 17947 1 84 85 ASP . 17947 1 85 86 ALA . 17947 1 86 87 ILE . 17947 1 87 88 ALA . 17947 1 88 89 GLU . 17947 1 89 90 ASN . 17947 1 90 91 LEU . 17947 1 91 92 VAL . 17947 1 92 93 LEU . 17947 1 93 94 THR . 17947 1 94 95 LEU . 17947 1 95 96 GLN . 17947 1 96 97 GLU . 17947 1 97 98 LEU . 17947 1 98 99 ASN . 17947 1 99 100 VAL . 17947 1 100 101 SER . 17947 1 101 102 GLN . 17947 1 102 103 ASP . 17947 1 103 104 LEU . 17947 1 104 105 ILE . 17947 1 105 106 ASP . 17947 1 106 107 GLU . 17947 1 107 108 VAL . 17947 1 108 109 VAL . 17947 1 109 110 THR . 17947 1 110 111 ILE . 17947 1 111 112 VAL . 17947 1 112 113 GLY . 17947 1 113 114 SER . 17947 1 114 115 VAL . 17947 1 115 116 GLN . 17947 1 116 117 HIS . 17947 1 117 118 ARG . 17947 1 118 119 ASN . 17947 1 119 120 ASP . 17947 1 120 121 VAL . 17947 1 121 122 LEU . 17947 1 122 123 ASN . 17947 1 123 124 ARG . 17947 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 . ALA 1 1 17947 1 . SER 2 2 17947 1 . LEU 3 3 17947 1 . TYR 4 4 17947 1 . GLU 5 5 17947 1 . LYS 6 6 17947 1 . LEU 7 7 17947 1 . GLY 8 8 17947 1 . GLY 9 9 17947 1 . ALA 10 10 17947 1 . ALA 11 11 17947 1 . ALA 12 12 17947 1 . VAL 13 13 17947 1 . ASP 14 14 17947 1 . LEU 15 15 17947 1 . ALA 16 16 17947 1 . VAL 17 17 17947 1 . GLU 18 18 17947 1 . LYS 19 19 17947 1 . PHE 20 20 17947 1 . TYR 21 21 17947 1 . GLY 22 22 17947 1 . LYS 23 23 17947 1 . VAL 24 24 17947 1 . LEU 25 25 17947 1 . ALA 26 26 17947 1 . ASP 27 27 17947 1 . GLU 28 28 17947 1 . ARG 29 29 17947 1 . VAL 30 30 17947 1 . ASN 31 31 17947 1 . ARG 32 32 17947 1 . PHE 33 33 17947 1 . PHE 34 34 17947 1 . VAL 35 35 17947 1 . ASN 36 36 17947 1 . THR 37 37 17947 1 . ASP 38 38 17947 1 . MET 39 39 17947 1 . ALA 40 40 17947 1 . LYS 41 41 17947 1 . GLN 42 42 17947 1 . LYS 43 43 17947 1 . GLN 44 44 17947 1 . HIS 45 45 17947 1 . GLN 46 46 17947 1 . LYS 47 47 17947 1 . ASP 48 48 17947 1 . PHE 49 49 17947 1 . MET 50 50 17947 1 . THR 51 51 17947 1 . TYR 52 52 17947 1 . ALA 53 53 17947 1 . PHE 54 54 17947 1 . GLY 55 55 17947 1 . GLY 56 56 17947 1 . THR 57 57 17947 1 . ASP 58 58 17947 1 . ARG 59 59 17947 1 . PHE 60 60 17947 1 . PRO 61 61 17947 1 . GLY 62 62 17947 1 . ARG 63 63 17947 1 . SER 64 64 17947 1 . MET 65 65 17947 1 . ARG 66 66 17947 1 . ALA 67 67 17947 1 . ALA 68 68 17947 1 . HIS 69 69 17947 1 . GLN 70 70 17947 1 . ASP 71 71 17947 1 . LEU 72 72 17947 1 . VAL 73 73 17947 1 . GLU 74 74 17947 1 . ASN 75 75 17947 1 . ALA 76 76 17947 1 . GLY 77 77 17947 1 . LEU 78 78 17947 1 . THR 79 79 17947 1 . ASP 80 80 17947 1 . VAL 81 81 17947 1 . HIS 82 82 17947 1 . PHE 83 83 17947 1 . ASP 84 84 17947 1 . ALA 85 85 17947 1 . ILE 86 86 17947 1 . ALA 87 87 17947 1 . GLU 88 88 17947 1 . ASN 89 89 17947 1 . LEU 90 90 17947 1 . VAL 91 91 17947 1 . LEU 92 92 17947 1 . THR 93 93 17947 1 . LEU 94 94 17947 1 . GLN 95 95 17947 1 . GLU 96 96 17947 1 . LEU 97 97 17947 1 . ASN 98 98 17947 1 . VAL 99 99 17947 1 . SER 100 100 17947 1 . GLN 101 101 17947 1 . ASP 102 102 17947 1 . LEU 103 103 17947 1 . ILE 104 104 17947 1 . ASP 105 105 17947 1 . GLU 106 106 17947 1 . VAL 107 107 17947 1 . VAL 108 108 17947 1 . THR 109 109 17947 1 . ILE 110 110 17947 1 . VAL 111 111 17947 1 . GLY 112 112 17947 1 . SER 113 113 17947 1 . VAL 114 114 17947 1 . GLN 115 115 17947 1 . HIS 116 116 17947 1 . ARG 117 117 17947 1 . ASN 118 118 17947 1 . ASP 119 119 17947 1 . VAL 120 120 17947 1 . LEU 121 121 17947 1 . ASN 122 122 17947 1 . ARG 123 123 17947 1 stop_ save_ save_HEB _Entity.Sf_category entity _Entity.Sf_framecode HEB _Entity.Entry_ID 17947 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEB _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEB _Entity.Nonpolymer_comp_label $chem_comp_HEB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . HEB . 17947 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 17947 _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 $GlbN . 269084 organism . 'cyanobacteria synechococcus' 'cyanobacteria synechococcus' . . Eukaryota Cyanobacteria Synechococcus 'Synechococcus elongatus' . . . . . . . . . . . . . . . . . . . . . 17947 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 17947 _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 $GlbN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET3c . . . . . . 17947 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEB _Chem_comp.Entry_ID 17947 _Chem_comp.ID HEB _Chem_comp.Provenance . _Chem_comp.Name 'HEME B/C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEB _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEB _Chem_comp.Number_atoms_all . _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 'HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1QQ3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Sep 19 15:53:28 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 17947 HEB CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17947 HEB CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES CACTVS 3.341 17947 HEB CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES_CANONICAL CACTVS 3.341 17947 HEB InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H InChI InChI 1.02b 17947 HEB NEGHHAJBRZGUAY-ICENSXKYDL InChIKey InChI 1.02b 17947 HEB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . -6.471 . 7.011 . 2.161 . . . . 1 . 17947 HEB CHA . CHA . . C . . N 0 . . . . yes no . . . . -9.567 . 7.713 . 3.487 . . . . 2 . 17947 HEB CHB . CHB . . C . . N 0 . . . . yes no . . . . -5.834 . 4.834 . 4.767 . . . . 3 . 17947 HEB CHC . CHC . . C . . N 0 . . . . yes no . . . . -3.429 . 6.418 . 0.822 . . . . 4 . 17947 HEB CHD . CHD . . C . . N 0 . . . . yes no . . . . -7.214 . 9.142 . -0.576 . . . . 5 . 17947 HEB NA . NA . . N . . N 0 . . . . yes no . . . . -7.504 . 6.410 . 3.848 . . . . 6 . 17947 HEB C1A . C1A . . C . . N 0 . . . . yes no . . . . -8.732 . 6.861 . 4.191 . . . . 7 . 17947 HEB C2A . C2A . . C . . N 0 . . . . yes no . . . . -9.087 . 6.256 . 5.449 . . . . 8 . 17947 HEB C3A . C3A . . C . . N 0 . . . . yes no . . . . -8.074 . 5.380 . 5.782 . . . . 9 . 17947 HEB C4A . C4A . . C . . N 0 . . . . yes no . . . . -7.053 . 5.510 . 4.768 . . . . 10 . 17947 HEB CMA . CMA . . C . . N 0 . . . . no no . . . . -8.051 . 4.405 . 6.934 . . . . 11 . 17947 HEB CAA . CAA . . C . . N 0 . . . . no no . . . . -10.322 . 6.609 . 6.244 . . . . 12 . 17947 HEB CBA . CBA . . C . . N 0 . . . . no no . . . . -11.667 . 6.389 . 5.527 . . . . 13 . 17947 HEB CGA . CGA . . C . . N 0 . . . . no no . . . . -12.506 . 7.661 . 5.532 . . . . 14 . 17947 HEB O1A . O1A . . O . . N 0 . . . . no no . . . . -12.517 . 8.341 . 6.581 . . . . 15 . 17947 HEB O2A . O2A . . O . . N 0 . . . . no no . . . . -13.081 . 7.951 . 4.466 . . . . 16 . 17947 HEB NB . NB . . N . . N 0 . . . . yes no . . . . -4.893 . 5.907 . 2.731 . . . . 17 . 17947 HEB C1B . C1B . . C . . N 0 . . . . yes no . . . . -4.846 . 5.067 . 3.807 . . . . 18 . 17947 HEB C2B . C2B . . C . . N 0 . . . . no no . . . . -3.564 . 4.408 . 3.778 . . . . 19 . 17947 HEB C3B . C3B . . C . . N 0 . . . . no no . . . . -2.878 . 4.903 . 2.689 . . . . 20 . 17947 HEB C4B . C4B . . C . . N 0 . . . . yes no . . . . -3.759 . 5.804 . 2.010 . . . . 21 . 17947 HEB CMB . CMB . . C . . N 0 . . . . no no . . . . -3.115 . 3.339 . 4.739 . . . . 22 . 17947 HEB CAB . CAB . . C . . N 0 . . . . no no . . . . -1.460 . 4.635 . 2.259 . . . . 23 . 17947 HEB CBB . CBB . . C . . N 0 . . . . no no . . . . -1.261 . 3.283 . 1.606 . . . . 24 . 17947 HEB NC . NC . . N . . N 0 . . . . yes no . . . . -5.508 . 7.652 . 0.444 . . . . 25 . 17947 HEB C1C . C1C . . C . . N 0 . . . . yes no . . . . -4.244 . 7.279 . 0.147 . . . . 26 . 17947 HEB C2C . C2C . . C . . N 0 . . . . yes no . . . . -3.816 . 7.940 . -1.047 . . . . 27 . 17947 HEB C3C . C3C . . C . . N 0 . . . . yes no . . . . -4.875 . 8.720 . -1.440 . . . . 28 . 17947 HEB C4C . C4C . . C . . N 0 . . . . yes no . . . . -5.963 . 8.532 . -0.507 . . . . 29 . 17947 HEB CMC . CMC . . C . . N 0 . . . . no no . . . . -2.465 . 7.744 . -1.682 . . . . 30 . 17947 HEB CAC . CAC . . C . . N 0 . . . . no no . . . . -4.868 . 9.678 . -2.609 . . . . 31 . 17947 HEB CBC . CBC . . C . . N 0 . . . . no no . . . . -4.904 . 9.203 . -3.871 . . . . 32 . 17947 HEB ND . ND . . N . . N 0 . . . . yes no . . . . -8.114 . 8.165 . 1.538 . . . . 33 . 