data_30986 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30986 _Entry.Title ; NMR solution structure of the phosphorylated MUS81-binding region from human SLX4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-02 _Entry.Accession_date 2022-02-02 _Entry.Last_release_date 2022-02-04 _Entry.Original_release_date 2022-02-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Payliss B. J. . . 30986 2 S. Reichheld S. E. . . 30986 3 A. Lemak A. . . . 30986 4 S. Sharpe S. . . . 30986 5 C. Arrowsmith C. H. . . 30986 6 H. Wyatt H. D.M. . . 30986 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA repair' . 30986 'PROTEIN BINDING' . 30986 'SAP domain' . 30986 'disorder-to-order transition' . 30986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30986 spectral_peak_list 3 30986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 357 30986 '15N chemical shifts' 78 30986 '1H chemical shifts' 547 30986 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 . . 2022-11-17 2022-02-02 update BMRB 'update entry citation' 30986 1 . . 2022-10-13 2022-02-02 original author 'original release' 30986 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TUJ 'BMRB Entry Tracking System' 30986 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30986 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36288699 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Phosphorylation of the DNA repair scaffold SLX4 drives folding of the SAP domain and activation of the MUS81-EME1 endonuclease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep.' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 41 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-1247 _Citation.Journal_CSD 0353 _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 111537 _Citation.Page_last 111537 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brandon Payliss B. J. . . 30986 1 2 'Ying Wah' Tse . . . . 30986 1 3 Sean Reichheld S. E. . . 30986 1 4 Alexander Lemak A. . . . 30986 1 5 'Hwa Young' Yun H. Y. . . 30986 1 6 Scott Houliston S. . . . 30986 1 7 Ayushi Patel A. . . . 30986 1 8 Cheryl Arrowsmith C. H. . . 30986 1 9 Simon Sharpe S. . . . 30986 1 10 Haley Wyatt . . . . 30986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30986 _Assembly.ID 1 _Assembly.Name 'Structure-specific endonuclease subunit SLX4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30986 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AQMPSAGGAQKPEGLEXPKG ANRKKNLPPKVPIXPMPQYS IMEXPVLKKELDRFGVRPLP KRQMVLKLKEIFQYTHQTLD SDSEDE ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9956.198 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'BTB/POZ domain-containing protein 12' common 30986 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 1528 ALA . 30986 1 2 1529 GLN . 30986 1 3 1530 MET . 30986 1 4 1531 PRO . 30986 1 5 1532 SER . 30986 1 6 1533 ALA . 30986 1 7 1534 GLY . 30986 1 8 1535 GLY . 30986 1 9 1536 ALA . 30986 1 10 1537 GLN . 30986 1 11 1538 LYS . 30986 1 12 1539 PRO . 30986 1 13 1540 GLU . 30986 1 14 1541 GLY . 30986 1 15 1542 LEU . 30986 1 16 1543 GLU . 30986 1 17 1544 TPO . 30986 1 18 1545 PRO . 30986 1 19 1546 LYS . 30986 1 20 1547 GLY . 30986 1 21 1548 ALA . 30986 1 22 1549 ASN . 30986 1 23 1550 ARG . 30986 1 24 1551 LYS . 30986 1 25 1552 LYS . 30986 1 26 1553 ASN . 30986 1 27 1554 LEU . 30986 1 28 1555 PRO . 30986 1 29 1556 PRO . 30986 1 30 1557 LYS . 30986 1 31 1558 VAL . 30986 1 32 1559 PRO . 30986 1 33 1560 ILE . 30986 1 34 1561 TPO . 30986 1 35 1562 PRO . 30986 1 36 1563 MET . 30986 1 37 1564 PRO . 30986 1 38 1565 GLN . 30986 1 39 1566 TYR . 30986 1 40 1567 SER . 30986 1 41 1568 ILE . 30986 1 42 1569 MET . 30986 1 43 1570 GLU . 30986 1 44 1571 TPO . 30986 1 45 1572 PRO . 30986 1 46 1573 VAL . 30986 1 47 1574 LEU . 30986 1 48 1575 LYS . 30986 1 49 1576 LYS . 30986 1 50 1577 GLU . 30986 1 51 1578 LEU . 30986 1 52 1579 ASP . 30986 1 53 1580 ARG . 30986 1 54 1581 PHE . 30986 1 55 1582 GLY . 30986 1 56 1583 VAL . 30986 1 57 1584 ARG . 30986 1 58 1585 PRO . 30986 1 59 1586 LEU . 30986 1 60 1587 PRO . 30986 1 61 1588 LYS . 30986 1 62 1589 ARG . 30986 1 63 1590 GLN . 30986 1 64 1591 MET . 30986 1 65 1592 VAL . 30986 1 66 1593 LEU . 30986 1 67 1594 LYS . 30986 1 68 1595 LEU . 30986 1 69 1596 LYS . 30986 1 70 1597 GLU . 30986 1 71 1598 ILE . 30986 1 72 1599 PHE . 30986 1 73 1600 GLN . 30986 1 74 1601 TYR . 30986 1 75 1602 THR . 30986 1 76 1603 HIS . 30986 1 77 1604 GLN . 30986 1 78 1605 THR . 30986 1 79 1606 LEU . 30986 1 80 1607 ASP . 30986 1 81 1608 SER . 30986 1 82 1609 ASP . 30986 1 83 1610 SER . 30986 1 84 1611 GLU . 30986 1 85 1612 ASP . 30986 1 86 1613 GLU . 