data_4332 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4332 _Entry.Title ; 1H and 15N Chemical Shift Assignments for Recombinant Bovine Alpha-Lactalbumin ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-04-12 _Entry.Accession_date 1999-04-12 _Entry.Last_release_date 1999-05-25 _Entry.Original_release_date 1999-05-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Vincent Forge . . . 4332 2 Ramani Wijesinha . T. . 4332 3 Jochen Balbach . . . 4332 4 Keith Brew . . . 4332 5 Carol Robinson . V. . 4332 6 Christina Redfield . . . 4332 7 Christopher Dobson . M. . 4332 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4332 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 118 4332 '1H chemical shifts' 232 4332 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-05-25 1999-04-12 original author . 4332 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4332 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Forge, V., Wijesinha, R. T., Balbach, J., Brew, K., Robinson, C. V., Redfield, C., and Dobson, C. M., "Rapid Collapse and Slow Structural Reorganization During the Refolding of Bovine Alpha-Lactalbumin," J. Mol. Biol., in press (1999). ; _Citation.Title ; Rapid Collapse and Slow Structural Reorganization During the Refolding of Bovine Alpha-Lactalbumin ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 1999 _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 Vincent Forge . . . 4332 1 2 Ramani Wijesinha . T. . 4332 1 3 Jochen Balbach . . . 4332 1 4 Keith Brew . . . 4332 1 5 Carol Robinson . V. . 4332 1 6 Christina Redfield . . . 4332 1 7 Christopher Dobson . M. . 4332 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bovine alpha-lactalbumin' 4332 1 CD 4332 1 fluorescence 4332 1 'hydrogen exchange' 4332 1 'mass spectrometry' 4332 1 'protein folding' 4332 1 'real-time NMR' 4332 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4332 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Live, D.H., Davis, D.G., Agosta, W.C. and Cowburn, D. J. (1984) J. Am. Chem. Soc. Vol 106, 1939-1941. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_alpha-LAC _Assembly.Sf_category assembly _Assembly.Sf_framecode alpha-LAC _Assembly.Entry_ID 4332 _Assembly.ID 1 _Assembly.Name 'bovine alpha-lactalbumin' _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 2.4.1.22 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4332 1 stop_ 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 'bla monomer' 1 $bla_monomer . . . native . . . . . 4332 1 2 CA2 2 $entity_CA . . . native . . . . . 4332 1 3 HOH 3 $HOH . . . native . . . . . 4332 1 4 HoH 3 $HOH . . . native . . . . . 4332 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 121 121 SG . . . . . . . . . . 4332 1 2 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 112 112 SG . . . . . . . . . . 4332 1 3 disulfide single . 1 . 1 CYS 62 62 SG . 1 . 1 CYS 78 78 SG . . . . . . . . . . 4332 1 4 disulfide single . 1 . 1 CYS 74 74 SG . 1 . 1 CYS 92 92 SG . . . . . . . . . . 4332 1 5 'ligand coordination' single . 1 . 1 LYS 80 80 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 6 'ligand coordination' single . 1 . 1 ASP 85 85 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 7 'ligand coordination' single . 1 . 1 ASP 83 83 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 8 'ligand coordination' single . 1 . 1 ASP 88 88 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 9 'ligand coordination' single . 1 . 1 ASP 89 89 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 10 'ligand coordination' single . 3 . 3 HOH 1 1 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 11 'ligand coordination' single . 4 . 3 HOH 1 1 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 4332 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 7 7 HG . . . . 4332 1 2 . 1 1 CYS 29 29 HG . . . . 4332 1 3 . 1 1 CYS 62 62 HG . . . . 4332 1 4 . 1 1 CYS 78 78 HG . . . . 4332 1 5 . 1 1 CYS 74 74 HG . . . . 4332 1 6 . 1 1 CYS 92 92 HG . . . . 4332 1 7 . 1 1 CYS 112 112 HG . . . . 4332 1 8 . 1 1 CYS 121 121 HG . . . . 4332 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'alpha-LAC, BLA' abbreviation 4332 1 'bovine alpha-lactalbumin' system 4332 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bla_monomer _Entity.Sf_category entity _Entity.Sf_framecode bla_monomer _Entity.Entry_ID 4332 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'bovine alpha-lactalbumin' _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 ; MEQLTKCEVFRELKDLKGYG GVSLPEWVCTTFHTSGYDTE AIVQNNDSTEYGLFQINNKI WCKNDQDPHSSNICNISCDK FLDDDLTDDIVCVKKILDKV GINYWLAHKALCSEKLDQWL CEKL ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 PDB 1HFZ . Alpha-Lactalbumin . . . . . 100.00 124 97.58 100.00 1.94e-82 . . . . 4332 1 2 no PIR LABOZ . "alpha-lactalbumin - bovine (tentative sequence)" . . . . . 