17947 HEB C1D . C1D . . C . . N 0 . . . . yes no . . . . -8.201 . 8.921 . 0.393 . . . . 34 . 17947 HEB C2D . C2D . . C . . N 0 . . . . no no . . . . -9.534 . 9.483 . 0.362 . . . . 35 . 17947 HEB C3D . C3D . . C . . N 0 . . . . no no . . . . -10.179 . 9.090 . 1.512 . . . . 36 . 17947 HEB C4D . C4D . . C . . N 0 . . . . yes no . . . . -9.267 . 8.259 . 2.249 . . . . 37 . 17947 HEB CMD . CMD . . C . . N 0 . . . . no no . . . . -10.121 . 10.366 . -0.705 . . . . 38 . 17947 HEB CAD . CAD . . C . . N 0 . . . . no no . . . . -11.573 . 9.487 . 1.948 . . . . 39 . 17947 HEB CBD . CBD . . C . . N 0 . . . . no no . . . . -12.657 . 8.578 . 1.374 . . . . 40 . 17947 HEB CGD . CGD . . C . . N 0 . . . . no no . . . . -14.054 . 9.166 . 1.513 . . . . 41 . 17947 HEB O1D . O1D . . O . . N 0 . . . . no no . . . . -14.143 . 10.365 . 1.858 . . . . 42 . 17947 HEB O2D . O2D . . O . . N 0 . . . . no no . . . . -15.007 . 8.429 . 1.185 . . . . 43 . 17947 HEB HHA . HHA . . H . . N 0 . . . . no no . . . . -10.527 . 7.936 . 3.906 . . . . 44 . 17947 HEB HHB . HHB . . H . . N 0 . . . . no no . . . . -5.630 . 4.139 . 5.562 . . . . 45 . 17947 HEB HHC . HHC . . H . . N 0 . . . . no no . . . . -2.486 . 6.213 . 0.361 . . . . 46 . 17947 HEB HHD . HHD . . H . . N 0 . . . . no no . . . . -7.419 . 9.802 . -1.404 . . . . 47 . 17947 HEB HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . -9.047 . 4.276 . 7.355 . . . . 48 . 17947 HEB HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . -7.711 . 3.433 . 6.574 . . . . 49 . 17947 HEB HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . -7.370 . 4.763 . 7.705 . . . . 50 . 17947 HEB HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . -10.346 . 6.100 . 7.206 . . . . 51 . 17947 HEB HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . -10.223 . 7.676 . 6.436 . . . . 52 . 17947 HEB HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . -12.244 . 5.635 . 6.038 . . . . 53 . 17947 HEB HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . -11.528 . 6.031 . 4.504 . . . . 54 . 17947 HEB H2A . H2A . . H . . N 0 . . . . no no . . . . -13.604 . 8.744 . 4.469 . . . . 55 . 17947 HEB HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . -2.230 . 2.838 . 4.362 . . . . 56 . 17947 HEB HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . -2.893 . 3.786 . 5.708 . . . . 57 . 17947 HEB HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . -3.908 . 2.604 . 4.853 . . . . 58 . 17947 HEB HAB . HAB . . H . . N 0 . . . . no no . . . . -1.112 . 5.353 . 1.531 . . . . 59 . 17947 HEB HAB2 . HAB2 . . H . . N 0 . . . . no no . . . . -0.759 . 4.762 . 3.117 . . . . 60 . 17947 HEB HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . -0.205 . 3.148 . 1.373 . . . . 61 . 17947 HEB HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . -1.616 . 2.477 . 2.242 . . . . 62 . 17947 HEB HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . -1.839 . 3.322 . 0.683 . . . . 63 . 17947 HEB HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . -2.250 . 6.671 . -1.771 . . . . 64 . 17947 HEB HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . -2.435 . 8.217 . -2.654 . . . . 65 . 17947 HEB HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . -1.705 . 8.188 . -1.040 . . . . 66 . 17947 HEB HAC . HAC . . H . . N 0 . . . . no no . . . . -5.156 . 10.703 . -2.436 . . . . 67 . 17947 HEB HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . -4.489 . 8.237 . -4.112 . . . . 68 . 17947 HEB HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . -5.291 . 9.820 . -4.664 . . . . 69 . 17947 HEB HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . -9.963 . 11.405 . -0.428 . . . . 70 . 17947 HEB HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . -9.668 . 10.168 . -1.675 . . . . 71 . 17947 HEB HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . -11.191 . 10.183 . -0.766 . . . . 72 . 17947 HEB HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . -11.685 . 9.456 . 3.037 . . . . 73 . 17947 HEB HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . -11.744 . 10.512 . 1.619 . . . . 74 . 17947 HEB HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . -12.487 . 8.446 . 0.316 . . . . 75 . 17947 HEB HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . -12.610 . 7.614 . 1.886 . . . . 76 . 17947 HEB H2D . H2D . . H . . N 0 . . . . no no . . . . -15.878 . 8.796 . 1.271 . . . . 77 . 17947 HEB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 17947 HEB 2 . SING FE NB no N 2 . 17947 HEB 3 . SING FE NC no N 3 . 17947 HEB 4 . SING FE ND no N 4 . 17947 HEB 5 . DOUB CHA C1A yes N 5 . 17947 HEB 6 . SING CHA C4D yes N 6 . 17947 HEB 7 . SING CHA HHA no N 7 . 17947 HEB 8 . DOUB CHB C4A yes N 8 . 17947 HEB 9 . SING CHB C1B yes N 9 . 17947 HEB 10 . SING CHB HHB no N 10 . 17947 HEB 11 . DOUB CHC C4B yes N 11 . 17947 HEB 12 . SING CHC C1C yes N 12 . 17947 HEB 13 . SING CHC HHC no N 13 . 17947 HEB 14 . SING CHD C4C yes N 14 . 17947 HEB 15 . DOUB CHD C1D yes N 15 . 17947 HEB 16 . SING CHD HHD no N 16 . 17947 HEB 17 . SING NA C1A yes N 17 . 17947 HEB 18 . SING NA C4A yes N 18 . 17947 HEB 19 . SING C1A C2A yes N 19 . 17947 HEB 20 . DOUB C2A C3A yes N 20 . 17947 HEB 21 . SING C2A CAA no N 21 . 17947 HEB 22 . SING C3A C4A yes N 22 . 17947 HEB 23 . SING C3A CMA no N 23 . 17947 HEB 24 . SING CMA HMA1 no N 24 . 17947 HEB 25 . SING CMA HMA2 no N 25 . 17947 HEB 26 . SING CMA HMA3 no N 26 . 17947 HEB 27 . SING CAA CBA no N 27 . 17947 HEB 28 . SING CAA HAA1 no N 28 . 17947 HEB 29 . SING CAA HAA2 no N 29 . 17947 HEB 30 . SING CBA CGA no N 30 . 17947 HEB 31 . SING CBA HBA1 no N 31 . 17947 HEB 32 . SING CBA HBA2 no N 32 . 17947 HEB 33 . DOUB CGA O1A no N 33 . 17947 HEB 34 . SING CGA O2A no N 34 . 17947 HEB 35 . SING O2A H2A no N 35 . 17947 HEB 36 . DOUB NB C1B yes N 36 . 17947 HEB 37 . SING NB C4B yes N 37 . 17947 HEB 38 . SING C1B C2B no N 38 . 17947 HEB 39 . DOUB C2B C3B no N 39 . 17947 HEB 40 . SING C2B CMB no N 40 . 17947 HEB 41 . SING C3B C4B no N 41 . 17947 HEB 42 . SING C3B CAB no N 42 . 17947 HEB 43 . SING CMB HMB1 no N 43 . 17947 HEB 44 . SING CMB HMB2 no N 44 . 17947 HEB 45 . SING CMB HMB3 no N 45 . 17947 HEB 46 . SING CAB CBB no N 46 . 17947 HEB 47 . SING CAB HAB no N 47 . 17947 HEB 48 . SING CAB HAB2 no N 48 . 17947 HEB 49 . SING CBB HBB1 no N 49 . 17947 HEB 50 . SING CBB HBB2 no N 50 . 17947 HEB 51 . SING CBB HBB3 no N 51 . 17947 HEB 52 . SING NC C1C yes N 52 . 17947 HEB 53 . SING NC C4C yes N 53 . 17947 HEB 54 . DOUB C1C C2C yes N 54 . 17947 HEB 55 . SING C2C C3C yes N 55 . 17947 HEB 56 . SING C2C CMC no N 56 . 17947 HEB 57 . DOUB C3C C4C yes N 57 . 17947 HEB 58 . SING C3C CAC no N 58 . 17947 HEB 59 . SING CMC HMC1 no N 59 . 17947 HEB 60 . SING CMC HMC2 no N 60 . 17947 HEB 61 . SING CMC HMC3 no N 61 . 17947 HEB 62 . DOUB CAC CBC no N 62 . 17947 HEB 63 . SING CAC HAC no N 63 . 17947 HEB 64 . SING CBC HBC1 no N 64 . 17947 HEB 65 . SING CBC HBC2 no N 65 . 17947 HEB 66 . SING ND C1D yes N 66 . 17947 HEB 67 . DOUB ND C4D yes N 67 . 17947 HEB 68 . SING C1D C2D no N 68 . 17947 HEB 69 . DOUB C2D C3D no N 69 . 17947 HEB 70 . SING C2D CMD no N 70 . 17947 HEB 71 . SING C3D C4D no N 71 . 17947 HEB 72 . SING C3D CAD no N 72 . 17947 HEB 73 . SING CMD HMD1 no N 73 . 17947 HEB 74 . SING CMD HMD2 no N 74 . 17947 HEB 75 . SING CMD HMD3 no N 75 . 17947 HEB 76 . SING CAD CBD no N 76 . 17947 HEB 77 . SING CAD HAD1 no N 77 . 17947 HEB 78 . SING CAD HAD2 no N 78 . 17947 HEB 79 . SING CBD CGD no N 79 . 17947 HEB 80 . SING CBD HBD1 no N 80 . 17947 HEB 81 . SING CBD HBD2 no N 81 . 17947 HEB 82 . DOUB CGD O1D no N 82 . 17947 HEB 83 . SING CGD O2D no N 83 . 17947 HEB 84 . SING O2D H2D no N 84 . 17947 HEB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17947 _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 GlbN [U-15N] . . 1 $GlbN . . 1.6 . . mM . . . . 17947 1 2 HEB 'natural abundance' . . 2 $HEB . . 1.6 . . mM . . . . 17947 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 17947 1 4 glucose 'natural abundance' . . . . . . 0.1 . . % . . . . 17947 1 5 'glucose oxidase' 'natural abundance' . . . . . . 0.2-0.5 . . mg/mL . . . . 17947 1 6 catalase 'natural abundance' . . . . . . 0.05-0.2 . . mg/mL . . . . 17947 1 7 dithionite 'natural abundance' . . . . . . 8 . . mM . . . . 