30986 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 30986 1 . GLN 2 2 30986 1 . MET 3 3 30986 1 . PRO 4 4 30986 1 . SER 5 5 30986 1 . ALA 6 6 30986 1 . GLY 7 7 30986 1 . GLY 8 8 30986 1 . ALA 9 9 30986 1 . GLN 10 10 30986 1 . LYS 11 11 30986 1 . PRO 12 12 30986 1 . GLU 13 13 30986 1 . GLY 14 14 30986 1 . LEU 15 15 30986 1 . GLU 16 16 30986 1 . TPO 17 17 30986 1 . PRO 18 18 30986 1 . LYS 19 19 30986 1 . GLY 20 20 30986 1 . ALA 21 21 30986 1 . ASN 22 22 30986 1 . ARG 23 23 30986 1 . LYS 24 24 30986 1 . LYS 25 25 30986 1 . ASN 26 26 30986 1 . LEU 27 27 30986 1 . PRO 28 28 30986 1 . PRO 29 29 30986 1 . LYS 30 30 30986 1 . VAL 31 31 30986 1 . PRO 32 32 30986 1 . ILE 33 33 30986 1 . TPO 34 34 30986 1 . PRO 35 35 30986 1 . MET 36 36 30986 1 . PRO 37 37 30986 1 . GLN 38 38 30986 1 . TYR 39 39 30986 1 . SER 40 40 30986 1 . ILE 41 41 30986 1 . MET 42 42 30986 1 . GLU 43 43 30986 1 . TPO 44 44 30986 1 . PRO 45 45 30986 1 . VAL 46 46 30986 1 . LEU 47 47 30986 1 . LYS 48 48 30986 1 . LYS 49 49 30986 1 . GLU 50 50 30986 1 . LEU 51 51 30986 1 . ASP 52 52 30986 1 . ARG 53 53 30986 1 . PHE 54 54 30986 1 . GLY 55 55 30986 1 . VAL 56 56 30986 1 . ARG 57 57 30986 1 . PRO 58 58 30986 1 . LEU 59 59 30986 1 . PRO 60 60 30986 1 . LYS 61 61 30986 1 . ARG 62 62 30986 1 . GLN 63 63 30986 1 . MET 64 64 30986 1 . VAL 65 65 30986 1 . LEU 66 66 30986 1 . LYS 67 67 30986 1 . LEU 68 68 30986 1 . LYS 69 69 30986 1 . GLU 70 70 30986 1 . ILE 71 71 30986 1 . PHE 72 72 30986 1 . GLN 73 73 30986 1 . TYR 74 74 30986 1 . THR 75 75 30986 1 . HIS 76 76 30986 1 . GLN 77 77 30986 1 . THR 78 78 30986 1 . LEU 79 79 30986 1 . ASP 80 80 30986 1 . SER 81 81 30986 1 . ASP 82 82 30986 1 . SER 83 83 30986 1 . GLU 84 84 30986 1 . ASP 85 85 30986 1 . GLU 86 86 30986 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 30986 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'SLX4, BTBD12, KIAA1784, KIAA1987' . 30986 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 30986 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30986 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 30986 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 30986 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30986 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30986 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 30986 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 30986 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 30986 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 30986 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30986 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 30986 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 30986 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 30986 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 30986 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 30986 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 30986 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 30986 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 30986 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 30986 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 30986 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 30986 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 30986 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 30986 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 30986 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 30986 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 30986 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 30986 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 30986 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 30986 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 30986 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 30986 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 30986 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 30986 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 30986 TPO 2 . SING N H N N 2 . 30986 TPO 3 . SING N H2 N N 3 . 30986 TPO 4 . SING CA CB N N 4 . 30986 TPO 5 . SING CA C N N 5 . 30986 TPO 6 . SING CA HA N N 6 . 30986 TPO 7 . SING CB CG2 N N 7 . 30986 TPO 8 . SING CB OG1 N N 8 . 30986 TPO 9 . SING CB HB N N 9 . 30986 TPO 10 . SING CG2 HG21 N N 10 . 30986 TPO 11 . SING CG2 HG22 N N 11 . 30986 TPO 12 . SING CG2 HG23 N N 12 . 30986 TPO 13 . SING OG1 P N N 13 . 30986 TPO 14 . DOUB P O1P N N 14 . 30986 TPO 15 . SING P O2P N N 15 . 30986 TPO 16 . SING P O3P N N 16 . 30986 TPO 17 . SING O2P HOP2 N N 17 . 30986 TPO 18 . SING O3P HOP3 N N 18 . 30986 TPO 19 . DOUB C O N N 19 . 30986 TPO 20 . SING C OXT N N 20 . 30986 TPO 21 . SING OXT HXT N N 21 . 