99.19 123 98.37 100.00 5.47e-82 . . . . 4332 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID alpha-LAC abbreviation 4332 1 'bovine alpha-lactalbumin' common 4332 1 M90V variant 4332 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BLA . 4332 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 MET . 4332 1 2 1 GLU . 4332 1 3 2 GLN . 4332 1 4 3 LEU . 4332 1 5 4 THR . 4332 1 6 5 LYS . 4332 1 7 6 CYS . 4332 1 8 7 GLU . 4332 1 9 8 VAL . 4332 1 10 9 PHE . 4332 1 11 10 ARG . 4332 1 12 11 GLU . 4332 1 13 12 LEU . 4332 1 14 13 LYS . 4332 1 15 14 ASP . 4332 1 16 15 LEU . 4332 1 17 16 LYS . 4332 1 18 17 GLY . 4332 1 19 18 TYR . 4332 1 20 19 GLY . 4332 1 21 20 GLY . 4332 1 22 21 VAL . 4332 1 23 22 SER . 4332 1 24 23 LEU . 4332 1 25 24 PRO . 4332 1 26 25 GLU . 4332 1 27 26 TRP . 4332 1 28 27 VAL . 4332 1 29 28 CYS . 4332 1 30 29 THR . 4332 1 31 30 THR . 4332 1 32 31 PHE . 4332 1 33 32 HIS . 4332 1 34 33 THR . 4332 1 35 34 SER . 4332 1 36 35 GLY . 4332 1 37 36 TYR . 4332 1 38 37 ASP . 4332 1 39 38 THR . 4332 1 40 39 GLU . 4332 1 41 40 ALA . 4332 1 42 41 ILE . 4332 1 43 42 VAL . 4332 1 44 43 GLN . 4332 1 45 44 ASN . 4332 1 46 45 ASN . 4332 1 47 46 ASP . 4332 1 48 47 SER . 4332 1 49 48 THR . 4332 1 50 49 GLU . 4332 1 51 50 TYR . 4332 1 52 51 GLY . 4332 1 53 52 LEU . 4332 1 54 53 PHE . 4332 1 55 54 GLN . 4332 1 56 55 ILE . 4332 1 57 56 ASN . 4332 1 58 57 ASN . 4332 1 59 58 LYS . 4332 1 60 59 ILE . 4332 1 61 60 TRP . 4332 1 62 61 CYS . 4332 1 63 62 LYS . 4332 1 64 63 ASN . 4332 1 65 64 ASP . 4332 1 66 65 GLN . 4332 1 67 66 ASP . 4332 1 68 67 PRO . 4332 1 69 68 HIS . 4332 1 70 69 SER . 4332 1 71 70 SER . 4332 1 72 71 ASN . 4332 1 73 72 ILE . 4332 1 74 73 CYS . 4332 1 75 74 ASN . 4332 1 76 75 ILE . 4332 1 77 76 SER . 4332 1 78 77 CYS . 4332 1 79 78 ASP . 4332 1 80 79 LYS . 4332 1 81 80 PHE . 4332 1 82 81 LEU . 4332 1 83 82 ASP . 4332 1 84 83 ASP . 4332 1 85 84 ASP . 4332 1 86 85 LEU . 4332 1 87 86 THR . 4332 1 88 87 ASP . 4332 1 89 88 ASP . 4332 1 90 89 ILE . 4332 1 91 90 VAL . 4332 1 92 91 CYS . 4332 1 93 92 VAL . 4332 1 94 93 LYS . 4332 1 95 94 LYS . 4332 1 96 95 ILE . 4332 1 97 96 LEU . 4332 1 98 97 ASP . 4332 1 99 98 LYS . 4332 1 100 99 VAL . 4332 1 101 100 GLY . 4332 1 102 101 ILE . 4332 1 103 102 ASN . 4332 1 104 103 TYR . 4332 1 105 104 TRP . 4332 1 106 105 LEU . 4332 1 107 106 ALA . 4332 1 108 107 HIS . 4332 1 109 108 LYS . 4332 1 110 109 ALA . 4332 1 111 110 LEU . 4332 1 112 111 CYS . 4332 1 113 112 SER . 4332 1 114 113 GLU . 4332 1 115 114 LYS . 4332 1 116 115 LEU . 4332 1 117 116 ASP . 4332 1 118 117 GLN . 4332 1 119 118 TRP . 4332 1 120 119 LEU . 4332 1 121 120 CYS . 4332 1 122 121 GLU . 4332 1 123 122 LYS . 4332 1 124 123 LEU . 4332 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4332 1 . GLU 2 2 4332 1 . GLN 3 3 4332 1 . LEU 4 4 4332 1 . THR 5 5 4332 1 . LYS 6 6 4332 1 . CYS 7 7 4332 1 . GLU 8 8 4332 1 . VAL 9 9 4332 1 . PHE 10 10 4332 1 . ARG 11 11 4332 1 . GLU 12 12 4332 1 . LEU 13 13 4332 1 . LYS 14 14 4332 1 . ASP 15 15 4332 1 . LEU 16 16 4332 1 . LYS 17 17 4332 1 . GLY 18 18 4332 1 . TYR 19 19 4332 1 . GLY 20 20 4332 1 . GLY 21 21 4332 1 . VAL 22 22 4332 1 . SER 23 23 4332 1 . LEU 24 24 4332 1 . PRO 25 25 4332 1 . GLU 26 26 4332 1 . TRP 27 27 4332 1 . VAL 28 28 4332 1 . CYS 29 29 4332 1 . THR 30 30 4332 1 . THR 31 31 4332 1 . PHE 32 32 4332 1 . HIS 33 33 4332 1 . THR 34 34 4332 1 . SER 35 35 4332 1 . GLY 36 36 4332 1 . TYR 37 37 4332 1 . ASP 38 38 4332 1 . THR 39 39 4332 1 . GLU 40 40 4332 1 . ALA 41 41 4332 1 . ILE 42 42 4332 1 . VAL 43 43 4332 1 . GLN 44 44 4332 1 . ASN 45 45 4332 1 . ASN 46 46 4332 1 . ASP 47 47 4332 1 . SER 48 48 4332 1 . THR 49 49 4332 1 . GLU 50 50 4332 1 . TYR 51 51 4332 1 . GLY 52 52 4332 1 . LEU 53 53 4332 1 . PHE 54 54 4332 1 . GLN 55 55 4332 1 . ILE 56 56 4332 1 . ASN 57 57 4332 1 . ASN 58 58 4332 1 . LYS 59 59 4332 1 . ILE 60 60 4332 1 . TRP 61 61 4332 1 . CYS 62 62 4332 1 . LYS 63 63 4332 1 . ASN 64 64 4332 1 . ASP 65 65 4332 1 . GLN 66 66 4332 1 . ASP 67 67 4332 1 . PRO 68 68 4332 1 . HIS 69 69 4332 1 . SER 70 70 4332 1 . SER 71 71 4332 1 . ASN 72 72 4332 1 . ILE 73 73 4332 1 . CYS 74 74 4332 1 . ASN 75 75 4332 1 . ILE 76 76 4332 1 . SER 77 77 4332 1 . CYS 78 78 4332 1 . ASP 79 79 4332 1 . LYS 80 80 4332 1 . PHE 81 81 4332 1 . LEU 82 82 4332 1 . ASP 83 83 4332 1 . ASP 84 84 4332 1 . ASP 85 85 4332 1 . LEU 86 86 4332 1 . THR 87 87 4332 1 . ASP 88 88 4332 1 . ASP 89 89 4332 1 . ILE 90 90 4332 1 . VAL 91 91 4332 1 . CYS 92 92 4332 1 . VAL 93 93 4332 1 . LYS 94 94 4332 1 . LYS 95 95 4332 1 . ILE 96 96 4332 1 . LEU 97 97 4332 1 . ASP 98 98 4332 1 . LYS 99 99 4332 1 . VAL 100 100 4332 1 . GLY 101 101 4332 1 . ILE 102 102 4332 1 . ASN 103 103 4332 1 . TYR 104 104 4332 1 . TRP 105 105 4332 1 . LEU 106 106 4332 1 . ALA 107 107 4332 1 . HIS 108 108 4332 1 . LYS 