17947 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17947 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 GlbN '[U-100% 13C; U-100% 15N]' . . 1 $GlbN . . .76 . . mM . . . . 17947 2 2 HEB 'natural abundance' . . 2 $HEB . . .76 . . mM . . . . 17947 2 3 'potassium phosphate' 'natural abundance' . . . . . . 250 . . mM . . . . 17947 2 4 glucose 'natural abundance' . . . . . . 0.1 . . % . . . . 17947 2 5 'glucose oxidase' 'natural abundance' . . . . . . 0.2-0.5 . . mg/mL . . . . 17947 2 6 catalase 'natural abundance' . . . . . . 0.05-0.2 . . mg/mL . . . . 17947 2 7 dithionite 'natural abundance' . . . . . . 4 . . mM . . . . 17947 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17947 _Sample.ID 3 _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 GlbN '[U-100% 15N]' . . 1 $GlbN . . 1.6 . . mM . . . . 17947 3 2 HEB 'natural abundance' . . 2 $HEB . . 1.6 . . mM . . . . 17947 3 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 17947 3 4 glucose 'natural abundance' . . . . . . 8 . . mM . . . . 17947 3 5 'glucose oxidase' 'natural abundance' . . . . . . 0.8 . . uM . . . . 17947 3 6 catalase 'natural abundance' . . . . . . 0.05 . . uM . . . . 17947 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 17947 _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' 0.3 . M 17947 1 pH 7.15 0.05 pH 17947 1 pressure 1 . atm 17947 1 temperature 298 . K 17947 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17947 _Sample_condition_list.ID 2 _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' 0.75 . M 17947 2 pH 7.15 0.05 pH 17947 2 pressure 1 . atm 17947 2 temperature 298 . K 17947 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 17947 _Sample_condition_list.ID 3 _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' 0.3 . M 17947 3 pH 7.20 0.05 pH 17947 3 pressure 1 . atm 17947 3 temperature 298 . K 17947 3 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17947 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17947 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17947 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17947 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17947 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17947 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17947 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17947 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 17947 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 17947 1 2 spectrometer_2 Bruker DRX . 600 . . . 17947 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 17947 _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 . . . . . . . . . . . . . . . . 17947 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17947 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17947 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17947 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 1 8 '2D 1H-15N NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 1 9 '2D 15N R1' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 1 10 '2D 15N R2' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17947 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 17947 _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 H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . . . . . 17947 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17947 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 17947 _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' . . . 17947 1 2 '2D 1H-15N HSQC' . . . 17947 1 3 '3D HNCACB' . . . 17947 1 4 '3D CBCA(CO)NH' . . . 17947 1 5 '2D 1H-1H TOCSY' . . . 17947 1 6 '2D DQF-COSY' . . . 17947 1 7 '2D 1H-1H NOESY' . . . 17947 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LEU H H 1 8.72 0.01 . 1 . . . . 4 LEU H . 17947 1 2 . 1 1 4 4 TYR H H 1 7.54 0.01 . 1 . . . . 5 TYR H . 17947 1 3 . 1 1 5 5 GLU H H 1 7.68 0.01 . 1 . . . . 6 GLU H . 17947 1 4 . 1 1 6 6 LYS H H 1 8.22 0.01 . 1 . . . . 7 LYS H . 17947 1 5 . 1 1 7 7 LEU H H 1 7.68 0.01 . 1 . . . . 8 LEU H . 17947 1 6 . 1 1 8 8 GLY H H 1 7.25 0.01 . 1 . . . . 9 GLY H . 17947 1 7 . 1 1 9 9 GLY H H 1 8.20 0.01 . 1 . . . . 10 GLY H . 17947 1 8 . 1 1 10 10 ALA H H 1 8.48 0.01 . 1 . . . . 11 ALA H . 17947 1 9 . 1 1 11 11 ALA H H 1 8.41 0.01 . 1 . . . . 12 ALA H . 17947 1 10 . 1 1 12 12 ALA H H 1 7.40 0.01 . 1 . . . . 13 ALA H . 17947 1 11 . 1 1 12 12 ALA HA H 1 4.05 0.01 . 1 . . . . 13 ALA HA . 17947 1 12 . 1 1 13 13 VAL H H 1 7.80 0.01 . 1 . . . . 14 VAL H . 17947 1 13 . 1 1 13 13 VAL HA H 1 3.25 0.01 . 1 . . . . 14 VAL HA . 17947 1 14 . 1 1 14 14 ASP H H 1 8.17 0.01 . 1 . . . . 15 ASP H . 17947 1 15 . 1 1 15 15 LEU H H 1 7.56 0.01 . 1 . . . . 16 LEU H . 17947 1 16 . 1 1 16 16 ALA H H 1 8.03 0.01 . 1 . . . . 17 ALA H . 17947 1 17 . 1 1 16 16 ALA HA H 1 3.81 0.01 . 1 . . . . 17 ALA HA . 17947 1 18 . 1 1 17 17 VAL H H 1 8.83 0.01 . 1 . . . . 18 VAL H . 17947 1 19 . 1 1 18 18 GLU H H 1 7.88 0.01 . 1 . . . . 19 GLU H . 17947 1 20 . 1 1 19 19 LYS H H 1 8.10 0.01 . 1 . . . . 20 LYS H . 17947 1 21 . 1 1 20 20 PHE H H 1 8.67 0.01 . 1 . . . . 21 PHE H . 17947 1 22 . 1 1 21 21 TYR H H 1 8.89 0.01 . 1 . . . . 22 TYR H . 17947 1 23 . 1 1 22 22 GLY H H 1 7.71 0.01 . 1 . . . . 23 GLY H . 17947 1 24 . 1 1 23 23 LYS H H 1 7.81 0.01 . 1 . . . . 24 LYS H . 17947 1 25 . 1 1 24 24 VAL H H 1 7.73 0.01 . 1 . . . . 25 VAL H . 17947 1 26 . 1 1 25 25 LEU H H 1 7.23 0.01 . 1 . . . . 26 LEU H . 17947 1 27 . 1 1 26 26 ALA H H 1 7.04 0.01 . 1 . . . . 27 ALA H . 17947 1 28 . 1 1 26 26 ALA HA H 1 4.29 0.01 . 1 . . . . 27 ALA HA . 17947 1 29 . 1 1 27 27 ASP H H 1 7.28 0.01 . 1 . . . . 28 ASP H . 17947 1 30 . 1 1 27 27 ASP HA H 1 4.60 0.01 . 1 . . . . 28 ASP HA . 17947 1 31 . 1 1 28 28 GLU H H 1 9.09 0.01 . 1 . . . . 29 GLU H . 17947 1 32 . 1 1 28 28 GLU HA H 1 4.18 0.01 . 1 . . . . 29 GLU HA . 17947 1 33 . 1 1 29 29 ARG H H 1 8.87 0.01 . 1 . . . . 30 ARG H . 17947 1 34 . 1 1 30 30 VAL H H 1 7.37 0.01 . 1 . . . . 31 VAL H . 17947 1 35 . 1 1 30 30 VAL HA H 1 5.20 0.01 . 1 . . . . 31 VAL HA . 17947 1 36 . 1 1 31 31 ASN H H 1 9.00 0.01 . 1 . . . . 32 ASN H . 17947 1 37 . 1 1 31 31 ASN HA H 1 4.12 0.01 . 1 . . . . 32 ASN HA . 17947 1 38 . 1 1 32 32 ARG H H 1 8.36 0.01 . 1 . . . . 33 ARG H . 17947 1 39 . 1 1 33 33 PHE H H 1 7.68 0.01 . 1 . . . . 34 PHE H . 17947 1 40 . 1 1 34 34 PHE H H 1 7.61 0.01 . 1 . . . . 35 PHE H . 17947 1 41 . 1 1 35 35 VAL H H 1 7.56 0.01 . 1 . . . . 36 VAL H . 17947 1 42 . 1 1 36 36 ASN H H 1 8.47 0.01 . 1 . . . . 37 ASN H . 17947 1 43 . 1 1 36 36 ASN HA H 1 4.95 0.01 . 1 . . . . 37 ASN HA . 17947 1 44 . 1 1 37 37 THR H H 1 7.79 0.01 . 1 . . . . 38 THR H . 17947 1 45 . 1 1 38 38 ASP H H 1 8.82 0.01 . 1 . . . . 39 ASP H . 17947 1 46 . 1 1 39 39 MET H H 1 8.73 0.01 . 9 . . . . 40 MET H . 17947 1 47 . 1 1 40 40 ALA H H 1 8.47 0.01 . 1 . . . . 41 ALA H . 17947 1 48 . 1 1 41 41 LYS H H 1 7.65 0.01 . 1 . . . . 42 LYS H . 17947 1 49 . 1 1 42 42 GLN H H 1 8.19 0.01 . 1 . . . . 43 GLN H . 17947 1 50 . 1 1 43 43 LYS H H 1 7.84 0.01 . 1 . . . . 44 LYS H . 17947 1 51 . 1 1 44 44 GLN H H 1 7.72 0.01 . 9 . . . . 45 GLN H . 17947 1 52 . 1 1 45 45 HIS H H 1 7.56 0.01 . 1 . . . . 46 HIS H . 17947 1 53 . 1 1 46 46 GLN H H 1 6.84 0.01 . 1 . . . . 47 GLN H . 17947 1 54 . 1 1 47 47 LYS H H 1 7.77 0.01 . 1 . . . . 48 LYS H . 17947 1 55 . 1 1 48 48 ASP H H 1 8.68 0.01 . 1 . . . . 49 ASP H . 17947 1 56 . 1 1 49 49 PHE H H 1 8.20 0.01 . 1 . . . . 50 PHE H . 17947 1 57 . 1 1 51 51 THR H H 1 8.73 0.01 . 1 . . . . 52 THR H . 17947 1 58 . 1 1 52 52 TYR H H 1 8.45 0.01 . 1 . . . . 53 TYR H . 17947 1 59 . 1 1 53 53 ALA H H 1 8.13 0.01 . 1 . . . . 54 ALA H . 17947 1 60 . 1 1 54 54 PHE H H 1 7.65 0.01 . 1 . . . . 55 PHE H . 17947 1 61 . 1 1 55 55 GLY H H 1 8.16 0.01 . 1 . . . . 56 GLY H . 17947 1 62 . 1 1 56 56 GLY H H 1 8.56 0.01 . 1 . . . . 57 GLY H . 17947 1 63 . 1 1 57 57 THR H H 1 7.71 0.01 . 1 . . . . 58 THR H . 17947 1 64 . 1 1 58 58 ASP H H 1 8.63 0.01 . 1 . . . . 59 ASP H . 17947 1 65 . 1 1 59 59 ARG H H 1 7.39 0.01 . 1 . . . . 60 ARG H . 17947 1 66 . 1 1 62 62 GLY H H 1 9.54 0.02 . 1 . . . . 63 GLY H . 17947 1 67 . 1 1 66 66 ARG H H 1 8.13 0.01 . 1 . . . . 67 ARG H . 17947 1 68 . 1 1 67 67 ALA H H 1 6.95 0.01 . 1 . . . . 68 ALA H . 17947 1 69 . 1 1 67 67 ALA HA H 1 3.85 0.01 . 