data_18423 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18423 _Entry.Title ; Backbone dynamics of the truncated (2/2) hemoglobin from Synechococcus sp. PCC 7002 (ferric form with heme PTM, cyanide complex) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-24 _Entry.Accession_date 2012-04-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Juliette Lecomte . T.J. . 18423 2 Matthew Pond . P. . 18423 3 Ananya Majumdar . . . 18423 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18423 heteronucl_NOEs 1 18423 heteronucl_T1_relaxation 1 18423 heteronucl_T2_relaxation 1 18423 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 135 18423 '1H chemical shifts' 400 18423 'heteronuclear NOE values' 93 18423 'T1 relaxation values' 103 18423 'T2 relaxation values' 101 18423 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-05-13 2012-04-24 update BMRB 'update entry citation' 18423 1 . . 2012-05-02 2012-04-24 original author 'original release' 18423 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16306 'ferric protein with PTM' 18423 BMRB 16307 'ferric protein without PTM' 18423 BMRB 17947 'ferrous protein with PTM' 18423 BMRB 18422 'holoprotein (ligand with HEB and CO)' 18423 BMRB 18424 'holoprotein (ligand with HEM and CN)' 18423 PDB 2ksc 'ferric protein with PTM' 18423 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18423 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23999883 _Citation.Full_citation . _Citation.Title 'The 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 with covalently attached heme: comparison of X-ray and NMR structures.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 82 _Citation.Journal_issue 3 _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 528 _Citation.Page_last 534 _Citation.Year 2014 _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 Belinda Wenke . B. . 18423 1 2 Juliette Lecomte . T.J. . 18423 1 3 Annie Heroux . . . 18423 1 4 Jamie Schlessman . L. . 18423 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18423 _Assembly.ID 1 _Assembly.Name holoprotein _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 2 $GlbN A . yes native no no . . . 18423 1 2 'prosthetic group' 1 $entity_HEB A . yes native no no . . . 18423 1 3 ligand 3 $entity_CYN A . no native no no . . . 18423 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent SING . 1 . 2 HIS 116 116 NE2 . 2 . 1 HEB 1 1 CAB . protein 117 HIS NE2 . 'prosthetic group' 125 HEB CAB 18423 1 2 'metal coordination' SING . 3 . 3 CYN 1 1 C . 2 . 1 HEB 1 1 FE . ligand 126 CN C . 'prosthetic group' 125 HEB FE 18423 1 3 'metal coordination' SING . 1 . 2 HIS 69 69 NE2 . 2 . 1 HEB 1 1 FE . protein 70 HIS NE2 . 'prosthetic group' 125 HEB FE 18423 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_HEB _Entity.Sf_category entity _Entity.Sf_framecode entity_HEB _Entity.Entry_ID 18423 _Entity.ID 1 _Entity.BMRB_code HEB _Entity.Name entity_HEB _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEB _Entity.Nonpolymer_comp_label $chem_comp_HEB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME B/C' BMRB 18423 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME B/C' BMRB 18423 1 HEB 'Three letter code' 18423 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEB $chem_comp_HEB 18423 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HEB C1A 18423 1 2 1 HEB C1B 18423 1 3 1 HEB C1C 18423 1 4 1 HEB C1D 18423 1 5 1 HEB C2A 18423 1 6 1 HEB C2B 18423 1 7 1 HEB C2C 18423 1 8 1 HEB C2D 18423 1 9 1 HEB C3A 18423 1 10 1 HEB C3B 18423 1 11 1 HEB C3C 18423 1 12 1 HEB C3D 18423 1 13 1 HEB C4A 18423 1 14 1 HEB C4B 18423 1 15 1 HEB C4C 18423 1 16 1 HEB C4D 18423 1 17 1 HEB CAA 18423 1 18 1 HEB CAB 18423 1 19 1 HEB CAC 18423 1 20 1 HEB CAD 18423 1 21 1 HEB CBA 18423 1 22 1 HEB CBB 18423 1 23 1 HEB CBC 18423 1 24 1 HEB CBD 18423 1 25 1 HEB CGA 18423 1 26 1 HEB CGD 18423 1 27 1 HEB CHA 18423 1 28 1 HEB CHB 18423 1 29 1 HEB CHC 18423 1 30 1 HEB CHD 18423 1 31 1 HEB CMA 18423 1 32 1 HEB CMB 18423 1 33 1 HEB CMC 18423 1 34 1 HEB CMD 18423 1 35 1 HEB FE 18423 1 36 1 HEB H2A 18423 1 37 1 HEB H2D 18423 1 38 1 HEB HAA1 18423 1 39 1 HEB HAA2 18423 1 40 1 HEB HAB 18423 1 41 1 HEB HAB2 18423 1 42 1 HEB HAC 18423 1 43 1 HEB HAD1 18423 1 44 1 HEB HAD2 18423 1 45 1 HEB HBA1 18423 1 46 1 HEB HBA2 18423 1 47 1 HEB HBB1 18423 1 48 1 HEB HBB2 18423 1 49 1 HEB HBB3 18423 1 50 1 HEB HBC1 18423 1 51 1 HEB HBC2 18423 1 52 1 HEB HBD1 18423 1 53 1 HEB HBD2 18423 1 54 1 HEB HHA 18423 1 55 1 HEB HHB 18423 1 56 1 HEB HHC 18423 1 57 1 HEB HHD 18423 1 58 1 HEB HMA1 18423 1 59 1 HEB HMA2 18423 1 60 1 HEB HMA3 18423 1 61 1 HEB HMB1 18423 1 62 1 HEB HMB2 18423 1 63 1 HEB HMB3 18423 1 64 1 HEB HMC1 18423 1 65 1 HEB HMC2 18423 1 66 1 HEB HMC3 18423 1 67 1 HEB HMD1 18423 1 68 1 HEB HMD2 18423 1 69 1 HEB HMD3 18423 1 70 1 HEB NA 18423 1 71 1 HEB NB 18423 1 72 1 HEB NC 18423 1 73 1 HEB ND 18423 1 74 1 HEB O1A 18423 1 75 1 HEB O1D 18423 1 76 1 HEB O2A 18423 1 77 1 HEB O2D 18423 1 stop_ save_ save_GlbN _Entity.Sf_category entity _Entity.Sf_framecode GlbN _Entity.Entry_ID 18423 _Entity.ID 2 _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 yes REF YP_001734867 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . . . . . . . . . . 18423 2 2 no BMRB 16306 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 18423 2 3 no BMRB 16307 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 18423 2 4 no BMRB 17947 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 18423 2 5 no BMRB 18422 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 18423 2 6 no BMRB 18424 . GlbN . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 18423 2 7 no PDB 2KSC . "Solution Structure Of Synechococcus Sp. Pcc 7002 Hemoglobin" . . . . . 100.00 123 100.00 100.00 1.06e-82 . . . . 18423 2 8 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 . . . . 18423 2 9 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 . . . . 18423 2 10 no GB AAL79195 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 18423 2 11 no GB ACA99611 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 18423 2 12 no REF WP_012307234 . "cyanoglobin [Synechococcus sp. PCC 7002]" . . . . . 100.00 124 100.00 100.00 7.60e-83 . . . . 18423 2 13 no REF WP_030006991 . "group 1 hemoglobin GlbN [Synechococcus sp. NKBG042902]" . . . . . 100.00 124 99.19 100.00 3.32e-82 . . . . 18423 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 ALA . 18423 2 2 3 SER . 18423 2 3 4 LEU . 18423 2 4 5 TYR . 18423 2 5 6 GLU . 18423 2 6 7 LYS . 18423 2 7 8 LEU . 18423 2 8 9 GLY . 18423 2 9 10 GLY . 18423 2 10 11 ALA . 18423 2 11 12 ALA . 18423 2 12 13 ALA . 18423 2 13 14 VAL . 18423 2 14 15 ASP . 18423 2 15 16 LEU . 18423 2 16 17 ALA . 18423 2 17 18 VAL . 18423 2 18 19 GLU . 18423 2 19 20 LYS . 18423 2 20 21 PHE . 18423 2 21 22 TYR . 18423 2 22 23 GLY . 18423 2 23 24 LYS . 18423 2 24 25 VAL . 18423 2 25 26 LEU . 18423 2 26 27 ALA . 18423 2 27 28 ASP . 18423 2 28 29 GLU . 18423 2 29 30 ARG . 18423 2 30 31 VAL . 18423 2 31 32 ASN . 18423 2 32 33 ARG . 18423 2 33 34 PHE . 18423 2 34 35 PHE . 18423 2 35 36 VAL . 18423 2 36 37 ASN . 18423 2 37 38 THR . 18423 2 38 39 ASP . 18423 2 39 40 MET . 18423 2 40 41 ALA . 18423 2 41 42 LYS . 18423 2 42 43 GLN . 18423 2 43 44 LYS . 18423 2 44 45 GLN . 18423 2 45 46 HIS . 18423 2 46 47 GLN . 18423 2 47 48 LYS . 18423 2 48 49 ASP . 18423 2 49 50 PHE . 18423 2 50 51 MET . 18423 2 51 52 THR . 18423 2 52 53 TYR . 18423 2 53 54 ALA . 18423 2 54 55 PHE . 18423 2 55 56 GLY . 18423 2 56 57 GLY . 18423 2 57 58 THR . 18423 2 58 59 ASP . 18423 2 59 60 ARG . 18423 2 60 61 PHE . 18423 2 61 62 PRO . 18423 2 62 63 GLY . 18423 2 63 64 ARG . 18423 2 64 65 SER . 18423 2 65 66 MET . 18423 2 66 67 ARG . 18423 2 67 68 ALA . 18423 2 68 69 ALA . 18423 2 69 70 HIS . 18423 2 70 71 GLN . 18423 2 71 72 ASP . 18423 2 72 73 LEU . 18423 2 73 74 VAL . 18423 2 74 75 GLU . 18423 2 75 76 ASN . 18423 2 76 77 ALA . 18423 2 77 78 GLY . 18423 2 78 79 LEU . 18423 2 79 80 THR . 18423 2 80 81 ASP . 18423 2 81 82 VAL . 18423 2 82 83 HIS . 18423 2 83 84 PHE . 18423 2 84 85 ASP . 18423 2 85 86 ALA . 18423 2 86 87 ILE . 18423 2 87 88 ALA . 18423 2 88 89 GLU . 18423 2 89 90 ASN . 18423 2 90 91 LEU . 18423 2 91 92 VAL . 18423 2 92 93 LEU . 18423 2 93 94 THR . 18423 2 94 95 LEU . 18423 2 95 96 GLN . 18423 2 96 97 GLU . 18423 2 97 98 LEU . 18423 2 98 99 ASN . 18423 2 99 100 VAL . 18423 2 100 101 SER . 18423 2 101 102 GLN . 18423 2 102 103 ASP . 18423 2 103 104 LEU . 18423 2 104 105 ILE . 18423 2 105 106 ASP . 18423 2 106 107 GLU . 18423 2 107 108 VAL . 18423 2 108 109 VAL . 18423 2 109 110 THR . 18423 2 110 111 ILE . 18423 2 111 112 VAL . 18423 2 112 113 GLY . 18423 2 113 114 SER . 18423 2 114 115 VAL . 18423 2 115 116 GLN . 18423 2 116 117 HIS . 18423 2 117 118 ARG . 18423 2 118 119 ASN . 18423 2 119 120 ASP . 18423 2 120 121 VAL . 18423 2 121 122 LEU . 18423 2 122 123 ASN . 18423 2 123 124 ARG . 18423 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18423 2 . SER 2 2 18423 2 . LEU 3 3 18423 2 . TYR 4 4 18423 2 . GLU 5 5 18423 2 . LYS 6 6 18423 2 . LEU 7 7 18423 2 . GLY 8 8 18423 2 . GLY 9 9 18423 2 . ALA 10 10 18423 2 . ALA 11 11 18423 2 . ALA 12 12 18423 2 . VAL 13 13 18423 2 . ASP 14 14 18423 2 . LEU 15 15 18423 2 . ALA 16 16 18423 2 . VAL 17 17 18423 2 . GLU 18 18 18423 2 . LYS 19 19 18423 2 . PHE 20 20 18423 2 . TYR 21 21 18423 2 . GLY 22 22 18423 2 . LYS 23 23 18423 2 . VAL 24 24 18423 2 . LEU 25 25 18423 2 . ALA 26 26 18423 2 . ASP 27 27 18423 2 . GLU 28 28 18423 2 . ARG 29 29 18423 2 . VAL 30 30 18423 2 . ASN 31 31 18423 2 . ARG 32 32 18423 2 . PHE 33 33 18423 2 . PHE 34 34 18423 2 . VAL 35 35 18423 2 . ASN 36 36 18423 2 . THR 37 37 18423 2 . ASP 38 38 18423 2 . MET 39 39 18423 2 . ALA 40 40 18423 2 . LYS 41 41 18423 2 . GLN 42 42 18423 2 . LYS 43 43 18423 2 . GLN 44 44 18423 2 . HIS 45 45 18423 2 . GLN 46 46 18423 2 . LYS 47 47 18423 2 . ASP 48 48 18423 2 . PHE 49 49 18423 2 . MET 50 50 18423 2 . THR 51 51 18423 2 . TYR 52 52 18423 2 . ALA 53 53 18423 2 . PHE 54 54 18423 2 . GLY 55 55 18423 2 . GLY 56 56 18423 2 . THR 57 57 18423 2 . ASP 58 58 18423 2 . ARG 59 59 18423 2 . PHE 60 60 18423 2 . PRO 61 61 18423 2 . GLY 62 62 18423 2 . ARG 63 63 18423 2 . SER 64 64 18423 2 . MET 65 65 18423 2 . ARG 66 66 18423 2 . ALA 67 67 18423 2 . ALA 68 68 18423 2 . HIS 69 69 18423 2 . GLN 70 70 18423 2 . ASP 71 71 18423 2 . LEU 72 72 18423 2 . VAL 73 73 18423 2 . GLU 74 74 18423 2 . ASN 75 75 18423 2 . ALA 76 76 18423 2 . GLY 77 77 18423 2 . LEU 78 78 18423 2 . THR 79 79 18423 2 . ASP 80 80 18423 2 . VAL 81 81 18423 2 . HIS 82 82 18423 2 . PHE 83 83 18423 2 . ASP 84 84 18423 2 . ALA 85 85 18423 2 . ILE 86 86 18423 2 . ALA 87 87 18423 2 . GLU 88 88 18423 2 . ASN 89 89 18423 2 . LEU 90 90 18423 2 . VAL 91 91 18423 2 . LEU 92 92 18423 2 . THR 93 93 18423 2 . LEU 94 94 18423 2 . GLN 95 95 18423 2 . GLU 96 96 18423 2 . LEU 97 97 18423 2 . ASN 98 98 18423 2 . VAL 99 99 18423 2 . SER 100 100 18423 2 . GLN 101 101 18423 2 . ASP 102 102 18423 2 . LEU 103 103 18423 2 . ILE 104 104 18423 2 . ASP 105 105 18423 2 . GLU 106 106 18423 2 . VAL 107 107 18423 2 . VAL 108 108 18423 2 . THR 109 109 18423 2 . ILE 110 110 18423 2 . VAL 111 111 18423 2 . GLY 112 112 18423 2 . SER 113 113 18423 2 . VAL 114 114 18423 2 . GLN 115 115 18423 2 . HIS 116 116 18423 2 . ARG 117 117 18423 2 . ASN 118 118 18423 2 . ASP 119 119 18423 2 . VAL 120 120 18423 2 . LEU 121 121 18423 2 . ASN 122 122 18423 2 . ARG 123 123 18423 2 stop_ save_ save_entity_CYN _Entity.Sf_category entity _Entity.Sf_framecode entity_CYN _Entity.Entry_ID 18423 _Entity.ID 3 _Entity.BMRB_code CYN _Entity.Name entity_CYN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CYN _Entity.Nonpolymer_comp_label $chem_comp_CYN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 26.017 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYANIDE ION' BMRB 18423 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYANIDE ION' BMRB 18423 3 CYN 'Three letter code' 18423 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYN $chem_comp_CYN 18423 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CYN C 18423 3 2 1 CYN N 18423 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18423 _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 2 $GlbN . 