data_4011 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4011 _Entry.Title ; 1H and 15N Assignments and Secondary Structure of the Starch-binding Domain of Glucoamylase from Aspergillus niger ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1996-03-01 _Entry.Accession_date 1997-03-19 _Entry.Last_release_date . _Entry.Original_release_date . _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 ; The data reported here represents the starch binding domain (residues 509-616) of intact glucoamylase (EC 3.2.1.3; 1,4-alpha-D-glucan glucohydrolase). In this study, multiple chemical shifts were observed for a number of amino acid residues due to cis-trans isomerisation of proline residues and/or glycosylation at threonine residues. The submitted chemical shifts have been grouped into six different save frames: (1) resonances from amino acid residues that do not exhibit multiple chemical shifts (save frame 'single_shifts'), (2) resonances showing multiple shifts due to cis-trans isomerisation of residue P512 (save frames '512_cis' and '512_trans'), (3) resonances showing multiple shifts due to cis-trans isomerisation of residue P570 (save frames '570_cis' and '570_trans'), and (4) residue A514 which is affected by glycosylation (save frame '514'). ; _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 Amanda Jacks . J. . 4011 2 Kay Sorimachi . . . 4011 3 Marie-Francoise 'Le Gal-Coeffet' . . . 4011 4 Gary Williamson . . . 4011 5 David Archer . B. . 4011 6 Michael Williamson . P. . 4011 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 9 4011 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 108 4011 '1H chemical shifts' 725 4011 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 . . 2010-06-17 . update BMRB 'Complete natural source information' 4011 1 . . 2000-11-10 . reformat BMRB 'Format updated to NMR-STAR version 2.1' 4011 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4011 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96067700 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Jacks, A.J., Sorimachi, K., Le Gal-Coeffe, M-F., Williamson, G., Archer, D.B., and Williamson, M.P., "1H and 15N Assignments and Secondary Structure of the Starch-binding Domain of Glucoamylase from Aspergillus niger," Eur. J. Biochem., 233, 568-578 (1995). ; _Citation.Title ; 1H and 15N Assignments and Secondary Structure of the Starch-binding Domain of Glucoamylase from Aspergillus niger ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 233 _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 568 _Citation.Page_last 578 _Citation.Year 1995 _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 Amanda Jacks . J. . 4011 1 2 Kay Sorimachi . . . 4011 1 3 Marie-Francoise 'Le Gal-Coeffet' . . . 4011 1 4 Gary Williamson . . . 4011 1 5 David Archer . B. . 4011 1 6 Michael Williamson . P. . 4011 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID glucoamylase 4011 1 NMR 4011 1 'nuclear magnetic resonance' 4011 1 protein 4011 1 'resonance assignments' 4011 1 SBD 4011 1 'secondary structure' 4011 1 'starch binding domain' 4011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_G1-SBD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_G1-SBD _Assembly.Entry_ID 4011 _Assembly.ID 1 _Assembly.Name 'Starch binding domain' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _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 4011 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 'Starch binding domain' 1 $G1-SBD . . . native . . . . . 4011 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 . . CYS 1 1 SG . 1 . 1 CYS 96 96 SG . . . . . . . . . . 4011 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 CYS 96 96 HG . . . . 4011 1 1 . 1 1 CYS 1 1 HG . . . . 4011 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID G1-SBD abbreviation 4011 1 'Starch binding domain' system 4011 1 stop_ loop_ _Atom_type.ID _Atom_type.Symbol _Atom_type.Atomic_number _Atom_type.Isotope_number _Atom_type.Oxidation_number _Atom_type.Paramagnetic _Atom_type.Electron_configuration _Atom_type.Unpaired_electron_number _Atom_type.Atomic_mass _Atom_type.Van_der_Vaals_radii _Atom_type.Entry_ID _Atom_type.Assembly_ID 1 . . . . . . . . . 4011 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding domain of a glucohydrolase' 4011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G1-SBD _Entity.Sf_category entity _Entity.Sf_framecode G1-SBD _Entity.Entry_ID 4011 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Starch binding domain' _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 ; CTTPTAVAVTFDLTATTTYG ENIYLVGSISQLGDWETSDG IALSADKYTSSDPLWYVTVT LPAGESFEYKFIRIESDDSV EWESDPNREYTVPQACGTST ATVTDTWR ; _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 108 _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11428 . "a disulfide-deficient mutant of the starch-binding domain of glucoamylase" . . . . . 99.07 110 99.07 99.07 4.07e-67 . . . . 4011 1 2 no PDB 1AC0 . "Glucoamylase, Granular Starch-Binding Domain Complex With Cyclodextrin, Nmr, Minimized Average Structure" . . . . . 100.00 108 100.00 100.00 1.01e-69 . . . . 4011 1 3 no PDB 1ACZ . "Glucoamylase, Granular Starch-Binding Domain Complex With Cyclodextrin, Nmr, 5 Structures" . . . . . 99.07 108 100.00 100.00 9.89e-69 . . . . 4011 1 4 no PDB 1KUL . "Glucoamylase, Granular Starch-Binding Domain, Nmr, 5 Structures" . . . . . 100.00 108 100.00 100.00 1.01e-69 . . . . 4011 1 5 no PDB 1KUM . "Glucoamylase, Granular Starch-Binding Domain, Nmr, Minimized Average Structure" . . . . . 100.00 108 100.00 100.00 1.01e-69 . . . . 4011 1 6 no DBJ BAA00331 . "glucoamylase I precursor [Aspergillus kawachii]" . . . . . 100.00 639 97.22 99.07 1.08e-63 . . . . 4011 1 7 no DBJ BAD06004 . "glucoamylase [Aspergillus awamori]" . . . . . 100.00 639 97.22 99.07 2.16e-63 . . . . 4011 1 8 no DBJ GAA90865 . "histidine-tagged glucoamylase [Aspergillus kawachii IFO 4308]" . . . . . 100.00 639 97.22 99.07 1.08e-63 . . . . 4011 1 9 no EMBL CAA25219 . "glucoamylase G1 [Aspergillus niger]" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 10 no EMBL CAA25303 . "preproglucoamylase G1 [Aspergillus niger]" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 11 no EMBL CAK38411 . "glucan 1,4-alpha-glucosidase glaA-Aspergillus niger [Aspergillus niger]" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 12 no GB AAB02927 . "glucoamylase precursor [Aspergillus awamori]" . . . . . 100.00 639 97.22 99.07 1.26e-63 . . . . 4011 1 13 no GB AAB59296 . "preproglucoamylase G1 [Aspergillus awamori]" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 14 no GB AAP04499 . "glucoamylase [Aspergillus niger]" . . . . . 100.00 639 100.00 100.00 2.77e-65 . . . . 4011 1 15 no GB AAT58037 . "glucoamylase [Aspergillus ficuum]" . . . . . 100.00 640 100.00 100.00 2.65e-65 . . . . 4011 1 16 no GB AAT67041 . "glucoamylase [Aspergillus niger]" . . . . . 100.00 640 99.07 99.07 8.85e-65 . . . . 4011 1 17 no PRF 1008149A . "glucoamylase G1" . . . . . 100.00 614 100.00 100.00 1.65e-65 . . . . 4011 1 18 no PRF 1508161A . "glucoamylase I" . . . . . 100.00 640 97.22 99.07 1.09e-63 . . . . 4011 1 19 no REF XP_001390530 . "glucoamylase [Aspergillus niger CBS 513.88]" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 20 no SP P23176 . "RecName: Full=Glucoamylase I; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flag" . . . . . 100.00 639 97.22 99.07 1.08e-63 . . . . 4011 1 21 no SP P69327 . "RecName: Full=Glucoamylase; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flags:" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 22 no SP P69328 . "RecName: Full=Glucoamylase; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flags:" . . . . . 100.00 640 100.00 100.00 2.31e-65 . . . . 4011 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID G1-SBD abbreviation 4011 1 'Starch binding domain' common 4011 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 1 509 CYS . 4011 1 2 510 THR . 4011 1 3 511 THR . 4011 1 4 512 PRO . 4011 1 5 513 THR . 4011 1 6 514 ALA . 4011 1 7 515 VAL . 4011 1 8 516 ALA . 4011 1 9 517 VAL . 4011 1 10 518 THR . 4011 1 11 519 PHE . 4011 1 12 520 ASP . 4011 1 13 521 LEU . 4011 1 14 522 THR . 4011 1 15 523 ALA . 4011 1 16 524 THR . 4011 1 17 525 THR . 4011 1 18 526 THR . 4011 1 19 527 TYR . 4011 1 20 528 GLY . 4011 1 21 529 GLU . 4011 1 22 530 ASN . 4011 1 23 531 ILE . 4011 1 24 532 TYR . 4011 1 25 533 LEU . 4011 1 26 534 VAL . 4011 1 27 535 GLY . 4011 1 28 536 SER . 4011 1 29 537 ILE . 4011 1 30 538 SER . 4011 1 31 539 GLN . 4011 1 32 540 LEU . 4011 1 33 541 GLY . 4011 1 34 542 ASP . 4011 1 35 543 TRP . 4011 1 36 544 GLU . 4011 1 37 545 THR . 4011 1 38 546 SER . 4011 1 39 547 ASP . 4011 1 40 548 GLY . 4011 1 41 549 ILE . 