data_15594 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15594 _Entry.Title ; Rapid Measurement of Pseudocontact Shifts in Paramagnetic Proteins by GFT NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'This deposition contains all assignments of calbindin with Yb3+.' _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 'Ravi Pratap' Barnwal . . . 15594 2 'Ashok K' Rout . . . 15594 3 'Kandala VR' Chary . . . 15594 4 HS Atreya . . . 15594 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15594 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 15594 '15N chemical shifts' 52 15594 '1H chemical shifts' 89 15594 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 . . 2008-03-12 2007-12-13 update author 'update residue 34 as THR' 15594 1 . . 2008-02-11 2007-12-13 original author 'original release' 15594 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6699 'La3+ monosubstituted calbindin D9k' 15594 PDB 2BCA . 15594 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15594 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Rapid Measurement of Pseudocontact Shifts in Paramagnetic Proteins by GFT NMR Spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Open Mag. Res. J.' _Citation.Journal_name_full 'The Open Magnetic Resonance Journal' _Citation.Journal_volume 1 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 16 _Citation.Page_last 28 _Citation.Year 2008 _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 'Ravi Pratap' Barnwal . . . 15594 1 2 'Ashok K' Rout . . . 15594 1 3 'Kandala VR' Chary . . . 15594 1 4 HS Atreya . . . 15594 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GFT NMR' 15594 1 'pseudo-contact shifts' 15594 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15594 _Assembly.ID 1 _Assembly.Name 'calbindin with Yb3+' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'sub unit 1' 1 $calbindin_in_presence_of_Yb3+ A . yes native no no . . . 15594 1 2 CA 2 $CA B . no . . no . . . 15594 1 3 YB 3 $YB C . no . . no . . . 15594 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calbindin_in_presence_of_Yb3+ _Entity.Sf_category entity _Entity.Sf_framecode calbindin_in_presence_of_Yb3+ _Entity.Entry_ID 15594 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name calbindin_in_presence_of_Yb3+ _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 ; KSPEELKGIFEKYAAKEGDP NQLSKEELKLLLQTEFPSLL KGMSTLDELFEELDKNGDGE VSFEEFQVLVKKISQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _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 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16340 . Calbindin_D9K . . . . . 100.00 76 98.67 98.67 1.15e-40 . . . . 15594 1 2 no BMRB 16758 . calbindin . . . . . 100.00 75 97.33 97.33 1.63e-39 . . . . 15594 1 3 no BMRB 247 . calbindin . . . . . 100.00 76 98.67 98.67 1.31e-40 . . . . 15594 1 4 no BMRB 325 . calbindin . . . . . 100.00 76 98.67 98.67 1.31e-40 . . . . 15594 1 5 no BMRB 326 . calbindin . . . . . 100.00 76 98.67 98.67 1.15e-40 . . . . 15594 1 6 no BMRB 327 . calbindin . . . . . 100.00 76 98.67 98.67 1.15e-40 . . . . 15594 1 7 no BMRB 4581 . "CALBINDIN D9K" . . . . . 100.00 75 98.67 98.67 6.04e-41 . . . . 15594 1 8 no PDB 1B1G . "Solvated Refinement Of Ca-Loaded Calbindin D9k" . . . . . 100.00 75 98.67 98.67 1.47e-40 . . . . 15594 1 9 no PDB 1BOC . "The Solution Structures Of Mutant Calbindin D9k's, As Determined By Nmr, Show That The Calcium Binding Site Can Adopt Different" . . . . . 100.00 76 97.33 97.33 1.53e-39 . . . . 15594 1 10 no PDB 1CDN . "Solution Structure Of (Cd2+)1-Calbindin D9k Reveals Details Of The Stepwise Structural Changes Along The Apo--> (Ca2+) Ii1--> (" . . . . . 100.00 76 98.67 98.67 1.15e-40 . . . . 15594 1 11 no PDB 1CLB . "Determination Of The Solution Structure Of Apo Calbindin D9k By Nmr Spectroscopy" . . . . . 100.00 76 98.67 98.67 1.15e-40 . . . . 15594 1 12 no PDB 1D1O . "Cooperativity In Ef-Hand Ca2+-Binding Proteins: Evidence Of Site-Site Communication From Binding-Induced Changes In Structure A" . . . . . 