1 . . . . 68 ALA HA . 17947 1 70 . 1 1 68 68 ALA H H 1 7.63 0.01 . 1 . . . . 69 ALA H . 17947 1 71 . 1 1 69 69 HIS H H 1 5.69 0.01 . 1 . . . . 70 HIS H . 17947 1 72 . 1 1 69 69 HIS HA H 1 3.15 0.01 . 1 . . . . 70 HIS HA . 17947 1 73 . 1 1 70 70 GLN H H 1 6.78 0.01 . 1 . . . . 71 GLN H . 17947 1 74 . 1 1 71 71 ASP H H 1 8.46 0.01 . 1 . . . . 72 ASP H . 17947 1 75 . 1 1 72 72 LEU H H 1 7.19 0.01 . 1 . . . . 73 LEU H . 17947 1 76 . 1 1 72 72 LEU HA H 1 4.08 0.01 . 1 . . . . 73 LEU HA . 17947 1 77 . 1 1 73 73 VAL H H 1 7.39 0.01 . 1 . . . . 74 VAL H . 17947 1 78 . 1 1 74 74 GLU H H 1 8.22 0.01 . 1 . . . . 75 GLU H . 17947 1 79 . 1 1 75 75 ASN H H 1 8.42 0.01 . 1 . . . . 76 ASN H . 17947 1 80 . 1 1 75 75 ASN HA H 1 5.07 0.01 . 1 . . . . 76 ASN HA . 17947 1 81 . 1 1 76 76 ALA H H 1 7.44 0.01 . 1 . . . . 77 ALA H . 17947 1 82 . 1 1 76 76 ALA HA H 1 4.89 0.01 . 1 . . . . 77 ALA HA . 17947 1 83 . 1 1 77 77 GLY H H 1 7.75 0.01 . 1 . . . . 78 GLY H . 17947 1 84 . 1 1 78 78 LEU H H 1 7.33 0.01 . 1 . . . . 79 LEU H . 17947 1 85 . 1 1 78 78 LEU HA H 1 4.45 0.01 . 1 . . . . 79 LEU HA . 17947 1 86 . 1 1 79 79 THR H H 1 11.35 0.01 . 1 . . . . 80 THR H . 17947 1 87 . 1 1 80 80 ASP H H 1 8.88 0.01 . 1 . . . . 81 ASP H . 17947 1 88 . 1 1 81 81 VAL H H 1 7.98 0.01 . 1 . . . . 82 VAL H . 17947 1 89 . 1 1 82 82 HIS H H 1 7.14 0.01 . 1 . . . . 83 HIS H . 17947 1 90 . 1 1 82 82 HIS HA H 1 4.30 0.01 . 1 . . . . 83 HIS HA . 17947 1 91 . 1 1 83 83 PHE H H 1 7.70 0.01 . 1 . . . . 84 PHE H . 17947 1 92 . 1 1 84 84 ASP H H 1 9.04 0.01 . 1 . . . . 85 ASP H . 17947 1 93 . 1 1 84 84 ASP HA H 1 4.64 0.01 . 1 . . . . 85 ASP HA . 17947 1 94 . 1 1 85 85 ALA H H 1 8.10 0.01 . 1 . . . . 86 ALA H . 17947 1 95 . 1 1 85 85 ALA HA H 1 4.19 0.01 . 1 . . . . 86 ALA HA . 17947 1 96 . 1 1 86 86 ILE H H 1 8.15 0.01 . 1 . . . . 87 ILE H . 17947 1 97 . 1 1 87 87 ALA H H 1 7.87 0.01 . 1 . . . . 88 ALA H . 17947 1 98 . 1 1 88 88 GLU H H 1 8.53 0.01 . 1 . . . . 89 GLU H . 17947 1 99 . 1 1 89 89 ASN H H 1 7.92 0.01 . 1 . . . . 90 ASN H . 17947 1 100 . 1 1 90 90 LEU H H 1 7.98 0.01 . 1 . . . . 91 LEU H . 17947 1 101 . 1 1 91 91 VAL H H 1 8.00 0.01 . 1 . . . . 92 VAL H . 17947 1 102 . 1 1 92 92 LEU H H 1 8.58 0.01 . 1 . . . . 93 LEU H . 17947 1 103 . 1 1 93 93 THR H H 1 7.51 0.01 . 1 . . . . 94 THR H . 17947 1 104 . 1 1 94 94 LEU H H 1 7.87 0.01 . 1 . . . . 95 LEU H . 17947 1 105 . 1 1 95 95 GLN H H 1 8.61 0.01 . 1 . . . . 96 GLN H . 17947 1 106 . 1 1 96 96 GLU H H 1 8.25 0.01 . 1 . . . . 97 GLU H . 17947 1 107 . 1 1 97 97 LEU H H 1 7.42 0.01 . 1 . . . . 98 LEU H . 17947 1 108 . 1 1 98 98 ASN H H 1 8.05 0.01 . 1 . . . . 99 ASN H . 17947 1 109 . 1 1 99 99 VAL H H 1 7.60 0.01 . 1 . . . . 100 VAL H . 17947 1 110 . 1 1 100 100 SER H H 1 8.39 0.01 . 1 . . . . 101 SER H . 17947 1 111 . 1 1 101 101 GLN H H 1 8.91 0.01 . 1 . . . . 102 GLN H . 17947 1 112 . 1 1 102 102 ASP H H 1 8.37 0.01 . 1 . . . . 103 ASP H . 17947 1 113 . 1 1 103 103 LEU H H 1 7.29 0.01 . 1 . . . . 104 LEU H . 17947 1 114 . 1 1 104 104 ILE H H 1 7.73 0.01 . 1 . . . . 105 ILE H . 17947 1 115 . 1 1 105 105 ASP H H 1 8.75 0.01 . 1 . . . . 106 ASP H . 17947 1 116 . 1 1 106 106 GLU H H 1 7.33 0.01 . 1 . . . . 107 GLU H . 17947 1 117 . 1 1 107 107 VAL H H 1 7.93 0.01 . 1 . . . . 108 VAL H . 17947 1 118 . 1 1 108 108 VAL H H 1 8.65 0.01 . 1 . . . . 109 VAL H . 17947 1 119 . 1 1 109 109 THR H H 1 7.72 0.01 . 1 . . . . 110 THR H . 17947 1 120 . 1 1 110 110 ILE H H 1 7.87 0.01 . 1 . . . . 111 ILE H . 17947 1 121 . 1 1 111 111 VAL H H 1 9.04 0.01 . 1 . . . . 112 VAL H . 17947 1 122 . 1 1 112 112 GLY H H 1 7.67 0.01 . 1 . . . . 113 GLY H . 17947 1 123 . 1 1 113 113 SER H H 1 7.45 0.01 . 1 . . . . 114 SER H . 17947 1 124 . 1 1 114 114 VAL H H 1 8.62 0.01 . 1 . . . . 115 VAL H . 17947 1 125 . 1 1 115 115 GLN H H 1 8.20 0.01 . 1 . . . . 116 GLN H . 17947 1 126 . 1 1 116 116 HIS H H 1 8.08 0.01 . 1 . . . . 117 HIS H . 17947 1 127 . 1 1 117 117 ARG H H 1 8.00 0.01 . 1 . . . . 118 ARG H . 17947 1 128 . 1 1 118 118 ASN H H 1 8.16 0.01 . 1 . . . . 119 ASN H . 17947 1 129 . 1 1 119 119 ASP H H 1 7.85 0.01 . 1 . . . . 120 ASP H . 17947 1 130 . 1 1 120 120 VAL H H 1 7.86 0.01 . 1 . . . . 121 VAL H . 17947 1 131 . 1 1 120 120 VAL HA H 1 1.76 0.01 . 1 . . . . 121 VAL HA . 17947 1 132 . 1 1 121 121 LEU H H 1 7.34 0.01 . 1 . . . . 122 LEU H . 17947 1 133 . 1 1 122 122 ASN H H 1 7.64 0.01 . 1 . . . . 123 ASN H . 17947 1 134 . 1 1 123 123 ARG H H 1 8.75 0.01 . 1 . . . . 124 ARG H . 17947 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 17947 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 11 '2D 1H-15N HSQC' . . . 17947 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LEU H H 1 8.76 0.02 . 1 . . . . 4 LEU H . 17947 2 2 . 1 1 3 3 LEU N N 15 123.57 0.2 . 1 . . . . 4 LEU N . 17947 2 3 . 1 1 4 4 TYR H H 1 7.54 0.02 . 1 . . . . 5 TYR H . 17947 2 4 . 1 1 4 4 TYR N N 15 115.48 0.2 . 1 . . . . 5 TYR N . 17947 2 5 . 1 1 5 5 GLU H H 1 7.68 0.02 . 1 . . . . 6 GLU H . 17947 2 6 . 1 1 5 5 GLU N N 15 118.64 0.2 . 1 . . . . 6 GLU N . 17947 2 7 . 1 1 6 6 LYS H H 1 8.22 0.02 . 1 . . . . 7 LYS H . 17947 2 8 . 1 1 6 6 LYS N N 15 118.63 0.2 . 1 . . . . 7 LYS N . 17947 2 9 . 1 1 7 7 LEU H H 1 7.68 0.02 . 1 . . . . 8 LEU H . 17947 2 10 . 1 1 7 7 LEU N N 15 115.04 0.2 . 1 . . . . 8 LEU N . 17947 2 11 . 1 1 8 8 GLY H H 1 7.25 0.02 . 1 . . . . 9 GLY H . 17947 2 12 . 1 1 8 8 GLY N N 15 104 0.2 . 1 . . . . 9 GLY N . 17947 2 13 . 1 1 9 9 GLY H H 1 8.2 0.02 . 1 . . . . 10 GLY H . 17947 2 14 . 1 1 9 9 GLY N N 15 109.25 0.2 . 1 . . . . 10 GLY N . 17947 2 15 . 1 1 10 10 ALA H H 1 8.48 0.02 . 1 . . . . 11 ALA H . 17947 2 16 . 1 1 10 10 ALA N N 15 122.15 0.2 . 1 . . . . 11 ALA N . 17947 2 17 . 1 1 11 11 ALA H H 1 8.41 0.02 . 1 . . . . 12 ALA H . 17947 2 18 . 1 1 11 11 ALA N N 15 119.17 0.2 . 1 . . . . 12 ALA N . 17947 2 19 . 1 1 12 12 ALA H H 1 7.4 0.02 . 1 . . . . 13 ALA H . 17947 2 20 . 1 1 12 12 ALA N N 15 121.14 0.2 . 1 . . . . 13 ALA N . 17947 2 21 . 1 1 13 13 VAL H H 1 7.8 0.02 . 1 . . . . 14 VAL H . 17947 2 22 . 1 1 13 13 VAL N N 15 119.11 0.2 . 1 . . . . 14 VAL N . 17947 2 23 . 1 1 14 14 ASP H H 1 8.17 0.02 . 1 . . . . 15 ASP H . 17947 2 24 . 1 1 14 14 ASP N N 15 118.91 0.2 . 1 . . . . 15 ASP N . 17947 2 25 . 1 1 15 15 LEU H H 1 7.56 0.02 . 1 . . . . 16 LEU H . 17947 2 26 . 1 1 15 15 LEU N N 15 119.98 0.2 . 1 . . . . 16 LEU N . 17947 2 27 . 1 1 16 16 ALA H H 1 8.03 0.02 . 1 . . . . 17 ALA H . 17947 2 28 . 1 1 16 16 ALA N N 15 122.05 0.2 . 1 . . . . 17 ALA N . 17947 2 29 . 1 1 17 17 VAL H H 1 8.83 0.02 . 1 . . . . 18 VAL H . 17947 2 30 . 1 1 17 17 VAL N N 15 118.32 0.2 . 1 . . . . 18 VAL N . 17947 2 31 . 1 1 18 18 GLU H H 1 7.88 0.02 . 1 . . . . 19 GLU H . 17947 2 32 . 1 1 18 18 GLU N N 15 119.24 0.2 . 1 . . . . 19 GLU N . 17947 2 33 . 1 1 19 19 LYS H H 1 8.1 0.02 . 1 . . . . 20 LYS H . 17947 2 34 . 1 1 19 19 LYS N N 15 119.97 0.2 . 1 . . . . 20 LYS N . 17947 2 35 . 1 1 20 20 PHE H H 1 8.67 0.02 . 1 . . . . 21 PHE H . 17947 2 36 . 1 1 20 20 PHE N N 15 122.35 0.2 . 1 . . . . 21 PHE N . 17947 2 37 . 1 1 21 21 TYR H H 1 8.89 0.02 . 1 . . . . 22 TYR H . 17947 2 38 . 1 1 21 21 TYR N N 15 118.93 0.2 . 1 . . . . 22 TYR N . 17947 2 39 . 1 1 22 22 GLY H H 1 7.71 0.02 . 1 . . . . 23 GLY H . 17947 2 40 . 1 1 22 22 GLY N N 15 105.95 0.2 . 1 . . . . 23 GLY N . 17947 2 41 . 1 1 23 23 LYS H H 1 7.81 0.02 . 1 . . . . 24 LYS H . 17947 2 42 . 1 1 23 23 LYS N N 15 121.89 0.2 . 1 . . . . 24 LYS N . 17947 2 43 . 1 1 24 24 VAL H H 1 7.73 0.02 . 1 . . . . 25 VAL H . 17947 2 44 . 1 1 24 24 VAL N N 15 119.22 0.2 . 1 . . . . 25 VAL N . 17947 2 45 . 1 1 25 25 LEU H H 1 7.23 0.02 . 1 . . . . 26 LEU H . 17947 2 46 . 1 1 25 25 LEU N N 15 116.18 0.2 . 1 . . . . 26 LEU N . 17947 2 47 . 1 1 26 26 ALA H H 1 7.04 0.02 . 1 . . . . 27 ALA H . 17947 2 48 . 1 1 26 26 ALA N N 15 119.11 0.2 . 1 . . . . 27 ALA N . 17947 2 49 . 1 1 27 27 ASP H H 1 7.28 0.02 . 1 . . . . 28 ASP H . 17947 2 50 . 1 1 27 27 ASP N N 15 119.8 0.2 . 1 . . . . 28 ASP N . 17947 2 51 . 1 1 28 28 GLU H H 1 9.09 0.02 . 1 . . . . 29 GLU H . 17947 2 52 . 1 1 28 28 GLU N N 15 128.22 0.2 . 1 . . . . 29 GLU N . 17947 2 53 . 1 1 29 29 ARG H H 1 8.87 0.02 . 1 . . . . 30 ARG H . 17947 2 54 . 1 1 29 29 ARG N N 15 117.67 0.2 . 1 . . . . 30 ARG N . 17947 2 55 . 