4011 1 42 550 ALA . 4011 1 43 551 LEU . 4011 1 44 552 SER . 4011 1 45 553 ALA . 4011 1 46 554 ASP . 4011 1 47 555 LYS . 4011 1 48 556 TYR . 4011 1 49 557 THR . 4011 1 50 558 SER . 4011 1 51 559 SER . 4011 1 52 560 ASP . 4011 1 53 561 PRO . 4011 1 54 562 LEU . 4011 1 55 563 TRP . 4011 1 56 564 TYR . 4011 1 57 565 VAL . 4011 1 58 566 THR . 4011 1 59 567 VAL . 4011 1 60 568 THR . 4011 1 61 569 LEU . 4011 1 62 570 PRO . 4011 1 63 571 ALA . 4011 1 64 572 GLY . 4011 1 65 573 GLU . 4011 1 66 574 SER . 4011 1 67 575 PHE . 4011 1 68 576 GLU . 4011 1 69 577 TYR . 4011 1 70 578 LYS . 4011 1 71 579 PHE . 4011 1 72 580 ILE . 4011 1 73 581 ARG . 4011 1 74 582 ILE . 4011 1 75 583 GLU . 4011 1 76 584 SER . 4011 1 77 585 ASP . 4011 1 78 586 ASP . 4011 1 79 587 SER . 4011 1 80 588 VAL . 4011 1 81 589 GLU . 4011 1 82 590 TRP . 4011 1 83 591 GLU . 4011 1 84 592 SER . 4011 1 85 593 ASP . 4011 1 86 594 PRO . 4011 1 87 595 ASN . 4011 1 88 596 ARG . 4011 1 89 597 GLU . 4011 1 90 598 TYR . 4011 1 91 599 THR . 4011 1 92 600 VAL . 4011 1 93 601 PRO . 4011 1 94 602 GLN . 4011 1 95 603 ALA . 4011 1 96 604 CYS . 4011 1 97 605 GLY . 4011 1 98 606 THR . 4011 1 99 607 SER . 4011 1 100 608 THR . 4011 1 101 609 ALA . 4011 1 102 610 THR . 4011 1 103 611 VAL . 4011 1 104 612 THR . 4011 1 105 613 ASP . 4011 1 106 614 THR . 4011 1 107 615 TRP . 4011 1 108 616 ARG . 4011 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 4011 1 . THR 2 2 4011 1 . THR 3 3 4011 1 . PRO 4 4 4011 1 . THR 5 5 4011 1 . ALA 6 6 4011 1 . VAL 7 7 4011 1 . ALA 8 8 4011 1 . VAL 9 9 4011 1 . THR 10 10 4011 1 . PHE 11 11 4011 1 . ASP 12 12 4011 1 . LEU 13 13 4011 1 . THR 14 14 4011 1 . ALA 15 15 4011 1 . THR 16 16 4011 1 . THR 17 17 4011 1 . THR 18 18 4011 1 . TYR 19 19 4011 1 . GLY 20 20 4011 1 . GLU 21 21 4011 1 . ASN 22 22 4011 1 . ILE 23 23 4011 1 . TYR 24 24 4011 1 . LEU 25 25 4011 1 . VAL 26 26 4011 1 . GLY 27 27 4011 1 . SER 28 28 4011 1 . ILE 29 29 4011 1 . SER 30 30 4011 1 . GLN 31 31 4011 1 . LEU 32 32 4011 1 . GLY 33 33 4011 1 . ASP 34 34 4011 1 . TRP 35 35 4011 1 . GLU 36 36 4011 1 . THR 37 37 4011 1 . SER 38 38 4011 1 . ASP 39 39 4011 1 . GLY 40 40 4011 1 . ILE 41 41 4011 1 . ALA 42 42 4011 1 . LEU 43 43 4011 1 . SER 44 44 4011 1 . ALA 45 45 4011 1 . ASP 46 46 4011 1 . LYS 47 47 4011 1 . TYR 48 48 4011 1 . THR 49 49 4011 1 . SER 50 50 4011 1 . SER 51 51 4011 1 . ASP 52 52 4011 1 . PRO 53 53 4011 1 . LEU 54 54 4011 1 . TRP 55 55 4011 1 . TYR 56 56 4011 1 . VAL 57 57 4011 1 . THR 58 58 4011 1 . VAL 59 59 4011 1 . THR 60 60 4011 1 . LEU 61 61 4011 1 . PRO 62 62 4011 1 . ALA 63 63 4011 1 . GLY 64 64 4011 1 . GLU 65 65 4011 1 . SER 66 66 4011 1 . PHE 67 67 4011 1 . GLU 68 68 4011 1 . TYR 69 69 4011 1 . LYS 70 70 4011 1 . PHE 71 71 4011 1 . ILE 72 72 4011 1 . ARG 73 73 4011 1 . ILE 74 74 4011 1 . GLU 75 75 4011 1 . SER 76 76 4011 1 . ASP 77 77 4011 1 . ASP 78 78 4011 1 . SER 79 79 4011 1 . VAL 80 80 4011 1 . GLU 81 81 4011 1 . TRP 82 82 4011 1 . GLU 83 83 4011 1 . SER 84 84 4011 1 . ASP 85 85 4011 1 . PRO 86 86 4011 1 . ASN 87 87 4011 1 . ARG 88 88 4011 1 . GLU 89 89 4011 1 . TYR 90 90 4011 1 . THR 91 91 4011 1 . VAL 92 92 4011 1 . PRO 93 93 4011 1 . GLN 94 94 4011 1 . ALA 95 95 4011 1 . CYS 96 96 4011 1 . GLY 97 97 4011 1 . THR 98 98 4011 1 . SER 99 99 4011 1 . THR 100 100 4011 1 . ALA 101 101 4011 1 . THR 102 102 4011 1 . VAL 103 103 4011 1 . THR 104 104 4011 1 . ASP 105 105 4011 1 . THR 106 106 4011 1 . TRP 107 107 4011 1 . ARG 108 108 4011 1 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 4011 _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 $G1-SBD . 5061 organism . 'Aspergillus niger' 'Aspergillus niger' . . Eukaryota Fungi Aspergillus niger . . . . . . . . . . . . . . . . . . . . . 4011 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 4011 _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 $G1-SBD . 'recombinant technology' 'Aspergillus niger' fungus . . Aspergillus niger AB4.1 . . . . . . . . . . . . plasmid . . 'pIGF containing the glaA gene and a KEX2 endoproteolytic cleavage site' . . . . . . 4011 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4011 _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 'Starch binding domain' '[U-100% 15N]' . . 1 $G1-SBD . . 1.0 . . mM . . . . 4011 1 2 H2O . . . . . . . 90 . . % . . . . 4011 1 3 D2O . . . . . . . 10 . . % . . . . 4011 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4011 _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 5.2 . n/a 4011 1 temperature 313 . K 4011 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4011 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4011 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct . . . . . . . . . . 4011 1 N 15 H2O protons . . . . ppm 118.04 . indirect 0.101329122 . . . . . . . . . 4011 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4011 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; The chemical shifts recorded in this saveframe are from amino acid residues where only a single set of shifts were observed. ; _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 $sample_one . 4011 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 THR H H 1 7.72 . . 1 . . . . . . . . 4011 1 2 . 1 1 2 2 THR HA H 1 4.66 . . 1 . . . . . . . . 4011 1 3 . 1 1 2 2 THR HB H 1 4.22 . . 1 . . . . . . . . 4011 1 4 . 1 1 2 2 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4011 1 5 . 1 1 2 2 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4011 1 6 . 1 1 2 2 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4011 1 7 . 1 1 3 3 THR H H 1 8.92 . . 1 . . . . . . . . 4011 1 8 . 1 1 3 3 THR HA H 1 4.35 . . 1 . . . . . . . . 4011 1 9 . 1 1 3 3 THR HB H 1 3.93 . . 1 . . . . . . . . 4011 1 10 . 1 1 3 3 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4011 1 11 . 1 1 3 3 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4011 1 12 . 1 1 3 3 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4011 1 13 . 1 1 3 3 THR N N 15 129.6 . . 9 . . . . . . . . 4011 1 14 . 1 1 7 7 VAL H H 1 9.05 . . 1 . . . . . . . . 4011 1 15 . 1 1 7 7 VAL HA H 1 4.11 . . 1 . . . . . . . . 4011 1 16 . 1 1 7 7 VAL HB H 1 1.65 . . 1 . . . . . . . . 4011 1 17 . 1 1 7 7 VAL HG11 H 1 0.48 . . 1 . . . . . . . . 4011 1 18 . 1 1 7 7 VAL HG12 H 1 0.48 . . 1 . . . . . . . . 4011 1 19 . 1 1 7 7 VAL HG13 H 1 0.48 . . 1 . . . . . . . . 4011 1 20 . 1 1 7 7 VAL HG21 H 1 0.84 . . 1 . . . . . . . . 4011 1 21 . 1 1 7 7 VAL HG22 H 1 0.84 . . 1 . . . . . . . . 4011 1 22 . 1 1 7 7 VAL HG23 H 1 0.84 . . 1 . . . . . . . . 4011 1 23 . 1 1 7 7 VAL N N 15 121.5 . . 1 . . . . . . . . 4011 1 24 . 1 1 8 8 ALA H H 1 8.13 . . 1 . . . . . . . . 4011 1 25 . 1 1 8 8 ALA HA H 1 4.55 . . 1 . . . . . . . . 4011 1 26 . 1 1 8 8 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 4011 1 27 . 1 1 8 8 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 4011 1 28 . 1 1 8 8 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 4011 1 29 . 1 1 8 8 ALA N N 15 129.7 . . 1 . . . . . . . . 4011 1 30 . 1 1 9 9 VAL H H 1 9.25 . . 1 . . . . . . . . 4011 1 31 . 1 1 9 9 VAL HA H 1 4.44 . . 1 . . . . . . . . 4011 1 32 . 1 1 9 9 VAL HB H 1 2.15 . . 1 . . . . . . . . 4011 1 33 . 1 1 9 9 VAL HG11 H 1 1.02 . . 1 . . . . . . . . 4011 1 34 . 1 1 9 9 VAL HG12 H 1 1.02 . . 1 . . . . . . . . 4011 1 35 . 1 1 9 9 VAL HG13 H 1 1.02 . . 1 . . . . . . . . 4011 1 36 . 1 1 9 9 VAL HG21 H 1 -0.01 . . 1 . . . . . . . . 4011 1 37 . 1 1 9 9 VAL HG22 H 1 -0.01 . . 1 . . . . . . . . 4011 1 38 . 1 1 9 9 VAL HG23 H 1 -0.01 . . 1 . . . . . . . . 4011 1 39 . 1 1 9 9 VAL N N 15 132.8 . . 1 . . . . . . . . 4011 1 40 . 1 1 10 10 THR H H 1 9.17 . . 1 . . . . . . . . 4011 1 41 . 1 1 10 10 THR HA H 1 5.17 . . 1 . . . . . . . . 4011 1 42 . 1 1 10 10 THR HB H 1 4.04 . . 1 . . . . . . . . 4011 1 43 . 1 1 10 10 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4011 1 44 . 1 1 10 10 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4011 1 45 . 1 1 10 10 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4011 1 46 . 1 1 10 10 THR N N 15 125.3 . . 1 . . . . . . . . 4011 1 47 . 1 1 11 11 PHE H H 1 9.62 . . 1 . . . . . . . . 4011 1 48 . 1 1 11 11 PHE HA H 1 4.75 . . 1 . . . . . . . . 4011 1 49 . 1 1 11 11 PHE HB2 H 1 3.19 . . 1 . . . . . . . . 4011 1 50 . 1 1 11 11 PHE HB3 H 1 3.03 . . 1 . . . . . . . . 4011 1 51 . 1 1 11 11 PHE HD1 H 1 7.1 . . 1 . . . . . . . . 4011 1 52 . 1 1 11 11 PHE HD2 H 1 7.1 . . 1 . . . . . . . . 4011 1 53 . 1 1 11 11 PHE HE1 H 1 6.43 . . 1 . . . . . . . . 4011 1 54 . 1 1 11 11 PHE HE2 H 1 6.43 . . 1 . . . . . . . . 4011 1 55 . 1 1 11 11 PHE HZ H 1 6.53 . . 1 . . . . . . . . 4011 1 56 . 1 1 11 11 PHE N N 15 127.6 . . 1 . . . . . . . . 4011 1 57 . 1 1 12 12 ASP H H 1 9.09 . . 1 . . . . . . . . 4011 1 58 . 1 1 12 12 ASP HA H 1 5.41 . . 1 . . . . . . . . 