100.00 75 98.67 98.67 6.04e-41 . . . . 15594 1 13 no PDB 1HT9 . "Domain Swapping Ef-Hands" . . . . . 100.00 76 98.67 98.67 2.68e-41 . . . . 15594 1 14 no PDB 1IG5 . "Bovine Calbindin D9k Binding Mg2+" . . . . . 100.00 75 98.67 98.67 1.44e-40 . . . . 15594 1 15 no PDB 1IGV . "Bovine Calbindin D9k Binding Mn2+" . . . . . 100.00 75 98.67 98.67 1.44e-40 . . . . 15594 1 16 no PDB 1KCY . "Nmr Solution Structure Of Apo Calbindin D9k (F36g + P43m Mutant)" . . . . . 100.00 75 98.67 98.67 1.20e-40 . . . . 15594 1 17 no PDB 1KQV . "Family Of Nmr Solution Structures Of Ca Ln Calbindin D9k" . . . . . 100.00 79 100.00 100.00 3.77e-42 . . . . 15594 1 18 no PDB 1KSM . "Average Nmr Solution Structure Of Ca Ln Calbindin D9k" . . . . . 100.00 79 100.00 100.00 3.77e-42 . . . . 15594 1 19 no PDB 1N65 . "Family Of Nmr Solution Structures Of Ca Ce Calbindin D9k In Denaturating Conditions" . . . . . 100.00 75 100.00 100.00 6.15e-42 . . . . 15594 1 20 no PDB 2BCA . "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" . . . . . 100.00 76 98.67 98.67 1.15e-40 . . . . 15594 1 21 no PDB 2BCB . "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" . . . . . 100.00 75 98.67 98.67 1.47e-40 . . . . 15594 1 22 no PDB 2MAZ . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Bovine Apo Calbindin" . . . . . 100.00 75 100.00 100.00 6.15e-42 . . . . 15594 1 23 no PDB 3ICB . "The Refined Structure Of Vitamin D-Dependent Calcium- Binding Protein From Bovine Intestine. Molecular Details, Ion Binding, An" . . . . . 100.00 75 98.67 98.67 1.44e-40 . . . . 15594 1 24 no PDB 4ICB . "Proline Cis-trans Isomers In Calbindin D9k Observed By X-ray Crystallography" . . . . . 100.00 76 98.67 98.67 1.31e-40 . . . . 15594 1 25 no GB AAA30420 . "calcium-binding protein [Bos taurus]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 26 no GB AAA72542 . "intestinal calcium binding protein (ICaBP), minor A form [synthetic construct]" . . . . . 100.00 76 98.67 98.67 1.31e-40 . . . . 15594 1 27 no GB AAI18481 . "S100 calcium binding protein G [Bos taurus]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 28 no GB ADO85633 . "calbindin D9K [Ovis aries]" . . . . . 53.33 40 97.50 97.50 4.60e-08 . . . . 15594 1 29 no PRF 0707237A:PDB=3ICB . "protein,Ca binding" . . . . . 100.00 75 98.67 98.67 1.44e-40 . . . . 15594 1 30 no REF NP_776682 . "protein S100-G [Bos taurus]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 31 no REF XP_004021986 . "PREDICTED: protein S100-G [Ovis aries]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 32 no REF XP_005701114 . "PREDICTED: protein S100-G [Capra hircus]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 33 no REF XP_005888771 . "PREDICTED: protein S100-G [Bos mutus]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 34 no REF XP_005982038 . "PREDICTED: protein S100-G [Pantholops hodgsonii]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 35 no SP P02633 . "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 1 36 no TPG DAA12577 . "TPA: protein S100-G [Bos taurus]" . . . . . 100.00 79 98.67 98.67 8.64e-41 . . . . 15594 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 . LYS . 15594 1 2 . SER . 15594 1 3 . PRO . 15594 1 4 . GLU . 15594 1 5 . GLU . 15594 1 6 . LEU . 15594 1 7 . LYS . 15594 1 8 . GLY . 15594 1 9 . ILE . 15594 1 10 . PHE . 15594 1 11 . GLU . 15594 1 12 . LYS . 15594 1 13 . TYR . 15594 1 14 . ALA . 15594 1 15 . ALA . 15594 1 16 . LYS . 15594 1 17 . GLU . 15594 1 18 . GLY . 15594 1 19 . ASP . 15594 1 20 . PRO . 15594 1 21 . ASN . 15594 1 22 . GLN . 15594 1 23 . LEU . 15594 1 24 . SER . 15594 1 25 . LYS . 15594 1 26 . GLU . 15594 1 27 . GLU . 15594 1 28 . LEU . 15594 1 29 . LYS . 15594 1 30 . LEU . 15594 1 31 . LEU . 15594 1 32 . LEU . 15594 1 33 . GLN . 15594 1 34 . THR . 15594 1 35 . GLU . 15594 1 36 . PHE . 15594 1 37 . PRO . 15594 1 38 . SER . 15594 1 39 . LEU . 15594 1 40 . LEU . 15594 1 41 . LYS . 15594 1 42 . GLY . 15594 1 43 . MET . 15594 1 44 . SER . 15594 1 45 . THR . 15594 1 46 . LEU . 15594 1 47 . ASP . 15594 1 48 . GLU . 