109 109 4332 1 . ALA 110 110 4332 1 . LEU 111 111 4332 1 . CYS 112 112 4332 1 . SER 113 113 4332 1 . GLU 114 114 4332 1 . LYS 115 115 4332 1 . LEU 116 116 4332 1 . ASP 117 117 4332 1 . GLN 118 118 4332 1 . TRP 119 119 4332 1 . LEU 120 120 4332 1 . CYS 121 121 4332 1 . GLU 122 122 4332 1 . LYS 123 123 4332 1 . LEU 124 124 4332 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 4332 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 4332 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 4332 2 CA 'Three letter code' 4332 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 4332 2 stop_ save_ save_HOH _Entity.Sf_category entity _Entity.Sf_framecode HOH _Entity.Entry_ID 4332 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name HOH _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _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 . HOH . 4332 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 4332 _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 $bla_monomer . 9913 organism . 'Bos taurus' bovine . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . milk . . . . . . . 4332 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 4332 _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 $bla_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . pet3a . . . . . . 4332 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 4332 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4332 CA [Ca++] SMILES CACTVS 3.341 4332 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4332 CA [Ca+2] SMILES ACDLabs 10.04 4332 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4332 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4332 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4332 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4332 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4332 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4332 CA stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 4332 _Chem_comp.ID HOH _Chem_comp.Provenance . _Chem_comp.Name WATER _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HOH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 O' _Chem_comp.Formula_weight 18.015 _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 1NHE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 17:57:56 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/H2O/h1H2 InChI InChI 1.03 4332 HOH O SMILES ACDLabs 10.04 4332 HOH O SMILES CACTVS 3.341 4332 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 4332 HOH O SMILES_CANONICAL CACTVS 3.341 4332 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4332 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 4332 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4332 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 4332 HOH 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 O . O . . O . . N 0 . . . . no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 4332 HOH H1 . H1 . . H . . N 0 . . . . no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 4332 HOH H2 . H2 . . H . . N 0 . . . . no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 4332 HOH 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 O H1 no N 1 . 4332 HOH 2 . SING O H2 no N 2 . 4332 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_bla_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode bla_15N_sample _Sample.Entry_ID 4332 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'bovine alpha-lactalbumin' [U-15N] . . 1 $bla_monomer . . 2.0 . . mM . . . . 4332 1 2 CaCl2 . . . . . . . 5 . . mM . . . . 4332 1 3 D2O . . . . . . . 5 . . % . . . . 4332 1 4 H2O . . . . . . . 95 . . % . . . . 4332 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4332 _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 6.3 0.1 na 4332 1 temperature 293 1 K 4332 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4332 _Software.ID 1 _Software.Name FELIX _Software.Version 2.30 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 4332 1 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 4332 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega data acquisition software and home-built probe. ; _NMR_spectrometer.Manufacturer Home-built _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4332 _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 Home-built . . 750 ; The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega data acquisition software and home-built probe. ; . . 4332 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 4332 _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' . . . . . . . . . . . 1 $bla_15N_sample . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4332 1 2 '3D 1H-15N TOCSY-HSQC' . . . . . . . . . . . 1 $bla_15N_sample . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4332 1 3 '3D 1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $bla_15N_sample . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4332 1 4 '2D 1H pre-TOCSY COSY' . . . . . . . . . . . 1 $bla_15N_sample . . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4332 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4332 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The chemical shift of water at 20C has previously been determined with respect to dioxane at 3.743ppm. 15N chemical shifts were referenced using the method of Live et al. ; 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 H2O protons . . . . ppm 4.80 internal direct . internal . . . . . . . . 4332 1 N 15 TMS 'methyl protons' . . . . ppm 0 . indirect 0.1013291444 . . . . . . . . . 4332 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_bla-backbone1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode bla-backbone1 _Assigned_chem_shift_list.Entry_ID 4332 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $bla_15N_sample . 4332 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 2 2 GLU H H 1 9.02 0.01 . 1 . . . . . . . . 4332 1 2 . 1 1 2 2 GLU HA H 1 4.37 0.01 . 1 . . . . . . . . 4332 1 3 . 1 1 2 2 GLU N N 15 126.20 0.01 . 1 . . . . . . . . 4332 1 4 . 1 1 3 3 GLN H H 1 8.54 0.01 . 1 . . . . . . . . 4332 1 5 . 1 1 3 3 GLN HA H 1 4.59 0.01 . 1 . . . . . . . . 4332 1 6 . 1 1 3 3 GLN N N 15 122.35 0.01 . 1 . . . . . . . . 4332 1 7 . 1 1 4 4 LEU H H 1 8.32 0.01 . 1 . . . . . . . . 4332 1 8 . 1 1 4 4 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 9 . 1 1 4 4 LEU N N 15 124.45 0.01 . 1 . . . . . . . . 4332 1 10 . 1 1 5 5 THR H H 1 8.04 0.01 . 1 . . . . . . . . 4332 1 11 . 1 1 5 5 THR HA H 1 4.63 0.01 . 1 . . . . . . . . 4332 1 12 . 1 1 5 5 THR N N 15 108.72 0.01 . 1 . . . . . . . . 4332 1 13 . 1 1 6 6 LYS H H 1 8.83 0.01 . 1 . . . . . . . . 4332 1 14 . 1 1 6 6 LYS HA H 1 3.64 0.01 . 1 . . . . . . . . 4332 1 15 . 1 1 6 6 LYS N N 15 120.22 0.01 . 1 . . . . . . . . 4332 1 16 . 1 1 7 7 CYS H H 1 8.60 0.01 . 1 . . . . . . . . 4332 1 17 . 1 1 7 7 CYS HA H 1 4.62 0.01 . 1 . . . . . . . . 4332 1 18 . 1 1 7 7 CYS N N 15 113.00 0.01 . 1 . . . . . . . . 4332 1 19 . 1 1 8 8 GLU H H 1 7.73 0.01 . 1 . . . . . . . . 4332 1 20 . 1 1 8 8 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 4332 1 21 . 1 1 8 8 GLU N N 15 122.00 0.01 . 1 . . . . . . . . 4332 1 22 . 1 1 9 9 VAL H H 1 8.20 0.01 . 1 . . . . . . . . 4332 1 23 . 1 1 9 9 VAL HA H 1 3.09 0.01 . 1 . . . . . . . . 4332 1 24 . 1 1 9 9 VAL N N 15 120.93 0.01 . 1 . . . . . . . . 4332 1 25 . 1 1 10 10 PHE H H 1 7.99 0.01 . 1 . . . . . . . . 4332 1 26 . 1 1 10 10 PHE N N 15 117.76 0.01 . 1 . . . . . . . . 4332 1 27 . 1 1 11 11 ARG H H 1 7.27 0.01 . 1 . . . . . . . . 4332 1 28 . 1 1 11 11 ARG HA H 1 4.07 0.01 . 1 . . . . . . . . 4332 1 29 . 1 1 11 11 ARG N N 15 114.96 0.01 . 1 . . . . . . . . 4332 1 30 . 1 1 12 12 GLU H H 1 8.59 0.01 . 1 . . . . . . . . 4332 1 31 . 1 1 12 12 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 4332 1 32 . 1 1 12 12 GLU N N 15 117.45 0.01 . 1 . . . . . . . . 4332 1 33 . 1 1 13 13 LEU H H 1 7.90 0.01 . 1 . . . . . . . . 4332 1 34 . 1 1 13 13 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 4332 1 35 . 1 1 13 13 LEU N N 15 117.32 0.01 . 1 . . . . . . . . 4332 1 36 . 1 1 14 14 LYS H H 1 6.92 0.01 . 1 . . . . . . . . 4332 1 37 . 1 1 14 14 LYS HA H 1 3.86 0.01 . 1 . . . . . . . . 4332 1 38 . 1 1 14 14 LYS N N 15 119.00 0.01 . 1 . . . . . . . . 4332 1 39 . 1 1 15 15 ASP H H 1 9.31 0.01 . 1 . . . . . . . . 4332 1 40 . 1 1 15 15 ASP HA H 1 4.50 0.01 . 1 . . . . . . . . 4332 1 41 . 1 1 15 15 ASP N N 15 118.90 0.01 . 1 . . . . . . . . 4332 1 42 . 1 1 16 16 LEU H H 1 8.33 0.01 . 1 . . . . . . . . 4332 1 43 . 1 1 16 16 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 4332 1 44 . 1 1 16 16 LEU N N 15 117.31 0.01 . 1 . . . . . . . . 4332 1 45 . 1 1 17 17 LYS H H 1 7.71 0.01 . 1 . . . . . . . . 4332 1 46 . 1 1 17 17 LYS HA H 1 3.60 0.01 . 1 . . . . . . . . 4332 1 47 . 1 1 17 17 LYS N N 15 122.24 0.01 . 1 . . . . . . . . 4332 1 48 . 1 1 18 18 GLY H H 1 8.66 0.01 . 1 . . . . . . . . 4332 1 49 . 1 1 18 18 GLY HA2 H 1 3.43 0.01 . 2 . . . . . . . . 4332 1 50 . 1 1 18 18 GLY HA3 H 1 4.16 0.01 . 2 . . . . . . . . 4332 1 51 . 1 1 18 18 GLY N N 15 118.48 0.01 . 1 . . . . . . . . 4332 1 52 . 1 1 19 19 TYR H H 1 8.23 0.01 . 1 . . . . . . . . 4332 1 53 . 1 1 19 19 TYR HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 54 . 1 1 19 19 TYR N N 15 126.95 0.01 . 1 . . . . . . . . 4332 1 55 . 1 1 20 20 GLY H H 1 8.94 0.01 . 1 . . . . . . . . 4332 1 56 . 1 1 20 20 GLY HA2 H 1 3.65 0.01 . 2 . . . . . . . . 4332 1 57 . 1 1 20 20 GLY HA3 H 1 3.81 0.01 . 2 . . . . . . . . 4332 1 58 . 1 1 20 20 GLY N N 15 118.44 0.01 . 1 . . . . . . . . 4332 1 59 . 1 1 21 21 GLY H H 1 7.98 0.01 . 1 . . . . . . . . 