32049 organism . 'cyanobacteria synechococcus' 'Synechococcus sp. PCC 7002' . . Bacteria . cyanobacteria synechococcus 'PCC 7002' . . . . . . . . . . . . . . . glbN . . . . 18423 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 18423 _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 2 $GlbN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET3c . . . . . . 18423 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 18423 _Chem_comp.ID HEB _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME B/C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEB _Chem_comp.PDB_code HEB _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEB _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1QQ3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 18423 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 18423 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 18423 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 18423 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 18423 HEB NEGHHAJBRZGUAY-ICENSXKYDL InChIKey InChI 1.02b 18423 HEB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 0 . . . 0 no no . . . . -6.471 . 7.011 . 2.161 . . . . 1 . 18423 HEB CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . -9.567 . 7.713 . 3.487 . . . . 2 . 18423 HEB CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . -5.834 . 4.834 . 4.767 . . . . 3 . 18423 HEB CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . -3.429 . 6.418 . 0.822 . . . . 4 . 18423 HEB CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . -7.214 . 9.142 . -0.576 . . . . 5 . 18423 HEB NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . -7.504 . 6.410 . 3.848 . . . . 6 . 18423 HEB C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . -8.732 . 6.861 . 4.191 . . . . 7 . 18423 HEB C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . -9.087 . 6.256 . 5.449 . . . . 8 . 18423 HEB C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . -8.074 . 5.380 . 5.782 . . . . 9 . 18423 HEB C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . -7.053 . 5.510 . 4.768 . . . . 10 . 18423 HEB CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . -8.051 . 4.405 . 6.934 . . . . 11 . 18423 HEB CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . -10.322 . 6.609 . 6.244 . . . . 12 . 18423 HEB CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . -11.667 . 6.389 . 5.527 . . . . 13 . 18423 HEB CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . -12.506 . 7.661 . 5.532 . . . . 14 . 18423 HEB O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . -12.517 . 8.341 . 6.581 . . . . 15 . 18423 HEB O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . -13.081 . 7.951 . 4.466 . . . . 16 . 18423 HEB NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . -4.893 . 5.907 . 2.731 . . . . 17 . 18423 HEB C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . -4.846 . 5.067 . 3.807 . . . . 18 . 18423 HEB C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . -3.564 . 4.408 . 3.778 . . . . 19 . 18423 HEB C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . -2.878 . 4.903 . 2.689 . . . . 20 . 18423 HEB C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . -3.759 . 5.804 . 2.010 . . . . 21 . 18423 HEB CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . -3.115 . 3.339 . 4.739 . . . . 22 . 18423 HEB CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . -1.460 . 4.635 . 2.259 . . . . 23 . 18423 HEB CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . -1.261 . 3.283 . 1.606 . . . . 24 . 18423 HEB NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . -5.508 . 7.652 . 0.444 . . . . 25 . 18423 HEB C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . -4.244 . 7.279 . 0.147 . . . . 26 . 18423 HEB C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . -3.816 . 7.940 . -1.047 . . . . 27 . 18423 HEB C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . -4.875 . 8.720 . -1.440 . . . . 28 . 18423 HEB C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . -5.963 . 8.532 . -0.507 . . . . 29 . 18423 HEB CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . -2.465 . 7.744 . -1.682 . . . . 30 . 18423 HEB CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . -4.868 . 9.678 . -2.609 . . . . 31 . 18423 HEB CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . -4.904 . 9.203 . -3.871 . . . . 32 . 18423 HEB ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . -8.114 . 8.165 . 1.538 . . . . 33 . 18423 HEB C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . -8.201 . 8.921 . 0.393 . . . . 34 . 18423 HEB C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . -9.534 . 9.483 . 0.362 . . . . 35 . 18423 HEB C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . -10.179 . 9.090 . 1.512 . . . . 36 . 18423 HEB C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . -9.267 . 8.259 . 2.249 . . . . 37 . 18423 HEB CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . -10.121 . 10.366 . -0.705 . . . . 38 . 18423 HEB CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . -11.573 . 9.487 . 1.948 . . . . 39 . 18423 HEB CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . -12.657 . 8.578 . 1.374 . . . . 40 . 18423 HEB CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . -14.054 . 9.166 . 1.513 . . . . 41 . 18423 HEB O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . -14.143 . 10.365 . 1.858 . . . . 42 . 18423 HEB O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -15.007 . 8.429 . 1.185 . . . . 43 . 18423 HEB HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . -10.527 . 7.936 . 3.906 . . . . 44 . 18423 HEB HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . -5.630 . 4.139 . 5.562 . . . . 45 . 18423 HEB HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . -2.486 . 6.213 . 0.361 . . . . 46 . 18423 HEB HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . -7.419 . 9.802 . -1.404 . . . . 47 . 18423 HEB HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . -9.047 . 4.276 . 7.355 . . . . 48 . 18423 HEB HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . -7.711 . 3.433 . 6.574 . . . . 49 . 18423 HEB HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . -7.370 . 4.763 . 7.705 . . . . 50 . 18423 HEB HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . -10.346 . 6.100 . 7.206 . . . . 51 . 18423 HEB HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . -10.223 . 7.676 . 6.436 . . . . 52 . 18423 HEB HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . -12.244 . 5.635 . 6.038 . . . . 53 . 18423 HEB HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . -11.528 . 6.031 . 4.504 . . . . 54 . 18423 HEB H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -13.604 . 8.744 . 4.469 . . . . 55 . 18423 HEB HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . -2.230 . 2.838 . 4.362 . . . . 56 . 18423 HEB HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . -2.893 . 3.786 . 5.708 . . . . 57 . 18423 HEB HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . -3.908 . 2.604 . 4.853 . . . . 58 . 18423 HEB HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . -1.112 . 5.353 . 1.531 . . . . 59 . 18423 HEB HAB2 HAB2 HAB2 2HAB . H . . N 0 . . . 0 no no . . . . -0.759 . 4.762 . 3.117 . . . . 60 . 18423 HEB HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . -0.205 . 3.148 . 1.373 . . . . 61 . 18423 HEB HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . -1.616 . 2.477 . 2.242 . . . . 62 . 18423 HEB HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . -1.839 . 3.322 . 0.683 . . . . 63 . 18423 HEB HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . -2.250 . 6.671 . -1.771 . . . . 64 . 18423 HEB HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . -2.435 . 8.217 . -2.654 . . . . 65 . 18423 HEB HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . -1.705 . 8.188 . -1.040 . . . . 66 . 18423 HEB HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -5.156 . 10.703 . -2.436 . . . . 67 . 18423 HEB HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . -4.489 . 8.237 . -4.112 . . . . 68 . 18423 HEB HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . -5.291 . 9.820 . -4.664 . . . . 69 . 18423 HEB HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . -9.963 . 11.405 . -0.428 . . . . 70 . 18423 HEB HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . -9.668 . 10.168 . -1.675 . . . . 71 . 18423 HEB HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . -11.191 . 10.183 . -0.766 . . . . 72 . 18423 HEB HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . -11.685 . 9.456 . 3.037 . . . . 73 . 18423 HEB HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . -11.744 . 10.512 . 1.619 . . . . 74 . 18423 HEB HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . -12.487 . 8.446 . 0.316 . . . . 75 . 18423 HEB HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . -12.610 . 7.614 . 1.886 . . . . 76 . 18423 HEB H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -15.878 . 8.796 . 1.271 . . . . 77 . 18423 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 . 18423 HEB 2 . SING FE NB no N 2 . 18423 HEB 3 . SING FE NC no N 3 . 18423 HEB 4 . SING FE ND no N 4 . 18423 HEB 5 . DOUB CHA C1A yes N 5 . 18423 HEB 6 . SING CHA C4D yes N 6 . 18423 HEB 7 . SING CHA HHA no N 7 . 18423 HEB 8 . DOUB CHB C4A yes N 8 . 18423 HEB 9 . SING CHB C1B yes N 9 . 18423 HEB 10 . SING CHB HHB no N 10 . 18423 HEB 11 . DOUB CHC C4B yes N 11 . 18423 HEB 12 . SING CHC C1C yes N 12 . 18423 HEB 13 . SING CHC HHC no N 13 . 18423 HEB 14 . SING CHD C4C yes N 14 . 18423 HEB 15 . DOUB CHD C1D yes N 15 . 18423 HEB 16 . SING CHD HHD no N 16 . 18423 HEB 17 . SING NA C1A yes N 17 . 18423 HEB 18 . SING NA C4A yes N 18 . 18423 HEB 19 . SING C1A C2A yes N 19 . 18423 HEB 20 . DOUB C2A C3A yes N 20 . 18423 HEB 21 . SING C2A CAA no N 21 . 18423 HEB 22 . SING C3A C4A yes N 22 . 18423 HEB 23 . SING C3A CMA no N 23 . 18423 HEB 24 . SING CMA HMA1 no N 24 . 18423 HEB 25 . SING CMA HMA2 no N 25 . 18423 HEB 26 . SING CMA HMA3 no N 26 . 18423 HEB 27 . SING CAA CBA no N 27 . 18423 HEB 28 . SING CAA HAA1 no N 28 . 18423 HEB 29 . SING CAA HAA2 no N 29 . 18423 HEB 30 . SING CBA CGA no N 30 . 18423 HEB 31 . SING CBA HBA1 no N 31 . 