15594 1 49 . LEU . 15594 1 50 . PHE . 15594 1 51 . GLU . 15594 1 52 . GLU . 15594 1 53 . LEU . 15594 1 54 . ASP . 15594 1 55 . LYS . 15594 1 56 . ASN . 15594 1 57 . GLY . 15594 1 58 . ASP . 15594 1 59 . GLY . 15594 1 60 . GLU . 15594 1 61 . VAL . 15594 1 62 . SER . 15594 1 63 . PHE . 15594 1 64 . GLU . 15594 1 65 . GLU . 15594 1 66 . PHE . 15594 1 67 . GLN . 15594 1 68 . VAL . 15594 1 69 . LEU . 15594 1 70 . VAL . 15594 1 71 . LYS . 15594 1 72 . LYS . 15594 1 73 . ILE . 15594 1 74 . SER . 15594 1 75 . GLN . 15594 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 15594 1 . SER 2 2 15594 1 . PRO 3 3 15594 1 . GLU 4 4 15594 1 . GLU 5 5 15594 1 . LEU 6 6 15594 1 . LYS 7 7 15594 1 . GLY 8 8 15594 1 . ILE 9 9 15594 1 . PHE 10 10 15594 1 . GLU 11 11 15594 1 . LYS 12 12 15594 1 . TYR 13 13 15594 1 . ALA 14 14 15594 1 . ALA 15 15 15594 1 . LYS 16 16 15594 1 . GLU 17 17 15594 1 . GLY 18 18 15594 1 . ASP 19 19 15594 1 . PRO 20 20 15594 1 . ASN 21 21 15594 1 . GLN 22 22 15594 1 . LEU 23 23 15594 1 . SER 24 24 15594 1 . LYS 25 25 15594 1 . GLU 26 26 15594 1 . GLU 27 27 15594 1 . LEU 28 28 15594 1 . LYS 29 29 15594 1 . LEU 30 30 15594 1 . LEU 31 31 15594 1 . LEU 32 32 15594 1 . GLN 33 33 15594 1 . THR 34 34 15594 1 . GLU 35 35 15594 1 . PHE 36 36 15594 1 . PRO 37 37 15594 1 . SER 38 38 15594 1 . LEU 39 39 15594 1 . LEU 40 40 15594 1 . LYS 41 41 15594 1 . GLY 42 42 15594 1 . MET 43 43 15594 1 . SER 44 44 15594 1 . THR 45 45 15594 1 . LEU 46 46 15594 1 . ASP 47 47 15594 1 . GLU 48 48 15594 1 . LEU 49 49 15594 1 . PHE 50 50 15594 1 . GLU 51 51 15594 1 . GLU 52 52 15594 1 . LEU 53 53 15594 1 . ASP 54 54 15594 1 . LYS 55 55 15594 1 . ASN 56 56 15594 1 . GLY 57 57 15594 1 . ASP 58 58 15594 1 . GLY 59 59 15594 1 . GLU 60 60 15594 1 . VAL 61 61 15594 1 . SER 62 62 15594 1 . PHE 63 63 15594 1 . GLU 64 64 15594 1 . GLU 65 65 15594 1 . PHE 66 66 15594 1 . GLN 67 67 15594 1 . VAL 68 68 15594 1 . LEU 69 69 15594 1 . VAL 70 70 15594 1 . LYS 71 71 15594 1 . LYS 72 72 15594 1 . ILE 73 73 15594 1 . SER 74 74 15594 1 . GLN 75 75 15594 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15594 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 15594 2 stop_ save_ save_YB _Entity.Sf_category entity _Entity.Sf_framecode YB _Entity.Entry_ID 15594 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name YB _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID YB _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . YB . 15594 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 15594 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $calbindin_in_presence_of_Yb3+ . 562 plasmid . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15594 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 15594 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $calbindin_in_presence_of_Yb3+ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . NA . . . . . . 15594 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 15594 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 20 19:28:44 2007 ; _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 [Ca++] SMILES_CANONICAL CACTVS 2.87 15594 CA [Ca+2] SMILES OpenEye/OEToolkits 1.4.2 15594 CA [Ca+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15594 CA InChI=1/Ca/q+2 INCHI InChi 1 15594 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'calcium(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15594 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . N . 2 . . . . no no . . . . . . . . . . . . . . . 15594 CA stop_ save_ save_chem_comp_YB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_YB _Chem_comp.Entry_ID 15594 _Chem_comp.ID YB _Chem_comp.Provenance . _Chem_comp.Name 'YTTERBIUM (III) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code YB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Yb _Chem_comp.Formula_weight 173.040 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:44:53 2007 ; _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 InChI=1/Yb/q+3 INCHI InChi 1 15594 YB [Yb+3] SMILES OpenEye/OEToolkits 1.4.2 15594 YB [Yb+3] SMILES_CANONICAL CACTVS 2.87 15594 YB [Yb+3] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15594 YB 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 'ytterbium(+3) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15594 YB 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 YB . YB . . YB . N . 