4332 1 60 . 1 1 21 21 GLY HA2 H 1 3.60 0.01 . 2 . . . . . . . . 4332 1 61 . 1 1 21 21 GLY HA3 H 1 4.11 0.01 . 2 . . . . . . . . 4332 1 62 . 1 1 21 21 GLY N N 15 127.65 0.01 . 1 . . . . . . . . 4332 1 63 . 1 1 22 22 VAL H H 1 7.06 0.01 . 1 . . . . . . . . 4332 1 64 . 1 1 22 22 VAL HA H 1 3.73 0.01 . 1 . . . . . . . . 4332 1 65 . 1 1 22 22 VAL N N 15 122.62 0.01 . 1 . . . . . . . . 4332 1 66 . 1 1 23 23 SER H H 1 8.12 0.01 . 1 . . . . . . . . 4332 1 67 . 1 1 23 23 SER HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 68 . 1 1 23 23 SER N N 15 122.26 0.01 . 1 . . . . . . . . 4332 1 69 . 1 1 24 24 LEU H H 1 9.64 0.01 . 1 . . . . . . . . 4332 1 70 . 1 1 24 24 LEU N N 15 119.68 0.01 . 1 . . . . . . . . 4332 1 71 . 1 1 26 26 GLU H H 1 7.03 0.01 . 1 . . . . . . . . 4332 1 72 . 1 1 26 26 GLU HA H 1 3.73 0.01 . 1 . . . . . . . . 4332 1 73 . 1 1 26 26 GLU N N 15 112.64 0.01 . 1 . . . . . . . . 4332 1 74 . 1 1 27 27 TRP H H 1 8.16 0.01 . 1 . . . . . . . . 4332 1 75 . 1 1 27 27 TRP HA H 1 4.50 0.01 . 1 . . . . . . . . 4332 1 76 . 1 1 27 27 TRP N N 15 123.64 0.01 . 1 . . . . . . . . 4332 1 77 . 1 1 28 28 VAL H H 1 8.87 0.01 . 1 . . . . . . . . 4332 1 78 . 1 1 28 28 VAL HA H 1 3.47 0.01 . 1 . . . . . . . . 4332 1 79 . 1 1 28 28 VAL N N 15 123.84 0.01 . 1 . . . . . . . . 4332 1 80 . 1 1 29 29 CYS H H 1 7.57 0.01 . 1 . . . . . . . . 4332 1 81 . 1 1 29 29 CYS N N 15 120.26 0.01 . 1 . . . . . . . . 4332 1 82 . 1 1 30 30 THR H H 1 8.41 0.01 . 1 . . . . . . . . 4332 1 83 . 1 1 30 30 THR N N 15 117.67 0.01 . 1 . . . . . . . . 4332 1 84 . 1 1 31 31 THR H H 1 8.80 0.01 . 1 . . . . . . . . 4332 1 85 . 1 1 31 31 THR HA H 1 3.80 0.01 . 1 . . . . . . . . 4332 1 86 . 1 1 31 31 THR N N 15 114.03 0.01 . 1 . . . . . . . . 4332 1 87 . 1 1 32 32 PHE H H 1 7.72 0.01 . 1 . . . . . . . . 4332 1 88 . 1 1 32 32 PHE N N 15 125.34 0.01 . 1 . . . . . . . . 4332 1 89 . 1 1 33 33 HIS H H 1 7.48 0.01 . 1 . . . . . . . . 4332 1 90 . 1 1 33 33 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4332 1 91 . 1 1 33 33 HIS N N 15 116.51 0.01 . 1 . . . . . . . . 4332 1 92 . 1 1 34 34 THR H H 1 7.84 0.01 . 1 . . . . . . . . 4332 1 93 . 1 1 34 34 THR HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 94 . 1 1 34 34 THR N N 15 115.80 0.01 . 1 . . . . . . . . 4332 1 95 . 1 1 35 35 SER H H 1 8.16 0.01 . 1 . . . . . . . . 4332 1 96 . 1 1 35 35 SER HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 97 . 1 1 35 35 SER N N 15 110.77 0.01 . 1 . . . . . . . . 4332 1 98 . 1 1 36 36 GLY H H 1 7.96 0.01 . 1 . . . . . . . . 4332 1 99 . 1 1 36 36 GLY HA2 H 1 3.56 0.01 . 2 . . . . . . . . 4332 1 100 . 1 1 36 36 GLY HA3 H 1 3.17 0.01 . 2 . . . . . . . . 4332 1 101 . 1 1 36 36 GLY N N 15 116.29 0.01 . 1 . . . . . . . . 4332 1 102 . 1 1 37 37 TYR H H 1 7.02 0.01 . 1 . . . . . . . . 4332 1 103 . 1 1 37 37 TYR HA H 1 3.86 0.01 . 1 . . . . . . . . 4332 1 104 . 1 1 37 37 TYR N N 15 105.75 0.01 . 1 . . . . . . . . 4332 1 105 . 1 1 38 38 ASP H H 1 7.18 0.01 . 1 . . . . . . . . 4332 1 106 . 1 1 38 38 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . 4332 1 107 . 1 1 38 38 ASP N N 15 118.73 0.01 . 1 . . . . . . . . 4332 1 108 . 1 1 39 39 THR H H 1 7.83 0.01 . 1 . . . . . . . . 4332 1 109 . 1 1 39 39 THR HA H 1 3.90 0.01 . 1 . . . . . . . . 4332 1 110 . 1 1 39 39 THR N N 15 115.36 0.01 . 1 . . . . . . . . 4332 1 111 . 1 1 40 40 GLU H H 1 8.13 0.01 . 1 . . . . . . . . 4332 1 112 . 1 1 40 40 GLU HA H 1 4.63 0.01 . 1 . . . . . . . . 4332 1 113 . 1 1 40 40 GLU N N 15 114.42 0.01 . 1 . . . . . . . . 4332 1 114 . 1 1 41 41 ALA H H 1 6.89 0.01 . 1 . . . . . . . . 4332 1 115 . 1 1 41 41 ALA HA H 1 3.90 0.01 . 1 . . . . . . . . 4332 1 116 . 1 1 41 41 ALA N N 15 122.84 0.01 . 1 . . . . . . . . 4332 1 117 . 1 1 42 42 ILE H H 1 8.09 0.01 . 1 . . . . . . . . 4332 1 118 . 1 1 42 42 ILE HA H 1 4.20 0.01 . 1 . . . . . . . . 4332 1 119 . 1 1 42 42 ILE N N 15 121.02 0.01 . 1 . . . . . . . . 4332 1 120 . 1 1 43 43 VAL H H 1 8.45 0.01 . 1 . . . . . . . . 4332 1 121 . 1 1 43 43 VAL HA H 1 4.20 0.01 . 1 . . . . . . . . 4332 1 122 . 1 1 43 43 VAL N N 15 128.14 0.01 . 1 . . . . . . . . 4332 1 123 . 1 1 44 44 GLN H H 1 8.80 0.01 . 1 . . . . . . . . 4332 1 124 . 1 1 44 44 GLN HA H 1 4.80 0.01 . 1 . . . . . . . . 4332 1 125 . 1 1 44 44 GLN N N 15 127.03 0.01 . 1 . . . . . . . . 4332 1 126 . 1 1 45 45 ASN H H 1 8.77 0.01 . 1 . . . . . . . . 4332 1 127 . 1 1 45 45 ASN HA H 1 4.93 0.01 . 1 . . . . . . . . 4332 1 128 . 1 1 45 45 ASN N N 15 124.05 0.01 . 1 . . . . . . . . 4332 1 129 . 1 1 46 46 ASN H H 1 9.04 0.01 . 1 . . . . . . . . 4332 1 130 . 1 1 46 46 ASN N N 15 119.23 0.01 . 1 . . . . . . . . 4332 1 131 . 1 1 47 47 ASP H H 1 8.57 0.01 . 1 . . . . . . . . 4332 1 132 . 1 1 47 47 ASP HA H 1 4.60 0.01 . 1 . . . . . . . . 4332 1 133 . 1 1 47 47 ASP N N 15 117.74 0.01 . 1 . . . . . . . . 4332 1 134 . 