4011 1 59 . 1 1 12 12 ASP HB3 H 1 2.93 . . 1 . . . . . . . . 4011 1 60 . 1 1 12 12 ASP HB2 H 1 2.7 . . 1 . . . . . . . . 4011 1 61 . 1 1 12 12 ASP N N 15 122.7 . . 1 . . . . . . . . 4011 1 62 . 1 1 13 13 LEU H H 1 9.63 . . 1 . . . . . . . . 4011 1 63 . 1 1 13 13 LEU HA H 1 5.08 . . 1 . . . . . . . . 4011 1 64 . 1 1 13 13 LEU HB2 H 1 1.55 . . 1 . . . . . . . . 4011 1 65 . 1 1 13 13 LEU HB3 H 1 0.5 . . 1 . . . . . . . . 4011 1 66 . 1 1 13 13 LEU HG H 1 1.11 . . 1 . . . . . . . . 4011 1 67 . 1 1 13 13 LEU HD11 H 1 0.43 . . 1 . . . . . . . . 4011 1 68 . 1 1 13 13 LEU HD12 H 1 0.43 . . 1 . . . . . . . . 4011 1 69 . 1 1 13 13 LEU HD13 H 1 0.43 . . 1 . . . . . . . . 4011 1 70 . 1 1 13 13 LEU HD21 H 1 0.19 . . 1 . . . . . . . . 4011 1 71 . 1 1 13 13 LEU HD22 H 1 0.19 . . 1 . . . . . . . . 4011 1 72 . 1 1 13 13 LEU HD23 H 1 0.19 . . 1 . . . . . . . . 4011 1 73 . 1 1 13 13 LEU N N 15 127.8 . . 1 . . . . . . . . 4011 1 74 . 1 1 14 14 THR H H 1 8.75 . . 1 . . . . . . . . 4011 1 75 . 1 1 14 14 THR HA H 1 4.98 . . 1 . . . . . . . . 4011 1 76 . 1 1 14 14 THR HB H 1 4.29 . . 1 . . . . . . . . 4011 1 77 . 1 1 14 14 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4011 1 78 . 1 1 14 14 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4011 1 79 . 1 1 14 14 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4011 1 80 . 1 1 14 14 THR N N 15 124.2 . . 1 . . . . . . . . 4011 1 81 . 1 1 15 15 ALA H H 1 9.03 . . 1 . . . . . . . . 4011 1 82 . 1 1 15 15 ALA HA H 1 4.54 . . 1 . . . . . . . . 4011 1 83 . 1 1 15 15 ALA HB1 H 1 1.04 . . 1 . . . . . . . . 4011 1 84 . 1 1 15 15 ALA HB2 H 1 1.04 . . 1 . . . . . . . . 4011 1 85 . 1 1 15 15 ALA HB3 H 1 1.04 . . 1 . . . . . . . . 4011 1 86 . 1 1 15 15 ALA N N 15 131.3 . . 1 . . . . . . . . 4011 1 87 . 1 1 16 16 THR H H 1 8.54 . . 1 . . . . . . . . 4011 1 88 . 1 1 16 16 THR HA H 1 4.86 . . 1 . . . . . . . . 4011 1 89 . 1 1 16 16 THR HB H 1 4.08 . . 1 . . . . . . . . 4011 1 90 . 1 1 16 16 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4011 1 91 . 1 1 16 16 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4011 1 92 . 1 1 16 16 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4011 1 93 . 1 1 16 16 THR N N 15 118.2 . . 1 . . . . . . . . 4011 1 94 . 1 1 17 17 THR H H 1 8.83 . . 1 . . . . . . . . 4011 1 95 . 1 1 17 17 THR HA H 1 4.67 . . 1 . . . . . . . . 4011 1 96 . 1 1 17 17 THR HB H 1 4.11 . . 1 . . . . . . . . 4011 1 97 . 1 1 17 17 THR HG21 H 1 1.32 . . 1 . . . . . . . . 4011 1 98 . 1 1 17 17 THR HG22 H 1 1.32 . . 1 . . . . . . . . 4011 1 99 . 1 1 17 17 THR HG23 H 1 1.32 . . 1 . . . . . . . . 4011 1 100 . 1 1 17 17 THR N N 15 118.8 . . 1 . . . . . . . . 4011 1 101 . 1 1 18 18 THR H H 1 8.71 . . 1 . . . . . . . . 4011 1 102 . 1 1 18 18 THR HA H 1 4.62 . . 1 . . . . . . . . 4011 1 103 . 1 1 18 18 THR HB H 1 4.2 . . 1 . . . . . . . . 4011 1 104 . 1 1 18 18 THR HG21 H 1 1.16 . . 1 . . . . . . . . 4011 1 105 . 1 1 18 18 THR HG22 H 1 1.16 . . 1 . . . . . . . . 4011 1 106 . 1 1 18 18 THR HG23 H 1 1.16 . . 1 . . . . . . . . 4011 1 107 . 1 1 18 18 THR N N 15 124.2 . . 9 . . . . . . . . 4011 1 108 . 1 1 19 19 TYR H H 1 8.23 . . 1 . . . . . . . . 4011 1 109 . 1 1 19 19 TYR HA H 1 4.26 . . 1 . . . . . . . . 4011 1 110 . 1 1 19 19 TYR HB2 H 1 3.07 . . 1 . . . . . . . . 4011 1 111 . 1 1 19 19 TYR HB3 H 1 2.93 . . 1 . . . . . . . . 4011 1 112 . 1 1 19 19 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4011 1 113 . 1 1 19 19 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4011 1 114 . 1 1 19 19 TYR HE1 H 1 6.86 . . 1 . . . . . . . . 4011 1 115 . 1 1 19 19 TYR HE2 H 1 6.86 . . 1 . . . . . . . . 4011 1 116 . 1 1 19 19 TYR N N 15 120.9 . . 1 . . . . . . . . 4011 1 117 . 1 1 20 20 GLY H H 1 8.53 . . 1 . . . . . . . . 4011 1 118 . 1 1 20 20 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4011 1 119 . 1 1 20 20 GLY HA3 H 1 3.39 . . 2 . . . . . . . . 4011 1 120 . 1 1 20 20 GLY N N 15 108.6 . . 1 . . . . . . . . 4011 1 121 . 1 1 21 21 GLU H H 1 7.48 . . 1 . . . . . . . . 4011 1 122 . 1 1 21 21 GLU HA H 1 4.7 . . 1 . . . . . . . . 4011 1 123 . 1 1 21 21 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 4011 1 124 . 1 1 21 21 GLU HB3 H 1 1.84 . . 2 . . . . . . . . 4011 1 125 . 1 1 21 21 GLU HG2 H 1 2.06 . . 1 . . . . . . . . 4011 1 126 . 1 1 21 21 GLU HG3 H 1 2.06 . . 1 . . . . . . . . 4011 1 127 . 1 1 22 22 ASN H H 1 8.09 . . 1 . . . . . . . . 4011 1 128 . 1 1 22 22 ASN HA H 1 5.17 . . 1 . . . . . . . . 4011 1 129 . 1 1 22 22 ASN HB2 H 1 2.73 . . 1 . . . . . . . . 4011 1 130 . 1 1 22 22 ASN HB3 H 1 2.54 . . 1 . . . . . . . . 4011 1 131 . 1 1 22 22 ASN HD21 H 1 7.55 . . 2 . . . . . . . . 4011 1 132 . 1 1 22 22 ASN HD22 H 1 6.68 . . 2 . . . . . . . . 4011 1 133 . 1 1 22 22 ASN N N 15 120.7 . . 1 . . . . . . . . 4011 1 134 . 1 1 23 23 ILE H H 1 5.48 . . 1 . . . . . . . . 4011 1 135 . 1 1 23 23 ILE HA H 1 4.94 . . 1 . . . . . . . . 4011 1 136 . 1 1 23 23 ILE HB H 1 0.47 . . 1 . . . . . . . . 4011 1 137 . 1 1 23 23 ILE HG12 H 1 -0.26 . . 2 . . . . . . . . 4011 1 138 . 1 1 23 23 ILE HG13 H 1 -0.37 . . 2 . . . . . . . . 4011 1 139 . 1 1 23 23 ILE HG21 H 1 0.72 . . 1 . . . . . . . . 4011 1 140 . 1 1 23 23 ILE HG22 H 1 0.72 . . 1 . . . . . . . . 4011 1 141 . 1 1 23 23 ILE HG23 H 1 0.72 . . 1 . . . . . . . . 4011 1 142 . 1 1 23 23 ILE HD11 H 1 -0.43 . . 1 . . . . . . . . 4011 1 143 . 1 1 23 23 ILE HD12 H 1 -0.43 . . 1 . . . . . . . . 4011 1 144 . 1 1 23 23 ILE HD13 H 1 -0.43 . . 1 . . . . . . . . 4011 1 145 . 1 1 23 23 ILE N N 15 119.5 . . 1 . . . . . . . . 4011 1 146 . 1 1 24 24 TYR H H 1 8.98 . . 1 . . . . . . . . 4011 1 147 . 1 1 24 24 TYR HA H 1 5.24 . . 1 . . . . . . . . 4011 1 148 . 1 1 24 24 TYR HB2 H 1 2.56 . . 1 . . . . . . . . 4011 1 149 . 1 1 24 24 TYR HB3 H 1 2.32 . . 1 . . . . . . . . 4011 1 150 . 1 1 24 24 TYR HD1 H 1 6.62 . . 1 . . . . . . . . 4011 1 151 . 1 1 24 24 TYR HD2 H 1 6.62 . . 1 . . . . . . . . 4011 1 152 . 1 1 24 24 TYR N N 15 126.00 . . 1 . . . . . . . . 4011 1 153 . 1 1 25 25 LEU H H 1 9.08 . . 1 . . . . . . . . 4011 1 154 . 1 1 25 25 LEU HA H 1 4.61 . . 1 . . . . . . . . 4011 1 155 . 1 1 25 25 LEU HB2 H 1 1.52 . . 1 . . . . . . . . 4011 1 156 . 1 1 25 25 LEU HB3 H 1 1.25 . . 1 . . . . . . . . 4011 1 157 . 1 1 25 25 LEU HG H 1 0.83 . . 1 . . . . . . . . 4011 1 158 . 1 1 25 25 LEU HD11 H 1 -0.09 . . 1 . . . . . . . . 4011 1 159 . 1 1 25 25 LEU HD12 H 1 -0.09 . . 1 . . . . . . . . 4011 1 160 . 1 1 25 25 LEU HD13 H 1 -0.09 . . 1 . . . . . . . . 4011 1 161 . 1 1 25 25 LEU HD21 H 1 -0.25 . . 1 . . . . . . . . 4011 1 162 . 1 1 25 25 LEU HD22 H 1 -0.25 . . 1 . . . . . . . . 4011 1 163 . 1 1 25 25 LEU HD23 H 1 -0.25 . . 1 . . . . . . . . 4011 1 164 . 1 1 25 25 LEU N N 15 124.3 . . 1 . . . . . . . . 4011 1 165 . 1 1 26 26 VAL H H 1 8.33 . . 1 . . . . . . . . 4011 1 166 . 1 1 26 26 VAL HA H 1 5.06 . . 1 . . . . . . . . 4011 1 167 . 1 1 26 26 VAL HB H 1 1.91 . . 1 . . . . . . . . 4011 1 168 . 1 1 26 26 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4011 1 169 . 1 1 26 26 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4011 1 170 . 1 1 26 26 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4011 1 171 . 1 1 26 26 VAL HG21 H 1 0.78 . . 1 . . . . . . . . 4011 1 172 . 1 1 26 26 VAL HG22 H 1 0.78 . . 1 . . . . . . . . 4011 1 173 . 1 1 26 26 VAL HG23 H 1 0.78 . . 1 . . . . . . . . 4011 1 174 . 1 1 26 26 VAL N N 15 120.5 . . 1 . . . . . . . . 4011 1 175 . 1 1 27 27 GLY H H 1 7.42 . . 1 . . . . . . . . 4011 1 176 . 1 1 27 27 GLY HA2 H 1 3.56 . . 2 . . . . . . . . 4011 1 177 . 1 1 27 27 GLY HA3 H 1 2.85 . . 2 . . . . . . . . 4011 1 178 . 1 1 27 27 GLY N N 15 105.6 . . 1 . . . . . . . . 4011 1 179 . 1 1 28 28 SER H H 1 8.3 . . 1 . . . . . . . . 4011 1 180 . 1 1 28 28 SER HA H 1 3.36 . . 1 . . . . . . . . 4011 1 181 . 1 1 28 28 SER N N 15 111.1 . . 1 . . . . . . . . 4011 1 182 . 1 1 29 29 ILE H H 1 6.51 . . 1 . . . . . . . . 4011 1 183 . 1 1 29 29 ILE HA H 1 4.89 . . 1 . . . . . . . . 4011 1 184 . 1 1 29 29 ILE HB H 1 2.23 . . 1 . . . . . . . . 4011 1 185 . 1 1 29 29 ILE HG12 H 1 0.92 . . 2 . . . . . . . . 4011 1 186 . 1 1 29 29 ILE HG13 H 1 0.55 . . 2 . . . . . . . . 4011 1 187 . 1 1 29 29 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 4011 1 188 . 1 1 29 29 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 4011 1 189 . 1 1 29 29 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 4011 1 190 . 1 1 29 29 ILE HD11 H 1 0.39 . . 1 . . . . . . . . 4011 1 191 . 1 1 29 29 ILE HD12 H 1 0.39 . . 1 . . . . . . . . 4011 1 192 . 1 1 29 29 ILE HD13 H 1 0.39 . . 1 . . . . . . . . 4011 1 193 . 1 1 29 29 ILE N N 15 110.8 . . 1 . . . . . . . . 4011 1 194 . 1 1 30 30 SER H H 1 9.05 . . 1 . . . . . . . . 4011 1 195 . 1 1 30 30 SER HA H 1 4.55 . . 1 . . . . . . . . 4011 1 196 . 