3 . . . . no no . . . . . . . . . . . . . . . 15594 YB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15594 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O; The lingad Ca:Yb ration has been used 1:1 for the work.' _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 'sub unit 1' '[U-98% 13C; U-98% 15N]' . . 1 $calbindin_in_presence_of_Yb3+ . . 1.6 . . mM . . . . 15594 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15594 1 3 H2O . . . . . . . 90 . . % . . . . 15594 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15594 _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 pH 6.0 . pH 15594 1 pressure 1 . atm 15594 1 temperature 298 . K 15594 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15594 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15594 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15594 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15594 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15594 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15594 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 15594 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15594 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15594 _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 . 500 . . . 15594 1 2 spectrometer_1 Varian INOVA . 600 . . . 15594 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 15594 _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 . . . . . . . . . . . . . . . . 15594 1 2 'GFT HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15594 1 3 'GFT HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15594 1 4 'GFT CB(CACO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15594 1 5 'GFT HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15594 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 15594 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15594 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15594 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15594 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 15594 _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' . . . 15594 1 2 'GFT HNCO' . . . 15594 1 3 'GFT HN(CO)CA' . . . 15594 1 4 'GFT CB(CACO)NH' . . . 15594 1 5 'GFT HNHA' . . . 15594 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS H H 1 8.75 0.05 . 1 . . . . 1 LYS HN . 15594 1 2 . 1 1 1 1 LYS C C 13 173.78 0.05 . 1 . . . . 1 LYS C . 15594 1 3 . 1 1 1 1 LYS CA C 13 54.99 0.05 . 1 . . . . 1 LYS CA . 15594 1 4 . 1 1 1 1 LYS CB C 13 34.47 0.05 . 1 . . . . 1 LYS CB . 15594 1 5 . 1 1 1 1 LYS N N 15 123.83 0.05 . 1 . . . . 1 LYS N . 15594 1 6 . 1 1 2 2 SER H H 1 9.01 0.05 . 1 . . . . 2 SER HN . 15594 1 7 . 1 1 2 2 SER HA H 1 4.68 0.05 . 1 . . . . 2 SER HA . 15594 1 8 . 1 1 2 2 SER N N 15 119.39 0.05 . 1 . . . . 2 SER N . 15594 1 9 . 1 1 3 3 PRO C C 13 177.63 0.05 . 1 . . . . 3 PRO C . 15594 1 10 . 1 1 3 3 PRO CA C 13 65 0.05 . 1 . . . . 3 PRO CA . 15594 1 11 . 1 1 3 3 PRO CB C 13 31.79 0.05 . 1 . . . . 3 PRO CB . 15594 1 12 . 1 1 4 4 GLU H H 1 8.60 0.05 . 1 . . . . 4 GLU HN . 15594 1 13 . 1 1 4 4 GLU HA H 1 3.90 0.05 . 1 . . . . 4 GLU HA . 15594 1 14 . 1 1 4 4 GLU C C 13 177.91 0.05 . 1 . . . . 4 GLU C . 15594 1 15 . 1 1 4 4 GLU CB C 13 28.98 0.05 . 1 . . . . 4 GLU CB . 15594 1 16 . 1 1 4 4 GLU N N 15 117.75 0.05 . 1 . . . . 4 GLU N . 15594 1 17 . 1 1 5 5 GLU H H 1 7.98 0.05 . 1 . . . . 5 GLU HN . 15594 1 18 . 1 1 5 5 GLU HA H 1 4.17 0.05 . 1 . . . . 5 GLU HA . 15594 1 19 . 1 1 5 5 GLU C C 13 178.29 0.05 . 1 . . . . 5 GLU C . 15594 1 20 . 1 1 5 5 GLU CA C 13 58.14 0.05 . 1 . . . . 5 GLU CA . 15594 1 21 . 1 1 5 5 GLU CB C 13 30.45 0.05 . 1 . . . . 5 GLU CB . 15594 1 22 . 1 1 5 5 GLU N N 15 121.89 0.05 . 