1 1 30 30 VAL H H 1 7.37 0.02 . 1 . . . . 31 VAL H . 17947 2 56 . 1 1 30 30 VAL N N 15 104.84 0.2 . 1 . . . . 31 VAL N . 17947 2 57 . 1 1 31 31 ASN H H 1 9 0.02 . 1 . . . . 32 ASN H . 17947 2 58 . 1 1 31 31 ASN N N 15 122.79 0.2 . 1 . . . . 32 ASN N . 17947 2 59 . 1 1 32 32 ARG H H 1 8.36 0.02 . 1 . . . . 33 ARG H . 17947 2 60 . 1 1 32 32 ARG N N 15 120.5 0.2 . 1 . . . . 33 ARG N . 17947 2 61 . 1 1 33 33 PHE H H 1 7.68 0.02 . 1 . . . . 34 PHE H . 17947 2 62 . 1 1 33 33 PHE N N 15 117.56 0.2 . 1 . . . . 34 PHE N . 17947 2 63 . 1 1 34 34 PHE H H 1 7.61 0.02 . 1 . . . . 35 PHE H . 17947 2 64 . 1 1 34 34 PHE N N 15 113.58 0.2 . 1 . . . . 35 PHE N . 17947 2 65 . 1 1 35 35 VAL H H 1 7.56 0.02 . 1 . . . . 36 VAL H . 17947 2 66 . 1 1 35 35 VAL N N 15 117.06 0.2 . 1 . . . . 36 VAL N . 17947 2 67 . 1 1 36 36 ASN H H 1 8.47 0.02 . 1 . . . . 37 ASN H . 17947 2 68 . 1 1 36 36 ASN N N 15 117.85 0.2 . 1 . . . . 37 ASN N . 17947 2 69 . 1 1 37 37 THR H H 1 7.79 0.02 . 1 . . . . 38 THR H . 17947 2 70 . 1 1 37 37 THR N N 15 117.2 0.2 . 1 . . . . 38 THR N . 17947 2 71 . 1 1 38 38 ASP H H 1 8.82 0.02 . 1 . . . . 39 ASP H . 17947 2 72 . 1 1 38 38 ASP N N 15 126.07 0.2 . 1 . . . . 39 ASP N . 17947 2 73 . 1 1 39 39 MET H H 1 8.73 0.02 . 1 . . . . 40 MET H . 17947 2 74 . 1 1 39 39 MET N N 15 123.54 0.2 . 1 . . . . 40 MET N . 17947 2 75 . 1 1 40 40 ALA H H 1 8.47 0.02 . 1 . . . . 41 ALA H . 17947 2 76 . 1 1 40 40 ALA N N 15 121.12 0.2 . 1 . . . . 41 ALA N . 17947 2 77 . 1 1 41 41 LYS H H 1 7.65 0.02 . 1 . . . . 42 LYS H . 17947 2 78 . 1 1 41 41 LYS N N 15 120.34 0.2 . 1 . . . . 42 LYS N . 17947 2 79 . 1 1 42 42 GLN H H 1 8.19 0.02 . 1 . . . . 43 GLN H . 17947 2 80 . 1 1 42 42 GLN N N 15 120.53 0.2 . 1 . . . . 43 GLN N . 17947 2 81 . 1 1 43 43 LYS H H 1 7.84 0.02 . 1 . . . . 44 LYS H . 17947 2 82 . 1 1 43 43 LYS N N 15 118.04 0.2 . 1 . . . . 44 LYS N . 17947 2 83 . 1 1 44 44 GLN H H 1 7.72 0.02 . 1 . . . . 45 GLN H . 17947 2 84 . 1 1 44 44 GLN N N 15 118.69 0.2 . 1 . . . . 45 GLN N . 17947 2 85 . 1 1 45 45 HIS H H 1 7.56 0.02 . 1 . . . . 46 HIS H . 17947 2 86 . 1 1 45 45 HIS N N 15 118.12 0.2 . 1 . . . . 46 HIS N . 17947 2 87 . 1 1 46 46 GLN H H 1 6.84 0.02 . 1 . . . . 47 GLN H . 17947 2 88 . 1 1 46 46 GLN N N 15 118.5 0.2 . 1 . . . . 47 GLN N . 17947 2 89 . 1 1 47 47 LYS H H 1 7.77 0.02 . 1 . . . . 48 LYS H . 17947 2 90 . 1 1 47 47 LYS N N 15 121.02 0.2 . 1 . . . . 48 LYS N . 17947 2 91 . 1 1 48 48 ASP H H 1 8.68 0.02 . 1 . . . . 49 ASP H . 17947 2 92 . 1 1 48 48 ASP N N 15 126.05 0.2 . 1 . . . . 49 ASP N . 17947 2 93 . 1 1 49 49 PHE H H 1 8.2 0.02 . 1 . . . . 50 PHE H . 17947 2 94 . 1 1 49 49 PHE N N 15 122.13 0.2 . 1 . . . . 50 PHE N . 17947 2 95 . 1 1 50 50 MET H H 1 7.93 0.02 . 1 . . . . 51 MET H . 17947 2 96 . 1 1 50 50 MET N N 15 116.42 0.2 . 1 . . . . 51 MET N . 17947 2 97 . 1 1 51 51 THR H H 1 8.73 0.02 . 1 . . . . 52 THR H . 17947 2 98 . 1 1 51 51 THR N N 15 116.59 0.2 . 1 . . . . 52 THR N . 17947 2 99 . 1 1 52 52 TYR H H 1 8.45 0.02 . 1 . . . . 53 TYR H . 17947 2 100 . 1 1 52 52 TYR N N 15 124.21 0.2 . 1 . . . . 53 TYR N . 17947 2 101 . 1 1 53 53 ALA H H 1 8.12 0.02 . 1 . . . . 54 ALA H . 17947 2 102 . 1 1 53 53 ALA N N 15 119.5 0.2 . 1 . . . . 54 ALA N . 17947 2 103 . 1 1 54 54 PHE H H 1 7.65 0.02 . 1 . . . . 55 PHE H . 17947 2 104 . 1 1 54 54 PHE N N 15 110.63 0.2 . 1 . . . . 55 PHE N . 17947 2 105 . 1 1 55 55 GLY H H 1 8.19 0.02 . 1 . . . . 56 GLY H . 17947 2 106 . 1 1 55 55 GLY N N 15 106.85 0.2 . 1 . . . . 56 GLY N . 17947 2 107 . 1 1 56 56 GLY H H 1 8.56 0.02 . 1 . . . . 57 GLY H . 17947 2 108 . 1 1 56 56 GLY N N 15 113.29 0.2 . 1 . . . . 57 GLY N . 17947 2 109 . 1 1 57 57 THR H H 1 7.71 0.02 . 1 . . . . 58 THR H . 17947 2 110 . 1 1 57 57 THR N N 15 111.14 0.2 . 1 . . . . 58 THR N . 17947 2 111 . 1 1 58 58 ASP H H 1 8.63 0.02 . 1 . . . . 59 ASP H . 17947 2 112 . 1 1 58 58 ASP N N 15 121.83 0.2 . 1 . . . . 59 ASP N . 17947 2 113 . 1 1 59 59 ARG H H 1 7.39 0.02 . 1 . . . . 60 ARG H . 17947 2 114 . 1 1 59 59 ARG N N 15 116.95 0.2 . 1 . . . . 60 ARG N . 17947 2 115 . 1 1 62 62 GLY H H 1 9.54 0.02 . 1 . . . . 63 GLY H . 17947 2 116 . 1 1 62 62 GLY N N 15 111.18 0.2 . 1 . . . . 63 GLY N . 17947 2 117 . 1 1 66 66 ARG H H 1 8.13 0.02 . 1 . . . . 67 ARG H . 17947 2 118 . 1 1 66 66 ARG N N 15 122.39 0.2 . 1 . . . . 67 ARG N . 17947 2 119 . 1 1 67 67 ALA H H 1 6.95 0.02 . 1 . . . . 68 ALA H . 17947 2 120 . 1 1 67 67 ALA N N 15 119.38 0.2 . 1 . . . . 68 ALA N . 17947 2 121 . 1 1 68 68 ALA H H 1 7.63 0.02 . 1 . . . . 69 ALA H . 17947 2 122 . 1 1 68 68 ALA N N 15 117 0.2 . 1 . . . . 69 ALA N . 17947 2 123 . 1 1 69 69 HIS H H 1 5.69 0.02 . 1 . . . . 70 HIS H . 17947 2 124 . 1 1 69 69 HIS N N 15 109.15 0.2 . 1 . . . . 70 HIS N . 17947 2 125 . 1 1 70 70 GLN H H 1 6.78 0.02 . 1 . . . . 71 GLN H . 17947 2 126 . 1 1 70 70 GLN N N 15 121.41 0.2 . 1 . . . . 71 GLN N . 17947 2 127 . 1 1 71 71 ASP H H 1 8.46 0.02 . 1 . . . . 72 ASP H . 17947 2 128 . 1 1 71 71 ASP N N 15 118.64 0.2 . 1 . . . . 72 ASP N . 17947 2 129 . 1 1 72 72 LEU H H 1 7.19 0.02 . 1 . . . . 73 LEU H . 17947 2 130 . 1 1 72 72 LEU N N 15 118.17 0.2 . 1 . . . . 73 LEU N . 17947 2 131 . 1 1 73 73 VAL H H 1 7.39 0.02 . 1 . . . . 74 VAL H . 17947 2 132 . 1 1 73 73 VAL N N 15 120.2 0.2 . 1 . . . . 74 VAL N . 17947 2 133 . 1 1 74 74 GLU H H 1 8.26 0.02 . 1 . . . . 75 GLU H . 17947 2 134 . 1 1 74 74 GLU N N 15 117.18 0.2 . 1 . . . . 75 GLU N . 17947 2 135 . 1 1 75 75 ASN H H 1 8.46 0.02 . 1 . . . . 76 ASN H . 17947 2 136 . 1 1 75 75 ASN N N 15 112.01 0.2 . 1 . . . . 76 ASN N . 17947 2 137 . 1 1 76 76 ALA H H 1 7.48 0.02 . 1 . . . . 77 ALA H . 17947 2 138 . 1 1 76 76 ALA N N 15 121.44 0.2 . 1 . . . . 77 ALA N . 17947 2 139 . 1 1 77 77 GLY H H 1 7.8 0.02 . 1 . . . . 78 GLY H . 17947 2 140 . 1 1 77 77 GLY N N 15 107.35 0.2 . 1 . . . . 78 GLY N . 17947 2 141 . 1 1 78 78 LEU H H 1 7.39 0.02 . 1 . . . . 79 LEU H . 17947 2 142 . 1 1 78 78 LEU N N 15 121.05 0.2 . 1 . . . . 79 LEU N . 17947 2 143 . 1 1 79 79 THR H H 1 11.35 0.02 . 1 . . . . 80 THR H . 17947 2 144 . 1 1 79 79 THR N N 15 126.65 0.2 . 1 . . . . 80 THR N . 17947 2 145 . 1 1 80 80 ASP H H 1 8.88 0.02 . 1 . . . . 81 ASP H . 17947 2 146 . 1 1 80 80 ASP N N 15 121.14 0.2 . 1 . . . . 81 ASP N . 17947 2 147 . 1 1 81 81 VAL H H 1 7.98 0.02 . 1 . . . . 82 VAL H . 17947 2 148 . 1 1 81 81 VAL N N 15 114.41 0.2 . 1 . . . . 82 VAL N . 17947 2 149 . 1 1 82 82 HIS H H 1 7.14 0.02 . 1 . . . . 83 HIS H . 17947 2 150 . 1 1 82 82 HIS N N 15 121.87 0.2 . 1 . . . . 83 HIS N . 17947 2 151 . 1 1 83 83 PHE H H 1 7.7 0.02 . 1 . . . . 84 PHE H . 17947 2 152 . 1 1 83 83 PHE N N 15 120.35 0.2 . 1 . . . . 84 PHE N . 17947 2 153 . 1 1 84 84 ASP H H 1 9.04 0.02 . 1 . . . . 85 ASP H . 17947 2 154 . 1 1 84 84 ASP N N 15 117.56 0.2 . 1 . . . . 85 ASP N . 17947 2 155 . 1 1 85 85 ALA H H 1 8.1 0.02 . 1 . . . . 86 ALA H . 17947 2 156 . 1 1 85 85 ALA N N 15 122.67 0.2 . 1 . . . . 86 ALA N . 17947 2 157 . 1 1 86 86 ILE H H 1 8.15 0.02 . 1 . . . . 87 ILE H . 17947 2 158 . 1 1 86 86 ILE N N 15 117.86 0.2 . 1 . . . . 87 ILE N . 17947 2 159 . 1 1 87 87 ALA H H 1 7.87 0.02 . 1 . . . . 88 ALA H . 17947 2 160 . 1 1 87 87 ALA N N 15 123.43 0.2 . 1 . . . . 88 ALA N . 17947 2 161 . 1 1 88 88 GLU H H 1 8.53 0.02 . 1 . . . . 89 GLU H . 17947 2 162 . 1 1 88 88 GLU N N 15 119.22 0.2 . 1 . . . . 89 GLU N . 17947 2 163 . 1 1 89 89 ASN H H 1 7.92 0.02 . 1 . . . . 90 ASN H . 17947 2 164 . 1 1 89 89 ASN N N 15 116.09 0.2 . 1 . . . . 90 ASN N . 17947 2 165 . 1 1 90 90 LEU H H 1 7.98 0.02 . 1 . . . . 91 LEU H . 17947 2 166 . 1 1 90 90 LEU N N 15 125.39 0.2 . 1 . . . . 91 LEU N . 17947 2 167 . 1 1 91 91 VAL H H 1 8 0.02 . 1 . . . . 92 VAL H . 17947 2 168 . 1 1 91 91 VAL N N 15 121.73 0.2 . 1 . . . . 92 VAL N . 17947 2 169 . 1 1 92 92 LEU H H 1 8.58 0.02 . 1 . . . . 93 LEU H . 17947 2 170 . 1 1 92 92 LEU N N 15 117.79 0.2 . 1 . . . . 93 LEU N . 17947 2 171 . 1 1 93 93 THR H H 1 7.51 0.02 . 1 . . . . 94 THR H . 17947 2 172 . 1 1 93 93 THR N N 15 116.05 0.2 . 1 . . . . 94 THR N . 17947 2 173 . 1 1 94 94 LEU H H 1 7.87 0.02 . 1 . . . . 95 LEU H . 17947 2 174 . 1 1 94 94 LEU N N 15 118.42 0.2 . 1 . . . . 95 LEU N . 17947 2 175 . 1 1 95 95 GLN H H 1 8.61 0.02 . 1 . . . . 96 GLN H . 17947 2 176 . 1 1 95 95 GLN N N 15 118.75 0.2 . 