18423 HEB 32 . SING CBA HBA2 no N 32 . 18423 HEB 33 . DOUB CGA O1A no N 33 . 18423 HEB 34 . SING CGA O2A no N 34 . 18423 HEB 35 . SING O2A H2A no N 35 . 18423 HEB 36 . DOUB NB C1B yes N 36 . 18423 HEB 37 . SING NB C4B yes N 37 . 18423 HEB 38 . SING C1B C2B no N 38 . 18423 HEB 39 . DOUB C2B C3B no N 39 . 18423 HEB 40 . SING C2B CMB no N 40 . 18423 HEB 41 . SING C3B C4B no N 41 . 18423 HEB 42 . SING C3B CAB no N 42 . 18423 HEB 43 . SING CMB HMB1 no N 43 . 18423 HEB 44 . SING CMB HMB2 no N 44 . 18423 HEB 45 . SING CMB HMB3 no N 45 . 18423 HEB 46 . SING CAB CBB no N 46 . 18423 HEB 47 . SING CAB HAB no N 47 . 18423 HEB 48 . SING CAB HAB2 no N 48 . 18423 HEB 49 . SING CBB HBB1 no N 49 . 18423 HEB 50 . SING CBB HBB2 no N 50 . 18423 HEB 51 . SING CBB HBB3 no N 51 . 18423 HEB 52 . SING NC C1C yes N 52 . 18423 HEB 53 . SING NC C4C yes N 53 . 18423 HEB 54 . DOUB C1C C2C yes N 54 . 18423 HEB 55 . SING C2C C3C yes N 55 . 18423 HEB 56 . SING C2C CMC no N 56 . 18423 HEB 57 . DOUB C3C C4C yes N 57 . 18423 HEB 58 . SING C3C CAC no N 58 . 18423 HEB 59 . SING CMC HMC1 no N 59 . 18423 HEB 60 . SING CMC HMC2 no N 60 . 18423 HEB 61 . SING CMC HMC3 no N 61 . 18423 HEB 62 . DOUB CAC CBC no N 62 . 18423 HEB 63 . SING CAC HAC no N 63 . 18423 HEB 64 . SING CBC HBC1 no N 64 . 18423 HEB 65 . SING CBC HBC2 no N 65 . 18423 HEB 66 . SING ND C1D yes N 66 . 18423 HEB 67 . DOUB ND C4D yes N 67 . 18423 HEB 68 . SING C1D C2D no N 68 . 18423 HEB 69 . DOUB C2D C3D no N 69 . 18423 HEB 70 . SING C2D CMD no N 70 . 18423 HEB 71 . SING C3D C4D no N 71 . 18423 HEB 72 . SING C3D CAD no N 72 . 18423 HEB 73 . SING CMD HMD1 no N 73 . 18423 HEB 74 . SING CMD HMD2 no N 74 . 18423 HEB 75 . SING CMD HMD3 no N 75 . 18423 HEB 76 . SING CAD CBD no N 76 . 18423 HEB 77 . SING CAD HAD1 no N 77 . 18423 HEB 78 . SING CAD HAD2 no N 78 . 18423 HEB 79 . SING CBD CGD no N 79 . 18423 HEB 80 . SING CBD HBD1 no N 80 . 18423 HEB 81 . SING CBD HBD2 no N 81 . 18423 HEB 82 . DOUB CGD O1D no N 82 . 18423 HEB 83 . SING CGD O2D no N 83 . 18423 HEB 84 . SING O2D H2D no N 84 . 18423 HEB stop_ save_ save_chem_comp_CYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CYN _Chem_comp.Entry_ID 18423 _Chem_comp.ID CYN _Chem_comp.Provenance PDB _Chem_comp.Name 'CYANIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CYN _Chem_comp.PDB_code CYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CYN _Chem_comp.Number_atoms_all 2 _Chem_comp.Number_atoms_nh 2 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/CN/c1-2/q-1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C N' _Chem_comp.Formula_weight 26.017 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B0B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [C-]#N SMILES ACDLabs 10.04 18423 CYN [C-]#N SMILES CACTVS 3.341 18423 CYN [C-]#N SMILES 'OpenEye OEToolkits' 1.5.0 18423 CYN [C-]#N SMILES_CANONICAL CACTVS 3.341 18423 CYN [C-]#N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18423 CYN InChI=1S/CN/c1-2/q-1 InChI InChI 1.03 18423 CYN XFXPMWWXUTWYJX-UHFFFAOYSA-N InChIKey InChI 1.03 18423 CYN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID cyanide 'SYSTEMATIC NAME' ACDLabs 10.04 18423 CYN cyanide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18423 CYN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N -1 . . . 1 no no . . . . 6.708 . -5.042 . 17.519 . 0.000 0.000 -0.611 1 . 18423 CYN N N N N . N . . N 0 . . . 1 no no . . . . 6.693 . -5.522 . 16.471 . 0.000 0.000 0.524 2 . 18423 CYN 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 . TRIP C N no N 1 . 18423 CYN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18423 _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] . . 2 $GlbN . . 1.3 . . mM . . . . 18423 1 2 HEB 'natural abundance' . . 1 $entity_HEB . . 1.3 . . mM . . . . 18423 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18423 1 4 'potassium cyanide' 'natural abundance' . . 3 $entity_CYN . . 65 . . mM . . . . 18423 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18423 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GlbN 'natural abundance' . . 2 $GlbN . . 1 . . mM . . . . 18423 2 2 HEB 'natural abundance' . . 1 $entity_HEB . . 1 . . mM . . . . 18423 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18423 2 4 'potassium cyanide' 'natural abundance' . . 3 $entity_CYN . . 10 . . mM . . . . 18423 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18423 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GlbN 'natural abundance' . . 2 $GlbN . . 1.3 . . mM . . . . 18423 3 2 HEB 'natural abundance' . . 1 $entity_HEB . . 1.3 . . mM . . . . 18423 3 3 'potassium cyanide' 'natural abundance' . . 3 $entity_CYN . . 13 . . mM . . . . 18423 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 18423 _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' 0.2 . M 18423 1 pH 7.2 . pH 18423 1 pressure 1 . atm 18423 1 temperature 298 . K 18423 1 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 18423 _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' 0.1 . M 18423 2 pH* 7.3 . pH 18423 2 pressure 1 . atm 18423 2 temperature 298 . K 18423 2 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 18423 _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' 0.15 . M 18423 3 pH 7.1 . pH 18423 3 pressure 1 . atm 18423 3 temperature 298 . K 18423 3 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18423 _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' . . 18423 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18423 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18423 _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 . . 18423 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18423 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 18423 _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 18423 _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 18423 _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 . . . 18423 1 2 spectrometer_2 Bruker DRX . 600 . . . 18423 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 18423 _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 . . . . . . . . . . . . . . . . 18423 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18423 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18423 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18423 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18423 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18423 1 7 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18423 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18423 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18423 1 10 '2D 1H-15N NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18423 1 11 '2D 15N R1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18423 1 12 '2D 15N R2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18423 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 18423 _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 1.000000000 . . . . . . . . . 18423 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18423 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 18423 _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' . . . 18423 1 2 '3D 1H-15N NOESY' . . . 18423 1 3 '3D 1H-15N TOCSY' . . . 18423 1 4 '2D DQF-COSY' . . . 18423 1 5 '2D 1H-1H NOESY' . . . 18423 1 6 '2D 1H-1H TOCSY' . . . 18423 1 7 '2D DQF-COSY' . . . 18423 1 8 '2D 1H-1H NOESY' . . . 18423 1 9 '2D 1H-1H TOCSY' . . . 18423 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 2 2 2 SER H H 1 8.88 0.01 . 1 . . . . 3 SER H . 18423 1 2 . 1 2 2 2 SER HA H 1 4.51 0.02 . 1 . . . . 3 SER HA . 18423 1 3 . 1 2 2 2 SER N N 15 117.6 0.1 . 1 . . . . 3 SER N . 18423 1 4 . 1 2 3 3 LEU H H 1 9.24 0.01 . 1 . . . . 4 LEU H . 18423 1 5 . 1 2 3 3 LEU HA H 1 3.96 0.02 . 1 . . . . 4 LEU HA . 18423 1 6 . 1 2 3 3 LEU N N 15 124.7 0.1 . 1 . . . . 4 LEU N . 18423 1 7 . 1 2 4 4 TYR H H 1 8.39 0.01 . 1 . . . . 5 TYR H . 18423 1 8 . 1 2 4 4 TYR HA H 1 3.95 0.02 . 1 . . . . 5 TYR HA . 18423 1 9 . 1 2 4 4 TYR N N 15 116.5 0.1 . 1 . . . . 5 TYR N . 18423 1 10 . 1 2 5 5 GLU H H 1 7.99 0.01 . 1 . . . . 6 GLU H . 18423 1 11 . 1 2 5 5 GLU HA H 1 3.74 0.02 . 1 . . . . 6 GLU HA . 18423 1 12 . 1 2 5 5 GLU N N 15 118.9 0.1 . 1 . . . . 6 GLU N . 18423 1 13 . 1 2 6 6 LYS H H 1 8.63 0.01 . 1 . . . . 7 LYS H . 18423 1 14 . 1 2 6 6 LYS HA H 1 3.93 0.02 . 1 . . . . 7 LYS HA . 18423 1 15 . 1 2 6 6 LYS N N 15 122.0 0.1 . 1 . . . . 7 LYS N . 18423 1 16 . 1 2 7 7 LEU H H 1 8.27 0.01 . 1 . . . . 8 LEU H . 18423 1 17 . 1 2 7 7 LEU HA H 1 3.93 0.02 . 1 . . . . 8 LEU HA . 18423 1 18 . 1 2 7 7 LEU N N 15 116.8 0.1 . 1 . . . . 8 LEU N . 18423 1 19 . 1 2 8 8 GLY H H 1 7.33 0.01 . 1 . . . . 9 GLY H . 18423 1 20 . 1 2 8 8 GLY HA2 H 1 3.58 0.02 . 2 . . . . 9 GLY HA2 . 18423 1 21 . 1 2 8 8 GLY HA3 H 1 4.47 0.02 . 2 . . . . 9 GLY HA3 . 18423 1 22 . 1 2 8 8 GLY N N 15 101.0 0.1 . 1 . . . . 9 GLY N . 18423 1 23 . 1 2 9 9 GLY H H 1 8.21 0.01 . 1 . . . . 10 GLY H . 18423 1 24 . 1 2 9 9 GLY HA2 H 1 1.91 0.02 . 2 . . . . 10 GLY HA2 . 18423 1 25 . 1 2 9 9 GLY HA3 H 1 3.60 0.02 . 2 . . . . 10 GLY HA3 . 18423 1 26 . 1 2 9 9 GLY N N 15 110.4 0.1 . 1 . . . . 10 GLY N . 18423 1 27 . 1 2 10 10 ALA H H 1 8.56 0.01 . 1 . . . . 11 ALA H . 18423 1 28 . 1 2 10 10 ALA HA H 1 3.99 0.02 . 1 . . . . 11 ALA HA . 18423 1 29 . 1 2 10 10 ALA HB1 H 1 1.57 0.02 . 1 . . . . 11 ALA HB . 18423 1 30 . 1 2 10 10 ALA HB2 H 1 1.57 0.02 . 1 . . . . 11 ALA HB . 18423 1 31 . 1 2 10 10 ALA HB3 H 1 1.57 0.02 . 1 . . . . 11 ALA HB . 18423 1 32 . 1 2 10 10 ALA N N 15 125.7 0.1 . 1 . . . . 11 ALA N . 18423 1 33 . 1 2 11 11 ALA H H 1 8.86 0.01 . 1 . . . . 12 ALA H . 18423 1 34 . 1 2 11 11 ALA HA H 1 4.21 0.02 . 1 . . . . 12 ALA HA . 18423 1 35 . 1 2 11 11 ALA HB1 H 1 1.49 0.02 . 1 . . . . 12 ALA HB . 18423 1 36 . 1 2 11 11 ALA HB2 H 1 1.49 0.02 . 1 . . . . 12 ALA HB . 18423 1 37 . 1 2 11 11 ALA HB3 H 1 1.49 0.02 . 1 . . . . 12 ALA HB . 18423 1 38 . 1 2 11 11 ALA N N 15 118.5 0.1 . 1 . . . . 12 ALA N . 18423 1 39 . 1 2 12 12 ALA H H 1 6.81 0.01 . 1 . . . . 13 ALA H . 18423 1 40 . 1 2 12 12 ALA HA H 1 4.23 0.02 . 1 . . . . 13 ALA HA . 18423 1 41 . 1 2 12 12 ALA HB1 H 1 1.32 0.02 . 1 . . . . 13 ALA HB . 18423 1 42 . 1 2 12 12 ALA HB2 H 1 1.32 0.02 . 1 . . . . 13 ALA HB . 18423 1 43 . 1 2 12 12 ALA HB3 H 1 1.32 0.02 . 1 . . . . 13 ALA HB . 18423 1 44 . 1 2 12 12 ALA N N 15 120.3 0.1 . 1 . . . . 13 ALA N . 18423 1 45 . 1 2 13 13 VAL H H 1 8.01 0.01 . 1 . . . . 14 VAL H . 18423 1 46 . 1 2 13 13 VAL HA H 1 3.56 0.02 . 1 . . . . 14 VAL HA . 18423 1 47 . 1 2 13 13 VAL HB H 1 2.20 0.02 . 1 . . . . 14 VAL HB . 18423 1 48 . 1 2 13 13 VAL HG11 H 1 1.17 0.01 . 1 . . . . 14 VAL HG1 . 18423 1 49 . 1 2 13 13 VAL HG12 H 1 1.17 0.01 . 1 . . . . 14 VAL HG1 . 18423 1 50 . 1 2 13 13 VAL HG13 H 1 1.17 0.01 . 1 . . . . 14 VAL HG1 . 18423 1 51 . 1 2 13 13 VAL HG21 H 1 1.13 0.01 . 1 . . . . 14 VAL HG2 . 18423 1 52 . 1 2 13 13 VAL HG22 H 1 1.13 0.01 . 1 . . . . 14 VAL HG2 . 18423 1 53 . 1 2 13 13 VAL HG23 H 1 1.13 0.01 . 1 . . . . 14 VAL HG2 . 18423 1 54 . 1 2 13 13 VAL N N 15 118.5 0.1 . 1 . . . . 14 VAL N . 18423 1 55 . 1 2 14 14 ASP H H 1 8.36 0.01 . 1 . . . . 15 ASP H . 18423 1 56 . 1 2 14 14 ASP HA H 1 4.18 0.02 . 1 . . . . 15 ASP HA . 18423 1 57 . 1 2 14 14 ASP N N 15 119.2 0.1 . 