1 . . . . 5 GLU N . 15594 1 23 . 1 1 6 6 LEU H H 1 8.45 0.05 . 1 . . . . 6 LEU HN . 15594 1 24 . 1 1 6 6 LEU HA H 1 4.31 0.05 . 1 . . . . 6 LEU HA . 15594 1 25 . 1 1 6 6 LEU C C 13 176.66 0.05 . 1 . . . . 6 LEU C . 15594 1 26 . 1 1 6 6 LEU CA C 13 57.31 0.05 . 1 . . . . 6 LEU CA . 15594 1 27 . 1 1 6 6 LEU CB C 13 42.09 0.05 . 1 . . . . 6 LEU CB . 15594 1 28 . 1 1 6 6 LEU N N 15 120.25 0.05 . 1 . . . . 6 LEU N . 15594 1 29 . 1 1 7 7 LYS H H 1 8.10 0.05 . 1 . . . . 7 LYS HN . 15594 1 30 . 1 1 7 7 LYS HA H 1 3.76 0.05 . 1 . . . . 7 LYS HA . 15594 1 31 . 1 1 7 7 LYS C C 13 176.16 0.05 . 1 . . . . 7 LYS C . 15594 1 32 . 1 1 7 7 LYS CA C 13 59.11 0.05 . 1 . . . . 7 LYS CA . 15594 1 33 . 1 1 7 7 LYS CB C 13 32.11 0.05 . 1 . . . . 7 LYS CB . 15594 1 34 . 1 1 7 7 LYS N N 15 120.96 0.05 . 1 . . . . 7 LYS N . 15594 1 35 . 1 1 8 8 GLY H H 1 7.86 0.05 . 1 . . . . 8 GLY HN . 15594 1 36 . 1 1 8 8 GLY HA2 H 1 3.97 0.05 . 1 . . . . 8 GLY HA . 15594 1 37 . 1 1 8 8 GLY HA3 H 1 3.97 0.05 . 1 . . . . 8 GLY HA . 15594 1 38 . 1 1 8 8 GLY C C 13 175.52 0.05 . 1 . . . . 8 GLY C . 15594 1 39 . 1 1 8 8 GLY CA C 13 46.49 0.05 . 1 . . . . 8 GLY CA . 15594 1 40 . 1 1 8 8 GLY N N 15 105.43 0.05 . 1 . . . . 8 GLY N . 15594 1 41 . 1 1 9 9 ILE H H 1 8.13 0.05 . 1 . . . . 9 ILE HN . 15594 1 42 . 1 1 9 9 ILE HA H 1 4.14 0.05 . 1 . . . . 9 ILE HA . 15594 1 43 . 1 1 9 9 ILE C C 13 175.32 0.05 . 1 . . . . 9 ILE C . 15594 1 44 . 1 1 9 9 ILE CA C 13 65.01 0.05 . 1 . . . . 9 ILE CA . 15594 1 45 . 1 1 9 9 ILE CB C 13 39.04 0.05 . 1 . . . . 9 ILE CB . 15594 1 46 . 1 1 9 9 ILE N N 15 122.87 0.05 . 1 . . . . 9 ILE N . 15594 1 47 . 1 1 10 10 PHE H H 1 8.59 0.05 . 1 . . . . 10 PHE HN . 15594 1 48 . 1 1 10 10 PHE HA H 1 4.47 0.05 . 1 . . . . 10 PHE HA . 15594 1 49 . 1 1 10 10 PHE C C 13 175.01 0.05 . 1 . . . . 10 PHE C . 15594 1 50 . 1 1 10 10 PHE CA C 13 62.47 0.05 . 1 . . . . 10 PHE CA . 15594 1 51 . 1 1 10 10 PHE CB C 13 39.67 0.05 . 1 . . . . 10 PHE CB . 15594 1 52 . 1 1 10 10 PHE N N 15 120.43 0.05 . 1 . . . . 10 PHE N . 15594 1 53 . 1 1 11 11 GLU H H 1 8.60 0.05 . 1 . . . . 11 GLU HN . 15594 1 54 . 1 1 11 11 GLU HA H 1 3.75 0.05 . 1 . . . . 11 GLU HA . 15594 1 55 . 1 1 11 11 GLU C C 13 177.63 0.05 . 1 . . . . 11 GLU C . 15594 1 56 . 1 1 11 11 GLU CA C 13 58.44 0.05 . 1 . . . . 11 GLU CA . 15594 1 57 . 1 1 11 11 GLU CB C 13 29.84 0.05 . 1 . . . . 11 GLU CB . 15594 1 58 . 1 1 11 11 GLU N N 15 115.41 0.05 . 1 . . . . 11 GLU N . 15594 1 59 . 1 1 12 12 LYS H H 1 7.94 0.05 . 1 . . . . 12 LYS HN . 15594 1 60 . 1 1 12 12 LYS HA H 1 4.08 0.05 . 1 . . . . 12 LYS HA . 15594 1 61 . 1 1 12 12 LYS CA C 13 58.44 0.05 . 1 . . . . 12 LYS CA . 15594 1 62 . 1 1 12 12 LYS CB C 13 32.72 0.05 . 1 . . . . 12 LYS CB . 15594 1 63 . 1 1 12 12 LYS N N 15 119.22 0.05 . 1 . . . . 12 LYS N . 15594 1 64 . 1 1 13 13 TYR H H 1 7.74 0.05 . 1 . . . . 13 TYR HN . 15594 1 65 . 1 1 13 13 TYR HA H 1 4.58 0.05 . 1 . . . . 13 TYR HA . 15594 1 66 . 1 1 13 13 TYR C C 13 39.87 0.05 . 1 . . . . 13 TYR C . 15594 1 67 . 1 1 13 13 TYR CA C 13 61.28 0.05 . 1 . . . . 13 TYR CA . 15594 1 68 . 1 1 13 13 TYR CB C 13 175.51 0.05 . 1 . . . . 13 TYR CB . 15594 1 69 . 1 1 13 13 TYR N N 15 115.32 0.05 . 1 . . . . 13 TYR N . 15594 1 70 . 1 1 14 14 ALA H H 1 9.06 0.05 . 1 . . . . 14 ALA HN . 15594 1 71 . 1 1 14 14 ALA HA H 1 3.85 0.05 . 1 . . . . 14 ALA HA . 15594 1 72 . 1 1 14 14 ALA C C 13 177.99 0.05 . 1 . . . . 14 ALA C . 15594 1 73 . 1 1 14 14 ALA CA C 13 54.28 0.05 . 1 . . . . 14 ALA CA . 15594 1 74 . 1 1 14 14 ALA CB C 13 18.79 0.05 . 1 . . . . 14 ALA CB . 15594 1 75 . 1 1 14 14 ALA N N 15 120.14 0.05 . 1 . . . . 14 ALA N . 15594 1 76 . 1 1 15 15 ALA H H 1 7.35 0.05 . 1 . . . . 15 ALA HN . 15594 1 77 . 1 1 15 15 ALA HA H 1 4.55 0.05 . 1 . . . . 15 ALA HA . 15594 1 78 . 1 1 15 15 ALA C C 13 176.27 0.05 . 1 . . . . 15 ALA C . 15594 1 79 . 1 1 15 15 ALA CA C 13 52.28 0.05 . 1 . . . . 15 ALA CA . 15594 1 80 . 1 1 15 15 ALA CB C 13 19.67 0.05 . 1 . . . . 15 ALA CB . 15594 1 81 . 1 1 15 15 ALA N N 15 117.64 0.05 . 1 . . . . 15 ALA N . 