1 . . . . 96 GLN N . 17947 2 177 . 1 1 96 96 GLU H H 1 8.25 0.02 . 1 . . . . 97 GLU H . 17947 2 178 . 1 1 96 96 GLU N N 15 121.49 0.2 . 1 . . . . 97 GLU N . 17947 2 179 . 1 1 97 97 LEU H H 1 7.42 0.02 . 1 . . . . 98 LEU H . 17947 2 180 . 1 1 97 97 LEU N N 15 118.15 0.2 . 1 . . . . 98 LEU N . 17947 2 181 . 1 1 98 98 ASN H H 1 8.05 0.02 . 1 . . . . 99 ASN H . 17947 2 182 . 1 1 98 98 ASN N N 15 115.22 0.2 . 1 . . . . 99 ASN N . 17947 2 183 . 1 1 99 99 VAL H H 1 7.6 0.02 . 1 . . . . 100 VAL H . 17947 2 184 . 1 1 99 99 VAL N N 15 118.92 0.2 . 1 . . . . 100 VAL N . 17947 2 185 . 1 1 100 100 SER H H 1 8.39 0.02 . 1 . . . . 101 SER H . 17947 2 186 . 1 1 100 100 SER N N 15 120.09 0.2 . 1 . . . . 101 SER N . 17947 2 187 . 1 1 101 101 GLN H H 1 8.91 0.02 . 1 . . . . 102 GLN H . 17947 2 188 . 1 1 101 101 GLN N N 15 125.62 0.2 . 1 . . . . 102 GLN N . 17947 2 189 . 1 1 102 102 ASP H H 1 8.37 0.02 . 1 . . . . 103 ASP H . 17947 2 190 . 1 1 102 102 ASP N N 15 115.77 0.2 . 1 . . . . 103 ASP N . 17947 2 191 . 1 1 103 103 LEU H H 1 7.29 0.02 . 1 . . . . 104 LEU H . 17947 2 192 . 1 1 103 103 LEU N N 15 120.99 0.2 . 1 . . . . 104 LEU N . 17947 2 193 . 1 1 104 104 ILE H H 1 7.74 0.02 . 1 . . . . 105 ILE H . 17947 2 194 . 1 1 104 104 ILE N N 15 120.29 0.2 . 1 . . . . 105 ILE N . 17947 2 195 . 1 1 105 105 ASP H H 1 8.75 0.02 . 1 . . . . 106 ASP H . 17947 2 196 . 1 1 105 105 ASP N N 15 118.3 0.2 . 1 . . . . 106 ASP N . 17947 2 197 . 1 1 106 106 GLU H H 1 7.33 0.02 . 1 . . . . 107 GLU H . 17947 2 198 . 1 1 106 106 GLU N N 15 120.79 0.2 . 1 . . . . 107 GLU N . 17947 2 199 . 1 1 107 107 VAL H H 1 7.93 0.02 . 1 . . . . 108 VAL H . 17947 2 200 . 1 1 107 107 VAL N N 15 121.25 0.2 . 1 . . . . 108 VAL N . 17947 2 201 . 1 1 108 108 VAL H H 1 8.65 0.02 . 1 . . . . 109 VAL H . 17947 2 202 . 1 1 108 108 VAL N N 15 119.79 0.2 . 1 . . . . 109 VAL N . 17947 2 203 . 1 1 109 109 THR H H 1 7.72 0.02 . 1 . . . . 110 THR H . 17947 2 204 . 1 1 109 109 THR N N 15 115.76 0.2 . 1 . . . . 110 THR N . 17947 2 205 . 1 1 110 110 ILE H H 1 7.87 0.02 . 1 . . . . 111 ILE H . 17947 2 206 . 1 1 110 110 ILE N N 15 122.92 0.2 . 1 . . . . 111 ILE N . 17947 2 207 . 1 1 111 111 VAL H H 1 9.04 0.02 . 1 . . . . 112 VAL H . 17947 2 208 . 1 1 111 111 VAL N N 15 118.33 0.2 . 1 . . . . 112 VAL N . 17947 2 209 . 1 1 112 112 GLY H H 1 7.67 0.02 . 1 . . . . 113 GLY H . 17947 2 210 . 1 1 112 112 GLY N N 15 104.96 0.2 . 1 . . . . 113 GLY N . 17947 2 211 . 1 1 113 113 SER H H 1 7.49 0.02 . 1 . . . . 114 SER H . 17947 2 212 . 1 1 113 113 SER N N 15 116.72 0.2 . 1 . . . . 114 SER N . 17947 2 213 . 1 1 114 114 VAL H H 1 8.62 0.02 . 1 . . . . 115 VAL H . 17947 2 214 . 1 1 114 114 VAL N N 15 124.53 0.2 . 1 . . . . 115 VAL N . 17947 2 215 . 1 1 115 115 GLN H H 1 8.2 0.02 . 1 . . . . 116 GLN H . 17947 2 216 . 1 1 115 115 GLN N N 15 118.96 0.2 . 1 . . . . 116 GLN N . 17947 2 217 . 1 1 116 116 HIS H H 1 8.08 0.02 . 1 . . . . 117 HIS H . 17947 2 218 . 1 1 116 116 HIS N N 15 118.35 0.2 . 1 . . . . 117 HIS N . 17947 2 219 . 1 1 118 118 ASN H H 1 8.16 0.02 . 1 . . . . 119 ASN H . 17947 2 220 . 1 1 118 118 ASN N N 15 115.24 0.2 . 1 . . . . 119 ASN N . 17947 2 221 . 1 1 119 119 ASP H H 1 7.85 0.02 . 1 . . . . 120 ASP H . 17947 2 222 . 1 1 119 119 ASP N N 15 119.24 0.2 . 1 . . . . 120 ASP N . 17947 2 223 . 1 1 120 120 VAL H H 1 7.86 0.02 . 1 . . . . 121 VAL H . 17947 2 224 . 1 1 120 120 VAL N N 15 119.92 0.2 . 1 . . . . 121 VAL N . 17947 2 225 . 1 1 121 121 LEU H H 1 7.34 0.02 . 1 . . . . 122 LEU H . 17947 2 226 . 1 1 121 121 LEU N N 15 108.76 0.2 . 1 . . . . 122 LEU N . 17947 2 227 . 1 1 122 122 ASN H H 1 7.64 0.02 . 1 . . . . 123 ASN H . 17947 2 228 . 1 1 122 122 ASN N N 15 118.13 0.2 . 1 . . . . 123 ASN N . 17947 2 229 . 1 1 123 123 ARG H H 1 8.75 0.02 . 1 . . . . 124 ARG H . 17947 2 230 . 1 1 123 123 ARG N N 15 123.4 0.2 . 1 . . . . 124 ARG N . 17947 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17947 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 3 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 8 '2D 1H-15N NOE' . . . 17947 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 TYR N N 15 . 1 1 4 4 TYR H H 1 0.786 0.008 . . . 5 TYR N . 5 TYR H 17947 1 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 0.763 0.006 . . . 6 GLU N . 6 GLU H 17947 1 3 . 1 1 7 7 LEU N N 15 . 1 1 7 7 LEU H H 1 0.799 0.052 . . . 8 LEU N . 8 LEU H 17947 1 4 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.797 0.017 . . . 9 GLY N . 9 GLY H 17947 1 5 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 0.748 0.009 . . . 10 GLY N . 10 GLY H 17947 1 6 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.747 0.063 . . . 11 ALA N . 11 ALA H 17947 1 7 . 1 1 11 11 ALA N N 15 . 1 1 11 11 ALA H H 1 0.773 0.048 . . . 12 ALA N . 12 ALA H 17947 1 8 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.808 0.004 . . . 14 VAL N . 14 VAL H 17947 1 9 . 1 1 15 15 LEU N N 15 . 1 1 15 15 LEU H H 1 0.840 0.007 . . . 16 LEU N . 16 LEU H 17947 1 10 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.721 0.014 . . . 17 ALA N . 17 ALA H 17947 1 11 . 1 1 17 17 VAL N N 15 . 1 1 17 17 VAL H H 1 0.796 0.017 . . . 18 VAL N . 18 VAL H 17947 1 12 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.839 0.029 . . . 20 LYS N . 20 LYS H 17947 1 13 . 1 1 20 20 PHE N N 15 . 1 1 20 20 PHE H H 1 0.836 0.019 . . . 21 PHE N . 21 PHE H 17947 1 14 . 1 1 21 21 TYR N N 15 . 1 1 21 21 TYR H H 1 0.781 0.022 . . . 22 TYR N . 22 TYR H 17947 1 15 . 1 1 22 22 GLY N N 15 . 1 1 22 22 GLY H H 1 0.865 0.055 . . . 23 GLY N . 23 GLY H 17947 1 16 . 1 1 23 23 LYS N N 15 . 1 1 23 23 LYS H H 1 0.818 0.084 . . . 24 LYS N . 24 LYS H 17947 1 17 . 1 1 24 24 VAL N N 15 . 1 1 24 24 VAL H H 1 0.830 0.029 . . . 25 VAL N . 25 VAL H 17947 1 18 . 1 1 25 25 LEU N N 15 . 1 1 25 25 LEU H H 1 0.823 0.019 . . . 26 LEU N . 26 LEU H 17947 1 19 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.848 0.011 . . . 27 ALA N . 27 ALA H 17947 1 20 . 1 1 27 27 ASP N N 15 . 1 1 27 27 ASP H H 1 0.839 0.020 . . . 28 ASP N . 28 ASP H 17947 1 21 . 1 1 28 28 GLU N N 15 . 1 1 28 28 GLU H H 1 0.819 0.004 . . . 29 GLU N . 29 GLU H 17947 1 22 . 1 1 29 29 ARG N N 15 . 1 1 29 29 ARG H H 1 0.811 0.013 . . . 30 ARG N . 30 ARG H 17947 1 23 . 1 1 30 30 VAL N N 15 . 1 1 30 30 VAL H H 1 0.814 0.033 . . . 31 VAL N . 31 VAL H 17947 1 24 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.822 0.008 . . . 32 ASN N . 32 ASN H 17947 1 25 . 1 1 33 33 PHE N N 15 . 1 1 33 33 PHE H H 1 0.810 0.016 . . . 34 PHE N . 34 PHE H 17947 1 26 . 1 1 34 34 PHE N N 15 . 1 1 34 34 PHE H H 1 0.794 0.014 . . . 35 PHE N . 35 PHE H 17947 1 27 . 1 1 35 35 VAL N N 15 . 1 1 35 35 VAL H H 1 0.767 0.015 . . . 36 VAL N . 36 VAL H 17947 1 28 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 0.741 0.013 . . . 37 ASN N . 37 ASN H 17947 1 29 . 1 1 37 37 THR N N 15 . 1 1 37 37 THR H H 1 0.737 0.011 . . . 38 THR N . 38 THR H 17947 1 30 . 1 1 38 38 ASP N N 15 . 1 1 38 38 ASP H H 1 0.721 0.014 . . . 39 ASP N . 39 ASP H 17947 1 31 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.794 0.014 . . . 43 GLN N . 43 GLN H 17947 1 32 . 1 1 43 43 LYS N N 15 . 1 1 43 43 LYS H H 1 0.782 0.047 . . . 44 LYS N . 44 LYS H 17947 1 33 . 1 1 44 44 GLN N N 15 . 1 1 44 44 GLN H H 1 0.821 0.021 . . . 45 GLN N . 45 GLN H 17947 1 34 . 1 1 45 45 HIS N N 15 . 1 1 45 45 HIS H H 1 0.816 0.036 . . . 46 HIS N . 46 HIS H 17947 1 35 . 1 1 46 46 GLN N N 15 . 1 1 46 46 GLN H H 1 0.764 0.047 . . . 47 GLN N . 47 GLN H 17947 1 36 . 1 1 47 47 LYS N N 15 . 1 1 47 47 LYS H H 1 0.813 0.040 . . . 48 LYS N . 48 LYS H 17947 1 37 . 1 1 48 48 ASP N N 15 . 1 1 48 48 ASP H H 1 0.849 0.051 . . . 49 ASP N . 49 ASP H 17947 1 38 . 1 1 51 51 THR N N 15 . 1 1 51 51 THR H H 1 0.808 0.030 . . . 52 THR N . 52 THR H 17947 1 39 . 1 1 52 52 TYR N N 15 . 1 1 52 52 TYR H H 1 0.744 0.039 . . . 53 TYR N . 53 TYR H 17947 1 40 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.806 0.019 . . . 54 ALA N . 54 ALA H 17947 1 41 . 1 1 54 54 PHE N N 15 . 1 1 54 54 PHE H H 1 0.780 0.021 . . . 55 PHE N . 55 PHE H 17947 1 42 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.734 0.015 . . . 56 GLY N . 56 GLY H 17947 1 43 . 1 1 56 56 GLY N N 15 . 1 1 56 56 GLY H H 1 0.803 0.036 . . . 57 GLY N . 57 GLY H 17947 1 44 . 