1 1 48 48 SER H H 1 7.80 0.01 . 1 . . . . . . . . 4332 1 135 . 1 1 48 48 SER HA H 1 4.90 0.01 . 1 . . . . . . . . 4332 1 136 . 1 1 48 48 SER N N 15 113.44 0.01 . 1 . . . . . . . . 4332 1 137 . 1 1 49 49 THR H H 1 8.52 0.01 . 1 . . . . . . . . 4332 1 138 . 1 1 49 49 THR HA H 1 4.97 0.01 . 1 . . . . . . . . 4332 1 139 . 1 1 49 49 THR N N 15 118.87 0.01 . 1 . . . . . . . . 4332 1 140 . 1 1 50 50 GLU H H 1 8.83 0.01 . 1 . . . . . . . . 4332 1 141 . 1 1 50 50 GLU HA H 1 4.63 0.01 . 1 . . . . . . . . 4332 1 142 . 1 1 50 50 GLU N N 15 124.75 0.01 . 1 . . . . . . . . 4332 1 143 . 1 1 51 51 TYR H H 1 8.41 0.01 . 1 . . . . . . . . 4332 1 144 . 1 1 51 51 TYR HA H 1 4.16 0.01 . 1 . . . . . . . . 4332 1 145 . 1 1 51 51 TYR N N 15 117.67 0.01 . 1 . . . . . . . . 4332 1 146 . 1 1 52 52 GLY H H 1 9.51 0.01 . 1 . . . . . . . . 4332 1 147 . 1 1 52 52 GLY N N 15 112.11 0.01 . 1 . . . . . . . . 4332 1 148 . 1 1 53 53 LEU H H 1 10.15 0.01 . 1 . . . . . . . . 4332 1 149 . 1 1 53 53 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . 4332 1 150 . 1 1 53 53 LEU N N 15 123.78 0.01 . 1 . . . . . . . . 4332 1 151 . 1 1 54 54 PHE H H 1 8.74 0.01 . 1 . . . . . . . . 4332 1 152 . 1 1 54 54 PHE HA H 1 4.46 0.01 . 1 . . . . . . . . 4332 1 153 . 1 1 54 54 PHE N N 15 109.00 0.01 . 1 . . . . . . . . 4332 1 154 . 1 1 55 55 GLN H H 1 8.05 0.01 . 1 . . . . . . . . 4332 1 155 . 1 1 55 55 GLN HA H 1 3.64 0.01 . 1 . . . . . . . . 4332 1 156 . 1 1 55 55 GLN N N 15 117.05 0.01 . 1 . . . . . . . . 4332 1 157 . 1 1 56 56 ILE H H 1 8.20 0.01 . 1 . . . . . . . . 4332 1 158 . 1 1 56 56 ILE HA H 1 3.64 0.01 . 1 . . . . . . . . 4332 1 159 . 1 1 56 56 ILE N N 15 124.22 0.01 . 1 . . . . . . . . 4332 1 160 . 1 1 57 57 ASN H H 1 7.49 0.01 . 1 . . . . . . . . 4332 1 161 . 1 1 57 57 ASN HA H 1 5.91 0.01 . 1 . . . . . . . . 4332 1 162 . 1 1 57 57 ASN N N 15 125.60 0.01 . 1 . . . . . . . . 4332 1 163 . 1 1 58 58 ASN H H 1 8.45 0.01 . 1 . . . . . . . . 4332 1 164 . 1 1 58 58 ASN HA H 1 5.31 0.01 . 1 . . . . . . . . 4332 1 165 . 1 1 58 58 ASN N N 15 118.17 0.01 . 1 . . . . . . . . 4332 1 166 . 1 1 59 59 LYS H H 1 8.83 0.01 . 1 . . . . . . . . 4332 1 167 . 1 1 59 59 LYS HA H 1 4.33 0.01 . 1 . . . . . . . . 4332 1 168 . 1 1 59 59 LYS N N 15 119.64 0.01 . 1 . . . . . . . . 4332 1 169 . 1 1 60 60 ILE H H 1 7.67 0.01 . 1 . . . . . . . . 4332 1 170 . 1 1 60 60 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 4332 1 171 . 1 1 60 60 ILE N N 15 111.80 0.01 . 1 . . . . . . . . 4332 1 172 . 1 1 61 61 TRP H H 1 6.50 0.01 . 1 . . . . . . . . 4332 1 173 . 1 1 61 61 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 174 . 1 1 61 61 TRP N N 15 118.24 0.01 . 1 . . . . . . . . 4332 1 175 . 1 1 62 62 CYS H H 1 8.03 0.01 . 1 . . . . . . . . 4332 1 176 . 1 1 62 62 CYS HA H 1 5.79 0.01 . 1 . . . . . . . . 4332 1 177 . 1 1 62 62 CYS N N 15 112.31 0.01 . 1 . . . . . . . . 4332 1 178 . 1 1 63 63 LYS H H 1 8.23 0.01 . 1 . . . . . . . . 4332 1 179 . 1 1 63 63 LYS HA H 1 4.92 0.01 . 1 . . . . . . . . 4332 1 180 . 1 1 63 63 LYS N N 15 122.53 0.01 . 1 . . . . . . . . 4332 1 181 . 1 1 64 64 ASN H H 1 8.50 0.01 . 1 . . . . . . . . 4332 1 182 . 1 1 64 64 ASN N N 15 128.14 0.01 . 1 . . . . . . . . 4332 1 183 . 1 1 65 65 ASP H H 1 8.19 0.01 . 1 . . . . . . . . 4332 1 184 . 1 1 65 65 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 4332 1 185 . 1 1 65 65 ASP N N 15 114.78 0.01 . 1 . . . . . . . . 4332 1 186 . 1 1 66 66 GLN H H 1 7.95 0.01 . 1 . . . . . . . . 4332 1 187 . 1 1 66 66 GLN HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 188 . 1 1 66 66 GLN N N 15 119.14 0.01 . 1 . . . . . . . . 4332 1 189 . 1 1 67 67 ASP H H 1 7.99 0.01 . 1 . . . . . . . . 4332 1 190 . 1 1 67 67 ASP HA H 1 5.31 0.01 . 1 . . . . . . . . 4332 1 191 . 1 1 67 67 ASP N N 15 113.89 0.01 . 1 . . . . . . . . 4332 1 192 . 1 1 69 69 HIS H H 1 7.77 0.01 . 1 . . . . . . . . 4332 1 193 . 1 1 69 69 HIS HA H 1 3.34 0.01 . 1 . . . . . . . . 4332 1 194 . 1 1 69 69 HIS N N 15 115.63 0.01 . 1 . . . . . . . . 4332 1 195 . 1 1 70 70 SER H H 1 7.01 0.01 . 1 . . . . . . . . 4332 1 196 . 1 1 70 70 SER N N 15 113.13 0.01 . 1 . . . . . . . . 4332 1 197 . 1 1 71 71 SER H H 1 8.12 0.01 . 1 . . . . . . . . 4332 1 198 . 1 1 71 71 SER HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 199 . 1 1 71 71 SER N N 15 122.04 0.01 . 1 . . . . . . . . 4332 1 200 . 1 1 72 72 ASN H H 1 8.01 0.01 . 1 . . . . . . . . 4332 1 201 . 1 1 72 72 ASN HA H 1 3.60 0.01 . 1 . . . . . . . . 4332 1 202 . 1 1 72 72 ASN N N 15 116.96 0.01 . 1 . . . . . . . . 4332 1 203 . 1 1 73 73 ILE H H 1 8.83 0.01 . 1 . . . . . . . . 4332 1 204 . 1 1 73 73 ILE HA H 1 3.56 0.01 . 1 . . . . . . . . 4332 1 205 . 1 1 73 73 ILE N N 15 120.22 0.01 . 1 . . . . . . . . 4332 1 206 . 1 1 74 74 CYS H H 1 9.55 0.01 . 1 . . . . . . . . 4332 1 207 . 1 1 74 74 CYS HA H 1 4.20 0.01 . 