15594 1 82 . 1 1 16 16 LYS H H 1 7.69 0.05 . 1 . . . . 16 LYS HN . 15594 1 83 . 1 1 16 16 LYS HA H 1 4.20 0.05 . 1 . . . . 16 LYS HA . 15594 1 84 . 1 1 16 16 LYS C C 13 175.83 0.05 . 1 . . . . 16 LYS C . 15594 1 85 . 1 1 16 16 LYS CA C 13 59.78 0.05 . 1 . . . . 16 LYS CA . 15594 1 86 . 1 1 16 16 LYS CB C 13 33.30 0.05 . 1 . . . . 16 LYS CB . 15594 1 87 . 1 1 16 16 LYS N N 15 120.34 0.05 . 1 . . . . 16 LYS N . 15594 1 88 . 1 1 17 17 GLU H H 1 10.17 0.05 . 1 . . . . 17 GLU HN . 15594 1 89 . 1 1 17 17 GLU HA H 1 4.99 0.05 . 1 . . . . 17 GLU HA . 15594 1 90 . 1 1 17 17 GLU C C 13 174.79 0.05 . 1 . . . . 17 GLU C . 15594 1 91 . 1 1 17 17 GLU CA C 13 53.91 0.05 . 1 . . . . 17 GLU CA . 15594 1 92 . 1 1 17 17 GLU N N 15 116.56 0.05 . 1 . . . . 17 GLU N . 15594 1 93 . 1 1 18 18 GLY H H 1 9.10 0.05 . 1 . . . . 18 GLY HN . 15594 1 94 . 1 1 18 18 GLY N N 15 113.23 0.05 . 1 . . . . 18 GLY N . 15594 1 95 . 1 1 19 19 ASP H H 1 7.73 0.05 . 1 . . . . 19 ASP HN . 15594 1 96 . 1 1 19 19 ASP N N 15 126.28 0.05 . 1 . . . . 19 ASP N . 15594 1 97 . 1 1 21 21 ASN H H 1 9.09 0.05 . 1 . . . . 21 ASN HN . 15594 1 98 . 1 1 21 21 ASN N N 15 115.85 0.05 . 1 . . . . 21 ASN N . 15594 1 99 . 1 1 24 24 SER C C 13 176.12 0.05 . 1 . . . . 24 SER C . 15594 1 100 . 1 1 25 25 LYS H H 1 10.40 0.05 . 1 . . . . 25 LYS HN . 15594 1 101 . 1 1 25 25 LYS C C 13 177.60 0.05 . 1 . . . . 25 LYS C . 15594 1 102 . 1 1 25 25 LYS N N 15 124.35 0.05 . 1 . . . . 25 LYS N . 15594 1 103 . 1 1 26 26 GLU H H 1 9.25 0.05 . 1 . . . . 26 GLU HN . 15594 1 104 . 1 1 26 26 GLU N N 15 118.47 0.05 . 1 . . . . 26 GLU N . 15594 1 105 . 1 1 27 27 GLU C C 13 178.58 0.05 . 1 . . . . 27 GLU C . 15594 1 106 . 1 1 27 27 GLU CA C 13 59.92 0.05 . 1 . . . . 27 GLU CA . 15594 1 107 . 1 1 28 28 LEU H H 1 10.81 0.05 . 1 . . . . 28 LEU HN . 15594 1 108 . 1 1 28 28 LEU C C 13 177.28 0.05 . 1 . . . . 28 LEU C . 15594 1 109 . 1 1 28 28 LEU CB C 13 43.57 0.05 . 1 . . . . 28 LEU CB . 15594 1 110 . 1 1 28 28 LEU N N 15 121.06 0.05 . 1 . . . . 28 LEU N . 15594 1 111 . 1 1 29 29 LYS H H 1 9.68 0.05 . 1 . . . . 29 LYS HN . 15594 1 112 . 1 1 29 29 LYS HA H 1 4.48 0.05 . 1 . . . . 29 LYS HA . 15594 1 113 . 1 1 29 29 LYS C C 13 176.67 0.05 . 1 . . . . 29 LYS C . 15594 1 114 . 1 1 29 29 LYS CA C 13 60.77 0.05 . 1 . . . . 29 LYS CA . 15594 1 115 . 1 1 29 29 LYS CB C 13 32.91 0.05 . 1 . . . . 29 LYS CB . 15594 1 116 . 1 1 29 29 LYS N N 15 121.14 0.05 . 1 . . . . 29 LYS N . 15594 1 117 . 1 1 30 30 LEU H H 1 8.41 0.05 . 1 . . . . 30 LEU HN . 15594 1 118 . 1 1 30 30 LEU CA C 13 57.73 0.05 . 1 . . . . 30 LEU CA . 15594 1 119 . 1 1 30 30 LEU CB C 13 42.57 0.05 . 1 . . . . 30 LEU CB . 15594 1 120 . 1 1 30 30 LEU N N 15 119 0.05 . 1 . . . . 30 LEU N . 15594 1 121 . 1 1 31 31 LEU H H 1 9.01 0.05 . 1 . . . . 31 LEU HN . 15594 1 122 . 1 1 31 31 LEU HA H 1 2.92 0.05 . 1 . . . . 31 LEU HA . 15594 1 123 . 1 1 31 31 LEU C C 13 178.28 0.05 . 1 . . . . 31 LEU C . 15594 1 124 . 1 1 31 31 LEU CA C 13 59.03 0.05 . 1 . . . . 31 LEU CA . 15594 1 125 . 1 1 31 31 LEU N N 15 124.84 0.05 . 1 . . . . 31 LEU N . 15594 1 126 . 1 1 32 32 LEU H H 1 9.68 0.05 . 1 . . . . 32 LEU HN . 15594 1 127 . 1 1 32 32 LEU HA H 1 4.49 0.05 . 1 . . . . 32 LEU HA . 15594 1 128 . 1 1 32 32 LEU C C 13 177.36 0.05 . 1 . . . . 32 LEU C . 15594 1 129 . 1 1 32 32 LEU CA C 13 58.52 0.05 . 1 . . . . 32 LEU CA . 15594 1 130 . 1 1 32 32 LEU CB C 13 42.76 0.05 . 1 . . . . 32 LEU CB . 15594 1 131 . 1 1 32 32 LEU N N 15 120.58 0.05 . 1 . . . . 32 LEU N . 15594 1 132 . 1 1 33 33 GLN H H 1 9.14 0.05 . 1 . . . . 33 GLN HN . 15594 1 133 . 1 1 33 33 GLN HA H 1 4.25 0.05 . 1 . . . . 33 GLN HA . 15594 1 134 . 1 1 33 33 GLN C C 13 176.05 0.05 . 1 . . . . 33 GLN C . 15594 1 135 . 1 1 33 33 GLN CA C 13 58.60 0.05 . 1 . . . . 33 GLN CA . 15594 1 136 . 1 1 33 33 GLN CB C 13 29.73 0.05 . 1 . . . . 33 GLN CB . 15594 1 137 . 1 1 33 33 GLN N N 15 115.01 0.05 . 1 . . . . 33 GLN N . 15594 1 138 . 1 1 34 34 THR H H 1 8 0.05 . 1 . . . . 34 THR HN . 15594 1 139 . 1 1 34 34 THR HA H 1 4.39 0.05 . 1 . . . . 34 THR HA . 