1 1 30 30 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4011 1 197 . 1 1 30 30 SER HB3 H 1 3.88 . . 1 . . . . . . . . 4011 1 198 . 1 1 30 30 SER N N 15 121.5 . . 1 . . . . . . . . 4011 1 199 . 1 1 31 31 GLN H H 1 9.19 . . 1 . . . . . . . . 4011 1 200 . 1 1 31 31 GLN HA H 1 3.99 . . 1 . . . . . . . . 4011 1 201 . 1 1 31 31 GLN HB3 H 1 1.79 . . 1 . . . . . . . . 4011 1 202 . 1 1 31 31 GLN HB2 H 1 1.58 . . 1 . . . . . . . . 4011 1 203 . 1 1 31 31 GLN HG2 H 1 2.66 . . 2 . . . . . . . . 4011 1 204 . 1 1 31 31 GLN HG3 H 1 2.52 . . 2 . . . . . . . . 4011 1 205 . 1 1 31 31 GLN HE21 H 1 7.61 . . 2 . . . . . . . . 4011 1 206 . 1 1 31 31 GLN HE22 H 1 6.78 . . 2 . . . . . . . . 4011 1 207 . 1 1 31 31 GLN N N 15 120.6 . . 1 . . . . . . . . 4011 1 208 . 1 1 31 31 GLN NE2 N 15 109.2 . . 1 . . . . . . . . 4011 1 209 . 1 1 32 32 LEU H H 1 7.24 . . 1 . . . . . . . . 4011 1 210 . 1 1 32 32 LEU HA H 1 4.39 . . 1 . . . . . . . . 4011 1 211 . 1 1 32 32 LEU HB3 H 1 1.44 . . 1 . . . . . . . . 4011 1 212 . 1 1 32 32 LEU HB2 H 1 0.84 . . 1 . . . . . . . . 4011 1 213 . 1 1 32 32 LEU HG H 1 0.87 . . 1 . . . . . . . . 4011 1 214 . 1 1 32 32 LEU HD11 H 1 0.35 . . 2 . . . . . . . . 4011 1 215 . 1 1 32 32 LEU HD12 H 1 0.35 . . 2 . . . . . . . . 4011 1 216 . 1 1 32 32 LEU HD13 H 1 0.35 . . 2 . . . . . . . . 4011 1 217 . 1 1 32 32 LEU HD21 H 1 0.02 . . 2 . . . . . . . . 4011 1 218 . 1 1 32 32 LEU HD22 H 1 0.02 . . 2 . . . . . . . . 4011 1 219 . 1 1 32 32 LEU HD23 H 1 0.02 . . 2 . . . . . . . . 4011 1 220 . 1 1 32 32 LEU N N 15 113.1 . . 1 . . . . . . . . 4011 1 221 . 1 1 33 33 GLY H H 1 7.47 . . 1 . . . . . . . . 4011 1 222 . 1 1 33 33 GLY HA2 H 1 4.05 . . 2 . . . . . . . . 4011 1 223 . 1 1 33 33 GLY HA3 H 1 3.73 . . 2 . . . . . . . . 4011 1 224 . 1 1 33 33 GLY N N 15 104.9 . . 1 . . . . . . . . 4011 1 225 . 1 1 34 34 ASP H H 1 7.75 . . 1 . . . . . . . . 4011 1 226 . 1 1 34 34 ASP HA H 1 4.15 . . 1 . . . . . . . . 4011 1 227 . 1 1 34 34 ASP HB3 H 1 3.14 . . 1 . . . . . . . . 4011 1 228 . 1 1 34 34 ASP HB2 H 1 2.45 . . 1 . . . . . . . . 4011 1 229 . 1 1 34 34 ASP N N 15 122.3 . . 1 . . . . . . . . 4011 1 230 . 1 1 35 35 TRP H H 1 7.6 . . 1 . . . . . . . . 4011 1 231 . 1 1 35 35 TRP HA H 1 4.19 . . 1 . . . . . . . . 4011 1 232 . 1 1 35 35 TRP HB2 H 1 3.7 . . 2 . . . . . . . . 4011 1 233 . 1 1 35 35 TRP HB3 H 1 3.66 . . 2 . . . . . . . . 4011 1 234 . 1 1 35 35 TRP HD1 H 1 7.13 . . 1 . . . . . . . . 4011 1 235 . 1 1 35 35 TRP HE1 H 1 10.07 . . 1 . . . . . . . . 4011 1 236 . 1 1 35 35 TRP HE3 H 1 7.56 . . 1 . . . . . . . . 4011 1 237 . 1 1 35 35 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 4011 1 238 . 1 1 35 35 TRP HZ3 H 1 7.02 . . 1 . . . . . . . . 4011 1 239 . 1 1 35 35 TRP HH2 H 1 6.73 . . 1 . . . . . . . . 4011 1 240 . 1 1 35 35 TRP N N 15 104.5 . . 1 . . . . . . . . 4011 1 241 . 1 1 35 35 TRP NE1 N 15 127.5 . . 1 . . . . . . . . 4011 1 242 . 1 1 36 36 GLU H H 1 7.92 . . 1 . . . . . . . . 4011 1 243 . 1 1 36 36 GLU HA H 1 4.7 . . 1 . . . . . . . . 4011 1 244 . 1 1 36 36 GLU HB2 H 1 2.2 . . 2 . . . . . . . . 4011 1 245 . 1 1 36 36 GLU HB3 H 1 2.11 . . 2 . . . . . . . . 4011 1 246 . 1 1 36 36 GLU HG2 H 1 2.48 . . 2 . . . . . . . . 4011 1 247 . 1 1 36 36 GLU HG3 H 1 2.43 . . 2 . . . . . . . . 4011 1 248 . 1 1 36 36 GLU N N 15 121.4 . . 1 . . . . . . . . 4011 1 249 . 1 1 37 37 THR H H 1 8.55 . . 1 . . . . . . . . 4011 1 250 . 1 1 37 37 THR HA H 1 3.48 . . 1 . . . . . . . . 4011 1 251 . 1 1 37 37 THR HB H 1 3.13 . . 1 . . . . . . . . 4011 1 252 . 1 1 37 37 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4011 1 253 . 1 1 37 37 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4011 1 254 . 1 1 37 37 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4011 1 255 . 1 1 37 37 THR N N 15 118.9 . . 1 . . . . . . . . 4011 1 256 . 1 1 38 38 SER H H 1 8.21 . . 1 . . . . . . . . 4011 1 257 . 1 1 38 38 SER HA H 1 4.15 . . 1 . . . . . . . . 4011 1 258 . 1 1 38 38 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4011 1 259 . 1 1 38 38 SER HB3 H 1 3.84 . . 1 . . . . . . . . 4011 1 260 . 1 1 38 38 SER N N 15 115.00 . . 1 . . . . . . . . 4011 1 261 . 1 1 39 39 ASP H H 1 7.63 . . 1 . . . . . . . . 4011 1 262 . 1 1 39 39 ASP HA H 1 5.09 . . 1 . . . . . . . . 4011 1 263 . 1 1 39 39 ASP HB3 H 1 3.14 . . 1 . . . . . . . . 4011 1 264 . 1 1 39 39 ASP HB2 H 1 2.6 . . 1 . . . . . . . . 4011 1 265 . 1 1 39 39 ASP N N 15 120.4 . . 1 . . . . . . . . 4011 1 266 . 1 1 40 40 GLY H H 1 7.33 . . 1 . . . . . . . . 4011 1 267 . 1 1 40 40 GLY HA2 H 1 4.17 . . 2 . . . . . . . . 4011 1 268 . 1 1 40 40 GLY HA3 H 1 3.3 . . 2 . . . . . . . . 4011 1 269 . 1 1 40 40 GLY N N 15 104.3 . . 1 . . . . . . . . 4011 1 270 . 1 1 41 41 ILE H H 1 8.96 . . 1 . . . . . . . . 4011 1 271 . 1 1 41 41 ILE HA H 1 4.33 . . 1 . . . . . . . . 4011 1 272 . 1 1 41 41 ILE HB H 1 1.81 . . 1 . . . . . . . . 4011 1 273 . 1 1 41 41 ILE HG12 H 1 1.39 . . 2 . . . . . . . . 4011 1 274 . 1 1 41 41 ILE HG13 H 1 1.32 . . 2 . . . . . . . . 4011 1 275 . 1 1 41 41 ILE HG21 H 1 0.88 . . 1 . . . . . . . . 4011 1 276 . 1 1 41 41 ILE HG22 H 1 0.88 . . 1 . . . . . . . . 4011 1 277 . 1 1 41 41 ILE HG23 H 1 0.88 . . 1 . . . . . . . . 4011 1 278 . 1 1 41 41 ILE HD11 H 1 0.83 . . 1 . . . . . . . . 4011 1 279 . 1 1 41 41 ILE HD12 H 1 0.83 . . 1 . . . . . . . . 4011 1 280 . 1 1 41 41 ILE HD13 H 1 0.83 . . 1 . . . . . . . . 4011 1 281 . 1 1 41 41 ILE N N 15 120.00 . . 1 . . . . . . . . 4011 1 282 . 1 1 42 42 ALA H H 1 8.59 . . 1 . . . . . . . . 4011 1 283 . 1 1 42 42 ALA HA H 1 3.53 . . 1 . . . . . . . . 4011 1 284 . 1 1 42 42 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 4011 1 285 . 1 1 42 42 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 4011 1 286 . 1 1 42 42 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 4011 1 287 . 1 1 42 42 ALA N N 15 131.00 . . 1 . . . . . . . . 4011 1 288 . 1 1 43 43 LEU H H 1 7.91 . . 1 . . . . . . . . 4011 1 289 . 1 1 43 43 LEU HA H 1 4.49 . . 1 . . . . . . . . 4011 1 290 . 1 1 43 43 LEU HB3 H 1 2.11 . . 1 . . . . . . . . 4011 1 291 . 1 1 43 43 LEU HB2 H 1 1.5 . . 1 . . . . . . . . 4011 1 292 . 1 1 43 43 LEU HG H 1 1.67 . . 1 . . . . . . . . 4011 1 293 . 1 1 43 43 LEU HD11 H 1 0.99 . . 1 . . . . . . . . 4011 1 294 . 1 1 43 43 LEU HD12 H 1 0.99 . . 1 . . . . . . . . 4011 1 295 . 1 1 43 43 LEU HD13 H 1 0.99 . . 1 . . . . . . . . 4011 1 296 . 1 1 43 43 LEU HD21 H 1 0.81 . . 1 . . . . . . . . 4011 1 297 . 1 1 43 43 LEU HD22 H 1 0.81 . . 1 . . . . . . . . 4011 1 298 . 1 1 43 43 LEU HD23 H 1 0.81 . . 1 . . . . . . . . 4011 1 299 . 1 1 43 43 LEU N N 15 123.2 . . 1 . . . . . . . . 4011 1 300 . 1 1 44 44 SER H H 1 9.02 . . 1 . . . . . . . . 4011 1 301 . 1 1 44 44 SER HA H 1 4.69 . . 1 . . . . . . . . 4011 1 302 . 1 1 44 44 SER HB2 H 1 3.54 . . 1 . . . . . . . . 4011 1 303 . 1 1 44 44 SER HB3 H 1 3.18 . . 1 . . . . . . . . 4011 1 304 . 1 1 44 44 SER N N 15 112.7 . . 1 . . . . . . . . 4011 1 305 . 1 1 45 45 ALA H H 1 8.64 . . 1 . . . . . . . . 4011 1 306 . 1 1 45 45 ALA HA H 1 4.14 . . 1 . . . . . . . . 4011 1 307 . 1 1 45 45 ALA HB1 H 1 0.08 . . 1 . . . . . . . . 4011 1 308 . 1 1 45 45 ALA HB2 H 1 0.08 . . 1 . . . . . . . . 4011 1 309 . 1 1 45 45 ALA HB3 H 1 0.08 . . 1 . . . . . . . . 4011 1 310 . 1 1 45 45 ALA N N 15 130.5 . . 1 . . . . . . . . 4011 1 311 . 1 1 46 46 ASP H H 1 8.28 . . 1 . . . . . . . . 4011 1 312 . 1 1 46 46 ASP HA H 1 4.28 . . 1 . . . . . . . . 4011 1 313 . 1 1 46 46 ASP HB2 H 1 2.9 . . 1 . . . . . . . . 4011 1 314 . 1 1 46 46 ASP HB3 H 1 2.65 . . 1 . . . . . . . . 4011 1 315 . 1 1 46 46 ASP N N 15 119.6 . . 1 . . . . . . . . 4011 1 316 . 1 1 47 47 LYS H H 1 9.33 . . 1 . . . . . . . . 4011 1 317 . 1 1 47 47 LYS HA H 1 4.49 . . 1 . . . . . . . . 4011 1 318 . 1 1 47 47 LYS HB2 H 1 1.66 . . 1 . . . . . . . . 4011 1 319 . 1 1 47 47 LYS HB3 H 1 1.66 . . 1 . . . . . . . . 4011 1 320 . 1 1 47 47 LYS HG2 H 1 2.02 . . 2 . . . . . . . . 4011 1 321 . 1 1 47 47 LYS HG3 H 1 1.33 . . 2 . . . . . . . . 4011 1 322 . 1 1 47 47 LYS HD2 H 1 1.46 . . 2 . . . . . . . . 4011 1 323 . 1 1 47 47 LYS HD3 H 1 1.24 . . 2 . . . . . . . . 4011 1 324 . 1 1 47 47 LYS HE2 H 1 2.69 . . 1 . . . . . . . . 4011 1 325 . 1 1 47 47 LYS HE3 H 1 2.69 . . 1 . . . . . . . . 4011 1 326 . 1 1 47 47 LYS N N 15 119.9 . . 1 . . . . . . . . 4011 1 327 . 1 1 48 48 TYR H H 1 7.45 . . 1 . . . . . . . . 4011 1 328 . 1 1 48 48 TYR HA H 1 4.24 . . 1 . . . . . . . . 4011 1 329 . 1 1 48 48 TYR HB2 H 1 2.97 . . 1 . . . . . . . . 4011 1 330 . 1 1 48 48 TYR HB3 H 1 2.61 . . 1 . . . . . . . . 4011 1 331 . 1 1 48 48 TYR HD1 H 1 6.58 . . 1 . . . . . . . . 4011 1 332 . 1 1 48 48 TYR HD2 H 1 6.58 . . 1 . . . . . . . . 4011 1 333 . 1 1 48 48 TYR HE1 H 1 7.19 . . 1 . . . . . . . . 4011 1 334 . 1 1 48 48 TYR HE2 H 1 7.19 . . 1 . . . . . . . . 4011 1 335 . 1 1 48 48 TYR N N 15 123.5 . . 