1 . . . . 15 ASP N . 18423 1 58 . 1 2 15 15 LEU H H 1 7.41 0.01 . 1 . . . . 16 LEU H . 18423 1 59 . 1 2 15 15 LEU HA H 1 4.19 0.02 . 1 . . . . 16 LEU HA . 18423 1 60 . 1 2 15 15 LEU N N 15 117.6 0.1 . 1 . . . . 16 LEU N . 18423 1 61 . 1 2 16 16 ALA H H 1 8.63 0.01 . 1 . . . . 17 ALA H . 18423 1 62 . 1 2 16 16 ALA HA H 1 3.94 0.02 . 1 . . . . 17 ALA HA . 18423 1 63 . 1 2 16 16 ALA HB1 H 1 1.41 0.02 . 1 . . . . 17 ALA HB . 18423 1 64 . 1 2 16 16 ALA HB2 H 1 1.41 0.02 . 1 . . . . 17 ALA HB . 18423 1 65 . 1 2 16 16 ALA HB3 H 1 1.41 0.02 . 1 . . . . 17 ALA HB . 18423 1 66 . 1 2 16 16 ALA N N 15 119.5 0.1 . 1 . . . . 17 ALA N . 18423 1 67 . 1 2 17 17 VAL H H 1 8.73 0.01 . 1 . . . . 18 VAL H . 18423 1 68 . 1 2 17 17 VAL HA H 1 3.87 0.02 . 1 . . . . 18 VAL HA . 18423 1 69 . 1 2 17 17 VAL HB H 1 2.38 0.02 . 1 . . . . 18 VAL HB . 18423 1 70 . 1 2 17 17 VAL HG11 H 1 1.65 0.01 . 1 . . . . 18 VAL HG1 . 18423 1 71 . 1 2 17 17 VAL HG12 H 1 1.65 0.01 . 1 . . . . 18 VAL HG1 . 18423 1 72 . 1 2 17 17 VAL HG13 H 1 1.65 0.01 . 1 . . . . 18 VAL HG1 . 18423 1 73 . 1 2 17 17 VAL HG21 H 1 1.29 0.01 . 1 . . . . 18 VAL HG2 . 18423 1 74 . 1 2 17 17 VAL HG22 H 1 1.29 0.01 . 1 . . . . 18 VAL HG2 . 18423 1 75 . 1 2 17 17 VAL HG23 H 1 1.29 0.01 . 1 . . . . 18 VAL HG2 . 18423 1 76 . 1 2 17 17 VAL N N 15 117.0 0.1 . 1 . . . . 18 VAL N . 18423 1 77 . 1 2 18 18 GLU H H 1 8.18 0.01 . 1 . . . . 19 GLU H . 18423 1 78 . 1 2 18 18 GLU HA H 1 4.13 0.02 . 1 . . . . 19 GLU HA . 18423 1 79 . 1 2 18 18 GLU N N 15 119.2 0.1 . 1 . . . . 19 GLU N . 18423 1 80 . 1 2 19 19 LYS H H 1 8.51 0.01 . 1 . . . . 20 LYS H . 18423 1 81 . 1 2 19 19 LYS HA H 1 4.21 0.02 . 1 . . . . 20 LYS HA . 18423 1 82 . 1 2 19 19 LYS N N 15 120.1 0.1 . 1 . . . . 20 LYS N . 18423 1 83 . 1 2 20 20 PHE H H 1 9.25 0.01 . 1 . . . . 21 PHE H . 18423 1 84 . 1 2 20 20 PHE HA H 1 4.72 0.02 . 1 . . . . 21 PHE HA . 18423 1 85 . 1 2 20 20 PHE HZ H 1 7.51 0.01 . 1 . . . . 21 PHE HZ . 18423 1 86 . 1 2 20 20 PHE N N 15 123.2 0.1 . 1 . . . . 21 PHE N . 18423 1 87 . 1 2 21 21 TYR H H 1 8.54 0.01 . 1 . . . . 22 TYR H . 18423 1 88 . 1 2 21 21 TYR HA H 1 4.03 0.02 . 1 . . . . 22 TYR HA . 18423 1 89 . 1 2 21 21 TYR N N 15 116.2 0.1 . 1 . . . . 22 TYR N . 18423 1 90 . 1 2 22 22 GLY H H 1 7.81 0.01 . 1 . . . . 23 GLY H . 18423 1 91 . 1 2 22 22 GLY HA2 H 1 3.91 0.02 . 2 . . . . 23 GLY HA2 . 18423 1 92 . 1 2 22 22 GLY HA3 H 1 3.98 0.02 . 2 . . . . 23 GLY HA3 . 18423 1 93 . 1 2 22 22 GLY N N 15 107.8 0.1 . 1 . . . . 23 GLY N . 18423 1 94 . 1 2 23 23 LYS H H 1 7.51 0.01 . 1 . . . . 24 LYS H . 18423 1 95 . 1 2 23 23 LYS HA H 1 4.07 0.02 . 1 . . . . 24 LYS HA . 18423 1 96 . 1 2 23 23 LYS N N 15 121.2 0.1 . 1 . . . . 24 LYS N . 18423 1 97 . 1 2 24 24 VAL H H 1 8.39 0.01 . 1 . . . . 25 VAL H . 18423 1 98 . 1 2 24 24 VAL HA H 1 3.14 0.02 . 1 . . . . 25 VAL HA . 18423 1 99 . 1 2 24 24 VAL HG11 H 1 0.27 0.01 . 1 . . . . 25 VAL HG1 . 18423 1 100 . 1 2 24 24 VAL HG12 H 1 0.27 0.01 . 1 . . . . 25 VAL HG1 . 18423 1 101 . 1 2 24 24 VAL HG13 H 1 0.27 0.01 . 1 . . . . 25 VAL HG1 . 18423 1 102 . 1 2 24 24 VAL HG21 H 1 0.14 0.01 . 1 . . . . 25 VAL HG2 . 18423 1 103 . 1 2 24 24 VAL HG22 H 1 0.14 0.01 . 1 . . . . 25 VAL HG2 . 18423 1 104 . 1 2 24 24 VAL HG23 H 1 0.14 0.01 . 1 . . . . 25 VAL HG2 . 18423 1 105 . 1 2 24 24 VAL N N 15 120.6 0.1 . 1 . . . . 25 VAL N . 18423 1 106 . 1 2 25 25 LEU H H 1 8.17 0.01 . 1 . . . . 26 LEU H . 18423 1 107 . 1 2 25 25 LEU HA H 1 3.94 0.02 . 1 . . . . 26 LEU HA . 18423 1 108 . 1 2 25 25 LEU N N 15 114.7 0.1 . 1 . . . . 26 LEU N . 18423 1 109 . 1 2 26 26 ALA H H 1 7.07 0.01 . 1 . . . . 27 ALA H . 18423 1 110 . 1 2 26 26 ALA HA H 1 4.56 0.02 . 1 . . . . 27 ALA HA . 18423 1 111 . 1 2 26 26 ALA HB1 H 1 1.47 0.02 . 1 . . . . 27 ALA HB . 18423 1 112 . 1 2 26 26 ALA HB2 H 1 1.47 0.02 . 1 . . . . 27 ALA HB . 18423 1 113 . 1 2 26 26 ALA HB3 H 1 1.47 0.02 . 1 . . . . 27 ALA HB . 18423 1 114 . 1 2 26 26 ALA N N 15 120.8 0.1 . 1 . . . . 27 ALA N . 18423 1 115 . 1 2 27 27 ASP H H 1 7.43 0.01 . 1 . . . . 28 ASP H . 18423 1 116 . 1 2 27 27 ASP HA H 1 4.67 0.02 . 1 . . . . 28 ASP HA . 18423 1 117 . 1 2 27 27 ASP N N 15 121.0 0.1 . 1 . . . . 28 ASP N . 18423 1 118 . 1 2 28 28 GLU H H 1 9.13 0.01 . 1 . . . . 29 GLU H . 18423 1 119 . 1 2 28 28 GLU HA H 1 4.21 0.02 . 1 . . . . 29 GLU HA . 18423 1 120 . 1 2 28 28 GLU N N 15 127.8 0.1 . 1 . . . . 29 GLU N . 18423 1 121 . 1 2 29 29 ARG H H 1 8.83 0.01 . 1 . . . . 30 ARG H . 18423 1 122 . 1 2 29 29 ARG HA H 1 4.26 0.02 . 1 . . . . 30 ARG HA . 18423 1 123 . 1 2 29 29 ARG N N 15 117.7 0.1 . 1 . . . . 30 ARG N . 18423 1 124 . 1 2 30 30 VAL H H 1 7.32 0.01 . 1 . . . . 31 VAL H . 18423 1 125 . 1 2 30 30 VAL HA H 1 5.06 0.02 . 1 . . . . 31 VAL HA . 18423 1 126 . 1 2 30 30 VAL N N 15 102.2 0.1 . 1 . . . . 31 VAL N . 18423 1 127 . 1 2 31 31 ASN H H 1 8.94 0.01 . 1 . . . . 32 ASN H . 18423 1 128 . 1 2 31 31 ASN HA H 1 4.13 0.02 . 1 . . . . 32 ASN HA . 18423 1 129 . 1 2 31 31 ASN HD21 H 1 6.73 0.01 . 2 . . . . 32 ASN HD21 . 18423 1 130 . 1 2 31 31 ASN HD22 H 1 6.80 0.01 . 2 . . . . 32 ASN HD22 . 18423 1 131 . 1 2 31 31 ASN N N 15 123.0 0.1 . 1 . . . . 32 ASN N . 18423 1 132 . 1 2 31 31 ASN ND2 N 15 106.1 0.1 . 1 . . . . 32 ASN ND2 . 18423 1 133 . 1 2 32 32 ARG H H 1 8.46 0.01 . 1 . . . . 33 ARG H . 18423 1 134 . 1 2 32 32 ARG HA H 1 4.13 0.02 . 1 . . . . 33 ARG HA . 18423 1 135 . 1 2 32 32 ARG N N 15 121.2 0.1 . 1 . . . . 33 ARG N . 18423 1 136 . 1 2 33 33 PHE H H 1 7.55 0.01 . 1 . . . . 34 PHE H . 18423 1 137 . 1 2 33 33 PHE HA H 1 4.08 0.02 . 1 . . . . 34 PHE HA . 18423 1 138 . 1 2 33 33 PHE N N 15 116.5 0.1 . 1 . . . . 34 PHE N . 18423 1 139 . 1 2 34 34 PHE H H 1 7.43 0.01 . 1 . . . . 35 PHE H . 18423 1 140 . 1 2 34 34 PHE HA H 1 4.65 0.02 . 1 . . . . 35 PHE HA . 18423 1 141 . 1 2 34 34 PHE N N 15 113.8 0.1 . 1 . . . . 35 PHE N . 18423 1 142 . 1 2 35 35 VAL H H 1 6.95 0.01 . 1 . . . . 36 VAL H . 18423 1 143 . 1 2 35 35 VAL HA H 1 3.91 0.02 . 1 . . . . 36 VAL HA . 18423 1 144 . 1 2 35 35 VAL N N 15 118.5 0.1 . 1 . . . . 36 VAL N . 18423 1 145 . 1 2 36 36 ASN H H 1 8.47 0.01 . 1 . . . . 37 ASN H . 18423 1 146 . 1 2 36 36 ASN HA H 1 5.08 0.02 . 1 . . . . 37 ASN HA . 18423 1 147 . 1 2 36 36 ASN HD21 H 1 6.88 0.01 . 2 . . . . 37 ASN HD21 . 18423 1 148 . 1 2 36 36 ASN HD22 H 1 7.68 0.01 . 2 . . . . 37 ASN HD22 . 18423 1 149 . 1 2 36 36 ASN N N 15 117.4 0.1 . 1 . . . . 37 ASN N . 18423 1 150 . 1 2 36 36 ASN ND2 N 15 114.0 0.1 . 1 . . . . 37 ASN ND2 . 18423 1 151 . 1 2 37 37 THR H H 1 7.49 0.01 . 1 . . . . 38 THR H . 18423 1 152 . 1 2 37 37 THR HA H 1 4.13 0.02 . 1 . . . . 38 THR HA . 18423 1 153 . 1 2 37 37 THR HB H 1 4.00 0.02 . 1 . . . . 38 THR HB . 18423 1 154 . 1 2 37 37 THR N N 15 119.8 0.1 . 1 . . . . 38 THR N . 18423 1 155 . 1 2 38 38 ASP H H 1 8.61 0.01 . 1 . . . . 39 ASP H . 18423 1 156 . 1 2 38 38 ASP HA H 1 4.54 0.02 . 1 . . . . 39 ASP HA . 18423 1 157 . 1 2 38 38 ASP N N 15 125.7 0.1 . 1 . . . . 39 ASP N . 18423 1 158 . 1 2 39 39 MET H H 1 8.73 0.01 . 1 . . . . 40 MET H . 18423 1 159 . 1 2 39 39 MET HA H 1 4.42 0.02 . 1 . . . . 40 MET HA . 18423 1 160 . 1 2 39 39 MET N N 15 127.5 0.1 . 1 . . . . 40 MET N . 18423 1 161 . 1 2 40 40 ALA H H 1 8.14 0.01 . 1 . . . . 41 ALA H . 18423 1 162 . 1 2 40 40 ALA HA H 1 4.09 0.02 . 1 . . . . 41 ALA HA . 18423 1 163 . 1 2 40 40 ALA HB1 H 1 1.46 0.02 . 1 . . . . 41 ALA HB . 18423 1 164 . 1 2 40 40 ALA HB2 H 1 1.46 0.02 . 1 . . . . 41 ALA HB . 18423 1 165 . 1 2 40 40 ALA HB3 H 1 1.46 0.02 . 1 . . . . 41 ALA HB . 18423 1 166 . 1 2 40 40 ALA N N 15 123.9 0.1 . 1 . . . . 41 ALA N . 18423 1 167 . 1 2 41 41 LYS H H 1 7.31 0.01 . 1 . . . . 42 LYS H . 18423 1 168 . 1 2 41 41 LYS HA H 1 3.77 0.02 . 1 . . . . 42 LYS HA . 18423 1 169 . 1 2 41 41 LYS N N 15 120.0 0.1 . 1 . . . . 42 LYS N . 18423 1 170 . 1 2 42 42 GLN H H 1 8.36 0.01 . 1 . . . . 43 GLN H . 18423 1 171 . 1 2 42 42 GLN HA H 1 3.54 0.02 . 1 . . . . 43 GLN HA . 18423 1 172 . 1 2 42 42 GLN HE21 H 1 -1.96 0.02 . 2 . . . . 43 GLN HE21 . 18423 1 173 . 1 2 42 42 GLN HE22 H 1 5.47 0.02 . 2 . . . . 43 GLN HE22 . 18423 1 174 . 1 2 42 42 GLN N N 15 119.5 0.1 . 1 . . . . 43 GLN N . 18423 1 175 . 1 2 42 42 GLN NE2 N 15 102.2 0.1 . 1 . . . . 43 GLN NE2 . 18423 1 176 . 1 2 43 43 LYS H H 1 8.38 0.01 . 1 . . . . 44 LYS H . 18423 1 177 . 1 2 43 43 LYS HA H 1 3.98 0.02 . 1 . . . . 44 LYS HA . 18423 1 178 . 1 2 43 43 LYS N N 15 117.2 0.1 . 1 . . . . 44 LYS N . 18423 1 179 . 1 2 44 44 GLN H H 1 7.09 0.01 . 1 . . . . 45 GLN H . 18423 1 180 . 1 2 44 44 GLN HA H 1 3.98 0.02 . 1 . . . . 45 GLN HA . 18423 1 181 . 1 2 44 44 GLN HE21 H 1 7.12 0.01 . 2 . . . . 45 GLN HE21 . 18423 1 182 . 1 2 44 44 GLN HE22 H 1 7.82 0.01 . 2 . . . . 45 GLN HE22 . 18423 1 183 . 1 2 44 44 GLN N N 15 118.5 0.1 . 1 . . . . 45 GLN N . 18423 1 184 . 1 2 44 44 GLN NE2 N 15 117.5 0.1 . 1 . . . . 45 GLN NE2 . 18423 1 185 . 1 2 45 45 HIS H H 1 8.55 0.01 . 1 . . . . 46 HIS H . 18423 1 186 . 1 2 45 45 HIS HA H 1 4.74 0.02 . 1 . . . . 46 HIS HA . 18423 1 187 . 1 2 45 45 HIS N N 15 117.5 0.1 . 1 . . . . 46 HIS N . 18423 1 188 . 1 2 46 46 GLN H H 1 8.92 0.01 . 1 . . . . 47 GLN H . 18423 1 189 . 1 2 46 46 GLN HA H 1 4.67 0.02 . 1 . . . . 47 GLN HA . 18423 1 190 . 1 2 46 46 GLN HE21 H 1 9.11 0.02 . 2 . . . . 47 GLN HE21 . 18423 1 191 . 1 2 46 46 GLN N N 15 120.2 0.1 . 1 . . . . 47 GLN N . 18423 1 192 . 1 2 46 46 GLN NE2 N 15 99.9 0.1 . 1 . . . . 47 GLN NE2 . 18423 1 193 . 1 2 47 47 LYS H H 1 8.59 0.01 . 1 . . . . 48 LYS H . 18423 1 194 . 1 2 47 47 LYS HA H 1 3.96 0.02 . 1 . . . . 48 LYS HA . 18423 1 195 . 1 2 47 47 LYS N N 15 121.2 0.1 . 1 . . . . 48 LYS N . 18423 1 196 . 1 2 48 48 ASP H H 1 8.76 0.01 . 1 . . . . 49 ASP H . 18423 1 197 . 1 2 48 48 ASP HA H 1 4.46 0.02 . 1 . . . . 49 ASP HA . 18423 1 198 . 1 2 48 48 ASP N N 15 122.8 0.1 . 1 . . . . 49 ASP N . 18423 1 199 . 1 2 49 49 PHE H H 1 9.23 0.01 . 1 . . . . 50 PHE H . 18423 1 200 . 1 2 49 49 PHE HA H 1 3.60 0.02 . 1 . . . . 50 PHE HA . 18423 1 201 . 1 2 49 49 PHE N N 15 124.6 0.1 . 1 . . . . 50 PHE N . 18423 1 202 . 1 2 50 50 MET H H 1 9.35 0.01 . 1 . . . . 51 MET H . 18423 1 203 . 1 2 50 50 MET HA H 1 3.15 0.02 . 1 . . . . 51 MET HA . 18423 1 204 . 1 2 50 50 MET N N 15 119.1 0.1 . 1 . . . . 51 MET N . 18423 1 205 . 1 2 51 51 THR H H 1 7.91 0.01 . 1 . . . . 52 THR H . 18423 1 206 . 1 2 51 51 THR HA H 1 3.54 0.02 . 1 . . . . 52 THR HA . 18423 1 207 . 1 2 51 51 THR HB H 1 4.32 0.02 . 1 . . . . 52 THR HB . 18423 1 208 . 1 2 51 51 THR N N 15 115.0 0.1 . 1 . . . . 52 THR N . 18423 1 209 . 1 2 52 52 TYR H H 1 7.08 0.01 . 1 . . . . 53 TYR H . 18423 1 210 . 1 2 52 52 TYR HA H 1 4.33 0.02 . 1 . . . . 53 TYR HA . 18423 1 211 . 1 2 52 52 TYR N N 15 122.2 0.1 . 1 . . . . 53 TYR N . 18423 1 212 . 1 2 53 53 ALA H H 1 9.10 0.01 . 1 . . . . 54 ALA H . 18423 1 213 . 1 2 53 53 ALA HA H 1 3.24 0.02 . 1 . . . . 54 ALA HA . 18423 1 214 . 1 2 53 53 ALA HB1 H 1 0.72 0.02 . 1 . . . . 54 ALA HB . 18423 1 215 . 1 2 53 53 ALA HB2 H 1 0.72 0.02 . 1 . . . . 54 ALA HB . 18423 1 216 . 1 2 53 53 ALA HB3 H 1 0.72 0.02 . 1 . . . . 54 ALA HB . 18423 1 217 . 1 2 53 53 ALA N N 15 125.2 0.1 . 1 . . . . 54 ALA N . 18423 1 218 . 1 2 54 54 PHE H H 1 8.08 0.01 . 1 . . . . 55 PHE H . 18423 1 219 . 1 2 54 54 PHE HA H 1 4.96 0.02 . 1 . . . . 55 PHE HA . 18423 1 220 . 1 2 54 54 PHE HZ H 1 7.04 0.01 . 