15594 1 140 . 1 1 34 34 THR C C 13 174.13 0.05 . 1 . . . . 34 THR C . 15594 1 141 . 1 1 34 34 THR CA C 13 65.25 0.05 . 1 . . . . 34 THR CA . 15594 1 142 . 1 1 34 34 THR CB C 13 69.92 0.05 . 1 . . . . 34 THR CB . 15594 1 143 . 1 1 34 34 THR N N 15 111.18 0.05 . 1 . . . . 34 THR N . 15594 1 144 . 1 1 35 35 GLU H H 1 8.81 0.05 . 1 . . . . 35 GLU HN . 15594 1 145 . 1 1 35 35 GLU HA H 1 4.47 0.05 . 1 . . . . 35 GLU HA . 15594 1 146 . 1 1 35 35 GLU C C 13 175.43 0.05 . 1 . . . . 35 GLU C . 15594 1 147 . 1 1 35 35 GLU CA C 13 56.17 0.05 . 1 . . . . 35 GLU CA . 15594 1 148 . 1 1 35 35 GLU CB C 13 30.90 0.05 . 1 . . . . 35 GLU CB . 15594 1 149 . 1 1 35 35 GLU N N 15 116.41 0.05 . 1 . . . . 35 GLU N . 15594 1 150 . 1 1 36 36 PHE H H 1 8.23 0.05 . 1 . . . . 36 PHE HN . 15594 1 151 . 1 1 36 36 PHE HA H 1 5.50 0.05 . 1 . . . . 36 PHE HA . 15594 1 152 . 1 1 36 36 PHE N N 15 115.09 0.05 . 1 . . . . 36 PHE N . 15594 1 153 . 1 1 37 37 PRO C C 13 178.14 0.05 . 1 . . . . 37 PRO C . 15594 1 154 . 1 1 37 37 PRO CA C 13 64.94 0.05 . 1 . . . . 37 PRO CA . 15594 1 155 . 1 1 37 37 PRO CB C 13 31.60 0.05 . 1 . . . . 37 PRO CB . 15594 1 156 . 1 1 38 38 SER H H 1 8.66 0.05 . 1 . . . . 38 SER HN . 15594 1 157 . 1 1 38 38 SER HA H 1 4.50 0.05 . 1 . . . . 38 SER HA . 15594 1 158 . 1 1 38 38 SER C C 13 174.83 0.05 . 1 . . . . 38 SER C . 15594 1 159 . 1 1 38 38 SER CA C 13 59.97 0.05 . 1 . . . . 38 SER CA . 15594 1 160 . 1 1 38 38 SER CB C 13 62.69 0.05 . 1 . . . . 38 SER CB . 15594 1 161 . 1 1 38 38 SER N N 15 114.03 0.05 . 1 . . . . 38 SER N . 15594 1 162 . 1 1 39 39 LEU H H 1 8.26 0.05 . 1 . . . . 39 LEU HN . 15594 1 163 . 1 1 39 39 LEU HA H 1 4.52 0.05 . 1 . . . . 39 LEU HA . 15594 1 164 . 1 1 39 39 LEU C C 13 176.78 0.05 . 1 . . . . 39 LEU C . 15594 1 165 . 1 1 39 39 LEU CA C 13 56.60 0.05 . 1 . . . . 39 LEU CA . 15594 1 166 . 1 1 39 39 LEU CB C 13 42.61 0.05 . 1 . . . . 39 LEU CB . 15594 1 167 . 1 1 39 39 LEU N N 15 122.65 0.05 . 1 . . . . 39 LEU N . 15594 1 168 . 1 1 40 40 LEU H H 1 8.07 0.05 . 1 . . . . 40 LEU HN . 15594 1 169 . 1 1 40 40 LEU HA H 1 4.83 0.05 . 1 . . . . 40 LEU HA . 15594 1 170 . 1 1 40 40 LEU C C 13 175.69 0.05 . 1 . . . . 40 LEU C . 15594 1 171 . 1 1 40 40 LEU CA C 13 54.51 0.05 . 1 . . . . 40 LEU CA . 15594 1 172 . 1 1 40 40 LEU CB C 13 42.02 0.05 . 1 . . . . 40 LEU CB . 15594 1 173 . 1 1 40 40 LEU N N 15 117.39 0.05 . 1 . . . . 40 LEU N . 15594 1 174 . 1 1 41 41 LYS H H 1 7.77 0.05 . 1 . . . . 41 LYS HN . 15594 1 175 . 1 1 41 41 LYS HA H 1 4.61 0.05 . 1 . . . . 41 LYS HA . 15594 1 176 . 1 1 41 41 LYS C C 13 175.38 0.05 . 1 . . . . 41 LYS C . 15594 1 177 . 1 1 41 41 LYS CA C 13 56.17 0.05 . 1 . . . . 41 LYS CA . 15594 1 178 . 1 1 41 41 LYS CB C 13 32.95 0.05 . 1 . . . . 41 LYS CB . 15594 1 179 . 1 1 41 41 LYS N N 15 120.53 0.05 . 1 . . . . 41 LYS N . 15594 1 180 . 1 1 42 42 GLY H H 1 8.39 0.05 . 1 . . . . 42 GLY HN . 15594 1 181 . 1 1 42 42 GLY HA2 H 1 4.28 0.05 . 1 . . . . 42 GLY HA . 15594 1 182 . 1 1 42 42 GLY HA3 H 1 4.28 0.05 . 1 . . . . 42 GLY HA . 15594 1 183 . 1 1 42 42 GLY C C 13 177.19 0.05 . 1 . . . . 42 GLY C . 15594 1 184 . 1 1 42 42 GLY N N 15 109.28 0.05 . 1 . . . . 42 GLY N . 15594 1 185 . 1 1 43 43 MET H H 1 9.02 0.05 . 1 . . . . 43 MET HN . 15594 1 186 . 1 1 43 43 MET C C 13 175.52 0.05 . 1 . . . . 43 MET C . 15594 1 187 . 1 1 43 43 MET N N 15 121.11 0.05 . 1 . . . . 43 MET N . 15594 1 188 . 1 1 44 44 SER H H 1 8.70 0.05 . 1 . . . . 44 SER HN . 15594 1 189 . 1 1 44 44 SER C C 13 173.54 0.05 . 1 . . . . 44 SER C . 15594 1 190 . 1 1 44 44 SER N N 15 116.19 0.05 . 1 . . . . 44 SER N . 15594 1 191 . 1 1 45 45 THR H H 1 8.44 0.05 . 1 . . . . 45 THR HN . 15594 1 192 . 1 1 45 45 THR C C 13 174.30 0.05 . 1 . . . . 45 THR C . 15594 1 193 . 1 1 45 45 THR N N 15 113.74 0.05 . 1 . . . . 45 THR N . 15594 1 194 . 1 1 46 46 LEU H H 1 9.38 0.05 . 1 . . . . 46 LEU HN . 15594 1 195 . 1 1 46 46 LEU C C 13 177.76 0.05 . 1 . . . . 46 LEU C . 15594 1 196 . 1 1 46 46 LEU N N 15 123.97 0.05 . 1 . . . . 46 LEU N . 15594 1 197 . 1 1 47 47 ASP H H 1 8.99 0.05 . 