1 . . . . . . . . 4011 1 336 . 1 1 49 49 THR H H 1 7.79 . . 1 . . . . . . . . 4011 1 337 . 1 1 49 49 THR HA H 1 4.69 . . 1 . . . . . . . . 4011 1 338 . 1 1 49 49 THR HB H 1 3.86 . . 1 . . . . . . . . 4011 1 339 . 1 1 49 49 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4011 1 340 . 1 1 49 49 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4011 1 341 . 1 1 49 49 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4011 1 342 . 1 1 49 49 THR N N 15 121.4 . . 1 . . . . . . . . 4011 1 343 . 1 1 50 50 SER H H 1 8.56 . . 1 . . . . . . . . 4011 1 344 . 1 1 50 50 SER HA H 1 4.09 . . 1 . . . . . . . . 4011 1 345 . 1 1 50 50 SER HB2 H 1 3.96 . . 1 . . . . . . . . 4011 1 346 . 1 1 50 50 SER HB3 H 1 3.96 . . 1 . . . . . . . . 4011 1 347 . 1 1 50 50 SER N N 15 113.5 . . 1 . . . . . . . . 4011 1 348 . 1 1 51 51 SER H H 1 7.69 . . 1 . . . . . . . . 4011 1 349 . 1 1 51 51 SER HA H 1 4.35 . . 1 . . . . . . . . 4011 1 350 . 1 1 51 51 SER HB2 H 1 3.8 . . 2 . . . . . . . . 4011 1 351 . 1 1 51 51 SER HB3 H 1 3.74 . . 2 . . . . . . . . 4011 1 352 . 1 1 51 51 SER N N 15 112.9 . . 1 . . . . . . . . 4011 1 353 . 1 1 52 52 ASP H H 1 7.38 . . 1 . . . . . . . . 4011 1 354 . 1 1 52 52 ASP HA H 1 4.91 . . 1 . . . . . . . . 4011 1 355 . 1 1 52 52 ASP HB2 H 1 2.72 . . 2 . . . . . . . . 4011 1 356 . 1 1 52 52 ASP HB3 H 1 2.36 . . 2 . . . . . . . . 4011 1 357 . 1 1 52 52 ASP N N 15 120.9 . . 1 . . . . . . . . 4011 1 358 . 1 1 53 53 PRO HA H 1 3.45 . . 1 . . . . . . . . 4011 1 359 . 1 1 53 53 PRO HB2 H 1 1.57 . . 1 . . . . . . . . 4011 1 360 . 1 1 53 53 PRO HB3 H 1 1.57 . . 1 . . . . . . . . 4011 1 361 . 1 1 53 53 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 4011 1 362 . 1 1 53 53 PRO HG3 H 1 2.37 . . 2 . . . . . . . . 4011 1 363 . 1 1 53 53 PRO HD2 H 1 3.58 . . 2 . . . . . . . . 4011 1 364 . 1 1 53 53 PRO HD3 H 1 3.18 . . 2 . . . . . . . . 4011 1 365 . 1 1 54 54 LEU H H 1 7.77 . . 1 . . . . . . . . 4011 1 366 . 1 1 54 54 LEU HA H 1 4.88 . . 1 . . . . . . . . 4011 1 367 . 1 1 54 54 LEU HB2 H 1 1.48 . . 2 . . . . . . . . 4011 1 368 . 1 1 54 54 LEU HB3 H 1 1.26 . . 2 . . . . . . . . 4011 1 369 . 1 1 54 54 LEU HG H 1 1.4 . . 1 . . . . . . . . 4011 1 370 . 1 1 54 54 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 4011 1 371 . 1 1 54 54 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 4011 1 372 . 1 1 54 54 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 4011 1 373 . 1 1 54 54 LEU HD21 H 1 0.72 . . 2 . . . . . . . . 4011 1 374 . 1 1 54 54 LEU HD22 H 1 0.72 . . 2 . . . . . . . . 4011 1 375 . 1 1 54 54 LEU HD23 H 1 0.72 . . 2 . . . . . . . . 4011 1 376 . 1 1 54 54 LEU N N 15 128.1 . . 1 . . . . . . . . 4011 1 377 . 1 1 55 55 TRP H H 1 9.67 . . 1 . . . . . . . . 4011 1 378 . 1 1 55 55 TRP HA H 1 5.11 . . 1 . . . . . . . . 4011 1 379 . 1 1 55 55 TRP HB3 H 1 3.15 . . 1 . . . . . . . . 4011 1 380 . 1 1 55 55 TRP HB2 H 1 2.89 . . 1 . . . . . . . . 4011 1 381 . 1 1 55 55 TRP HD1 H 1 7.57 . . 1 . . . . . . . . 4011 1 382 . 1 1 55 55 TRP HE1 H 1 9.44 . . 1 . . . . . . . . 4011 1 383 . 1 1 55 55 TRP HE3 H 1 7.05 . . 1 . . . . . . . . 4011 1 384 . 1 1 55 55 TRP HZ2 H 1 7.41 . . 1 . . . . . . . . 4011 1 385 . 1 1 55 55 TRP HZ3 H 1 7.2 . . 1 . . . . . . . . 4011 1 386 . 1 1 55 55 TRP HH2 H 1 7.46 . . 1 . . . . . . . . 4011 1 387 . 1 1 55 55 TRP N N 15 128.6 . . 1 . . . . . . . . 4011 1 388 . 1 1 55 55 TRP NE1 N 15 131.4 . . 1 . . . . . . . . 4011 1 389 . 1 1 56 56 TYR H H 1 8.49 . . 1 . . . . . . . . 4011 1 390 . 1 1 56 56 TYR HA H 1 6.56 . . 1 . . . . . . . . 4011 1 391 . 1 1 56 56 TYR HB2 H 1 3.1 . . 1 . . . . . . . . 4011 1 392 . 1 1 56 56 TYR HB3 H 1 3.1 . . 1 . . . . . . . . 4011 1 393 . 1 1 56 56 TYR HD1 H 1 7.00 . . 1 . . . . . . . . 4011 1 394 . 1 1 56 56 TYR HD2 H 1 7.00 . . 1 . . . . . . . . 4011 1 395 . 1 1 56 56 TYR HE1 H 1 6.84 . . 1 . . . . . . . . 4011 1 396 . 1 1 56 56 TYR HE2 H 1 6.84 . . 1 . . . . . . . . 4011 1 397 . 1 1 56 56 TYR N N 15 115.8 . . 1 . . . . . . . . 4011 1 398 . 1 1 57 57 VAL H H 1 8.66 . . 1 . . . . . . . . 4011 1 399 . 1 1 57 57 VAL HA H 1 4.51 . . 1 . . . . . . . . 4011 1 400 . 1 1 57 57 VAL HB H 1 2.49 . . 1 . . . . . . . . 4011 1 401 . 1 1 57 57 VAL HG11 H 1 1.11 . . 1 . . . . . . . . 4011 1 402 . 1 1 57 57 VAL HG12 H 1 1.11 . . 1 . . . . . . . . 4011 1 403 . 1 1 57 57 VAL HG13 H 1 1.11 . . 1 . . . . . . . . 4011 1 404 . 1 1 57 57 VAL HG21 H 1 0.86 . . 1 . . . . . . . . 4011 1 405 . 1 1 57 57 VAL HG22 H 1 0.86 . . 1 . . . . . . . . 4011 1 406 . 1 1 57 57 VAL HG23 H 1 0.86 . . 1 . . . . . . . . 4011 1 407 . 1 1 57 57 VAL N N 15 117.9 . . 1 . . . . . . . . 4011 1 408 . 1 1 58 58 THR H H 1 8.54 . . 1 . . . . . . . . 4011 1 409 . 1 1 58 58 THR HA H 1 5.65 . . 1 . . . . . . . . 4011 1 410 . 1 1 58 58 THR HB H 1 3.87 . . 1 . . . . . . . . 4011 1 411 . 1 1 58 58 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4011 1 412 . 1 1 58 58 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4011 1 413 . 1 1 58 58 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4011 1 414 . 1 1 58 58 THR N N 15 124.7 . . 1 . . . . . . . . 4011 1 415 . 1 1 59 59 VAL H H 1 9.37 . . 1 . . . . . . . . 4011 1 416 . 1 1 59 59 VAL HA H 1 4.49 . . 1 . . . . . . . . 4011 1 417 . 1 1 59 59 VAL HB H 1 1.97 . . 1 . . . . . . . . 4011 1 418 . 1 1 59 59 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4011 1 419 . 1 1 59 59 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4011 1 420 . 1 1 59 59 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4011 1 421 . 1 1 59 59 VAL HG21 H 1 0.89 . . 2 . . . . . . . . 4011 1 422 . 1 1 59 59 VAL HG22 H 1 0.89 . . 2 . . . . . . . . 4011 1 423 . 1 1 59 59 VAL HG23 H 1 0.89 . . 2 . . . . . . . . 4011 1 424 . 1 1 59 59 VAL N N 15 126.4 . . 1 . . . . . . . . 4011 1 425 . 1 1 60 60 THR H H 1 8.72 . . 1 . . . . . . . . 4011 1 426 . 1 1 60 60 THR HA H 1 4.89 . . 1 . . . . . . . . 4011 1 427 . 1 1 60 60 THR HB H 1 3.99 . . 1 . . . . . . . . 4011 1 428 . 1 1 60 60 THR HG21 H 1 1.02 . . 1 . . . . . . . . 4011 1 429 . 1 1 60 60 THR HG22 H 1 1.02 . . 1 . . . . . . . . 4011 1 430 . 1 1 60 60 THR HG23 H 1 1.02 . . 1 . . . . . . . . 4011 1 431 . 1 1 60 60 THR N N 15 124.2 . . 1 . . . . . . . . 4011 1 432 . 1 1 61 61 LEU H H 1 8.97 . . 1 . . . . . . . . 4011 1 433 . 1 1 61 61 LEU HA H 1 4.99 . . 1 . . . . . . . . 4011 1 434 . 1 1 61 61 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 4011 1 435 . 1 1 61 61 LEU HB3 H 1 1.32 . . 1 . . . . . . . . 4011 1 436 . 1 1 61 61 LEU HG H 1 1.54 . . 1 . . . . . . . . 4011 1 437 . 1 1 61 61 LEU HD11 H 1 0.81 . . 1 . . . . . . . . 4011 1 438 . 1 1 61 61 LEU HD12 H 1 0.81 . . 1 . . . . . . . . 4011 1 439 . 1 1 61 61 LEU HD13 H 1 0.81 . . 1 . . . . . . . . 4011 1 440 . 1 1 61 61 LEU HD21 H 1 0.59 . . 1 . . . . . . . . 4011 1 441 . 1 1 61 61 LEU HD22 H 1 0.59 . . 1 . . . . . . . . 4011 1 442 . 1 1 61 61 LEU HD23 H 1 0.59 . . 1 . . . . . . . . 4011 1 443 . 1 1 61 61 LEU N N 15 129.4 . . 1 . . . . . . . . 4011 1 444 . 1 1 65 65 GLU H H 1 7.21 . . 1 . . . . . . . . 4011 1 445 . 1 1 65 65 GLU HA H 1 4.4 . . 1 . . . . . . . . 4011 1 446 . 1 1 65 65 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 4011 1 447 . 1 1 65 65 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 4011 1 448 . 1 1 65 65 GLU HG2 H 1 2.5 . . 2 . . . . . . . . 4011 1 449 . 1 1 65 65 GLU HG3 H 1 2.4 . . 2 . . . . . . . . 4011 1 450 . 1 1 65 65 GLU N N 15 120.2 . . 1 . . . . . . . . 4011 1 451 . 1 1 66 66 SER H H 1 8.65 . . 1 . . . . . . . . 4011 1 452 . 1 1 66 66 SER HA H 1 5.66 . . 1 . . . . . . . . 4011 1 453 . 1 1 66 66 SER HB2 H 1 3.89 . . 1 . . . . . . . . 4011 1 454 . 1 1 66 66 SER HB3 H 1 3.74 . . 1 . . . . . . . . 4011 1 455 . 1 1 66 66 SER N N 15 121.00 . . 1 . . . . . . . . 4011 1 456 . 1 1 67 67 PHE H H 1 8.52 . . 1 . . . . . . . . 4011 1 457 . 1 1 67 67 PHE HA H 1 4.94 . . 1 . . . . . . . . 4011 1 458 . 1 1 67 67 PHE HB2 H 1 3.2 . . 1 . . . . . . . . 4011 1 459 . 1 1 67 67 PHE HB3 H 1 3.2 . . 1 . . . . . . . . 4011 1 460 . 1 1 67 67 PHE HD1 H 1 6.87 . . 1 . . . . . . . . 4011 1 461 . 1 1 67 67 PHE HD2 H 1 6.87 . . 1 . . . . . . . . 4011 1 462 . 1 1 67 67 PHE N N 15 117.8 . . 1 . . . . . . . . 4011 1 463 . 1 1 68 68 GLU H H 1 8.62 . . 1 . . . . . . . . 4011 1 464 . 1 1 68 68 GLU HA H 1 5.9 . . 1 . . . . . . . . 4011 1 465 . 1 1 68 68 GLU HB2 H 1 2.39 . . 2 . . . . . . . . 4011 1 466 . 1 1 68 68 GLU HB3 H 1 2.28 . . 2 . . . . . . . . 4011 1 467 . 1 1 68 68 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 4011 1 468 . 1 1 68 68 GLU HG3 H 1 2.48 . . 2 . . . . . . . . 4011 1 469 . 1 1 68 68 GLU N N 15 118.8 . . 1 . . . . . . . . 4011 1 470 . 1 1 69 69 TYR H H 1 9.00 . . 1 . . . . . . . . 4011 1 471 . 1 1 69 69 TYR HA H 1 5.26 . . 1 . . . . . . . . 4011 1 472 . 1 1 69 69 TYR HB2 H 1 2.88 . . 