1 1 58 58 ASP N N 15 . 1 1 58 58 ASP H H 1 0.751 0.003 . . . 59 ASP N . 59 ASP H 17947 1 45 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.718 0.034 . . . 60 ARG N . 60 ARG H 17947 1 46 . 1 1 66 66 ARG N N 15 . 1 1 66 66 ARG H H 1 0.701 0.012 . . . 67 ARG N . 67 ARG H 17947 1 47 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 0.832 0.024 . . . 68 ALA N . 68 ALA H 17947 1 48 . 1 1 68 68 ALA N N 15 . 1 1 68 68 ALA H H 1 0.798 0.036 . . . 69 ALA N . 69 ALA H 17947 1 49 . 1 1 70 70 GLN N N 15 . 1 1 70 70 GLN H H 1 0.854 0.041 . . . 71 GLN N . 71 GLN H 17947 1 50 . 1 1 71 71 ASP N N 15 . 1 1 71 71 ASP H H 1 0.810 0.017 . . . 72 ASP N . 72 ASP H 17947 1 51 . 1 1 72 72 LEU N N 15 . 1 1 72 72 LEU H H 1 0.798 0.006 . . . 73 LEU N . 73 LEU H 17947 1 52 . 1 1 73 73 VAL N N 15 . 1 1 73 73 VAL H H 1 0.824 0.047 . . . 74 VAL N . 74 VAL H 17947 1 53 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.808 0.025 . . . 75 GLU N . 75 GLU H 17947 1 54 . 1 1 75 75 ASN N N 15 . 1 1 75 75 ASN H H 1 0.804 0.009 . . . 76 ASN N . 76 ASN H 17947 1 55 . 1 1 76 76 ALA N N 15 . 1 1 76 76 ALA H H 1 0.817 0.013 . . . 77 ALA N . 77 ALA H 17947 1 56 . 1 1 77 77 GLY N N 15 . 1 1 77 77 GLY H H 1 0.803 0.022 . . . 78 GLY N . 78 GLY H 17947 1 57 . 1 1 79 79 THR N N 15 . 1 1 79 79 THR H H 1 0.813 0.023 . . . 80 THR N . 80 THR H 17947 1 58 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 0.824 0.020 . . . 81 ASP N . 81 ASP H 17947 1 59 . 1 1 81 81 VAL N N 15 . 1 1 81 81 VAL H H 1 0.813 0.012 . . . 82 VAL N . 82 VAL H 17947 1 60 . 1 1 82 82 HIS N N 15 . 1 1 82 82 HIS H H 1 0.833 0.010 . . . 83 HIS N . 83 HIS H 17947 1 61 . 1 1 84 84 ASP N N 15 . 1 1 84 84 ASP H H 1 0.806 0.032 . . . 85 ASP N . 85 ASP H 17947 1 62 . 1 1 86 86 ILE N N 15 . 1 1 86 86 ILE H H 1 0.827 0.021 . . . 87 ILE N . 87 ILE H 17947 1 63 . 1 1 87 87 ALA N N 15 . 1 1 87 87 ALA H H 1 0.837 0.042 . . . 88 ALA N . 88 ALA H 17947 1 64 . 1 1 88 88 GLU N N 15 . 1 1 88 88 GLU H H 1 0.787 0.014 . . . 89 GLU N . 89 GLU H 17947 1 65 . 1 1 90 90 LEU N N 15 . 1 1 90 90 LEU H H 1 0.856 0.009 . . . 91 LEU N . 91 LEU H 17947 1 66 . 1 1 91 91 VAL N N 15 . 1 1 91 91 VAL H H 1 0.798 0.004 . . . 92 VAL N . 92 VAL H 17947 1 67 . 1 1 92 92 LEU N N 15 . 1 1 92 92 LEU H H 1 0.839 0.027 . . . 93 LEU N . 93 LEU H 17947 1 68 . 1 1 93 93 THR N N 15 . 1 1 93 93 THR H H 1 0.820 0.003 . . . 94 THR N . 94 THR H 17947 1 69 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 0.822 0.022 . . . 95 LEU N . 95 LEU H 17947 1 70 . 1 1 95 95 GLN N N 15 . 1 1 95 95 GLN H H 1 0.820 0.019 . . . 96 GLN N . 96 GLN H 17947 1 71 . 1 1 96 96 GLU N N 15 . 1 1 96 96 GLU H H 1 0.818 0.008 . . . 97 GLU N . 97 GLU H 17947 1 72 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.806 0.015 . . . 98 LEU N . 98 LEU H 17947 1 73 . 1 1 98 98 ASN N N 15 . 1 1 98 98 ASN H H 1 0.797 0.014 . . . 99 ASN N . 99 ASN H 17947 1 74 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.830 0.016 . . . 100 VAL N . 100 VAL H 17947 1 75 . 1 1 101 101 GLN N N 15 . 1 1 101 101 GLN H H 1 0.825 0.012 . . . 102 GLN N . 102 GLN H 17947 1 76 . 1 1 102 102 ASP N N 15 . 1 1 102 102 ASP H H 1 0.807 0.015 . . . 103 ASP N . 103 ASP H 17947 1 77 . 1 1 103 103 LEU N N 15 . 1 1 103 103 LEU H H 1 0.828 0.021 . . . 104 LEU N . 104 LEU H 17947 1 78 . 1 1 105 105 ASP N N 15 . 1 1 105 105 ASP H H 1 0.829 0.008 . . . 106 ASP N . 106 ASP H 17947 1 79 . 1 1 107 107 VAL N N 15 . 1 1 107 107 VAL H H 1 0.828 0.019 . . . 108 VAL N . 108 VAL H 17947 1 80 . 1 1 108 108 VAL N N 15 . 1 1 108 108 VAL H H 1 0.791 0.013 . . . 109 VAL N . 109 VAL H 17947 1 81 . 1 1 109 109 THR N N 15 . 1 1 109 109 THR H H 1 0.819 0.016 . . . 110 THR N . 110 THR H 17947 1 82 . 1 1 110 110 ILE N N 15 . 1 1 110 110 ILE H H 1 0.821 0.032 . . . 111 ILE N . 111 ILE H 17947 1 83 . 1 1 111 111 VAL N N 15 . 1 1 111 111 VAL H H 1 0.785 0.082 . . . 112 VAL N . 112 VAL H 17947 1 84 . 1 1 112 112 GLY N N 15 . 1 1 112 112 GLY H H 1 0.812 0.053 . . . 113 GLY N . 113 GLY H 17947 1 85 . 1 1 113 113 SER N N 15 . 1 1 113 113 SER H H 1 0.796 0.009 . . . 114 SER N . 114 SER H 17947 1 86 . 1 1 114 114 VAL N N 15 . 1 1 114 114 VAL H H 1 0.780 0.047 . . . 115 VAL N . 115 VAL H 17947 1 87 . 1 1 116 116 HIS N N 15 . 1 1 116 116 HIS H H 1 0.813 0.005 . . . 117 HIS N . 117 HIS H 17947 1 88 . 1 1 118 118 ASN N N 15 . 1 1 118 118 ASN H H 1 0.795 0.006 . . . 119 ASN N . 119 ASN H 17947 1 89 . 1 1 120 120 VAL N N 15 . 1 1 120 120 VAL H H 1 0.822 0.042 . . . 121 VAL N . 121 VAL H 17947 1 90 . 1 1 121 121 LEU N N 15 . 1 1 121 121 LEU H H 1 0.809 0.011 . . . 122 LEU N . 122 LEU H 17947 1 91 . 1 1 122 122 ASN N N 15 . 1 1 122 122 ASN H H 1 0.817 0.019 . . . 123 ASN N . 123 ASN H 17947 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 17947 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 3 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 9 '2D 15N R1' . . . 17947 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 TYR N N 15 1.635 0.049 . . 5 TYR N 17947 1 2 . 1 1 5 5 GLU N N 15 1.575 0.039 . . 6 GLU N 17947 1 3 . 1 1 7 7 LEU N N 15 1.566 0.030 . . 8 LEU N 17947 1 4 . 1 1 8 8 GLY N N 15 1.537 0.012 . . 9 GLY N 17947 1 5 . 1 1 9 9 GLY N N 15 1.423 0.018 . . 10 GLY N 17947 1 6 . 1 1 10 10 ALA N N 15 1.611 0.023 . . 11 ALA N 17947 1 7 . 1 1 11 11 ALA N N 15 1.617 0.112 . . 12 ALA N 17947 1 8 . 1 1 13 13 VAL N N 15 1.555 0.007 . . 14 VAL N 17947 1 9 . 1 1 15 15 LEU N N 15 1.550 0.014 . . 16 LEU N 17947 1 10 . 1 1 16 16 ALA N N 15 1.624 0.025 . . 17 ALA N 17947 1 11 . 1 1 17 17 VAL N N 15 1.563 0.022 . . 18 VAL N 17947 1 12 . 1 1 19 19 LYS N N 15 1.589 0.007 . . 20 LYS N 17947 1 13 . 1 1 20 20 PHE N N 15 1.619 0.024 . . 21 PHE N 17947 1 14 . 1 1 21 21 TYR N N 15 1.631 0.036 . . 22 TYR N 17947 1 15 . 1 1 22 22 GLY N N 15 1.594 0.028 . . 23 GLY N 17947 1 16 . 1 1 23 23 LYS N N 15 1.624 0.016 . . 24 LYS N 17947 1 17 . 1 1 24 24 VAL N N 15 1.556 0.012 . . 25 VAL N 17947 1 18 . 1 1 25 25 LEU N N 15 1.533 0.013 . . 26 LEU N 17947 1 19 . 1 1 26 26 ALA N N 15 1.553 0.010 . . 27 ALA N 17947 1 20 . 1 1 27 27 ASP N N 15 1.548 0.006 . . 28 ASP N 17947 1 21 . 1 1 28 28 GLU N N 15 1.555 0.029 . . 29 GLU N 17947 1 22 . 1 1 29 29 ARG N N 15 1.579 0.015 . . 30 ARG N 17947 1 23 . 1 1 30 30 VAL N N 15 1.585 0.016 . . 31 VAL N 17947 1 24 . 1 1 31 31 ASN N N 15 1.661 0.021 . . 32 ASN N 17947 1 25 . 1 1 33 33 PHE N N 15 1.653 0.017 . . 34 PHE N 17947 1 26 . 1 1 34 34 PHE N N 15 1.591 0.024 . . 35 PHE N 17947 1 27 . 1 1 35 35 VAL N N 15 1.606 0.022 . . 36 VAL N 17947 1 28 . 1 1 36 36 ASN N N 15 1.662 0.120 . . 37 ASN N 17947 1 29 . 1 1 37 37 THR N N 15 1.609 0.081 . . 38 THR N 17947 1 30 . 1 1 38 38 ASP N N 15 1.648 0.104 . . 39 ASP N 17947 1 31 . 1 1 42 42 GLN N N 15 1.665 0.038 . . 43 GLN N 17947 1 32 . 1 1 43 43 LYS N N 15 1.629 0.018 . . 44 LYS N 17947 1 33 . 1 1 44 44 GLN N N 15 1.597 0.029 . . 45 GLN N 17947 1 34 . 1 1 45 45 HIS N N 15 1.676 0.010 . . 46 HIS N 17947 1 35 . 1 1 46 46 GLN N N 15 1.797 0.092 . . 47 GLN N 17947 1 36 . 1 1 47 47 LYS N N 15 1.656 0.012 . . 48 LYS N 17947 1 37 . 1 1 48 48 ASP N N 15 1.671 0.030 . . 49 ASP N 17947 1 38 . 1 1 51 51 THR N N 15 1.643 0.033 . . 52 THR N 17947 1 39 . 1 1 52 52 TYR N N 15 1.596 0.049 . . 53 TYR N 17947 1 40 . 1 1 53 53 ALA N N 15 1.666 0.036 . . 54 ALA N 17947 1 41 . 1 1 54 54 PHE N N 15 1.540 0.014 . . 55 PHE N 17947 1 42 . 1 1 55 55 GLY N N 15 1.637 0.073 . . 56 GLY N 17947 1 43 . 1 1 56 56 GLY N N 15 1.770 0.055 . . 57 GLY N 17947 1 44 . 1 1 57 57 THR N N 15 1.568 0.086 . . 58 THR N 17947 1 45 . 1 1 58 58 ASP N N 15 1.618 0.122 . . 59 ASP N 17947 1 46 . 1 1 59 59 ARG N N 15 1.595 0.128 . . 60 ARG N 17947 1 47 . 1 1 66 66 ARG N N 15 1.559 0.044 . . 67 ARG N 17947 1 48 . 1 1 67 67 ALA N N 15 1.570 0.021 . . 68 ALA N 17947 1 49 . 1 1 68 68 ALA N N 15 1.578 0.007 . . 69 ALA N 17947 1 50 . 1 1 70 70 GLN N N 15 1.561 0.022 . . 71 GLN N 17947 1 51 . 1 1 71 71 ASP N N 15 1.630 0.079 . . 72 ASP N 17947 1 52 . 1 1 72 72 LEU N N 15 1.541 0.012 . . 73 LEU N 17947 1 53 . 1 1 73 73 VAL N N 15 1.630 0.015 . . 74 VAL N 17947 1 54 . 1 1 74 74 GLU N N 15 1.576 0.013 . . 75 GLU N 17947 1 55 . 1 1 75 75 ASN N N 15 1.503 0.012 . . 76 ASN N 17947 1 56 . 1 1 76 76 ALA N N 15 1.473 0.012 . . 77 ALA N 17947 1 57 . 