1 . . . . 55 PHE HZ . 18423 1 221 . 1 2 54 54 PHE N N 15 112.2 0.1 . 1 . . . . 55 PHE N . 18423 1 222 . 1 2 55 55 GLY H H 1 7.98 0.01 . 1 . . . . 56 GLY H . 18423 1 223 . 1 2 55 55 GLY HA2 H 1 3.93 0.02 . 2 . . . . 56 GLY HA2 . 18423 1 224 . 1 2 55 55 GLY HA3 H 1 4.28 0.02 . 2 . . . . 56 GLY HA3 . 18423 1 225 . 1 2 55 55 GLY N N 15 107.9 0.1 . 1 . . . . 56 GLY N . 18423 1 226 . 1 2 56 56 GLY H H 1 8.89 0.01 . 1 . . . . 57 GLY H . 18423 1 227 . 1 2 56 56 GLY HA2 H 1 2.39 0.02 . 2 . . . . 57 GLY HA2 . 18423 1 228 . 1 2 56 56 GLY HA3 H 1 3.88 0.02 . 2 . . . . 57 GLY HA3 . 18423 1 229 . 1 2 56 56 GLY N N 15 108.6 0.1 . 1 . . . . 57 GLY N . 18423 1 230 . 1 2 57 57 THR H H 1 7.21 0.01 . 1 . . . . 58 THR H . 18423 1 231 . 1 2 57 57 THR HA H 1 4.52 0.02 . 1 . . . . 58 THR HA . 18423 1 232 . 1 2 57 57 THR HB H 1 4.21 0.02 . 1 . . . . 58 THR HB . 18423 1 233 . 1 2 57 57 THR N N 15 111.5 0.1 . 1 . . . . 58 THR N . 18423 1 234 . 1 2 58 58 ASP H H 1 8.34 0.01 . 1 . . . . 59 ASP H . 18423 1 235 . 1 2 58 58 ASP HA H 1 4.76 0.02 . 1 . . . . 59 ASP HA . 18423 1 236 . 1 2 58 58 ASP N N 15 119.6 0.1 . 1 . . . . 59 ASP N . 18423 1 237 . 1 2 59 59 ARG H H 1 7.60 0.01 . 1 . . . . 60 ARG H . 18423 1 238 . 1 2 59 59 ARG HA H 1 4.38 0.02 . 1 . . . . 60 ARG HA . 18423 1 239 . 1 2 59 59 ARG N N 15 118.4 0.1 . 1 . . . . 60 ARG N . 18423 1 240 . 1 2 60 60 PHE H H 1 8.34 0.01 . 1 . . . . 61 PHE H . 18423 1 241 . 1 2 60 60 PHE HA H 1 4.64 0.02 . 1 . . . . 61 PHE HA . 18423 1 242 . 1 2 60 60 PHE N N 15 123.9 0.1 . 1 . . . . 61 PHE N . 18423 1 243 . 1 2 62 62 GLY H H 1 5.38 0.01 . 1 . . . . 63 GLY H . 18423 1 244 . 1 2 62 62 GLY HA2 H 1 3.20 0.02 . 2 . . . . 63 GLY HA2 . 18423 1 245 . 1 2 62 62 GLY HA3 H 1 3.84 0.02 . 2 . . . . 63 GLY HA3 . 18423 1 246 . 1 2 62 62 GLY N N 15 105.1 0.1 . 1 . . . . 63 GLY N . 18423 1 247 . 1 2 63 63 ARG H H 1 8.17 0.01 . 1 . . . . 64 ARG H . 18423 1 248 . 1 2 63 63 ARG HA H 1 4.08 0.02 . 1 . . . . 64 ARG HA . 18423 1 249 . 1 2 63 63 ARG N N 15 120.8 0.1 . 1 . . . . 64 ARG N . 18423 1 250 . 1 2 64 64 SER H H 1 8.20 0.01 . 1 . . . . 65 SER H . 18423 1 251 . 1 2 64 64 SER HA H 1 4.39 0.02 . 1 . . . . 65 SER HA . 18423 1 252 . 1 2 64 64 SER N N 15 112.9 0.1 . 1 . . . . 65 SER N . 18423 1 253 . 1 2 65 65 MET H H 1 9.26 0.01 . 1 . . . . 66 MET H . 18423 1 254 . 1 2 65 65 MET HA H 1 4.46 0.02 . 1 . . . . 66 MET HA . 18423 1 255 . 1 2 65 65 MET N N 15 119.3 0.1 . 1 . . . . 66 MET N . 18423 1 256 . 1 2 66 66 ARG H H 1 8.56 0.01 . 1 . . . . 67 ARG H . 18423 1 257 . 1 2 66 66 ARG HA H 1 4.91 0.02 . 1 . . . . 67 ARG HA . 18423 1 258 . 1 2 66 66 ARG N N 15 121.4 0.1 . 1 . . . . 67 ARG N . 18423 1 259 . 1 2 67 67 ALA H H 1 7.85 0.01 . 1 . . . . 68 ALA H . 18423 1 260 . 1 2 67 67 ALA HA H 1 4.34 0.02 . 1 . . . . 68 ALA HA . 18423 1 261 . 1 2 67 67 ALA HB1 H 1 1.51 0.02 . 1 . . . . 68 ALA HB . 18423 1 262 . 1 2 67 67 ALA HB2 H 1 1.51 0.02 . 1 . . . . 68 ALA HB . 18423 1 263 . 1 2 67 67 ALA HB3 H 1 1.51 0.02 . 1 . . . . 68 ALA HB . 18423 1 264 . 1 2 67 67 ALA N N 15 121.9 0.1 . 1 . . . . 68 ALA N . 18423 1 265 . 1 2 68 68 ALA H H 1 9.14 0.01 . 1 . . . . 69 ALA H . 18423 1 266 . 1 2 68 68 ALA HA H 1 3.70 0.02 . 1 . . . . 69 ALA HA . 18423 1 267 . 1 2 68 68 ALA HB1 H 1 0.23 0.02 . 1 . . . . 69 ALA HB . 18423 1 268 . 1 2 68 68 ALA HB2 H 1 0.23 0.02 . 1 . . . . 69 ALA HB . 18423 1 269 . 1 2 68 68 ALA HB3 H 1 0.23 0.02 . 1 . . . . 69 ALA HB . 18423 1 270 . 1 2 68 68 ALA N N 15 117.1 0.1 . 1 . . . . 69 ALA N . 18423 1 271 . 1 2 69 69 HIS H H 1 7.84 0.01 . 1 . . . . 70 HIS H . 18423 1 272 . 1 2 69 69 HIS HA H 1 6.14 0.02 . 1 . . . . 70 HIS HA . 18423 1 273 . 1 2 69 69 HIS N N 15 110.3 0.1 . 1 . . . . 70 HIS N . 18423 1 274 . 1 2 70 70 GLN H H 1 7.94 0.01 . 1 . . . . 71 GLN H . 18423 1 275 . 1 2 70 70 GLN HA H 1 4.43 0.02 . 1 . . . . 71 GLN HA . 18423 1 276 . 1 2 70 70 GLN HE21 H 1 6.77 0.01 . 2 . . . . 71 GLN HE21 . 18423 1 277 . 1 2 70 70 GLN HE22 H 1 7.82 0.01 . 2 . . . . 71 GLN HE22 . 18423 1 278 . 1 2 70 70 GLN N N 15 124.4 0.1 . 1 . . . . 71 GLN N . 18423 1 279 . 1 2 70 70 GLN NE2 N 15 111.6 0.1 . 1 . . . . 71 GLN NE2 . 18423 1 280 . 1 2 71 71 ASP H H 1 9.22 0.01 . 1 . . . . 72 ASP H . 18423 1 281 . 1 2 71 71 ASP HA H 1 4.63 0.02 . 1 . . . . 72 ASP HA . 18423 1 282 . 1 2 71 71 ASP N N 15 118.9 0.1 . 1 . . . . 72 ASP N . 18423 1 283 . 1 2 72 72 LEU H H 1 7.92 0.01 . 1 . . . . 73 LEU H . 18423 1 284 . 1 2 72 72 LEU HA H 1 4.47 0.02 . 1 . . . . 73 LEU HA . 18423 1 285 . 1 2 72 72 LEU N N 15 117.8 0.1 . 1 . . . . 73 LEU N . 18423 1 286 . 1 2 73 73 VAL H H 1 8.10 0.01 . 1 . . . . 74 VAL H . 18423 1 287 . 1 2 73 73 VAL HA H 1 3.84 0.02 . 1 . . . . 74 VAL HA . 18423 1 288 . 1 2 73 73 VAL HB H 1 2.49 0.02 . 1 . . . . 74 VAL HB . 18423 1 289 . 1 2 73 73 VAL HG11 H 1 1.14 0.01 . 1 . . . . 74 VAL HG1 . 18423 1 290 . 1 2 73 73 VAL HG12 H 1 1.14 0.01 . 1 . . . . 74 VAL HG1 . 18423 1 291 . 1 2 73 73 VAL HG13 H 1 1.14 0.01 . 1 . . . . 74 VAL HG1 . 18423 1 292 . 1 2 73 73 VAL HG21 H 1 1.39 0.01 . 1 . . . . 74 VAL HG2 . 18423 1 293 . 1 2 73 73 VAL HG22 H 1 1.39 0.01 . 1 . . . . 74 VAL HG2 . 18423 1 294 . 1 2 73 73 VAL HG23 H 1 1.39 0.01 . 1 . . . . 74 VAL HG2 . 18423 1 295 . 1 2 73 73 VAL N N 15 121.1 0.1 . 1 . . . . 74 VAL N . 18423 1 296 . 1 2 74 74 GLU H H 1 8.45 0.01 . 1 . . . . 75 GLU H . 18423 1 297 . 1 2 74 74 GLU HA H 1 4.20 0.02 . 1 . . . . 75 GLU HA . 18423 1 298 . 1 2 74 74 GLU N N 15 117.3 0.1 . 1 . . . . 75 GLU N . 18423 1 299 . 1 2 75 75 ASN H H 1 8.58 0.01 . 1 . . . . 76 ASN H . 18423 1 300 . 1 2 75 75 ASN HA H 1 5.21 0.02 . 1 . . . . 76 ASN HA . 18423 1 301 . 1 2 75 75 ASN HD21 H 1 7.20 0.01 . 2 . . . . 76 ASN HD21 . 18423 1 302 . 1 2 75 75 ASN HD22 H 1 7.97 0.01 . 2 . . . . 76 ASN HD22 . 18423 1 303 . 1 2 75 75 ASN N N 15 111.8 0.1 . 1 . . . . 76 ASN N . 18423 1 304 . 1 2 75 75 ASN ND2 N 15 116.5 0.1 . 1 . . . . 76 ASN ND2 . 18423 1 305 . 1 2 76 76 ALA H H 1 7.74 0.01 . 1 . . . . 77 ALA H . 18423 1 306 . 1 2 76 76 ALA HA H 1 4.99 0.02 . 1 . . . . 77 ALA HA . 18423 1 307 . 1 2 76 76 ALA HB1 H 1 1.75 0.02 . 1 . . . . 77 ALA HB . 18423 1 308 . 1 2 76 76 ALA HB2 H 1 1.75 0.02 . 1 . . . . 77 ALA HB . 18423 1 309 . 1 2 76 76 ALA HB3 H 1 1.75 0.02 . 1 . . . . 77 ALA HB . 18423 1 310 . 1 2 76 76 ALA N N 15 121.6 0.1 . 1 . . . . 77 ALA N . 18423 1 311 . 1 2 77 77 GLY H H 1 8.10 0.01 . 1 . . . . 78 GLY H . 18423 1 312 . 1 2 77 77 GLY HA2 H 1 4.01 0.02 . 2 . . . . 78 GLY HA2 . 18423 1 313 . 1 2 77 77 GLY N N 15 107.5 0.1 . 1 . . . . 78 GLY N . 18423 1 314 . 1 2 78 78 LEU H H 1 7.38 0.01 . 1 . . . . 79 LEU H . 18423 1 315 . 1 2 78 78 LEU HA H 1 4.34 0.02 . 1 . . . . 79 LEU HA . 18423 1 316 . 1 2 78 78 LEU N N 15 120.7 0.1 . 1 . . . . 79 LEU N . 18423 1 317 . 1 2 79 79 THR H H 1 11.22 0.01 . 1 . . . . 80 THR H . 18423 1 318 . 1 2 79 79 THR HA H 1 4.77 0.02 . 1 . . . . 80 THR HA . 18423 1 319 . 1 2 79 79 THR N N 15 126.1 0.1 . 1 . . . . 80 THR N . 18423 1 320 . 1 2 80 80 ASP H H 1 8.78 0.01 . 1 . . . . 81 ASP H . 18423 1 321 . 1 2 80 80 ASP HA H 1 3.93 0.02 . 1 . . . . 81 ASP HA . 18423 1 322 . 1 2 80 80 ASP N N 15 121.4 0.1 . 1 . . . . 81 ASP N . 18423 1 323 . 1 2 81 81 VAL H H 1 7.98 0.01 . 1 . . . . 82 VAL H . 18423 1 324 . 1 2 81 81 VAL HA H 1 3.95 0.02 . 1 . . . . 82 VAL HA . 18423 1 325 . 1 2 81 81 VAL N N 15 114.9 0.1 . 1 . . . . 82 VAL N . 18423 1 326 . 1 2 82 82 HIS H H 1 6.77 0.01 . 1 . . . . 83 HIS H . 18423 1 327 . 1 2 82 82 HIS HA H 1 3.96 0.02 . 1 . . . . 83 HIS HA . 18423 1 328 . 1 2 82 82 HIS N N 15 121.6 0.1 . 1 . . . . 83 HIS N . 18423 1 329 . 1 2 83 83 PHE H H 1 7.41 0.01 . 1 . . . . 84 PHE H . 18423 1 330 . 1 2 83 83 PHE HA H 1 3.20 0.02 . 1 . . . . 84 PHE HA . 18423 1 331 . 1 2 83 83 PHE N N 15 119.6 0.1 . 1 . . . . 84 PHE N . 18423 1 332 . 1 2 84 84 ASP H H 1 8.90 0.01 . 1 . . . . 85 ASP H . 18423 1 333 . 1 2 84 84 ASP HA H 1 4.32 0.02 . 1 . . . . 85 ASP HA . 18423 1 334 . 1 2 84 84 ASP N N 15 119.6 0.1 . 1 . . . . 85 ASP N . 18423 1 335 . 1 2 85 85 ALA H H 1 7.57 0.01 . 1 . . . . 86 ALA H . 18423 1 336 . 1 2 85 85 ALA HA H 1 4.05 0.02 . 1 . . . . 86 ALA HA . 18423 1 337 . 1 2 85 85 ALA HB1 H 1 1.37 0.02 . 1 . . . . 86 ALA HB . 18423 1 338 . 1 2 85 85 ALA HB2 H 1 1.37 0.02 . 1 . . . . 86 ALA HB . 18423 1 339 . 1 2 85 85 ALA HB3 H 1 1.37 0.02 . 1 . . . . 86 ALA HB . 18423 1 340 . 1 2 85 85 ALA N N 15 122.3 0.1 . 1 . . . . 86 ALA N . 18423 1 341 . 1 2 86 86 ILE H H 1 7.49 0.01 . 1 . . . . 87 ILE H . 18423 1 342 . 1 2 86 86 ILE HA H 1 3.65 0.02 . 1 . . . . 87 ILE HA . 18423 1 343 . 1 2 86 86 ILE N N 15 120.6 0.1 . 1 . . . . 87 ILE N . 18423 1 344 . 1 2 87 87 ALA H H 1 7.57 0.01 . 1 . . . . 88 ALA H . 18423 1 345 . 1 2 87 87 ALA HA H 1 3.67 0.02 . 1 . . . . 88 ALA HA . 18423 1 346 . 1 2 87 87 ALA HB1 H 1 1.25 0.02 . 1 . . . . 88 ALA HB . 18423 1 347 . 1 2 87 87 ALA HB2 H 1 1.25 0.02 . 1 . . . . 88 ALA HB . 18423 1 348 . 1 2 87 87 ALA HB3 H 1 1.25 0.02 . 1 . . . . 88 ALA HB . 18423 1 349 . 1 2 87 87 ALA N N 15 122.6 0.1 . 1 . . . . 88 ALA N . 18423 1 350 . 1 2 88 88 GLU H H 1 8.25 0.01 . 1 . . . . 89 GLU H . 18423 1 351 . 1 2 88 88 GLU HA H 1 3.93 0.02 . 1 . . . . 89 GLU HA . 18423 1 352 . 1 2 88 88 GLU N N 15 118.2 0.1 . 1 . . . . 89 GLU N . 18423 1 353 . 1 2 89 89 ASN H H 1 8.09 0.01 . 1 . . . . 90 ASN H . 18423 1 354 . 1 2 89 89 ASN HA H 1 4.58 0.02 . 1 . . . . 90 ASN HA . 18423 1 355 . 1 2 89 89 ASN HD21 H 1 8.91 0.01 . 2 . . . . 90 ASN HD21 . 18423 1 356 . 1 2 89 89 ASN HD22 H 1 5.65 0.01 . 2 . . . . 90 ASN HD22 . 18423 1 357 . 1 2 89 89 ASN N N 15 116.0 0.1 . 1 . . . . 90 ASN N . 18423 1 358 . 1 2 89 89 ASN ND2 N 15 111.5 0.1 . 1 . . . . 90 ASN ND2 . 18423 1 359 . 1 2 90 90 LEU H H 1 8.34 0.01 . 1 . . . . 91 LEU H . 18423 1 360 . 1 2 90 90 LEU HA H 1 4.17 0.02 . 1 . . . . 91 LEU HA . 18423 1 361 . 1 2 90 90 LEU N N 15 125.2 0.1 . 1 . . . . 91 LEU N . 18423 1 362 . 1 2 91 91 VAL H H 1 8.24 0.01 . 1 . . . . 92 VAL H . 18423 1 363 . 1 2 91 91 VAL HA H 1 3.34 0.02 . 1 . . . . 92 VAL HA . 18423 1 364 . 1 2 91 91 VAL N N 15 121.7 0.1 . 1 . . . . 92 VAL N . 18423 1 365 . 1 2 92 92 LEU H H 1 8.65 0.01 . 1 . . . . 93 LEU H . 18423 1 366 . 1 2 92 92 LEU HA H 1 4.17 0.02 . 1 . . . . 93 LEU HA . 18423 1 367 . 1 2 92 92 LEU N N 15 118.1 0.1 . 1 . . . . 93 LEU N . 18423 1 368 . 1 2 93 93 THR H H 1 7.70 0.01 . 1 . . . . 94 THR H . 18423 1 369 . 1 2 93 93 THR HA H 1 3.65 0.02 . 1 . . . . 94 THR HA . 18423 1 370 . 1 2 93 93 THR HB H 1 4.75 0.02 . 1 . . . . 94 THR HB . 18423 1 371 . 1 2 93 93 THR N N 15 116.0 0.1 . 1 . . . . 94 THR N . 18423 1 372 . 1 2 94 94 LEU H H 1 7.98 0.01 . 1 . . . . 95 LEU H . 18423 1 373 . 1 2 94 94 LEU HA H 1 3.97 0.02 . 1 . . . . 95 LEU HA . 18423 1 374 . 1 2 94 94 LEU N N 15 119.2 0.1 . 1 . . . . 95 LEU N . 18423 1 375 . 1 2 95 95 GLN H H 1 8.66 0.01 . 1 . . . . 96 GLN H . 18423 1 376 . 1 2 95 95 GLN HA H 1 4.13 0.02 . 1 . . . . 96 GLN HA . 18423 1 377 . 1 2 95 95 GLN HE21 H 1 6.65 0.01 . 2 . . . . 96 GLN HE21 . 18423 1 378 . 1 2 95 95 GLN HE22 H 1 7.39 0.01 . 2 . . . . 96 GLN HE22 . 18423 1 379 . 1 2 95 95 GLN N N 15 118.9 0.1 . 1 . . . . 96 GLN N . 18423 1 380 . 1 2 95 95 GLN NE2 N 15 110.1 0.1 . 1 . . . . 96 GLN NE2 . 18423 1 381 . 1 2 96 96 GLU H H 1 8.31 0.01 . 1 . . . . 97 GLU H . 18423 1 382 . 1 2 96 96 GLU HA H 1 4.13 0.02 . 1 . . . . 97 GLU HA . 