1 . . . . . . . . 4332 1 208 . 1 1 74 74 CYS N N 15 113.27 0.01 . 1 . . . . . . . . 4332 1 209 . 1 1 75 75 ASN H H 1 8.02 0.01 . 1 . . . . . . . . 4332 1 210 . 1 1 75 75 ASN HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 211 . 1 1 75 75 ASN N N 15 121.19 0.01 . 1 . . . . . . . . 4332 1 212 . 1 1 76 76 ILE H H 1 9.32 0.01 . 1 . . . . . . . . 4332 1 213 . 1 1 76 76 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 4332 1 214 . 1 1 76 76 ILE N N 15 121.27 0.01 . 1 . . . . . . . . 4332 1 215 . 1 1 77 77 SER H H 1 7.79 0.01 . 1 . . . . . . . . 4332 1 216 . 1 1 77 77 SER HA H 1 4.93 0.01 . 1 . . . . . . . . 4332 1 217 . 1 1 77 77 SER N N 15 119.92 0.01 . 1 . . . . . . . . 4332 1 218 . 1 1 78 78 CYS H H 1 8.41 0.01 . 1 . . . . . . . . 4332 1 219 . 1 1 78 78 CYS HA H 1 4.93 0.01 . 1 . . . . . . . . 4332 1 220 . 1 1 78 78 CYS N N 15 123.64 0.01 . 1 . . . . . . . . 4332 1 221 . 1 1 79 79 ASP H H 1 8.13 0.01 . 1 . . . . . . . . 4332 1 222 . 1 1 79 79 ASP HA H 1 3.94 0.01 . 1 . . . . . . . . 4332 1 223 . 1 1 79 79 ASP N N 15 115.45 0.01 . 1 . . . . . . . . 4332 1 224 . 1 1 80 80 LYS H H 1 7.58 0.01 . 1 . . . . . . . . 4332 1 225 . 1 1 80 80 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4332 1 226 . 1 1 80 80 LYS N N 15 120.71 0.01 . 1 . . . . . . . . 4332 1 227 . 1 1 81 81 PHE H H 1 8.17 0.01 . 1 . . . . . . . . 4332 1 228 . 1 1 81 81 PHE HA H 1 5.57 0.01 . 1 . . . . . . . . 4332 1 229 . 1 1 81 81 PHE N N 15 121.42 0.01 . 1 . . . . . . . . 4332 1 230 . 1 1 82 82 LEU H H 1 6.96 0.01 . 1 . . . . . . . . 4332 1 231 . 1 1 82 82 LEU HA H 1 5.74 0.01 . 1 . . . . . . . . 4332 1 232 . 1 1 82 82 LEU N N 15 113.49 0.01 . 1 . . . . . . . . 4332 1 233 . 1 1 83 83 ASP H H 1 7.45 0.01 . 1 . . . . . . . . 4332 1 234 . 1 1 83 83 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . 4332 1 235 . 1 1 83 83 ASP N N 15 118.51 0.01 . 1 . . . . . . . . 4332 1 236 . 1 1 84 84 ASP H H 1 7.94 0.01 . 1 . . . . . . . . 4332 1 237 . 1 1 84 84 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . 4332 1 238 . 1 1 84 84 ASP N N 15 113.44 0.01 . 1 . . . . . . . . 4332 1 239 . 1 1 85 85 ASP H H 1 7.37 0.01 . 1 . . . . . . . . 4332 1 240 . 1 1 85 85 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 4332 1 241 . 1 1 85 85 ASP N N 15 117.60 0.01 . 1 . . . . . . . . 4332 1 242 . 1 1 86 86 LEU H H 1 9.57 0.01 . 1 . . . . . . . . 4332 1 243 . 1 1 86 86 LEU HA H 1 4.63 0.01 . 1 . . . . . . . . 4332 1 244 . 1 1 86 86 LEU N N 15 128.99 0.01 . 1 . . . . . . . . 4332 1 245 . 1 1 87 87 THR H H 1 8.44 0.01 . 1 . . . . . . . . 4332 1 246 . 1 1 87 87 THR HA H 1 3.64 0.01 . 1 . . . . . . . . 4332 1 247 . 1 1 87 87 THR N N 15 115.06 0.01 . 1 . . . . . . . . 4332 1 248 . 1 1 88 88 ASP H H 1 8.10 0.01 . 1 . . . . . . . . 4332 1 249 . 1 1 88 88 ASP HA H 1 4.24 0.01 . 1 . . . . . . . . 4332 1 250 . 1 1 88 88 ASP N N 15 120.39 0.01 . 1 . . . . . . . . 4332 1 251 . 1 1 89 89 ASP H H 1 10.44 0.01 . 1 . . . . . . . . 4332 1 252 . 1 1 89 89 ASP HA H 1 3.90 0.01 . 1 . . . . . . . . 4332 1 253 . 1 1 89 89 ASP N N 15 125.51 0.01 . 1 . . . . . . . . 4332 1 254 . 1 1 90 90 ILE H H 1 8.55 0.01 . 1 . . . . . . . . 4332 1 255 . 1 1 90 90 ILE HA H 1 2.79 0.01 . 1 . . . . . . . . 4332 1 256 . 1 1 90 90 ILE N N 15 117.02 0.01 . 1 . . . . . . . . 4332 1 257 . 1 1 91 91 VAL H H 1 7.48 0.01 . 1 . . . . . . . . 4332 1 258 . 1 1 91 91 VAL HA H 1 3.26 0.01 . 1 . . . . . . . . 4332 1 259 . 1 1 91 91 VAL N N 15 120.24 0.01 . 1 . . . . . . . . 4332 1 260 . 1 1 92 92 CYS H H 1 7.67 0.01 . 1 . . . . . . . . 4332 1 261 . 1 1 92 92 CYS HA H 1 4.67 0.01 . 1 . . . . . . . . 4332 1 262 . 1 1 92 92 CYS N N 15 117.42 0.01 . 1 . . . . . . . . 4332 1 263 . 1 1 93 93 VAL H H 1 8.56 0.01 . 1 . . . . . . . . 4332 1 264 . 1 1 93 93 VAL HA H 1 3.10 0.01 . 1 . . . . . . . . 4332 1 265 . 1 1 93 93 VAL N N 15 121.63 0.01 . 1 . . . . . . . . 4332 1 266 . 1 1 94 94 LYS H H 1 7.86 0.01 . 1 . . . . . . . . 4332 1 267 . 1 1 94 94 LYS HA H 1 3.47 0.01 . 1 . . . . . . . . 4332 1 268 . 1 1 94 94 LYS N N 15 117.23 0.01 . 1 . . . . . . . . 4332 1 269 . 1 1 95 95 LYS H H 1 7.12 0.01 . 1 . . . . . . . . 4332 1 270 . 1 1 95 95 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4332 1 271 . 1 1 95 95 LYS N N 15 117.90 0.01 . 1 . . . . . . . . 4332 1 272 . 1 1 96 96 ILE H H 1 8.04 0.01 . 1 . . . . . . . . 4332 1 273 . 1 1 96 96 ILE HA H 1 3.00 0.01 . 1 . . . . . . . . 4332 1 274 . 1 1 96 96 ILE N N 15 121.73 0.01 . 1 . . . . . . . . 4332 1 275 . 1 1 97 97 LEU H H 1 9.14 0.01 . 1 . . . . . . . . 4332 1 276 . 1 1 97 97 LEU HA H 1 3.77 0.01 . 1 . . . . . . . . 4332 1 277 . 1 1 97 97 LEU N N 15 121.64 0.01 . 1 . . . . . . . . 4332 1 278 . 1 1 98 98 ASP H H 1 8.52 0.01 . 1 . . . . . . . . 4332 1 279 . 1 1 98 98 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 4332 1 280 . 1 1 98 98 ASP N N 15 118.24 0.01 . 