1 1 77 77 GLY N N 15 1.454 0.027 . . 78 GLY N 17947 1 58 . 1 1 79 79 THR N N 15 1.493 0.031 . . 80 THR N 17947 1 59 . 1 1 80 80 ASP N N 15 1.539 0.034 . . 81 ASP N 17947 1 60 . 1 1 81 81 VAL N N 15 1.525 0.013 . . 82 VAL N 17947 1 61 . 1 1 82 82 HIS N N 15 1.579 0.002 . . 83 HIS N 17947 1 62 . 1 1 84 84 ASP N N 15 1.524 0.008 . . 85 ASP N 17947 1 63 . 1 1 86 86 ILE N N 15 1.593 0.047 . . 87 ILE N 17947 1 64 . 1 1 87 87 ALA N N 15 1.581 0.031 . . 88 ALA N 17947 1 65 . 1 1 88 88 GLU N N 15 1.528 0.019 . . 89 GLU N 17947 1 66 . 1 1 90 90 LEU N N 15 1.587 0.012 . . 91 LEU N 17947 1 67 . 1 1 91 91 VAL N N 15 1.506 0.018 . . 92 VAL N 17947 1 68 . 1 1 92 92 LEU N N 15 1.542 0.009 . . 93 LEU N 17947 1 69 . 1 1 93 93 THR N N 15 1.512 0.005 . . 94 THR N 17947 1 70 . 1 1 94 94 LEU N N 15 1.554 0.012 . . 95 LEU N 17947 1 71 . 1 1 95 95 GLN N N 15 1.514 0.007 . . 96 GLN N 17947 1 72 . 1 1 96 96 GLU N N 15 1.502 0.007 . . 97 GLU N 17947 1 73 . 1 1 97 97 LEU N N 15 1.456 0.012 . . 98 LEU N 17947 1 74 . 1 1 98 98 ASN N N 15 1.530 0.006 . . 99 ASN N 17947 1 75 . 1 1 99 99 VAL N N 15 1.534 0.006 . . 100 VAL N 17947 1 76 . 1 1 101 101 GLN N N 15 1.587 0.111 . . 102 GLN N 17947 1 77 . 1 1 102 102 ASP N N 15 1.527 0.043 . . 103 ASP N 17947 1 78 . 1 1 103 103 LEU N N 15 1.503 0.012 . . 104 LEU N 17947 1 79 . 1 1 105 105 ASP N N 15 1.515 0.010 . . 106 ASP N 17947 1 80 . 1 1 107 107 VAL N N 15 1.515 0.028 . . 108 VAL N 17947 1 81 . 1 1 108 108 VAL N N 15 1.552 0.012 . . 109 VAL N 17947 1 82 . 1 1 109 109 THR N N 15 1.516 0.009 . . 110 THR N 17947 1 83 . 1 1 110 110 ILE N N 15 1.632 0.033 . . 111 ILE N 17947 1 84 . 1 1 111 111 VAL N N 15 1.660 0.066 . . 112 VAL N 17947 1 85 . 1 1 112 112 GLY N N 15 1.523 0.024 . . 113 GLY N 17947 1 86 . 1 1 113 113 SER N N 15 1.621 0.024 . . 114 SER N 17947 1 87 . 1 1 114 114 VAL N N 15 1.613 0.125 . . 115 VAL N 17947 1 88 . 1 1 116 116 HIS N N 15 1.621 0.022 . . 117 HIS N 17947 1 89 . 1 1 118 118 ASN N N 15 1.573 0.009 . . 119 ASN N 17947 1 90 . 1 1 120 120 VAL N N 15 1.644 0.046 . . 121 VAL N 17947 1 91 . 1 1 121 121 LEU N N 15 1.550 0.015 . . 122 LEU N 17947 1 92 . 1 1 122 122 ASN N N 15 1.614 0.034 . . 123 ASN N 17947 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 17947 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 3 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 10 '2D 15N R2' . . . 17947 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 TYR N N 15 12.63 0.15 . . . . 5 TYR N 17947 1 2 . 1 1 5 5 GLU N N 15 10.79 0.10 . . . . 6 GLU N 17947 1 3 . 1 1 7 7 LEU N N 15 14.42 0.25 . . . . 8 LEU N 17947 1 4 . 1 1 8 8 GLY N N 15 12.84 0.21 . . . . 9 GLY N 17947 1 5 . 1 1 9 9 GLY N N 15 8.77 0.13 . . . . 10 GLY N 17947 1 6 . 1 1 10 10 ALA N N 15 20.10 0.40 . . . . 11 ALA N 17947 1 7 . 1 1 11 11 ALA N N 15 10.08 0.15 . . . . 12 ALA N 17947 1 8 . 1 1 13 13 VAL N N 15 10.35 0.06 . . . . 14 VAL N 17947 1 9 . 1 1 15 15 LEU N N 15 11.68 0.22 . . . . 16 LEU N 17947 1 10 . 1 1 16 16 ALA N N 15 10.49 0.20 . . . . 17 ALA N 17947 1 11 . 1 1 17 17 VAL N N 15 11.15 0.11 . . . . 18 VAL N 17947 1 12 . 1 1 19 19 LYS N N 15 10.75 0.04 . . . . 20 LYS N 17947 1 13 . 1 1 20 20 PHE N N 15 10.66 0.11 . . . . 21 PHE N 17947 1 14 . 1 1 21 21 TYR N N 15 13.41 0.26 . . . . 22 TYR N 17947 1 15 . 1 1 22 22 GLY N N 15 16.97 0.63 . . . . 23 GLY N 17947 1 16 . 1 1 23 23 LYS N N 15 10.83 0.24 . . . . 24 LYS N 17947 1 17 . 1 1 24 24 VAL N N 15 11.42 0.10 . . . . 25 VAL N 17947 1 18 . 1 1 25 25 LEU N N 15 11.47 0.25 . . . . 26 LEU N 17947 1 19 . 1 1 26 26 ALA N N 15 10.93 0.06 . . . . 27 ALA N 17947 1 20 . 1 1 27 27 ASP N N 15 9.41 0.08 . . . . 28 ASP N 17947 1 21 . 1 1 28 28 GLU N N 15 9.79 0.11 . . . . 29 GLU N 17947 1 22 . 1 1 29 29 ARG N N 15 10.83 0.11 . . . . 30 ARG N 17947 1 23 . 1 1 30 30 VAL N N 15 13.32 0.23 . . . . 31 VAL N 17947 1 24 . 1 1 31 31 ASN N N 15 9.63 0.12 . . . . 32 ASN N 17947 1 25 . 1 1 33 33 PHE N N 15 10.95 0.11 . . . . 34 PHE N 17947 1 26 . 1 1 34 34 PHE N N 15 9.66 0.15 . . . . 35 PHE N 17947 1 27 . 1 1 35 35 VAL N N 15 11.22 0.10 . . . . 36 VAL N 17947 1 28 . 1 1 36 36 ASN N N 15 12.71 0.16 . . . . 37 ASN N 17947 1 29 . 1 1 37 37 THR N N 15 17.50 0.28 . . . . 38 THR N 17947 1 30 . 1 1 38 38 ASP N N 15 12.91 0.23 . . . . 39 ASP N 17947 1 31 . 1 1 42 42 GLN N N 15 10.59 0.14 . . . . 43 GLN N 17947 1 32 . 1 1 43 43 LYS N N 15 14.00 0.16 . . . . 44 LYS N 17947 1 33 . 1 1 44 44 GLN N N 15 10.71 0.10 . . . . 45 GLN N 17947 1 34 . 1 1 45 45 HIS N N 15 11.50 0.11 . . . . 46 HIS N 17947 1 35 . 1 1 46 46 GLN N N 15 20.18 1.36 . . . . 47 GLN N 17947 1 36 . 1 1 47 47 LYS N N 15 10.56 0.15 . . . . 48 LYS N 17947 1 37 . 1 1 48 48 ASP N N 15 16.60 0.42 . . . . 49 ASP N 17947 1 38 . 1 1 51 51 THR N N 15 14.76 0.26 . . . . 52 THR N 17947 1 39 . 1 1 52 52 TYR N N 15 13.02 0.33 . . . . 53 TYR N 17947 1 40 . 1 1 53 53 ALA N N 15 22.57 0.76 . . . . 54 ALA N 17947 1 41 . 1 1 54 54 PHE N N 15 10.52 0.14 . . . . 55 PHE N 17947 1 42 . 1 1 55 55 GLY N N 15 12.09 0.17 . . . . 56 GLY N 17947 1 43 . 1 1 56 56 GLY N N 15 31.44 2.74 . . . . 57 GLY N 17947 1 44 . 1 1 57 57 THR N N 15 10.46 0.18 . . . . 58 THR N 17947 1 45 . 1 1 58 58 ASP N N 15 11.31 0.25 . . . . 59 ASP N 17947 1 46 . 1 1 59 59 ARG N N 15 12.36 0.11 . . . . 60 ARG N 17947 1 47 . 1 1 66 66 ARG N N 15 10.87 0.27 . . . . 67 ARG N 17947 1 48 . 1 1 67 67 ALA N N 15 13.46 0.22 . . . . 68 ALA N 17947 1 49 . 1 1 68 68 ALA N N 15 10.82 0.15 . . . . 69 ALA N 17947 1 50 . 1 1 70 70 GLN N N 15 12.57 0.21 . . . . 71 GLN N 17947 1 51 . 1 1 71 71 ASP N N 15 9.91 0.14 . . . . 72 ASP N 17947 1 52 . 1 1 72 72 LEU N N 15 10.16 0.07 . . . . 73 LEU N 17947 1 53 . 1 1 73 73 VAL N N 15 10.24 0.12 . . . . 74 VAL N 17947 1 54 . 1 1 74 74 GLU N N 15 10.14 0.11 . . . . 75 GLU N 17947 1 55 . 1 1 75 75 ASN N N 15 9.53 0.10 . . . . 76 ASN N 17947 1 56 . 1 1 76 76 ALA N N 15 8.93 0.10 . . . . 77 ALA N 17947 1 57 . 1 1 77 77 GLY N N 15 8.33 0.10 . . . . 78 GLY N 17947 1 58 . 1 1 79 79 THR N N 15 9.81 0.19 . . . . 80 THR N 17947 1 59 . 1 1 80 80 ASP N N 15 10.02 0.09 . . . . 81 ASP N 17947 1 60 . 1 1 81 81 VAL N N 15 10.40 0.08 . . . . 82 VAL N 17947 1 61 . 1 1 82 82 HIS N N 15 10.29 0.04 . . . . 83 HIS N 17947 1 62 . 1 1 84 84 ASP N N 15 13.67 0.20 . . . . 85 ASP N 17947 1 63 . 1 1 85 85 ALA N N 15 10.37 0.06 . . . . 86 ALA N 17947 1 64 . 1 1 86 86 ILE N N 15 15.51 0.20 . . . . 87 ILE N 17947 1 65 . 1 1 87 87 ALA N N 15 11.08 0.13 . . . . 88 ALA N 17947 1 66 . 1 1 88 88 GLU N N 15 11.73 0.12 . . . . 89 GLU N 17947 1 67 . 1 1 90 90 LEU N N 15 10.14 0.12 . . . . 91 LEU N 17947 1 68 . 1 1 91 91 VAL N N 15 10.02 0.06 . . . . 92 VAL N 17947 1 69 . 1 1 92 92 LEU N N 15 11.08 0.18 . . . . 93 LEU N 17947 1 70 . 1 1 93 93 THR N N 15 10.37 0.08 . . . . 94 THR N 17947 1 71 . 1 1 94 94 LEU N N 15 11.36 0.10 . . . . 95 LEU N 17947 1 72 . 1 1 95 95 GLN N N 15 10.90 0.03 . . . . 96 GLN N 17947 1 73 . 1 1 96 96 GLU N N 15 10.33 0.05 . . . . 97 GLU N 17947 1 74 . 1 1 97 97 LEU N N 15 10.06 0.06 . . . . 98 LEU N 17947 1 75 . 1 1 98 98 ASN N N 15 10.07 0.02 . . . . 99 ASN N 17947 1 76 . 1 1 99 99 VAL N N 15 12.23 0.07 . . . . 100 VAL N 17947 1 77 . 1 1 101 101 GLN N N 15 9.83 0.09 . . . . 102 GLN N 17947 1 78 . 1 1 102 102 ASP N N 15 10.16 0.08 . . . . 103 ASP N 17947 1 79 . 1 1 103 103 LEU N N 15 10.48 0.09 . . . . 104 LEU N 17947 1 80 . 1 1 105 105 ASP N N 15 10.71 0.07 . . . . 106 ASP N 17947 1 81 . 1 1 107 107 VAL N N 15 11.56 0.11 . . . . 108 VAL N 17947 1 82 . 1 1 108 108 VAL N N 15 12.30 0.10 . . . . 109 VAL N 17947 1 83 . 1 1 109 109 THR N N 15 10.88 0.12 . . . . 110 THR N 17947 1 84 . 1 1 110 110 ILE N N 15 12.96 0.55 . . . . 111 ILE N 17947 1 85 . 1 1 111 111 VAL N N 15 42.40 2.67 . . . . 112 VAL N 17947 1 86 . 1 1 112 112 GLY N N 15 14.36 0.21 . . . . 113 GLY N 17947 1 87 . 1 1 113 113 SER N N 15 9.49 0.07 . . . . 114 SER N 17947 1 88 . 1 1 114 114 VAL N N 15 12.81 0.14 . . . . 115 VAL N 17947 1 89 . 1 1 116 116 HIS N N 15 12.35 0.25 . . . . 117 HIS N 17947 1 90 . 1 1 118 118 ASN N N 15 10.45 0.17 . . . . 119 ASN N 17947 1 91 . 1 1 120 120 VAL N N 15 11.72 0.17 . . . . 121 VAL N 17947 1 92 . 1 1 121 121 LEU N N 15 10.70 0.18 . . . . 122 LEU N 17947 1 93 . 1 1 122 122 ASN N N 15 11.08 0.27 . . . . 123 ASN N 17947 1 stop_ save_