1 . . . . . . . . 4011 1 473 . 1 1 69 69 TYR HB3 H 1 2.88 . . 1 . . . . . . . . 4011 1 474 . 1 1 69 69 TYR HD1 H 1 6.87 . . 1 . . . . . . . . 4011 1 475 . 1 1 69 69 TYR HD2 H 1 6.87 . . 1 . . . . . . . . 4011 1 476 . 1 1 69 69 TYR HE1 H 1 6.99 . . 1 . . . . . . . . 4011 1 477 . 1 1 69 69 TYR HE2 H 1 6.99 . . 1 . . . . . . . . 4011 1 478 . 1 1 69 69 TYR N N 15 116.8 . . 1 . . . . . . . . 4011 1 479 . 1 1 70 70 LYS H H 1 9.13 . . 1 . . . . . . . . 4011 1 480 . 1 1 70 70 LYS HA H 1 4.22 . . 1 . . . . . . . . 4011 1 481 . 1 1 70 70 LYS HB2 H 1 1.94 . . 2 . . . . . . . . 4011 1 482 . 1 1 70 70 LYS HB3 H 1 2.69 . . 4 . . . . . . . . 4011 1 483 . 1 1 70 70 LYS HG2 H 1 2.47 . . 4 . . . . . . . . 4011 1 484 . 1 1 70 70 LYS HG3 H 1 2.19 . . 4 . . . . . . . . 4011 1 485 . 1 1 70 70 LYS HD2 H 1 0.89 . . 4 . . . . . . . . 4011 1 486 . 1 1 70 70 LYS HE2 H 1 0.67 . . 4 . . . . . . . . 4011 1 487 . 1 1 70 70 LYS N N 15 118.1 . . 1 . . . . . . . . 4011 1 488 . 1 1 71 71 PHE H H 1 8.86 . . 1 . . . . . . . . 4011 1 489 . 1 1 71 71 PHE HA H 1 5.58 . . 1 . . . . . . . . 4011 1 490 . 1 1 71 71 PHE HB3 H 1 3.11 . . 1 . . . . . . . . 4011 1 491 . 1 1 71 71 PHE HB2 H 1 2.78 . . 1 . . . . . . . . 4011 1 492 . 1 1 71 71 PHE HD1 H 1 6.68 . . 1 . . . . . . . . 4011 1 493 . 1 1 71 71 PHE HD2 H 1 6.68 . . 1 . . . . . . . . 4011 1 494 . 1 1 71 71 PHE HE1 H 1 7.54 . . 1 . . . . . . . . 4011 1 495 . 1 1 71 71 PHE HE2 H 1 7.54 . . 1 . . . . . . . . 4011 1 496 . 1 1 71 71 PHE N N 15 116.4 . . 1 . . . . . . . . 4011 1 497 . 1 1 72 72 ILE H H 1 8.96 . . 1 . . . . . . . . 4011 1 498 . 1 1 72 72 ILE HA H 1 5.35 . . 1 . . . . . . . . 4011 1 499 . 1 1 72 72 ILE HB H 1 1.28 . . 1 . . . . . . . . 4011 1 500 . 1 1 72 72 ILE HG12 H 1 1.16 . . 2 . . . . . . . . 4011 1 501 . 1 1 72 72 ILE HG13 H 1 0.69 . . 2 . . . . . . . . 4011 1 502 . 1 1 72 72 ILE HG21 H 1 -0.2 . . 1 . . . . . . . . 4011 1 503 . 1 1 72 72 ILE HG22 H 1 -0.2 . . 1 . . . . . . . . 4011 1 504 . 1 1 72 72 ILE HG23 H 1 -0.2 . . 1 . . . . . . . . 4011 1 505 . 1 1 72 72 ILE HD11 H 1 0.2 . . 1 . . . . . . . . 4011 1 506 . 1 1 72 72 ILE HD12 H 1 0.2 . . 1 . . . . . . . . 4011 1 507 . 1 1 72 72 ILE HD13 H 1 0.2 . . 1 . . . . . . . . 4011 1 508 . 1 1 72 72 ILE N N 15 110.9 . . 1 . . . . . . . . 4011 1 509 . 1 1 73 73 ARG H H 1 9.14 . . 1 . . . . . . . . 4011 1 510 . 1 1 73 73 ARG HA H 1 4.88 . . 1 . . . . . . . . 4011 1 511 . 1 1 73 73 ARG HB2 H 1 1.28 . . 2 . . . . . . . . 4011 1 512 . 1 1 73 73 ARG HB3 H 1 1.24 . . 2 . . . . . . . . 4011 1 513 . 1 1 73 73 ARG HG2 H 1 1.65 . . 2 . . . . . . . . 4011 1 514 . 1 1 73 73 ARG HG3 H 1 1.4 . . 2 . . . . . . . . 4011 1 515 . 1 1 73 73 ARG HD2 H 1 3.09 . . 1 . . . . . . . . 4011 1 516 . 1 1 73 73 ARG N N 15 120.4 . . 1 . . . . . . . . 4011 1 517 . 1 1 74 74 ILE H H 1 8.74 . . 1 . . . . . . . . 4011 1 518 . 1 1 74 74 ILE HA H 1 4.81 . . 1 . . . . . . . . 4011 1 519 . 1 1 74 74 ILE HB H 1 1.74 . . 1 . . . . . . . . 4011 1 520 . 1 1 74 74 ILE HG12 H 1 1.24 . . 2 . . . . . . . . 4011 1 521 . 1 1 74 74 ILE HG13 H 1 0.85 . . 2 . . . . . . . . 4011 1 522 . 1 1 74 74 ILE HG21 H 1 0.89 . . 1 . . . . . . . . 4011 1 523 . 1 1 74 74 ILE HG22 H 1 0.89 . . 1 . . . . . . . . 4011 1 524 . 1 1 74 74 ILE HG23 H 1 0.89 . . 1 . . . . . . . . 4011 1 525 . 1 1 74 74 ILE HD11 H 1 0.23 . . 1 . . . . . . . . 4011 1 526 . 1 1 74 74 ILE HD12 H 1 0.23 . . 1 . . . . . . . . 4011 1 527 . 1 1 74 74 ILE HD13 H 1 0.23 . . 1 . . . . . . . . 4011 1 528 . 1 1 74 74 ILE N N 15 121.1 . . 1 . . . . . . . . 4011 1 529 . 1 1 75 75 GLU H H 1 8.79 . . 1 . . . . . . . . 4011 1 530 . 1 1 75 75 GLU HA H 1 4.4 . . 1 . . . . . . . . 4011 1 531 . 1 1 75 75 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4011 1 532 . 1 1 75 75 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4011 1 533 . 1 1 75 75 GLU HG2 H 1 2.39 . . 2 . . . . . . . . 4011 1 534 . 1 1 75 75 GLU HG3 H 1 2.31 . . 2 . . . . . . . . 4011 1 535 . 1 1 75 75 GLU N N 15 125.6 . . 1 . . . . . . . . 4011 1 536 . 1 1 76 76 SER H H 1 9.04 . . 1 . . . . . . . . 4011 1 537 . 1 1 76 76 SER HA H 1 4.21 . . 1 . . . . . . . . 4011 1 538 . 1 1 76 76 SER HB3 H 1 4.05 . . 1 . . . . . . . . 4011 1 539 . 1 1 76 76 SER HB2 H 1 3.88 . . 1 . . . . . . . . 4011 1 540 . 1 1 76 76 SER N N 15 117.1 . . 1 . . . . . . . . 4011 1 541 . 1 1 77 77 ASP H H 1 7.64 . . 1 . . . . . . . . 4011 1 542 . 1 1 77 77 ASP HA H 1 4.6 . . 1 . . . . . . . . 4011 1 543 . 1 1 77 77 ASP HB2 H 1 3.09 . . 1 . . . . . . . . 4011 1 544 . 1 1 77 77 ASP HB3 H 1 2.53 . . 1 . . . . . . . . 4011 1 545 . 1 1 77 77 ASP N N 15 119.1 . . 1 . . . . . . . . 4011 1 546 . 1 1 78 78 ASP H H 1 8.24 . . 1 . . . . . . . . 4011 1 547 . 1 1 78 78 ASP HA H 1 4.22 . . 1 . . . . . . . . 4011 1 548 . 1 1 78 78 ASP HB3 H 1 3.13 . . 1 . . . . . . . . 4011 1 549 . 1 1 78 78 ASP HB2 H 1 2.97 . . 1 . . . . . . . . 4011 1 550 . 1 1 78 78 ASP N N 15 113.2 . . 1 . . . . . . . . 4011 1 551 . 1 1 79 79 SER H H 1 8.02 . . 1 . . . . . . . . 4011 1 552 . 1 1 79 79 SER HA H 1 4.34 . . 1 . . . . . . . . 4011 1 553 . 1 1 79 79 SER HB2 H 1 3.87 . . 1 . . . . . . . . 4011 1 554 . 1 1 79 79 SER HB3 H 1 3.87 . . 1 . . . . . . . . 4011 1 555 . 1 1 79 79 SER N N 15 116.00 . . 1 . . . . . . . . 4011 1 556 . 1 1 80 80 VAL H H 1 8.21 . . 1 . . . . . . . . 4011 1 557 . 1 1 80 80 VAL HA H 1 4.95 . . 1 . . . . . . . . 4011 1 558 . 1 1 80 80 VAL HB H 1 1.94 . . 1 . . . . . . . . 4011 1 559 . 1 1 80 80 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4011 1 560 . 1 1 80 80 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4011 1 561 . 1 1 80 80 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4011 1 562 . 1 1 80 80 VAL HG21 H 1 0.54 . . 1 . . . . . . . . 4011 1 563 . 1 1 80 80 VAL HG22 H 1 0.54 . . 1 . . . . . . . . 4011 1 564 . 1 1 80 80 VAL HG23 H 1 0.54 . . 1 . . . . . . . . 4011 1 565 . 1 1 80 80 VAL N N 15 119.9 . . 1 . . . . . . . . 4011 1 566 . 1 1 81 81 GLU H H 1 9.32 . . 1 . . . . . . . . 4011 1 567 . 1 1 81 81 GLU HA H 1 4.97 . . 1 . . . . . . . . 4011 1 568 . 1 1 81 81 GLU HB3 H 1 2.17 . . 1 . . . . . . . . 4011 1 569 . 1 1 81 81 GLU HB2 H 1 1.98 . . 1 . . . . . . . . 4011 1 570 . 1 1 81 81 GLU HG2 H 1 2.43 . . 1 . . . . . . . . 4011 1 571 . 1 1 81 81 GLU HG3 H 1 2.43 . . 1 . . . . . . . . 4011 1 572 . 1 1 81 81 GLU N N 15 126.6 . . 1 . . . . . . . . 4011 1 573 . 1 1 82 82 TRP H H 1 9.19 . . 1 . . . . . . . . 4011 1 574 . 1 1 82 82 TRP HA H 1 4.78 . . 1 . . . . . . . . 4011 1 575 . 1 1 82 82 TRP HB3 H 1 3.43 . . 1 . . . . . . . . 4011 1 576 . 1 1 82 82 TRP HB2 H 1 3.08 . . 1 . . . . . . . . 4011 1 577 . 1 1 82 82 TRP HD1 H 1 7.33 . . 1 . . . . . . . . 4011 1 578 . 1 1 82 82 TRP HE1 H 1 10.29 . . 1 . . . . . . . . 4011 1 579 . 1 1 82 82 TRP HE3 H 1 7.37 . . 1 . . . . . . . . 4011 1 580 . 1 1 82 82 TRP HZ2 H 1 7.51 . . 1 . . . . . . . . 4011 1 581 . 1 1 82 82 TRP HZ3 H 1 7.01 . . 1 . . . . . . . . 4011 1 582 . 1 1 82 82 TRP HH2 H 1 7.31 . . 1 . . . . . . . . 4011 1 583 . 1 1 82 82 TRP N N 15 126.00 . . 1 . . . . . . . . 4011 1 584 . 1 1 82 82 TRP NE1 N 15 130.1 . . 1 . . . . . . . . 4011 1 585 . 1 1 83 83 GLU H H 1 7.49 . . 1 . . . . . . . . 4011 1 586 . 1 1 83 83 GLU HA H 1 3.63 . . 1 . . . . . . . . 4011 1 587 . 1 1 83 83 GLU HB2 H 1 1.89 . . 1 . . . . . . . . 4011 1 588 . 1 1 83 83 GLU HB3 H 1 1.7 . . 1 . . . . . . . . 4011 1 589 . 1 1 83 83 GLU HG2 H 1 2.02 . . 1 . . . . . . . . 4011 1 590 . 1 1 83 83 GLU HG3 H 1 2.02 . . 1 . . . . . . . . 4011 1 591 . 1 1 83 83 GLU N N 15 119.3 . . 1 . . . . . . . . 4011 1 592 . 1 1 84 84 SER H H 1 9.27 . . 1 . . . . . . . . 4011 1 593 . 1 1 84 84 SER HA H 1 4.3 . . 1 . . . . . . . . 4011 1 594 . 1 1 84 84 SER HB2 H 1 4.04 . . 1 . . . . . . . . 4011 1 595 . 1 1 84 84 SER HB3 H 1 3.72 . . 1 . . . . . . . . 4011 1 596 . 1 1 84 84 SER N N 15 117.6 . . 1 . . . . . . . . 4011 1 597 . 1 1 85 85 ASP H H 1 8.32 . . 1 . . . . . . . . 4011 1 598 . 1 1 85 85 ASP HA H 1 4.12 . . 1 . . . . . . . . 4011 1 599 . 1 1 85 85 ASP HB3 H 1 2.56 . . 1 . . . . . . . . 4011 1 600 . 1 1 85 85 ASP HB2 H 1 2.38 . . 1 . . . . . . . . 4011 1 601 . 1 1 85 85 ASP N N 15 121.1 . . 1 . . . . . . . . 4011 1 602 . 1 1 86 86 PRO HA H 1 4.44 . . 1 . . . . . . . . 4011 1 603 . 1 1 86 86 PRO HB2 H 1 2.3 . . 1 . . . . . . . . 4011 1 604 . 1 1 86 86 PRO HB3 H 1 2.3 . . 1 . . . . . . . . 4011 1 605 . 1 1 86 86 PRO HG2 H 1 1.9 . . 2 . . . . . . . . 4011 1 606 . 1 1 86 86 PRO HG3 H 1 1.57 . . 2 . . . . . . . . 4011 1 607 . 1 1 86 86 PRO HD2 H 1 3.37 . . 1 . . . . . . . . 4011 1 608 . 1 1 86 86 PRO HD3 H 1 3.37 . . 1 . . . . . . . . 4011 1 609 . 1 1 87 87 ASN H H 1 8.4 . . 1 . . . . . . . . 4011 1 610 . 1 1 87 87 ASN HA H 1 4.35 . . 1 . . . . . . . . 4011 1 611 . 1 1 87 87 ASN HB3 H 1 2.87 . . 1 . . . . . . . . 4011 1 612 . 1 1 87 87 ASN HB2 H 1 2.71 . . 