1 . . . . . . . . 4332 1 281 . 1 1 99 99 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 4332 1 282 . 1 1 99 99 LYS HA H 1 4.46 0.01 . 1 . . . . . . . . 4332 1 283 . 1 1 99 99 LYS N N 15 118.21 0.01 . 1 . . . . . . . . 4332 1 284 . 1 1 100 100 VAL H H 1 8.94 0.01 . 1 . . . . . . . . 4332 1 285 . 1 1 100 100 VAL HA H 1 4.46 0.01 . 1 . . . . . . . . 4332 1 286 . 1 1 100 100 VAL N N 15 114.82 0.01 . 1 . . . . . . . . 4332 1 287 . 1 1 101 101 GLY H H 1 8.19 0.01 . 1 . . . . . . . . 4332 1 288 . 1 1 101 101 GLY HA2 H 1 4.63 0.01 . 2 . . . . . . . . 4332 1 289 . 1 1 101 101 GLY HA3 H 1 4.27 0.01 . 2 . . . . . . . . 4332 1 290 . 1 1 101 101 GLY N N 15 110.00 0.01 . 1 . . . . . . . . 4332 1 291 . 1 1 102 102 ILE H H 1 8.33 0.01 . 1 . . . . . . . . 4332 1 292 . 1 1 102 102 ILE HA H 1 4.33 0.01 . 1 . . . . . . . . 4332 1 293 . 1 1 102 102 ILE N N 15 117.31 0.01 . 1 . . . . . . . . 4332 1 294 . 1 1 103 103 ASN H H 1 8.29 0.01 . 1 . . . . . . . . 4332 1 295 . 1 1 103 103 ASN HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 296 . 1 1 103 103 ASN N N 15 116.45 0.01 . 1 . . . . . . . . 4332 1 297 . 1 1 104 104 TYR H H 1 7.57 0.01 . 1 . . . . . . . . 4332 1 298 . 1 1 104 104 TYR HA H 1 3.77 0.01 . 1 . . . . . . . . 4332 1 299 . 1 1 104 104 TYR N N 15 120.26 0.01 . 1 . . . . . . . . 4332 1 300 . 1 1 105 105 TRP H H 1 8.19 0.01 . 1 . . . . . . . . 4332 1 301 . 1 1 105 105 TRP HA H 1 4.33 0.01 . 1 . . . . . . . . 4332 1 302 . 1 1 105 105 TRP N N 15 117.10 0.01 . 1 . . . . . . . . 4332 1 303 . 1 1 107 107 ALA H H 1 8.76 0.01 . 1 . . . . . . . . 4332 1 304 . 1 1 107 107 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 4332 1 305 . 1 1 107 107 ALA N N 15 116.10 0.01 . 1 . . . . . . . . 4332 1 306 . 1 1 108 108 HIS H H 1 7.80 0.01 . 1 . . . . . . . . 4332 1 307 . 1 1 108 108 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4332 1 308 . 1 1 108 108 HIS N N 15 115.09 0.01 . 1 . . . . . . . . 4332 1 309 . 1 1 111 111 LEU H H 1 7.71 0.01 . 1 . . . . . . . . 4332 1 310 . 1 1 111 111 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 311 . 1 1 111 111 LEU N N 15 113.93 0.01 . 1 . . . . . . . . 4332 1 312 . 1 1 112 112 CYS H H 1 7.34 0.01 . 1 . . . . . . . . 4332 1 313 . 1 1 112 112 CYS HA H 1 5.06 0.01 . 1 . . . . . . . . 4332 1 314 . 1 1 112 112 CYS N N 15 116.84 0.01 . 1 . . . . . . . . 4332 1 315 . 1 1 113 113 SER H H 1 8.13 0.01 . 1 . . . . . . . . 4332 1 316 . 1 1 113 113 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 4332 1 317 . 1 1 113 113 SER N N 15 111.01 0.01 . 1 . . . . . . . . 4332 1 318 . 1 1 114 114 GLU H H 1 7.74 0.01 . 1 . . . . . . . . 4332 1 319 . 1 1 114 114 GLU HA H 1 4.50 0.01 . 1 . . . . . . . . 4332 1 320 . 1 1 114 114 GLU N N 15 118.37 0.01 . 1 . . . . . . . . 4332 1 321 . 1 1 115 115 LYS H H 1 8.84 0.01 . 1 . . . . . . . . 4332 1 322 . 1 1 115 115 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4332 1 323 . 1 1 115 115 LYS N N 15 118.30 0.01 . 1 . . . . . . . . 4332 1 324 . 1 1 116 116 LEU H H 1 8.55 0.01 . 1 . . . . . . . . 4332 1 325 . 1 1 116 116 LEU HA H 1 4.50 0.01 . 1 . . . . . . . . 4332 1 326 . 1 1 116 116 LEU N N 15 119.35 0.01 . 1 . . . . . . . . 4332 1 327 . 1 1 117 117 ASP H H 1 8.41 0.01 . 1 . . . . . . . . 4332 1 328 . 1 1 117 117 ASP HA H 1 4.16 0.01 . 1 . . . . . . . . 4332 1 329 . 1 1 117 117 ASP N N 15 117.67 0.01 . 1 . . . . . . . . 4332 1 330 . 1 1 118 118 GLN H H 1 8.09 0.01 . 1 . . . . . . . . 4332 1 331 . 1 1 118 118 GLN HA H 1 3.99 0.01 . 1 . . . . . . . . 4332 1 332 . 1 1 118 118 GLN N N 15 115.80 0.01 . 1 . . . . . . . . 4332 1 333 . 1 1 119 119 TRP H H 1 7.83 0.01 . 1 . . . . . . . . 4332 1 334 . 1 1 119 119 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 4332 1 335 . 1 1 119 119 TRP N N 15 121.48 0.01 . 1 . . . . . . . . 4332 1 336 . 1 1 120 120 LEU H H 1 6.97 0.01 . 1 . . . . . . . . 4332 1 337 . 1 1 120 120 LEU HA H 1 4.24 0.01 . 1 . . . . . . . . 4332 1 338 . 1 1 120 120 LEU N N 15 115.27 0.01 . 1 . . . . . . . . 4332 1 339 . 1 1 121 121 CYS H H 1 7.02 0.01 . 1 . . . . . . . . 4332 1 340 . 1 1 121 121 CYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4332 1 341 . 1 1 121 121 CYS N N 15 118.60 0.01 . 1 . . . . . . . . 4332 1 342 . 1 1 122 122 GLU H H 1 8.70 0.01 . 1 . . . . . . . . 4332 1 343 . 1 1 122 122 GLU HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 344 . 1 1 122 122 GLU N N 15 124.30 0.01 . 1 . . . . . . . . 4332 1 345 . 1 1 123 123 LYS H H 1 8.02 0.01 . 1 . . . . . . . . 4332 1 346 . 1 1 123 123 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4332 1 347 . 1 1 123 123 LYS N N 15 121.19 0.01 . 1 . . . . . . . . 4332 1 348 . 1 1 124 124 LEU H H 1 7.84 0.01 . 1 . . . . . . . . 4332 1 349 . 1 1 124 124 LEU HA H 1 4.11 0.01 . 1 . . . . . . . . 4332 1 350 . 1 1 124 124 LEU N N 15 129.83 0.01 . 1 . . . . . . . . 4332 1 stop_ save_