18423 1 383 . 1 2 96 96 GLU N N 15 122.2 0.1 . 1 . . . . 97 GLU N . 18423 1 384 . 1 2 97 97 LEU H H 1 7.51 0.01 . 1 . . . . 98 LEU H . 18423 1 385 . 1 2 97 97 LEU HA H 1 4.36 0.02 . 1 . . . . 98 LEU HA . 18423 1 386 . 1 2 97 97 LEU N N 15 118.6 0.1 . 1 . . . . 98 LEU N . 18423 1 387 . 1 2 98 98 ASN H H 1 8.14 0.01 . 1 . . . . 99 ASN H . 18423 1 388 . 1 2 98 98 ASN HA H 1 4.36 0.02 . 1 . . . . 99 ASN HA . 18423 1 389 . 1 2 98 98 ASN HD21 H 1 6.79 0.01 . 2 . . . . 99 ASN HD21 . 18423 1 390 . 1 2 98 98 ASN HD22 H 1 7.50 0.01 . 2 . . . . 99 ASN HD22 . 18423 1 391 . 1 2 98 98 ASN N N 15 115.1 0.1 . 1 . . . . 99 ASN N . 18423 1 392 . 1 2 98 98 ASN ND2 N 15 112.4 0.1 . 1 . . . . 99 ASN ND2 . 18423 1 393 . 1 2 99 99 VAL H H 1 7.69 0.01 . 1 . . . . 100 VAL H . 18423 1 394 . 1 2 99 99 VAL HA H 1 3.79 0.02 . 1 . . . . 100 VAL HA . 18423 1 395 . 1 2 99 99 VAL HB H 1 1.63 0.02 . 1 . . . . 100 VAL HB . 18423 1 396 . 1 2 99 99 VAL HG11 H 1 0.97 0.01 . 1 . . . . 100 VAL HG1 . 18423 1 397 . 1 2 99 99 VAL HG12 H 1 0.97 0.01 . 1 . . . . 100 VAL HG1 . 18423 1 398 . 1 2 99 99 VAL HG13 H 1 0.97 0.01 . 1 . . . . 100 VAL HG1 . 18423 1 399 . 1 2 99 99 VAL HG21 H 1 1.00 0.01 . 1 . . . . 100 VAL HG2 . 18423 1 400 . 1 2 99 99 VAL HG22 H 1 1.00 0.01 . 1 . . . . 100 VAL HG2 . 18423 1 401 . 1 2 99 99 VAL HG23 H 1 1.00 0.01 . 1 . . . . 100 VAL HG2 . 18423 1 402 . 1 2 99 99 VAL N N 15 120.4 0.1 . 1 . . . . 100 VAL N . 18423 1 403 . 1 2 100 100 SER H H 1 8.39 0.01 . 1 . . . . 101 SER H . 18423 1 404 . 1 2 100 100 SER HA H 1 4.19 0.02 . 1 . . . . 101 SER HA . 18423 1 405 . 1 2 100 100 SER N N 15 121.7 0.1 . 1 . . . . 101 SER N . 18423 1 406 . 1 2 101 101 GLN H H 1 8.93 0.01 . 1 . . . . 102 GLN H . 18423 1 407 . 1 2 101 101 GLN HA H 1 3.69 0.02 . 1 . . . . 102 GLN HA . 18423 1 408 . 1 2 101 101 GLN HE21 H 1 6.57 0.01 . 2 . . . . 102 GLN HE21 . 18423 1 409 . 1 2 101 101 GLN HE22 H 1 7.92 0.01 . 2 . . . . 102 GLN HE22 . 18423 1 410 . 1 2 101 101 GLN N N 15 124.6 0.1 . 1 . . . . 102 GLN N . 18423 1 411 . 1 2 101 101 GLN NE2 N 15 115.3 0.1 . 1 . . . . 102 GLN NE2 . 18423 1 412 . 1 2 102 102 ASP H H 1 8.56 0.01 . 1 . . . . 103 ASP H . 18423 1 413 . 1 2 102 102 ASP HA H 1 4.33 0.02 . 1 . . . . 103 ASP HA . 18423 1 414 . 1 2 102 102 ASP N N 15 115.5 0.1 . 1 . . . . 103 ASP N . 18423 1 415 . 1 2 103 103 LEU H H 1 7.29 0.01 . 1 . . . . 104 LEU H . 18423 1 416 . 1 2 103 103 LEU HA H 1 4.11 0.02 . 1 . . . . 104 LEU HA . 18423 1 417 . 1 2 103 103 LEU N N 15 120.2 0.1 . 1 . . . . 104 LEU N . 18423 1 418 . 1 2 104 104 ILE H H 1 7.97 0.01 . 1 . . . . 105 ILE H . 18423 1 419 . 1 2 104 104 ILE HA H 1 3.25 0.02 . 1 . . . . 105 ILE HA . 18423 1 420 . 1 2 104 104 ILE HB H 1 1.95 0.02 . 1 . . . . 105 ILE HB . 18423 1 421 . 1 2 104 104 ILE N N 15 121.2 0.1 . 1 . . . . 105 ILE N . 18423 1 422 . 1 2 105 105 ASP H H 1 8.75 0.01 . 1 . . . . 106 ASP H . 18423 1 423 . 1 2 105 105 ASP HA H 1 4.30 0.02 . 1 . . . . 106 ASP HA . 18423 1 424 . 1 2 105 105 ASP N N 15 118.8 0.1 . 1 . . . . 106 ASP N . 18423 1 425 . 1 2 106 106 GLU H H 1 7.36 0.01 . 1 . . . . 107 GLU H . 18423 1 426 . 1 2 106 106 GLU HA H 1 4.07 0.02 . 1 . . . . 107 GLU HA . 18423 1 427 . 1 2 106 106 GLU N N 15 120.8 0.1 . 1 . . . . 107 GLU N . 18423 1 428 . 1 2 107 107 VAL H H 1 8.30 0.01 . 1 . . . . 108 VAL H . 18423 1 429 . 1 2 107 107 VAL HA H 1 3.38 0.02 . 1 . . . . 108 VAL HA . 18423 1 430 . 1 2 107 107 VAL HB H 1 2.38 0.02 . 1 . . . . 108 VAL HB . 18423 1 431 . 1 2 107 107 VAL HG11 H 1 0.88 0.01 . 1 . . . . 108 VAL HG1 . 18423 1 432 . 1 2 107 107 VAL HG12 H 1 0.88 0.01 . 1 . . . . 108 VAL HG1 . 18423 1 433 . 1 2 107 107 VAL HG13 H 1 0.88 0.01 . 1 . . . . 108 VAL HG1 . 18423 1 434 . 1 2 107 107 VAL HG21 H 1 0.62 0.01 . 1 . . . . 108 VAL HG2 . 18423 1 435 . 1 2 107 107 VAL HG22 H 1 0.62 0.01 . 1 . . . . 108 VAL HG2 . 18423 1 436 . 1 2 107 107 VAL HG23 H 1 0.62 0.01 . 1 . . . . 108 VAL HG2 . 18423 1 437 . 1 2 107 107 VAL N N 15 121.5 0.1 . 1 . . . . 108 VAL N . 18423 1 438 . 1 2 108 108 VAL H H 1 8.99 0.01 . 1 . . . . 109 VAL H . 18423 1 439 . 1 2 108 108 VAL HA H 1 3.46 0.02 . 1 . . . . 109 VAL HA . 18423 1 440 . 1 2 108 108 VAL N N 15 121.7 0.1 . 1 . . . . 109 VAL N . 18423 1 441 . 1 2 109 109 THR H H 1 7.89 0.01 . 1 . . . . 110 THR H . 18423 1 442 . 1 2 109 109 THR HA H 1 4.05 0.02 . 1 . . . . 110 THR HA . 18423 1 443 . 1 2 109 109 THR HB H 1 4.39 0.02 . 1 . . . . 110 THR HB . 18423 1 444 . 1 2 109 109 THR N N 15 115.9 0.1 . 1 . . . . 110 THR N . 18423 1 445 . 1 2 110 110 ILE H H 1 7.42 0.01 . 1 . . . . 111 ILE H . 18423 1 446 . 1 2 110 110 ILE HA H 1 4.17 0.02 . 1 . . . . 111 ILE HA . 18423 1 447 . 1 2 110 110 ILE HB H 1 2.10 0.02 . 1 . . . . 111 ILE HB . 18423 1 448 . 1 2 110 110 ILE N N 15 120.3 0.1 . 1 . . . . 111 ILE N . 18423 1 449 . 1 2 111 111 VAL H H 1 8.60 0.01 . 1 . . . . 112 VAL H . 18423 1 450 . 1 2 111 111 VAL HA H 1 4.17 0.02 . 1 . . . . 112 VAL HA . 18423 1 451 . 1 2 111 111 VAL N N 15 111.8 0.1 . 1 . . . . 112 VAL N . 18423 1 452 . 1 2 112 112 GLY H H 1 8.28 0.01 . 1 . . . . 113 GLY H . 18423 1 453 . 1 2 112 112 GLY HA2 H 1 3.65 0.02 . 2 . . . . 113 GLY HA2 . 18423 1 454 . 1 2 112 112 GLY HA3 H 1 4.77 0.02 . 2 . . . . 113 GLY HA3 . 18423 1 455 . 1 2 112 112 GLY N N 15 105.7 0.1 . 1 . . . . 113 GLY N . 18423 1 456 . 1 2 113 113 SER H H 1 7.09 0.01 . 1 . . . . 114 SER H . 18423 1 457 . 1 2 113 113 SER HA H 1 4.43 0.02 . 1 . . . . 114 SER HA . 18423 1 458 . 1 2 113 113 SER N N 15 115.9 0.1 . 1 . . . . 114 SER N . 18423 1 459 . 1 2 114 114 VAL H H 1 8.67 0.01 . 1 . . . . 115 VAL H . 18423 1 460 . 1 2 114 114 VAL HA H 1 3.67 0.02 . 1 . . . . 115 VAL HA . 18423 1 461 . 1 2 114 114 VAL N N 15 121.9 0.1 . 1 . . . . 115 VAL N . 18423 1 462 . 1 2 115 115 GLN H H 1 8.10 0.01 . 1 . . . . 116 GLN H . 18423 1 463 . 1 2 115 115 GLN HA H 1 3.95 0.02 . 1 . . . . 116 GLN HA . 18423 1 464 . 1 2 115 115 GLN HE21 H 1 6.99 0.01 . 2 . . . . 116 GLN HE21 . 18423 1 465 . 1 2 115 115 GLN HE22 H 1 7.82 0.01 . 2 . . . . 116 GLN HE22 . 18423 1 466 . 1 2 115 115 GLN N N 15 118.7 0.1 . 1 . . . . 116 GLN N . 18423 1 467 . 1 2 115 115 GLN NE2 N 15 114.7 0.1 . 1 . . . . 116 GLN NE2 . 18423 1 468 . 1 2 116 116 HIS H H 1 8.07 0.01 . 1 . . . . 117 HIS H . 18423 1 469 . 1 2 116 116 HIS HA H 1 4.57 0.02 . 1 . . . . 117 HIS HA . 18423 1 470 . 1 2 116 116 HIS N N 15 119.9 0.1 . 1 . . . . 117 HIS N . 18423 1 471 . 1 2 117 117 ARG H H 1 8.04 0.01 . 1 . . . . 118 ARG H . 18423 1 472 . 1 2 117 117 ARG HA H 1 2.50 0.02 . 1 . . . . 118 ARG HA . 18423 1 473 . 1 2 117 117 ARG N N 15 119.5 0.1 . 1 . . . . 118 ARG N . 18423 1 474 . 1 2 118 118 ASN H H 1 8.47 0.01 . 1 . . . . 119 ASN H . 18423 1 475 . 1 2 118 118 ASN HA H 1 4.05 0.02 . 1 . . . . 119 ASN HA . 18423 1 476 . 1 2 118 118 ASN HD21 H 1 6.54 0.01 . 2 . . . . 119 ASN HD21 . 18423 1 477 . 1 2 118 118 ASN HD22 H 1 7.31 0.01 . 2 . . . . 119 ASN HD22 . 18423 1 478 . 1 2 118 118 ASN N N 15 115.9 0.1 . 1 . . . . 119 ASN N . 18423 1 479 . 1 2 118 118 ASN ND2 N 15 109.7 0.1 . 1 . . . . 119 ASN ND2 . 18423 1 480 . 1 2 119 119 ASP H H 1 7.95 0.01 . 1 . . . . 120 ASP H . 18423 1 481 . 1 2 119 119 ASP HA H 1 4.45 0.02 . 1 . . . . 120 ASP HA . 18423 1 482 . 1 2 119 119 ASP N N 15 119.6 0.1 . 1 . . . . 120 ASP N . 18423 1 483 . 1 2 120 120 VAL H H 1 8.10 0.01 . 1 . . . . 121 VAL H . 18423 1 484 . 1 2 120 120 VAL HA H 1 3.42 0.02 . 1 . . . . 121 VAL HA . 18423 1 485 . 1 2 120 120 VAL HB H 1 1.04 0.02 . 1 . . . . 121 VAL HB . 18423 1 486 . 1 2 120 120 VAL HG11 H 1 -0.68 0.01 . 1 . . . . 121 VAL HG1 . 18423 1 487 . 1 2 120 120 VAL HG12 H 1 -0.68 0.01 . 1 . . . . 121 VAL HG1 . 18423 1 488 . 1 2 120 120 VAL HG13 H 1 -0.68 0.01 . 1 . . . . 121 VAL HG1 . 18423 1 489 . 1 2 120 120 VAL HG21 H 1 -1.11 0.01 . 1 . . . . 121 VAL HG2 . 18423 1 490 . 1 2 120 120 VAL HG22 H 1 -1.11 0.01 . 1 . . . . 121 VAL HG2 . 18423 1 491 . 1 2 120 120 VAL HG23 H 1 -1.11 0.01 . 1 . . . . 121 VAL HG2 . 18423 1 492 . 1 2 120 120 VAL N N 15 119.2 0.1 . 1 . . . . 121 VAL N . 18423 1 493 . 1 2 121 121 LEU H H 1 7.74 0.01 . 1 . . . . 122 LEU H . 18423 1 494 . 1 2 121 121 LEU HA H 1 4.23 0.02 . 1 . . . . 122 LEU HA . 18423 1 495 . 1 2 121 121 LEU N N 15 110.0 0.1 . 1 . . . . 122 LEU N . 18423 1 496 . 1 2 122 122 ASN H H 1 8.01 0.01 . 1 . . . . 123 ASN H . 18423 1 497 . 1 2 122 122 ASN HA H 1 4.20 0.02 . 1 . . . . 123 ASN HA . 18423 1 498 . 1 2 122 122 ASN HD21 H 1 7.32 0.01 . 2 . . . . 123 ASN HD21 . 18423 1 499 . 1 2 122 122 ASN HD22 H 1 7.50 0.01 . 2 . . . . 123 ASN HD22 . 18423 1 500 . 1 2 122 122 ASN N N 15 118.8 0.1 . 1 . . . . 123 ASN N . 18423 1 501 . 1 2 122 122 ASN ND2 N 15 110.2 0.1 . 1 . . . . 123 ASN ND2 . 18423 1 502 . 1 2 123 123 ARG H H 1 9.06 0.01 . 1 . . . . 124 ARG H . 18423 1 503 . 1 2 123 123 ARG HA H 1 4.30 0.02 . 1 . . . . 124 ARG HA . 18423 1 504 . 1 2 123 123 ARG N N 15 124.3 0.1 . 1 . . . . 124 ARG N . 18423 1 stop_ save_ save_assigned_chem_shifts_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shifts_list_2 _Assigned_chem_shift_list.Entry_ID 18423 _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_2 _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 4 '2D DQF-COSY' . . . 18423 2 5 '2D 1H-1H NOESY' . . . 18423 2 6 '2D 1H-1H TOCSY' . . . 18423 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 . 2 1 1 1 HEB HAA1 H 1 14.24 0.02 . 2 . . . . 1 HEB HAA1 . 18423 2 2 . 2 1 1 1 HEB HAA2 H 1 5.63 0.02 . 2 . . . . 1 HEB HAA2 . 18423 2 3 . 2 1 1 1 HEB HAB H 1 3.93 0.02 . 1 . . . . 1 HEB HAB . 18423 2 4 . 2 1 1 1 HEB HAC H 1 8.02 0.02 . 1 . . . . 1 HEB HAC . 18423 2 5 . 2 1 1 1 HEB HAD1 H 1 13.05 0.02 . 2 . . . . 1 HEB HAD1 . 18423 2 6 . 2 1 1 1 HEB HAD2 H 1 12.27 0.02 . 2 . . . . 1 HEB HAD2 . 18423 2 7 . 2 1 1 1 HEB HBA1 H 1 1.11 0.02 . 2 . . . . 1 HEB HBA1 . 18423 2 8 . 2 1 1 1 HEB HBA2 H 1 0.20 0.02 . 2 . . . . 1 HEB HBA2 . 18423 2 9 . 2 1 1 1 HEB HBB1 H 1 3.44 0.02 . 1 . . . . 1 HEB HBB# . 18423 2 10 . 2 1 1 1 HEB HBB2 H 1 3.44 0.02 . 1 . . . . 1 HEB HBB# . 18423 2 11 . 2 1 1 1 HEB HBB3 H 1 3.44 0.02 . 1 . . . . 1 HEB HBB# . 18423 2 12 . 2 1 1 1 HEB HBC1 H 1 1.11 0.02 . 1 . . . . 1 HEB HBC1 . 18423 2 13 . 2 1 1 1 HEB HBC2 H 1 2.18 0.02 . 1 . . . . 1 HEB HBC2 . 18423 2 14 . 2 1 1 1 HEB HBD1 H 1 1.38 0.02 . 2 . . . . 1 HEB HBD1 . 18423 2 15 . 2 1 1 1 HEB HBD2 H 1 1.12 0.02 . 2 . . . . 1 HEB HBD2 . 18423 2 16 . 2 1 1 1 HEB HHA H 1 -0.02 0.05 . 1 . . . . 1 HEB HHA . 18423 2 17 . 2 1 1 1 HEB HHB H 1 2.21 0.05 . 1 . . . . 1 HEB HHB . 18423 2 18 . 2 1 1 1 HEB HHC H 1 -3.22 0.05 . 1 . . . . 1 HEB HHC . 18423 2 19 . 2 1 1 1 HEB HHD H 1 1.07 0.05 . 1 . . . . 1 HEB HHD . 18423 2 20 . 2 1 1 1 HEB HMA1 H 1 9.94 0.02 . 1 . . . . 1 HEB HMA# . 18423 2 21 . 2 1 1 1 HEB HMA2 H 1 9.94 0.02 . 1 . . . . 1 HEB HMA# . 18423 2 22 . 2 1 1 1 HEB HMA3 H 1 9.94 0.02 . 1 . . . . 1 HEB HMA# . 18423 2 23 . 2 1 1 1 HEB HMB1 H 1 8.97 0.02 . 1 . . . . 1 HEB HMB# . 18423 2 24 . 2 1 1 1 HEB HMB2 H 1 8.97 0.02 . 1 . . . . 1 HEB HMB# . 18423 2 25 . 2 1 1 1 HEB HMB3 H 1 8.97 0.02 . 1 . . . . 1 HEB HMB# . 18423 2 26 . 2 1 1 1 HEB HMC1 H 1 15.70 0.02 . 1 . . . . 1 HEB HMC# . 18423 2 27 . 2 1 1 1 HEB HMC2 H 1 15.70 0.02 . 1 . . . . 1 HEB HMC# . 18423 2 28 . 2 1 1 1 HEB HMC3 H 1 15.70 0.02 . 1 . . . . 1 HEB HMC# . 18423 2 29 . 2 1 1 1 HEB HMD1 H 1 13.11 0.02 . 1 . . . . 1 HEB HMD# . 18423 2 30 . 