1 . . . . . . . . 4011 1 613 . 1 1 87 87 ASN HD21 H 1 7.68 . . 2 . . . . . . . . 4011 1 614 . 1 1 87 87 ASN HD22 H 1 6.38 . . 2 . . . . . . . . 4011 1 615 . 1 1 87 87 ASN N N 15 114.7 . . 1 . . . . . . . . 4011 1 616 . 1 1 87 87 ASN ND2 N 15 110.7 . . 1 . . . . . . . . 4011 1 617 . 1 1 88 88 ARG H H 1 8.41 . . 1 . . . . . . . . 4011 1 618 . 1 1 88 88 ARG HA H 1 4.16 . . 1 . . . . . . . . 4011 1 619 . 1 1 88 88 ARG HB3 H 1 1.1 . . 1 . . . . . . . . 4011 1 620 . 1 1 88 88 ARG HB2 H 1 -0.06 . . 1 . . . . . . . . 4011 1 621 . 1 1 88 88 ARG N N 15 121.9 . . 1 . . . . . . . . 4011 1 622 . 1 1 89 89 GLU H H 1 8.36 . . 1 . . . . . . . . 4011 1 623 . 1 1 89 89 GLU HA H 1 5.28 . . 1 . . . . . . . . 4011 1 624 . 1 1 89 89 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4011 1 625 . 1 1 89 89 GLU HB3 H 1 1.89 . . 1 . . . . . . . . 4011 1 626 . 1 1 89 89 GLU HG2 H 1 2.29 . . 1 . . . . . . . . 4011 1 627 . 1 1 89 89 GLU HG3 H 1 2.29 . . 1 . . . . . . . . 4011 1 628 . 1 1 89 89 GLU N N 15 117.5 . . 1 . . . . . . . . 4011 1 629 . 1 1 90 90 TYR H H 1 8.33 . . 1 . . . . . . . . 4011 1 630 . 1 1 90 90 TYR HA H 1 4.59 . . 1 . . . . . . . . 4011 1 631 . 1 1 90 90 TYR HB2 H 1 3.04 . . 1 . . . . . . . . 4011 1 632 . 1 1 90 90 TYR HB3 H 1 1.74 . . 1 . . . . . . . . 4011 1 633 . 1 1 90 90 TYR HD1 H 1 7.00 . . 1 . . . . . . . . 4011 1 634 . 1 1 90 90 TYR HD2 H 1 7.00 . . 1 . . . . . . . . 4011 1 635 . 1 1 90 90 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4011 1 636 . 1 1 90 90 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4011 1 637 . 1 1 90 90 TYR N N 15 123.6 . . 1 . . . . . . . . 4011 1 638 . 1 1 91 91 THR H H 1 6.32 . . 1 . . . . . . . . 4011 1 639 . 1 1 91 91 THR HA H 1 4.63 . . 1 . . . . . . . . 4011 1 640 . 1 1 91 91 THR HB H 1 3.42 . . 1 . . . . . . . . 4011 1 641 . 1 1 91 91 THR HG21 H 1 0.79 . . 1 . . . . . . . . 4011 1 642 . 1 1 91 91 THR HG22 H 1 0.79 . . 1 . . . . . . . . 4011 1 643 . 1 1 91 91 THR HG23 H 1 0.79 . . 1 . . . . . . . . 4011 1 644 . 1 1 91 91 THR N N 15 121.1 . . 1 . . . . . . . . 4011 1 645 . 1 1 92 92 VAL H H 1 8.64 . . 1 . . . . . . . . 4011 1 646 . 1 1 92 92 VAL HA H 1 3.81 . . 1 . . . . . . . . 4011 1 647 . 1 1 92 92 VAL HB H 1 2.3 . . 1 . . . . . . . . 4011 1 648 . 1 1 92 92 VAL HG11 H 1 1.04 . . 1 . . . . . . . . 4011 1 649 . 1 1 92 92 VAL HG12 H 1 1.04 . . 1 . . . . . . . . 4011 1 650 . 1 1 92 92 VAL HG13 H 1 1.04 . . 1 . . . . . . . . 4011 1 651 . 1 1 92 92 VAL HG21 H 1 1.35 . . 1 . . . . . . . . 4011 1 652 . 1 1 92 92 VAL HG22 H 1 1.35 . . 1 . . . . . . . . 4011 1 653 . 1 1 92 92 VAL HG23 H 1 1.35 . . 1 . . . . . . . . 4011 1 654 . 1 1 92 92 VAL N N 15 128.4 . . 1 . . . . . . . . 4011 1 655 . 1 1 93 93 PRO HA H 1 4.13 . . 1 . . . . . . . . 4011 1 656 . 1 1 93 93 PRO HB2 H 1 2.33 . . 2 . . . . . . . . 4011 1 657 . 1 1 93 93 PRO HB3 H 1 1.76 . . 2 . . . . . . . . 4011 1 658 . 1 1 93 93 PRO HG2 H 1 1.99 . . 2 . . . . . . . . 4011 1 659 . 1 1 93 93 PRO HG3 H 1 1.9 . . 2 . . . . . . . . 4011 1 660 . 1 1 93 93 PRO HD2 H 1 3.52 . . 2 . . . . . . . . 4011 1 661 . 1 1 93 93 PRO HD3 H 1 3.35 . . 2 . . . . . . . . 4011 1 662 . 1 1 94 94 GLN H H 1 8.23 . . 1 . . . . . . . . 4011 1 663 . 1 1 94 94 GLN HA H 1 4.37 . . 1 . . . . . . . . 4011 1 664 . 1 1 94 94 GLN HB2 H 1 2.17 . . 2 . . . . . . . . 4011 1 665 . 1 1 94 94 GLN HB3 H 1 2.09 . . 2 . . . . . . . . 4011 1 666 . 1 1 94 94 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 4011 1 667 . 1 1 94 94 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 4011 1 668 . 1 1 94 94 GLN HE21 H 1 7.32 . . 2 . . . . . . . . 4011 1 669 . 1 1 94 94 GLN HE22 H 1 6.72 . . 2 . . . . . . . . 4011 1 670 . 1 1 94 94 GLN N N 15 122.7 . . 1 . . . . . . . . 4011 1 671 . 1 1 94 94 GLN NE2 N 15 110.6 . . 1 . . . . . . . . 4011 1 672 . 1 1 95 95 ALA H H 1 8.85 . . 1 . . . . . . . . 4011 1 673 . 1 1 95 95 ALA HA H 1 4.38 . . 1 . . . . . . . . 4011 1 674 . 1 1 95 95 ALA HB1 H 1 0.68 . . 1 . . . . . . . . 4011 1 675 . 1 1 95 95 ALA HB2 H 1 0.68 . . 1 . . . . . . . . 4011 1 676 . 1 1 95 95 ALA HB3 H 1 0.68 . . 1 . . . . . . . . 4011 1 677 . 1 1 96 96 CYS H H 1 7.4 . . 1 . . . . . . . . 4011 1 678 . 1 1 96 96 CYS HB2 H 1 3.95 . . 2 . . . . . . . . 4011 1 679 . 1 1 96 96 CYS HB3 H 1 3.37 . . 2 . . . . . . . . 4011 1 680 . 1 1 97 97 GLY H H 1 7.09 . . 1 . . . . . . . . 4011 1 681 . 1 1 97 97 GLY HA2 H 1 3.33 . . 2 . . . . . . . . 4011 1 682 . 1 1 97 97 GLY HA3 H 1 3.08 . . 2 . . . . . . . . 4011 1 683 . 1 1 97 97 GLY N N 15 127.5 . . 9 . . . . . . . . 4011 1 684 . 1 1 98 98 THR H H 1 8.68 . . 1 . . . . . . . . 4011 1 685 . 1 1 98 98 THR HA H 1 4.37 . . 1 . . . . . . . . 4011 1 686 . 1 1 98 98 THR HB H 1 4.00 . . 1 . . . . . . . . 4011 1 687 . 1 1 98 98 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4011 1 688 . 1 1 98 98 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4011 1 689 . 1 1 98 98 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4011 1 690 . 1 1 98 98 THR N N 15 125.4 . . 1 . . . . . . . . 4011 1 691 . 1 1 99 99 SER H H 1 8.7 . . 1 . . . . . . . . 4011 1 692 . 1 1 99 99 SER HA H 1 4.72 . . 1 . . . . . . . . 4011 1 693 . 1 1 99 99 SER HB2 H 1 4.15 . . 2 . . . . . . . . 4011 1 694 . 1 1 99 99 SER HB3 H 1 3.89 . . 2 . . . . . . . . 4011 1 695 . 1 1 99 99 SER N N 15 124.00 . . 9 . . . . . . . . 4011 1 696 . 1 1 100 100 THR H H 1 7.89 . . 1 . . . . . . . . 4011 1 697 . 1 1 100 100 THR HA H 1 5.28 . . 1 . . . . . . . . 4011 1 698 . 1 1 100 100 THR HB H 1 4.28 . . 1 . . . . . . . . 4011 1 699 . 1 1 100 100 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4011 1 700 . 1 1 100 100 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4011 1 701 . 1 1 100 100 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4011 1 702 . 1 1 100 100 THR N N 15 114.4 . . 1 . . . . . . . . 4011 1 703 . 1 1 101 101 ALA H H 1 8.23 . . 1 . . . . . . . . 4011 1 704 . 1 1 101 101 ALA HA H 1 4.57 . . 1 . . . . . . . . 4011 1 705 . 1 1 101 101 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 4011 1 706 . 1 1 101 101 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 4011 1 707 . 1 1 101 101 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 4011 1 708 . 1 1 101 101 ALA N N 15 120.8 . . 1 . . . . . . . . 4011 1 709 . 1 1 102 102 THR H H 1 8.46 . . 1 . . . . . . . . 4011 1 710 . 1 1 102 102 THR HA H 1 5.12 . . 1 . . . . . . . . 4011 1 711 . 1 1 102 102 THR HB H 1 3.82 . . 1 . . . . . . . . 4011 1 712 . 1 1 102 102 THR HG21 H 1 1.03 . . 1 . . . . . . . . 4011 1 713 . 1 1 102 102 THR HG22 H 1 1.03 . . 1 . . . . . . . . 4011 1 714 . 1 1 102 102 THR HG23 H 1 1.03 . . 1 . . . . . . . . 4011 1 715 . 1 1 102 102 THR N N 15 116.6 . . 1 . . . . . . . . 4011 1 716 . 1 1 103 103 VAL H H 1 9.2 . . 1 . . . . . . . . 4011 1 717 . 1 1 103 103 VAL HA H 1 4.05 . . 1 . . . . . . . . 4011 1 718 . 1 1 103 103 VAL HB H 1 1.4 . . 1 . . . . . . . . 4011 1 719 . 1 1 103 103 VAL HG11 H 1 0.76 . . 1 . . . . . . . . 4011 1 720 . 1 1 103 103 VAL HG12 H 1 0.76 . . 1 . . . . . . . . 4011 1 721 . 1 1 103 103 VAL HG13 H 1 0.76 . . 1 . . . . . . . . 4011 1 722 . 1 1 103 103 VAL HG21 H 1 -0.18 . . 1 . . . . . . . . 4011 1 723 . 1 1 103 103 VAL HG22 H 1 -0.18 . . 1 . . . . . . . . 4011 1 724 . 1 1 103 103 VAL HG23 H 1 -0.18 . . 1 . . . . . . . . 4011 1 725 . 1 1 103 103 VAL N N 15 131.4 . . 1 . . . . . . . . 4011 1 726 . 1 1 104 104 THR H H 1 8.5 . . 1 . . . . . . . . 4011 1 727 . 1 1 104 104 THR HA H 1 5.03 . . 1 . . . . . . . . 4011 1 728 . 1 1 104 104 THR HB H 1 4.11 . . 1 . . . . . . . . 4011 1 729 . 1 1 104 104 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4011 1 730 . 1 1 104 104 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4011 1 731 . 1 1 104 104 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4011 1 732 . 1 1 104 104 THR N N 15 121.6 . . 1 . . . . . . . . 4011 1 733 . 1 1 105 105 ASP H H 1 8.9 . . 1 . . . . . . . . 4011 1 734 . 1 1 105 105 ASP HA H 1 5.41 . . 1 . . . . . . . . 4011 1 735 . 1 1 105 105 ASP HB2 H 1 2.76 . . 1 . . . . . . . . 4011 1 736 . 1 1 105 105 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4011 1 737 . 1 1 105 105 ASP N N 15 125.7 . . 1 . . . . . . . . 4011 1 738 . 1 1 106 106 THR H H 1 9.08 . . 1 . . . . . . . . 4011 1 739 . 1 1 106 106 THR HA H 1 4.91 . . 1 . . . . . . . . 4011 1 740 . 1 1 106 106 THR HB H 1 4.03 . . 1 . . . . . . . . 4011 1 741 . 1 1 106 106 THR HG21 H 1 1.38 . . 1 . . . . . . . . 4011 1 742 . 1 1 106 106 THR HG22 H 1 1.38 . . 1 . . . . . . . . 4011 1 743 . 1 1 106 106 THR HG23 H 1 1.38 . . 1 . . . . . . . . 4011 1 744 . 1 1 106 106 THR N N 15 117.6 . . 1 . . . . . . . . 4011 1 745 . 1 1 107 107 TRP H H 1 8.43 . . 1 . . . . . . . . 4011 1 746 . 1 1 107 107 TRP HA H 1 4.53 . . 1 . . . . . . . . 4011 1 747 . 1 1 107 107 TRP HB3 H 1 3.28 . . 1 . . . . . . . . 