1 . . . . 47 ASP HN . 15594 1 198 . 1 1 47 47 ASP N N 15 118.62 0.05 . 1 . . . . 47 ASP N . 15594 1 199 . 1 1 49 49 LEU H H 1 9.74 0.05 . 1 . . . . 49 LEU HN . 15594 1 200 . 1 1 49 49 LEU N N 15 123.88 0.05 . 1 . . . . 49 LEU N . 15594 1 201 . 1 1 50 50 PHE H H 1 10.73 0.05 . 1 . . . . 50 PHE HN . 15594 1 202 . 1 1 50 50 PHE N N 15 121.38 0.05 . 1 . . . . 50 PHE N . 15594 1 203 . 1 1 51 51 GLU H H 1 7.86 0.05 . 1 . . . . 51 GLU HN . 15594 1 204 . 1 1 51 51 GLU HA H 1 3.53 0.05 . 1 . . . . 51 GLU HA . 15594 1 205 . 1 1 51 51 GLU N N 15 114.87 0.05 . 1 . . . . 51 GLU N . 15594 1 206 . 1 1 66 66 PHE CA C 13 58.85 0.05 . 1 . . . . 66 PHE CA . 15594 1 207 . 1 1 67 67 GLN H H 1 5.67 0.05 . 1 . . . . 67 GLN HN . 15594 1 208 . 1 1 67 67 GLN C C 13 174.81 0.05 . 1 . . . . 67 GLN C . 15594 1 209 . 1 1 67 67 GLN CA C 13 56.34 0.05 . 1 . . . . 67 GLN CA . 15594 1 210 . 1 1 67 67 GLN N N 15 114.05 0.05 . 1 . . . . 67 GLN N . 15594 1 211 . 1 1 68 68 VAL H H 1 5.76 0.05 . 1 . . . . 68 VAL HN . 15594 1 212 . 1 1 68 68 VAL C C 13 175.77 0.05 . 1 . . . . 68 VAL C . 15594 1 213 . 1 1 68 68 VAL CA C 13 63.99 0.05 . 1 . . . . 68 VAL CA . 15594 1 214 . 1 1 68 68 VAL CB C 13 31.31 0.05 . 1 . . . . 68 VAL CB . 15594 1 215 . 1 1 68 68 VAL N N 15 116.28 0.05 . 1 . . . . 68 VAL N . 15594 1 216 . 1 1 69 69 LEU H H 1 7.15 0.05 . 1 . . . . 69 LEU HN . 15594 1 217 . 1 1 69 69 LEU HA H 1 4.04 0.05 . 1 . . . . 69 LEU HA . 15594 1 218 . 1 1 69 69 LEU C C 13 176.21 0.05 . 1 . . . . 69 LEU C . 15594 1 219 . 1 1 69 69 LEU CA C 13 56.27 0.05 . 1 . . . . 69 LEU CA . 15594 1 220 . 1 1 69 69 LEU CB C 13 42.01 0.05 . 1 . . . . 69 LEU CB . 15594 1 221 . 1 1 69 69 LEU N N 15 120.35 0.05 . 1 . . . . 69 LEU N . 15594 1 222 . 1 1 70 70 VAL H H 1 6.81 0.05 . 1 . . . . 70 VAL HN . 15594 1 223 . 1 1 70 70 VAL HA H 1 3.17 0.05 . 1 . . . . 70 VAL HA . 15594 1 224 . 1 1 70 70 VAL C C 13 175.76 0.05 . 1 . . . . 70 VAL C . 15594 1 225 . 1 1 70 70 VAL CA C 13 65.11 0.05 . 1 . . . . 70 VAL CA . 15594 1 226 . 1 1 70 70 VAL CB C 13 31.19 0.05 . 1 . . . . 70 VAL CB . 15594 1 227 . 1 1 70 70 VAL N N 15 115.79 0.05 . 1 . . . . 70 VAL N . 15594 1 228 . 1 1 71 71 LYS H H 1 7.19 0.05 . 1 . . . . 71 LYS HN . 15594 1 229 . 1 1 71 71 LYS HA H 1 3.88 0.05 . 1 . . . . 71 LYS HA . 15594 1 230 . 1 1 71 71 LYS C C 13 176.10 0.05 . 1 . . . . 71 LYS C . 15594 1 231 . 1 1 71 71 LYS CA C 13 57.68 0.05 . 1 . . . . 71 LYS CA . 15594 1 232 . 1 1 71 71 LYS CB C 13 31.93 0.05 . 1 . . . . 71 LYS CB . 15594 1 233 . 1 1 71 71 LYS N N 15 117.82 0.05 . 1 . . . . 71 LYS N . 15594 1 234 . 1 1 72 72 LYS H H 1 7.45 0.05 . 1 . . . . 72 LYS HN . 15594 1 235 . 1 1 72 72 LYS HA H 1 4.18 0.05 . 1 . . . . 72 LYS HA . 15594 1 236 . 1 1 72 72 LYS C C 13 176.18 0.05 . 1 . . . . 72 LYS C . 15594 1 237 . 1 1 72 72 LYS CA C 13 56.95 0.05 . 1 . . . . 72 LYS CA . 15594 1 238 . 1 1 72 72 LYS CB C 13 33.61 0.05 . 1 . . . . 72 LYS CB . 15594 1 239 . 1 1 72 72 LYS N N 15 116.93 0.05 . 1 . . . . 72 LYS N . 15594 1 240 . 1 1 73 73 ILE H H 1 7.44 0.05 . 1 . . . . 73 ILE HN . 15594 1 241 . 1 1 73 73 ILE HA H 1 4.18 0.05 . 1 . . . . 73 ILE HA . 15594 1 242 . 1 1 73 73 ILE C C 13 174.44 0.05 . 1 . . . . 73 ILE C . 15594 1 243 . 1 1 73 73 ILE CA C 13 61.51 0.05 . 1 . . . . 73 ILE CA . 15594 1 244 . 1 1 73 73 ILE CB C 13 38.61 0.05 . 1 . . . . 73 ILE CB . 15594 1 245 . 1 1 73 73 ILE N N 15 114.56 0.05 . 1 . . . . 73 ILE N . 15594 1 246 . 1 1 74 74 SER H H 1 7.79 0.05 . 1 . . . . 74 SER HN . 15594 1 247 . 1 1 74 74 SER HA H 1 4.52 0.05 . 1 . . . . 74 SER HA . 15594 1 248 . 1 1 74 74 SER C C 13 171.58 0.05 . 1 . . . . 74 SER C . 15594 1 249 . 1 1 74 74 SER CA C 13 57.96 0.05 . 1 . . . . 74 SER CA . 15594 1 250 . 1 1 74 74 SER CB C 13 63.82 0.05 . 1 . . . . 74 SER CB . 15594 1 251 . 1 1 74 74 SER N N 15 117.31 0.05 . 1 . . . . 74 SER N . 15594 1 252 . 1 1 75 75 GLN H H 1 7.63 0.05 . 1 . . . . 75 GLN HN . 15594 1 253 . 1 1 75 75 GLN HA H 1 4.09 0.05 . 1 . . . . 75 GLN HA . 15594 1 254 . 1 1 75 75 GLN N N 15 126.19 0.05 . 1 . . . . 75 GLN N . 15594 1 stop_ save_