2 1 1 1 HEB HMD2 H 1 13.11 0.02 . 1 . . . . 1 HEB HMD# . 18423 2 31 . 2 1 1 1 HEB HMD3 H 1 13.11 0.02 . 1 . . . . 1 HEB HMD# . 18423 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 18423 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak 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 10 '2D 1H-15N NOE' . . . 18423 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 2 2 2 SER N N 15 . 1 2 2 2 SER H H 1 0.585 0.011 . . . 3 SER N . 3 SER H 18423 1 2 . 1 2 3 3 LEU N N 15 . 1 2 3 3 LEU H H 1 0.812 0.002 . . . 4 LEU N . 4 LEU H 18423 1 3 . 1 2 4 4 TYR N N 15 . 1 2 4 4 TYR H H 1 0.824 0.008 . . . 5 TYR N . 5 TYR H 18423 1 4 . 1 2 6 6 LYS N N 15 . 1 2 6 6 LYS H H 1 0.833 0.012 . . . 7 LYS N . 7 LYS H 18423 1 5 . 1 2 7 7 LEU N N 15 . 1 2 7 7 LEU H H 1 0.802 0.003 . . . 8 LEU N . 8 LEU H 18423 1 6 . 1 2 8 8 GLY N N 15 . 1 2 8 8 GLY H H 1 0.815 0.008 . . . 9 GLY N . 9 GLY H 18423 1 7 . 1 2 9 9 GLY N N 15 . 1 2 9 9 GLY H H 1 0.814 0.002 . . . 10 GLY N . 10 GLY H 18423 1 8 . 1 2 11 11 ALA N N 15 . 1 2 11 11 ALA H H 1 0.822 0.003 . . . 12 ALA N . 12 ALA H 18423 1 9 . 1 2 14 14 ASP N N 15 . 1 2 14 14 ASP H H 1 0.803 0.011 . . . 15 ASP N . 15 ASP H 18423 1 10 . 1 2 15 15 LEU N N 15 . 1 2 15 15 LEU H H 1 0.812 0.009 . . . 16 LEU N . 16 LEU H 18423 1 11 . 1 2 16 16 ALA N N 15 . 1 2 16 16 ALA H H 1 0.806 0.007 . . . 17 ALA N . 17 ALA H 18423 1 12 . 1 2 17 17 VAL N N 15 . 1 2 17 17 VAL H H 1 0.816 0.009 . . . 18 VAL N . 18 VAL H 18423 1 13 . 1 2 18 18 GLU N N 15 . 1 2 18 18 GLU H H 1 0.817 0.008 . . . 19 GLU N . 19 GLU H 18423 1 14 . 1 2 19 19 LYS N N 15 . 1 2 19 19 LYS H H 1 0.819 0.004 . . . 20 LYS N . 20 LYS H 18423 1 15 . 1 2 20 20 PHE N N 15 . 1 2 20 20 PHE H H 1 0.817 0.006 . . . 21 PHE N . 21 PHE H 18423 1 16 . 1 2 21 21 TYR N N 15 . 1 2 21 21 TYR H H 1 0.828 0.002 . . . 22 TYR N . 22 TYR H 18423 1 17 . 1 2 22 22 GLY N N 15 . 1 2 22 22 GLY H H 1 0.830 0.005 . . . 23 GLY N . 23 GLY H 18423 1 18 . 1 2 23 23 LYS N N 15 . 1 2 23 23 LYS H H 1 0.820 0.003 . . . 24 LYS N . 24 LYS H 18423 1 19 . 1 2 24 24 VAL N N 15 . 1 2 24 24 VAL H H 1 0.814 0.004 . . . 25 VAL N . 25 VAL H 18423 1 20 . 1 2 25 25 LEU N N 15 . 1 2 25 25 LEU H H 1 0.826 0.006 . . . 26 LEU N . 26 LEU H 18423 1 21 . 1 2 26 26 ALA N N 15 . 1 2 26 26 ALA H H 1 0.834 0.001 . . . 27 ALA N . 27 ALA H 18423 1 22 . 1 2 27 27 ASP N N 15 . 1 2 27 27 ASP H H 1 0.811 0.009 . . . 28 ASP N . 28 ASP H 18423 1 23 . 1 2 28 28 GLU N N 15 . 1 2 28 28 GLU H H 1 0.807 0.003 . . . 29 GLU N . 29 GLU H 18423 1 24 . 1 2 29 29 ARG N N 15 . 1 2 29 29 ARG H H 1 0.827 0.007 . . . 30 ARG N . 30 ARG H 18423 1 25 . 1 2 30 30 VAL N N 15 . 1 2 30 30 VAL H H 1 0.813 0.008 . . . 31 VAL N . 31 VAL H 18423 1 26 . 1 2 31 31 ASN N N 15 . 1 2 31 31 ASN H H 1 0.821 0.002 . . . 32 ASN N . 32 ASN H 18423 1 27 . 1 2 32 32 ARG N N 15 . 1 2 32 32 ARG H H 1 0.804 0.002 . . . 33 ARG N . 33 ARG H 18423 1 28 . 1 2 33 33 PHE N N 15 . 1 2 33 33 PHE H H 1 0.814 0.010 . . . 34 PHE N . 34 PHE H 18423 1 29 . 1 2 34 34 PHE N N 15 . 1 2 34 34 PHE H H 1 0.804 0.017 . . . 35 PHE N . 35 PHE H 18423 1 30 . 1 2 35 35 VAL N N 15 . 1 2 35 35 VAL H H 1 0.795 0.002 . . . 36 VAL N . 36 VAL H 18423 1 31 . 1 2 39 39 MET N N 15 . 1 2 39 39 MET H H 1 0.821 0.004 . . . 40 MET N . 40 MET H 18423 1 32 . 1 2 40 40 ALA N N 15 . 1 2 40 40 ALA H H 1 0.816 0.005 . . . 41 ALA N . 41 ALA H 18423 1 33 . 1 2 43 43 LYS N N 15 . 1 2 43 43 LYS H H 1 0.824 0.012 . . . 44 LYS N . 44 LYS H 18423 1 34 . 1 2 44 44 GLN N N 15 . 1 2 44 44 GLN H H 1 0.824 0.007 . . . 45 GLN N . 45 GLN H 18423 1 35 . 1 2 45 45 HIS N N 15 . 1 2 45 45 HIS H H 1 0.804 0.009 . . . 46 HIS N . 46 HIS H 18423 1 36 . 1 2 46 46 GLN N N 15 . 1 2 46 46 GLN H H 1 0.813 0.001 . . . 47 GLN N . 47 GLN H 18423 1 37 . 1 2 47 47 LYS N N 15 . 1 2 47 47 LYS H H 1 0.827 0.018 . . . 48 LYS N . 48 LYS H 18423 1 38 . 1 2 48 48 ASP N N 15 . 1 2 48 48 ASP H H 1 0.825 0.009 . . . 49 ASP N . 49 ASP H 18423 1 39 . 1 2 49 49 PHE N N 15 . 1 2 49 49 PHE H H 1 0.829 0.008 . . . 50 PHE N . 50 PHE H 18423 1 40 . 1 2 50 50 MET N N 15 . 1 2 50 50 MET H H 1 0.819 0.002 . . . 51 MET N . 51 MET H 18423 1 41 . 1 2 51 51 THR N N 15 . 1 2 51 51 THR H H 1 0.824 0.008 . . . 52 THR N . 52 THR H 18423 1 42 . 1 2 52 52 TYR N N 15 . 1 2 52 52 TYR H H 1 0.814 0.007 . . . 53 TYR N . 53 TYR H 18423 1 43 . 1 2 53 53 ALA N N 15 . 1 2 53 53 ALA H H 1 0.824 0.002 . . . 54 ALA N . 54 ALA H 18423 1 44 . 1 2 54 54 PHE N N 15 . 1 2 54 54 PHE H H 1 0.810 0.004 . . . 55 PHE N . 55 PHE H 18423 1 45 . 1 2 55 55 GLY N N 15 . 1 2 55 55 GLY H H 1 0.831 0.001 . . . 56 GLY N . 56 GLY H 18423 1 46 . 1 2 56 56 GLY N N 15 . 1 2 56 56 GLY H H 1 0.825 0.006 . . . 57 GLY N . 57 GLY H 18423 1 47 . 1 2 57 57 THR N N 15 . 1 2 57 57 THR H H 1 0.809 0.002 . . . 58 THR N . 58 THR H 18423 1 48 . 1 2 59 59 ARG N N 15 . 1 2 59 59 ARG H H 1 0.690 0.002 . . . 60 ARG N . 60 ARG H 18423 1 49 . 1 2 60 60 PHE N N 15 . 1 2 60 60 PHE H H 1 0.707 0.007 . . . 61 PHE N . 61 PHE H 18423 1 50 . 1 2 63 63 ARG N N 15 . 1 2 63 63 ARG H H 1 0.763 0.006 . . . 64 ARG N . 64 ARG H 18423 1 51 . 1 2 64 64 SER N N 15 . 1 2 64 64 SER H H 1 0.799 0.002 . . . 65 SER N . 65 SER H 18423 1 52 . 1 2 65 65 MET N N 15 . 1 2 65 65 MET H H 1 0.820 0.006 . . . 66 MET N . 66 MET H 18423 1 53 . 1 2 66 66 ARG N N 15 . 1 2 66 66 ARG H H 1 0.808 0.011 . . . 67 ARG N . 67 ARG H 18423 1 54 . 1 2 67 67 ALA N N 15 . 1 2 67 67 ALA H H 1 0.801 0.006 . . . 68 ALA N . 68 ALA H 18423 1 55 . 1 2 68 68 ALA N N 15 . 1 2 68 68 ALA H H 1 0.809 0.007 . . . 69 ALA N . 69 ALA H 18423 1 56 . 1 2 70 70 GLN N N 15 . 1 2 70 70 GLN H H 1 0.805 0.006 . . . 71 GLN N . 71 GLN H 18423 1 57 . 1 2 71 71 ASP N N 15 . 1 2 71 71 ASP H H 1 0.811 0.007 . . . 72 ASP N . 72 ASP H 18423 1 58 . 1 2 72 72 LEU N N 15 . 1 2 72 72 LEU H H 1 0.800 0.002 . . . 73 LEU N . 73 LEU H 18423 1 59 . 1 2 73 73 VAL N N 15 . 1 2 73 73 VAL H H 1 0.814 0.008 . . . 74 VAL N . 74 VAL H 18423 1 60 . 1 2 76 76 ALA N N 15 . 1 2 76 76 ALA H H 1 0.813 0.006 . . . 77 ALA N . 77 ALA H 18423 1 61 . 1 2 77 77 GLY N N 15 . 1 2 77 77 GLY H H 1 0.809 0.003 . . . 78 GLY N . 78 GLY H 18423 1 62 . 1 2 79 79 THR N N 15 . 1 2 79 79 THR H H 1 0.819 0.004 . . . 80 THR N . 80 THR H 18423 1 63 . 1 2 80 80 ASP N N 15 . 1 2 80 80 ASP H H 1 0.820 0.007 . . . 81 ASP N . 81 ASP H 18423 1 64 . 1 2 81 81 VAL N N 15 . 1 2 81 81 VAL H H 1 0.803 0.003 . . . 82 VAL N . 82 VAL H 18423 1 65 . 1 2 82 82 HIS N N 15 . 1 2 82 82 HIS H H 1 0.820 0.007 . . . 83 HIS N . 83 HIS H 18423 1 66 . 1 2 83 83 PHE N N 15 . 1 2 83 83 PHE H H 1 0.806 0.029 . . . 84 PHE N . 84 PHE H 18423 1 67 . 1 2 84 84 ASP N N 15 . 1 2 84 84 ASP H H 1 0.814 0.006 . . . 85 ASP N . 85 ASP H 18423 1 68 . 1 2 88 88 GLU N N 15 . 1 2 88 88 GLU H H 1 0.821 0.008 . . . 89 GLU N . 89 GLU H 18423 1 69 . 1 2 89 89 ASN N N 15 . 1 2 89 89 ASN H H 1 0.813 0.004 . . . 90 ASN N . 90 ASN H 18423 1 70 . 1 2 90 90 LEU N N 15 . 1 2 90 90 LEU H H 1 0.821 0.001 . . . 91 LEU N . 91 LEU H 18423 1 71 . 1 2 91 91 VAL N N 15 . 1 2 91 91 VAL H H 1 0.816 0.010 . . . 92 VAL N . 92 VAL H 18423 1 72 . 1 2 92 92 LEU N N 15 . 1 2 92 92 LEU H H 1 0.816 0.010 . . . 93 LEU N . 93 LEU H 18423 1 73 . 1 2 93 93 THR N N 15 . 1 2 93 93 THR H H 1 0.819 0.009 . . . 94 THR N . 94 THR H 18423 1 74 . 1 2 95 95 GLN N N 15 . 1 2 95 95 GLN H H 1 0.810 0.001 . . . 96 GLN N . 96 GLN H 18423 1 75 . 1 2 96 96 GLU N N 15 . 1 2 96 96 GLU H H 1 0.821 0.008 . . . 97 GLU N . 97 GLU H 18423 1 76 . 1 2 97 97 LEU N N 15 . 1 2 97 97 LEU H H 1 0.798 0.009 . . . 98 LEU N . 98 LEU H 18423 1 77 . 1 2 98 98 ASN N N 15 . 1 2 98 98 ASN H H 1 0.804 0.004 . . . 99 ASN N . 99 ASN H 18423 1 78 . 1 2 100 100 SER N N 15 . 1 2 100 100 SER H H 1 0.790 0.004 . . . 101 SER N . 101 SER H 18423 1 79 . 1 2 101 101 GLN N N 15 . 1 2 101 101 GLN H H 1 0.814 0.003 . . . 102 GLN N . 102 GLN H 18423 1 80 . 1 2 102 102 ASP N N 15 . 1 2 102 102 ASP H H 1 0.809 0.003 . . . 103 ASP N . 103 ASP H 18423 1 81 . 1 2 104 104 ILE N N 15 . 1 2 104 104 ILE H H 1 0.813 0.004 . . . 105 ILE N . 105 ILE H 18423 1 82 . 1 2 105 105 ASP N N 15 . 1 2 105 105 ASP H H 1 0.810 0.004 . . . 106 ASP N . 106 ASP H 18423 1 83 . 1 2 107 107 VAL N N 15 . 1 2 107 107 VAL H H 1 0.808 0.002 . . . 108 VAL N . 108 VAL H 18423 1 84 . 1 2 108 108 VAL N N 15 . 1 2 108 108 VAL H H 1 0.812 0.007 . . . 109 VAL N . 109 VAL H 18423 1 85 . 1 2 109 109 THR N N 15 . 1 2 109 109 THR H H 1 0.815 0.004 . . . 110 THR N . 110 THR H 18423 1 86 . 1 2 114 114 VAL N N 15 . 1 2 114 114 VAL H H 1 0.768 0.008 . . . 115 VAL N . 115 VAL H 18423 1 87 . 1 2 115 115 GLN N N 15 . 1 2 115 115 GLN H H 1 0.768 0.009 . . . 116 GLN N . 116 GLN H 18423 1 88 . 1 2 116 116 HIS N N 15 . 1 2 116 116 HIS H H 1 0.816 0.004 . . . 117 HIS N . 117 HIS H 18423 1 89 . 1 2 117 117 ARG N N 15 . 1 2 117 117 ARG H H 1 0.826 0.007 . . . 118 ARG N . 118 ARG H 18423 1 90 . 1 2 118 118 ASN N N 15 . 1 2 118 118 ASN H H 1 0.816 0.006 . . . 119 ASN N . 119 ASN H 18423 1 91 . 1 2 119 119 ASP N N 15 . 1 2 119 119 ASP H H 1 0.826 0.010 . . . 120 ASP N . 120 ASP H 18423 1 92 . 1 2 120 120 VAL N N 15 . 1 2 120 120 VAL H H 1 0.845 0.015 . . . 121 VAL N . 121 VAL H 18423 1 93 . 1 2 123 123 ARG N N 15 . 1 2 123 123 ARG H H 1 0.818 0.010 . . . 124 ARG N . 124 ARG H 18423 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 18423 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type 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 11 '2D 15N R1' . . . 18423 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 2 2 2 SER N N 15 1.396 0.054 . . 3 SER N 18423 1 2 . 1 2 3 3 LEU N N 15 1.690 0.026 . . 4 LEU N 18423 1 3 . 1 2 4 4 TYR N N 15 1.685 0.004 . . 5 TYR N 18423 1 4 . 1 2 6 6 LYS N N 15 1.671 0.005 . . 7 LYS N 18423 1 5 . 1 2 7 7 LEU N N 15 1.635 0.006 . . 8 LEU N 18423 1 6 . 1 2 8 8 GLY N N 15 1.629 0.006 . . 9 GLY N 18423 1 7 . 1 2 9 9 GLY N N 15 1.709 0.010 . . 10 GLY N 18423 1 8 . 1 2 11 11 ALA N N 15 1.606 0.063 . . 12 ALA N 18423 1 9 . 1 2 12 12 ALA N N 15 1.567 0.023 . . 13 ALA N 18423 1 10 . 1 2 14 14 ASP N N 15 1.606 0.010 . . 15 ASP N 18423 1 11 . 1 2 15 15 LEU N N 15 1.555 0.008 . . 16 LEU N 18423 1 12 . 1 2 16 16 ALA N N 15 1.654 0.007 . . 17 ALA N 18423 1 13 . 1 2 17 17 VAL N N 15 1.598 0.004 . . 18 VAL N 18423 1 14 . 1 2 18 18 GLU N N 15 1.604 0.011 . . 19 GLU N 18423 1 15 . 1 2 19 19 LYS N N 15 1.609 0.006 . . 20 LYS N 18423 1 16 . 1 2 20 20 PHE N N 15 1.641 0.007 . . 21 PHE N 18423 1 17 . 1 2 21 21 TYR N N 15 1.621 0.007 . . 22 TYR N 18423 1 18 . 1 2 22 22 GLY N N 15 1.594 0.003 . . 23 GLY N 18423 1 19 . 1 2 23 23 LYS N N 15 1.597 0.013 . . 24 LYS N 18423 1 20 . 1 2 24 24 VAL N N 15 1.556 0.003 . . 25 VAL N 18423 1 21 . 1 2 25 25 LEU N N 15 1.598 0.007 . . 26 LEU N 18423 1 22 . 1 2 26 26 ALA N N 15 1.561 0.003 . . 27 ALA N 18423 1 23 . 1 2 27 27 ASP N N 15 1.566 0.012 . . 28 ASP N 18423 1 24 . 1 2 28 28 GLU N N 15 1.606 0.016 . . 29 GLU N 18423 1 25 . 1 2 29 29 ARG N N 15 1.638 0.011 . . 30 ARG N 18423 1 26 . 1 2 30 30 VAL N N 15 1.637 0.010 . . 31 VAL N 18423 1 27 . 1 2 31 31 ASN N N 15 1.705 0.014 . . 32 ASN N 18423 1 28 . 1 2 32 32 ARG N N 15 1.694 0.005 . . 33 ARG N 18423 1 29 . 1 2 33 33 PHE N N 15 1.679 0.018 . . 34 PHE N 18423 1 30 . 1 2 34 34 PHE N N 15 1.622 0.018 . . 35 PHE N 18423 1 31 . 1 2 35 35 VAL N N 15 1.593 0.008 . . 