4011 1 748 . 1 1 107 107 TRP HB2 H 1 3.16 . . 1 . . . . . . . . 4011 1 749 . 1 1 107 107 TRP HD1 H 1 7.19 . . 1 . . . . . . . . 4011 1 750 . 1 1 107 107 TRP HE1 H 1 10.58 . . 1 . . . . . . . . 4011 1 751 . 1 1 107 107 TRP HE3 H 1 7.25 . . 1 . . . . . . . . 4011 1 752 . 1 1 107 107 TRP HZ2 H 1 7.32 . . 1 . . . . . . . . 4011 1 753 . 1 1 107 107 TRP HZ3 H 1 6.67 . . 1 . . . . . . . . 4011 1 754 . 1 1 107 107 TRP N N 15 128.1 . . 1 . . . . . . . . 4011 1 755 . 1 1 107 107 TRP NE1 N 15 132.9 . . 1 . . . . . . . . 4011 1 756 . 1 1 108 108 ARG H H 1 8.02 . . 1 . . . . . . . . 4011 1 757 . 1 1 108 108 ARG HA H 1 4.43 . . 1 . . . . . . . . 4011 1 758 . 1 1 108 108 ARG HB2 H 1 1.96 . . 1 . . . . . . . . 4011 1 759 . 1 1 108 108 ARG HB3 H 1 1.79 . . 1 . . . . . . . . 4011 1 760 . 1 1 108 108 ARG HD2 H 1 3.57 . . 1 . . . . . . . . 4011 1 761 . 1 1 108 108 ARG HD3 H 1 3.57 . . 1 . . . . . . . . 4011 1 762 . 1 1 108 108 ARG N N 15 135.2 . . 1 . . . . . . . . 4011 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P512 and T513 arising from the cis conformer of P512. ; _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 $sample_one . 4011 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 PRO HA H 1 4.44 . . 1 . . . . . . . . 4011 2 2 . 1 1 4 4 PRO HB2 H 1 1.34 . . 1 . . . . . . . . 4011 2 3 . 1 1 4 4 PRO HB3 H 1 1.34 . . 1 . . . . . . . . 4011 2 4 . 1 1 4 4 PRO HD3 H 1 3.51 . . 1 . . . . . . . . 4011 2 5 . 1 1 4 4 PRO HD2 H 1 3.51 . . 1 . . . . . . . . 4011 2 6 . 1 1 5 5 THR H H 1 8.4 . . 1 . . . . . . . . 4011 2 7 . 1 1 5 5 THR HA H 1 4.3 . . 1 . . . . . . . . 4011 2 8 . 1 1 5 5 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4011 2 9 . 1 1 5 5 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4011 2 10 . 1 1 5 5 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4011 2 11 . 1 1 5 5 THR N N 15 108.5 . . 1 . . . . . . . . 4011 2 stop_ save_ save_assigned_chemical_shifts_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignment for residue T513 arising from the cis conformer of P512. The second shift if T513 HG2 is only observed for proteolytically-derived SBD samples (not in the recombinant sample) due to different glycosylation levels of T513. ; _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 $sample_one . 4011 3 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 5 5 THR HG21 H 1 1.37 . . 1 . . . . . . . . 4011 3 2 . 1 1 5 5 THR HG22 H 1 1.37 . . 1 . . . . . . . . 4011 3 3 . 1 1 5 5 THR HG23 H 1 1.37 . . 1 . . . . . . . . 4011 3 stop_ save_ save_assigned_chemical_shifts_four _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_four _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P512 and T513 arising from the trans conformer of P512. ; _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 $sample_one . 4011 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 PRO HA H 1 4.47 . . 1 . . . . . . . . 4011 4 2 . 1 1 4 4 PRO HB2 H 1 1.31 . . 1 . . . . . . . . 4011 4 3 . 1 1 4 4 PRO HB3 H 1 1.31 . . 1 . . . . . . . . 4011 4 4 . 1 1 4 4 PRO HD3 H 1 3.61 . . 2 . . . . . . . . 4011 4 5 . 1 1 4 4 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 4011 4 6 . 1 1 5 5 THR H H 1 8.36 . . 1 . . . . . . . . 4011 4 7 . 1 1 5 5 THR HA H 1 4.33 . . 1 . . . . . . . . 4011 4 8 . 1 1 5 5 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4011 4 9 . 1 1 5 5 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4011 4 10 . 1 1 5 5 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4011 4 11 . 1 1 5 5 THR N N 15 122.8 . . 1 . . . . . . . . 4011 4 stop_ save_ save_assigned_chemical_shifts_five _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_five _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignments for residue T513 arising from the trans conformer of P512. The shift if T513 HG2 is only observed for proteolytically-derived SBD samples (not in the recombinant sample) due to different glycosylation levels of T513. ; _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 $sample_one . 4011 5 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 5 5 THR HG21 H 1 1.39 . . 1 . . . . . . . . 4011 5 2 . 1 1 5 5 THR HG22 H 1 1.39 . . 1 . . . . . . . . 4011 5 3 . 1 1 5 5 THR HG23 H 1 1.39 . . 1 . . . . . . . . 4011 5 stop_ save_ save_assigned_chemical_shifts_six _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_six _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P570, A571 and G572 arising from the cis conformer of P570. ; _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 $sample_one . 4011 6 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 62 62 PRO HA H 1 4.55 . . 1 . . . . . . . . 4011 6 2 . 1 1 62 62 PRO HB2 H 1 2.38 . . 1 . . . . . . . . 4011 6 3 . 1 1 62 62 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 4011 6 4 . 1 1 62 62 PRO HD3 H 1 3.78 . . 1 . . . . . . . . 4011 6 5 . 1 1 62 62 PRO HD2 H 1 3.78 . . 1 . . . . . . . . 4011 6 6 . 1 1 63 63 ALA H H 1 7.62 . . 1 . . . . . . . . 4011 6 7 . 1 1 63 63 ALA HA H 1 3.83 . . 1 . . . . . . . . 4011 6 8 . 1 1 63 63 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 4011 6 9 . 1 1 63 63 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 4011 6 10 . 1 1 63 63 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 4011 6 11 . 1 1 63 63 ALA N N 15 124.8 . . 1 . . . . . . . . 4011 6 12 . 1 1 64 64 GLY H H 1 7.3 . . 1 . . . . . . . . 4011 6 13 . 1 1 64 64 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 4011 6 14 . 1 1 64 64 GLY HA3 H 1 3.6 . . 2 . . . . . . . . 4011 6 15 . 1 1 64 64 GLY N N 15 110.3 . . 1 . . . . . . . . 4011 6 stop_ save_ save_assigned_chemical_shifts_seven _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_seven _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the set of peak assignments for residues P570, A571 and G572 arising from the trans conformer of P570. ; _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 $sample_one . 4011 7 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 62 62 PRO HA H 1 4.56 . . 1 . . . . . . . . 4011 7 2 . 1 1 62 62 PRO HB2 H 1 2.4 . . 2 . . . . . . . . 4011 7 3 . 1 1 62 62 PRO HB3 H 1 1.89 . . 2 . . . . . . . . 4011 7 4 . 1 1 62 62 PRO HG2 H 1 2.12 . . 2 . . . . . . . . 4011 7 5 . 1 1 62 62 PRO HG3 H 1 1.94 . . 2 . . . . . . . . 4011 7 6 . 1 1 62 62 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 4011 7 7 . 1 1 62 62 PRO HD2 H 1 3.31 . . 2 . . . . . . . . 4011 7 8 . 1 1 63 63 ALA H H 1 7.58 . . 1 . . . . . . . . 4011 7 9 . 1 1 63 63 ALA HA H 1 3.82 . . 1 . . . . . . . . 4011 7 10 . 1 1 63 63 ALA HB1 H 1 1.2 . . 1 . . . . . . . . 4011 7 11 . 1 1 63 63 ALA HB2 H 1 1.2 . . 1 . . . . . . . . 4011 7 12 . 1 1 63 63 ALA HB3 H 1 1.2 . . 1 . . . . . . . . 4011 7 13 . 1 1 63 63 ALA N N 15 124.8 . . 1 . . . . . . . . 4011 7 14 . 1 1 64 64 GLY H H 1 7.25 . . 1 . . . . . . . . 4011 7 15 . 1 1 64 64 GLY HA2 H 1 3.99 . . 2 . . . . . . . . 4011 7 16 . 1 1 64 64 GLY HA3 H 1 3.57 . . 2 . . . . . . . . 4011 7 17 . 1 1 64 64 GLY N N 15 110.3 . . 1 . . . . . . . . 4011 7 stop_ save_ save_assigned_chemical_shifts_eight _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_eight _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignments for residue A514 only. Two sets of shifts are observed due to partial glycosylation at T513. The second set of shifts for A514 are given in the saveframe '_assigned_chemical_shifts_eleven' ; _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 $sample_one . 4011 8 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 6 6 ALA H H 1 7.81 . . 1 . . . . . . . . 4011 8 2 . 1 1 6 6 ALA HA H 1 4.95 . . 1 . . . . . . . . 4011 8 3 . 1 1 6 6 ALA HB1 H 1 1.17 . . 1 . . . . . . . . 4011 8 4 . 1 1 6 6 ALA HB2 H 1 1.17 . . 1 . . . . . . . . 4011 8 5 . 1 1 6 6 ALA HB3 H 1 1.17 . . 1 . . . . . . . . 4011 8 6 . 1 1 6 6 ALA N N 15 126.3 . . 1 . . . . . . . . 4011 8 stop_ save_ save_assigned_chemical_shifts_nine _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_nine _Assigned_chem_shift_list.Entry_ID 4011 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; This save frame contains the peak assignments for residue A514 only. The shifts observed are due to partial glycosylation at T513. The shifts listed are not observed in SBD samples derived by proteolysis of commercial glucoamylase due to lower levels of glycosylation. ; _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 $sample_one . 4011 9 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 6 6 ALA H H 1 7.76 . . 1 . . . . . . . . 4011 9 2 . 1 1 6 6 ALA HA H 1 5.00 . . 1 . . . . . . . . 4011 9 3 . 1 1 6 6 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 4011 9 4 . 1 1 6 6 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 4011 9 5 . 1 1 6 6 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 4011 9 stop_ save_