36 VAL N 18423 1 32 . 1 2 37 37 THR N N 15 1.485 0.011 . . 38 THR N 18423 1 33 . 1 2 39 39 MET N N 15 1.647 0.038 . . 40 MET N 18423 1 34 . 1 2 40 40 ALA N N 15 1.612 0.025 . . 41 ALA N 18423 1 35 . 1 2 43 43 LYS N N 15 1.653 0.004 . . 44 LYS N 18423 1 36 . 1 2 44 44 GLN N N 15 1.575 0.008 . . 45 GLN N 18423 1 37 . 1 2 45 45 HIS N N 15 1.616 0.008 . . 46 HIS N 18423 1 38 . 1 2 46 46 GLN N N 15 1.697 0.015 . . 47 GLN N 18423 1 39 . 1 2 47 47 LYS N N 15 1.654 0.011 . . 48 LYS N 18423 1 40 . 1 2 48 48 ASP N N 15 1.654 0.009 . . 49 ASP N 18423 1 41 . 1 2 49 49 PHE N N 15 1.674 0.006 . . 50 PHE N 18423 1 42 . 1 2 50 50 MET N N 15 1.701 0.005 . . 51 MET N 18423 1 43 . 1 2 51 51 THR N N 15 1.637 0.007 . . 52 THR N 18423 1 44 . 1 2 52 52 TYR N N 15 1.613 0.007 . . 53 TYR N 18423 1 45 . 1 2 53 53 ALA N N 15 1.718 0.011 . . 54 ALA N 18423 1 46 . 1 2 54 54 PHE N N 15 1.634 0.010 . . 55 PHE N 18423 1 47 . 1 2 55 55 GLY N N 15 1.635 0.009 . . 56 GLY N 18423 1 48 . 1 2 56 56 GLY N N 15 1.669 0.012 . . 57 GLY N 18423 1 49 . 1 2 57 57 THR N N 15 1.554 0.009 . . 58 THR N 18423 1 50 . 1 2 59 59 ARG N N 15 1.519 0.017 . . 60 ARG N 18423 1 51 . 1 2 60 60 PHE N N 15 1.573 0.067 . . 61 PHE N 18423 1 52 . 1 2 63 63 ARG N N 15 1.625 0.014 . . 64 ARG N 18423 1 53 . 1 2 64 64 SER N N 15 1.573 0.013 . . 65 SER N 18423 1 54 . 1 2 65 65 MET N N 15 1.711 0.038 . . 66 MET N 18423 1 55 . 1 2 66 66 ARG N N 15 1.618 0.006 . . 67 ARG N 18423 1 56 . 1 2 67 67 ALA N N 15 1.562 0.012 . . 68 ALA N 18423 1 57 . 1 2 68 68 ALA N N 15 1.591 0.003 . . 69 ALA N 18423 1 58 . 1 2 70 70 GLN N N 15 1.592 0.005 . . 71 GLN N 18423 1 59 . 1 2 71 71 ASP N N 15 1.664 0.019 . . 72 ASP N 18423 1 60 . 1 2 72 72 LEU N N 15 1.563 0.004 . . 73 LEU N 18423 1 61 . 1 2 73 73 VAL N N 15 1.641 0.007 . . 74 VAL N 18423 1 62 . 1 2 76 76 ALA N N 15 1.518 0.006 . . 77 ALA N 18423 1 63 . 1 2 77 77 GLY N N 15 1.537 0.010 . . 78 GLY N 18423 1 64 . 1 2 79 79 THR N N 15 1.564 0.014 . . 80 THR N 18423 1 65 . 1 2 80 80 ASP N N 15 1.614 0.013 . . 81 ASP N 18423 1 66 . 1 2 81 81 VAL N N 15 1.591 0.009 . . 82 VAL N 18423 1 67 . 1 2 82 82 HIS N N 15 1.631 0.027 . . 83 HIS N 18423 1 68 . 1 2 83 83 PHE N N 15 1.610 0.026 . . 84 PHE N 18423 1 69 . 1 2 84 84 ASP N N 15 1.601 0.014 . . 85 ASP N 18423 1 70 . 1 2 85 85 ALA N N 15 1.604 0.015 . . 86 ALA N 18423 1 71 . 1 2 86 86 ILE N N 15 1.566 0.008 . . 87 ILE N 18423 1 72 . 1 2 87 87 ALA N N 15 1.633 0.013 . . 88 ALA N 18423 1 73 . 1 2 88 88 GLU N N 15 1.568 0.009 . . 89 GLU N 18423 1 74 . 1 2 89 89 ASN N N 15 1.585 0.009 . . 90 ASN N 18423 1 75 . 1 2 90 90 LEU N N 15 1.670 0.004 . . 91 LEU N 18423 1 76 . 1 2 91 91 VAL N N 15 1.594 0.006 . . 92 VAL N 18423 1 77 . 1 2 92 92 LEU N N 15 1.617 0.002 . . 93 LEU N 18423 1 78 . 1 2 93 93 THR N N 15 1.603 0.009 . . 94 THR N 18423 1 79 . 1 2 95 95 GLN N N 15 1.588 0.003 . . 96 GLN N 18423 1 80 . 1 2 96 96 GLU N N 15 1.597 0.005 . . 97 GLU N 18423 1 81 . 1 2 97 97 LEU N N 15 1.541 0.007 . . 98 LEU N 18423 1 82 . 1 2 98 98 ASN N N 15 1.551 0.009 . . 99 ASN N 18423 1 83 . 1 2 99 99 VAL N N 15 1.562 0.004 . . 100 VAL N 18423 1 84 . 1 2 100 100 SER N N 15 1.560 0.006 . . 101 SER N 18423 1 85 . 1 2 101 101 GLN N N 15 1.646 0.063 . . 102 GLN N 18423 1 86 . 1 2 102 102 ASP N N 15 1.610 0.010 . . 103 ASP N 18423 1 87 . 1 2 104 104 ILE N N 15 1.601 0.004 . . 105 ILE N 18423 1 88 . 1 2 105 105 ASP N N 15 1.597 0.007 . . 106 ASP N 18423 1 89 . 1 2 107 107 VAL N N 15 1.611 0.009 . . 108 VAL N 18423 1 90 . 1 2 108 108 VAL N N 15 1.635 0.012 . . 109 VAL N 18423 1 91 . 1 2 109 109 THR N N 15 1.601 0.009 . . 110 THR N 18423 1 92 . 1 2 110 110 ILE N N 15 1.619 0.014 . . 111 ILE N 18423 1 93 . 1 2 112 112 GLY N N 15 1.544 0.006 . . 113 GLY N 18423 1 94 . 1 2 113 113 SER N N 15 1.559 0.009 . . 114 SER N 18423 1 95 . 1 2 114 114 VAL N N 15 1.613 0.021 . . 115 VAL N 18423 1 96 . 1 2 115 115 GLN N N 15 1.573 0.017 . . 116 GLN N 18423 1 97 . 1 2 116 116 HIS N N 15 1.640 0.016 . . 117 HIS N 18423 1 98 . 1 2 117 117 ARG N N 15 1.657 0.010 . . 118 ARG N 18423 1 99 . 1 2 118 118 ASN N N 15 1.589 0.006 . . 119 ASN N 18423 1 100 . 1 2 119 119 ASP N N 15 1.553 0.011 . . 120 ASP N 18423 1 101 . 1 2 120 120 VAL N N 15 1.578 0.011 . . 121 VAL N 18423 1 102 . 1 2 121 121 LEU N N 15 1.587 0.007 . . 122 LEU N 18423 1 103 . 1 2 123 123 ARG N N 15 1.582 0.007 . . 124 ARG N 18423 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 18423 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method '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 12 '2D 15N R2' . . . 18423 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 2 2 2 SER N N 15 7.8739 0.2924 . . . . 3 SER N 18423 1 2 . 1 2 3 3 LEU N N 15 8.9898 0.1525 . . . . 4 LEU N 18423 1 3 . 1 2 4 4 TYR N N 15 9.2919 0.1379 . . . . 5 TYR N 18423 1 4 . 1 2 6 6 LYS N N 15 8.9655 0.139 . . . . 7 LYS N 18423 1 5 . 1 2 7 7 LEU N N 15 9.5954 0.1233 . . . . 8 LEU N 18423 1 6 . 1 2 8 8 GLY N N 15 8.8803 0.1143 . . . . 9 GLY N 18423 1 7 . 1 2 9 9 GLY N N 15 9.0246 0.1723 . . . . 10 GLY N 18423 1 8 . 1 2 11 11 ALA N N 15 9.7944 0.2649 . . . . 12 ALA N 18423 1 9 . 1 2 12 12 ALA N N 15 9.307 0.2092 . . . . 13 ALA N 18423 1 10 . 1 2 14 14 ASP N N 15 10.0159 0.1254 . . . . 15 ASP N 18423 1 11 . 1 2 15 15 LEU N N 15 9.7027 0.1409 . . . . 16 LEU N 18423 1 12 . 1 2 16 16 ALA N N 15 9.6216 0.1424 . . . . 17 ALA N 18423 1 13 . 1 2 17 17 VAL N N 15 10.0892 0.1351 . . . . 18 VAL N 18423 1 14 . 1 2 18 18 GLU N N 15 9.8423 0.1905 . . . . 19 GLU N 18423 1 15 . 1 2 19 19 LYS N N 15 9.5455 0.138 . . . . 20 LYS N 18423 1 16 . 1 2 20 20 PHE N N 15 9.3769 0.1687 . . . . 21 PHE N 18423 1 17 . 1 2 21 21 TYR N N 15 9.9716 0.1447 . . . . 22 TYR N 18423 1 18 . 1 2 22 22 GLY N N 15 9.4077 0.0998 . . . . 23 GLY N 18423 1 19 . 1 2 23 23 LYS N N 15 9.2026 0.1931 . . . . 24 LYS N 18423 1 20 . 1 2 24 24 VAL N N 15 9.2168 0.1624 . . . . 25 VAL N 18423 1 21 . 1 2 25 25 LEU N N 15 9.9652 0.1301 . . . . 26 LEU N 18423 1 22 . 1 2 26 26 ALA N N 15 9.6739 0.1153 . . . . 27 ALA N 18423 1 23 . 1 2 27 27 ASP N N 15 8.5775 0.1836 . . . . 28 ASP N 18423 1 24 . 1 2 28 28 GLU N N 15 9.0225 0.2983 . . . . 29 GLU N 18423 1 25 . 1 2 29 29 ARG N N 15 10.0644 0.202 . . . . 30 ARG N 18423 1 26 . 1 2 30 30 VAL N N 15 9.2769 0.2699 . . . . 31 VAL N 18423 1 27 . 1 2 31 31 ASN N N 15 8.9582 0.2145 . . . . 32 ASN N 18423 1 28 . 1 2 32 32 ARG N N 15 8.9576 0.1407 . . . . 33 ARG N 18423 1 29 . 1 2 33 33 PHE N N 15 9.5498 0.1468 . . . . 34 PHE N 18423 1 30 . 1 2 34 34 PHE N N 15 9.1375 0.1387 . . . . 35 PHE N 18423 1 31 . 1 2 35 35 VAL N N 15 10.8815 0.1475 . . . . 36 VAL N 18423 1 32 . 1 2 37 37 THR N N 15 8.98 0.2525 . . . . 38 THR N 18423 1 33 . 1 2 39 39 MET N N 15 9.2155 0.3419 . . . . 40 MET N 18423 1 34 . 1 2 40 40 ALA N N 15 8.9241 0.1689 . . . . 41 ALA N 18423 1 35 . 1 2 43 43 LYS N N 15 9.4904 0.1214 . . . . 44 LYS N 18423 1 36 . 1 2 44 44 GLN N N 15 9.3578 0.1113 . . . . 45 GLN N 18423 1 37 . 1 2 45 45 HIS N N 15 9.8695 0.1406 . . . . 46 HIS N 18423 1 38 . 1 2 46 46 GLN N N 15 9.5363 0.1762 . . . . 47 GLN N 18423 1 39 . 1 2 48 48 ASP N N 15 9.277 0.2219 . . . . 49 ASP N 18423 1 40 . 1 2 49 49 PHE N N 15 9.3531 0.1114 . . . . 50 PHE N 18423 1 41 . 1 2 50 50 MET N N 15 9.568 0.1454 . . . . 51 MET N 18423 1 42 . 1 2 51 51 THR N N 15 9.4345 0.1406 . . . . 52 THR N 18423 1 43 . 1 2 52 52 TYR N N 15 9.3597 0.1571 . . . . 53 TYR N 18423 1 44 . 1 2 53 53 ALA N N 15 9.6929 0.1239 . . . . 54 ALA N 18423 1 45 . 1 2 54 54 PHE N N 15 8.9623 0.1579 . . . . 55 PHE N 18423 1 46 . 1 2 55 55 GLY N N 15 9.8385 0.1856 . . . . 56 GLY N 18423 1 47 . 1 2 56 56 GLY N N 15 9.6421 0.207 . . . . 57 GLY N 18423 1 48 . 1 2 57 57 THR N N 15 8.4261 0.1621 . . . . 58 THR N 18423 1 49 . 1 2 59 59 ARG N N 15 8.0966 0.213 . . . . 60 ARG N 18423 1 50 . 1 2 60 60 PHE N N 15 8.2677 0.1699 . . . . 61 PHE N 18423 1 51 . 1 2 63 63 ARG N N 15 8.0947 0.2253 . . . . 64 ARG N 18423 1 52 . 1 2 64 64 SER N N 15 8.9351 0.2087 . . . . 65 SER N 18423 1 53 . 1 2 65 65 MET N N 15 9.7251 0.194 . . . . 66 MET N 18423 1 54 . 1 2 67 67 ALA N N 15 9.03 0.1956 . . . . 68 ALA N 18423 1 55 . 1 2 68 68 ALA N N 15 9.5733 0.1691 . . . . 69 ALA N 18423 1 56 . 1 2 70 70 GLN N N 15 8.9222 0.1213 . . . . 71 GLN N 18423 1 57 . 1 2 71 71 ASP N N 15 9.4866 0.1606 . . . . 72 ASP N 18423 1 58 . 1 2 72 72 LEU N N 15 9.6166 0.1079 . . . . 73 LEU N 18423 1 59 . 1 2 73 73 VAL N N 15 9.1002 0.2076 . . . . 74 VAL N 18423 1 60 . 1 2 76 76 ALA N N 15 8.4905 0.1291 . . . . 77 ALA N 18423 1 61 . 1 2 77 77 GLY N N 15 8.0974 0.1821 . . . . 78 GLY N 18423 1 62 . 1 2 79 79 THR N N 15 9.2236 0.0905 . . . . 80 THR N 18423 1 63 . 1 2 80 80 ASP N N 15 9.4164 0.2876 . . . . 81 ASP N 18423 1 64 . 1 2 81 81 VAL N N 15 9.7287 0.1569 . . . . 82 VAL N 18423 1 65 . 1 2 82 82 HIS N N 15 9.3633 0.2673 . . . . 83 HIS N 18423 1 66 . 1 2 83 83 PHE N N 15 9.4245 0.1859 . . . . 84 PHE N 18423 1 67 . 1 2 84 84 ASP N N 15 9.6829 0.2045 . . . . 85 ASP N 18423 1 68 . 1 2 85 85 ALA N N 15 9.3146 0.2198 . . . . 86 ALA N 18423 1 69 . 1 2 86 86 ILE N N 15 9.0597 0.2699 . . . . 87 ILE N 18423 1 70 . 1 2 87 87 ALA N N 15 9.3735 0.2927 . . . . 88 ALA N 18423 1 71 . 1 2 88 88 GLU N N 15 9.9538 0.1546 . . . . 89 GLU N 18423 1 72 . 1 2 89 89 ASN N N 15 9.8267 0.1519 . . . . 90 ASN N 18423 1 73 . 1 2 90 90 LEU N N 15 9.6022 0.1046 . . . . 91 LEU N 18423 1 74 . 1 2 91 91 VAL N N 15 9.4423 0.1486 . . . . 92 VAL N 18423 1 75 . 1 2 92 92 LEU N N 15 9.9991 0.1124 . . . . 93 LEU N 18423 1 76 . 1 2 93 93 THR N N 15 9.5865 0.1231 . . . . 94 THR N 18423 1 77 . 1 2 95 95 GLN N N 15 9.9565 0.1495 . . . . 96 GLN N 18423 1 78 . 1 2 96 96 GLU N N 15 9.3353 0.1467 . . . . 97 GLU N 18423 1 79 . 1 2 97 97 LEU N N 15 9.0322 0.1441 . . . . 98 LEU N 18423 1 80 . 1 2 98 98 ASN N N 15 9.6048 0.1014 . . . . 99 ASN N 18423 1 81 . 1 2 99 99 VAL N N 15 9.5507 0.1236 . . . . 100 VAL N 18423 1 82 . 1 2 100 100 SER N N 15 8.4686 0.15 . . . . 101 SER N 18423 1 83 . 1 2 101 101 GLN N N 15 9.1068 0.1754 . . . . 102 GLN N 18423 1 84 . 1 2 102 102 ASP N N 15 9.443 0.1596 . . . . 103 ASP N 18423 1 85 . 1 2 104 104 ILE N N 15 9.1866 0.1395 . . . . 105 ILE N 18423 1 86 . 1 2 105 105 ASP N N 15 9.6739 0.1703 . . . . 106 ASP N 18423 1 87 . 1 2 107 107 VAL N N 15 9.47 0.1537 . . . . 108 VAL N 18423 1 88 . 1 2 108 108 VAL N N 15 9.5544 0.1493 . . . . 109 VAL N 18423 1 89 . 1 2 109 109 THR N N 15 10.2368 0.14 . . . . 110 THR N 18423 1 90 . 1 2 110 110 ILE N N 15 9.0726 0.225 . . . . 111 ILE N 18423 1 91 . 1 2 112 112 GLY N N 15 9.0131 0.093 . . . . 113 GLY N 18423 1 92 . 1 2 113 113 SER N N 15 8.6029 0.1178 . . . . 114 SER N 18423 1 93 . 1 2 114 114 VAL N N 15 9.1251 0.2244 . . . . 115 VAL N 18423 1 94 . 1 2 115 115 GLN N N 15 9.5255 0.1672 . . . . 116 GLN N 18423 1 95 . 1 2 116 116 HIS N N 15 9.4858 0.2301 . . . . 117 HIS N 18423 1 96 . 1 2 117 117 ARG N N 15 9.6192 0.2073 . . . . 118 ARG N 18423 1 97 . 1 2 118 118 ASN N N 15 9.8254 0.1398 . . . . 119 ASN N 18423 1 98 . 1 2 119 119 ASP N N 15 9.3012 0.1847 . . . . 120 ASP N 18423 1 99 . 1 2 120 120 VAL N N 15 9.2791 0.3062 . . . . 121 VAL N 18423 1 100 . 1 2 121 121 LEU N N 15 9.6305 0.1383 . . . . 122 LEU N 18423 1 101 . 1 2 123 123 ARG N N 15 9.1857 0.1438 . . . . 124 ARG N 18423 1 stop_ save_