30986 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30986 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM [U-100% 13C; U-100% 15N] Phosphorylated MUS81-binding region of human SLX4, 25 mM sodium phosphate, 100 mM sodium chloride, 100 uM EDTA, 100 uM sodium azide, 93% H2O/7% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phosphorylated MUS81-binding region of human SLX4' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 30986 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30986 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30986 1 4 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 30986 1 5 'sodium azide' 'natural abundance' . . . . . . 100 . . uM . . . . 30986 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30986 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.125 . M 30986 1 pH 7.4 . pH 30986 1 pressure 1 . atm 30986 1 temperature 283 . K 30986 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30986 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30986 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30986 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30986 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30986 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30986 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30986 _Software.ID 3 _Software.Type . _Software.Name FMCGUI _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lemak and Arrowsmith' . . 30986 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30986 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30986 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30986 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30986 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30986 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, and Markley' . . 30986 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30986 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30986 _Software.ID 6 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30986 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30986 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30986 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30986 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 30986 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30986 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 7 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 9 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30986 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30986 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 30986 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30986 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 30986 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30986 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30986 1 2 '2D 1H-13C HSQC aliphatic' . . . 30986 1 3 '2D 1H-13C HSQC aromatic' . . . 30986 1 4 '3D HN(CO)CA' . . . 30986 1 5 '3D HNCO' . . . 30986 1 6 '3D HNCA' . . . 30986 1 7 '3D HNHA' . . . 30986 1 8 '3D HBHA(CO)NH' . . . 30986 1 9 '3D HNCACB' . . . 30986 1 10 '3D 1H-15N TOCSY' . . . 30986 1 11 '3D 1H-15N NOESY' . . . 30986 1 12 '3D 1H-13C NOESY aliphatic' . . . 30986 1 13 '3D 1H-13C NOESY aromatic' . . . 30986 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA HA H 1 4.275 0.04 . 1 . . . . A 1528 ALA HA . 30986 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.333 0.04 . 1 . . . . A 1528 ALA HB1 . 30986 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.333 0.04 . 1 . . . . A 1528 ALA HB2 . 30986 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.333 0.04 . 1 . . . . A 1528 ALA HB3 . 30986 1 5 . 1 . 1 1 1 ALA C C 13 177.583 0.4 . 1 . . . . A 1528 ALA C . 30986 1 6 . 1 . 1 1 1 ALA CA C 13 52.627 0.4 . 1 . . . . A 1528 ALA CA . 30986 1 7 . 1 . 1 1 1 ALA CB C 13 19.037 0.4 . 1 . . . . A 1528 ALA CB . 30986 1 8 . 1 . 1 2 2 GLN H H 1 8.483 0.04 . 1 . . . . A 1529 GLN H . 30986 1 9 . 1 . 1 2 2 GLN HA H 1 4.267 0.04 . 1 . . . . A 1529 GLN HA . 30986 1 10 . 1 . 1 2 2 GLN HB2 H 1 1.982 0.04 . 2 . . . . A 1529 GLN HB2 . 30986 1 11 . 1 . 1 2 2 GLN HB3 H 1 1.944 0.04 . 2 . . . . A 1529 GLN HB3 . 30986 1 12 . 1 . 1 2 2 GLN HG2 H 1 2.335 0.04 . 2 . . . . A 1529 GLN HG2 . 30986 1 13 . 1 . 1 2 2 GLN HG3 H 1 2.335 0.04 . 2 . . . . A 1529 GLN HG3 . 30986 1 14 . 1 . 1 2 2 GLN C C 13 175.841 0.4 . 1 . . . . A 1529 GLN C . 30986 1 15 . 1 . 1 2 2 GLN CA C 13 55.686 0.4 . 1 . . . . A 1529 GLN CA . 30986 1 16 . 1 . 1 2 2 GLN CB C 13 29.228 0.4 . 1 . . . . A 1529 GLN CB . 30986 1 17 . 1 . 1 2 2 GLN CG C 13 33.424 0.4 . 1 . . . . A 1529 GLN CG . 30986 1 18 . 1 . 1 2 2 GLN N N 15 119.814 0.4 . 1 . . . . A 1529 GLN N . 30986 1 19 . 1 . 1 3 3 MET H H 1 8.515 0.04 . 1 . . . . A 1530 MET H . 30986 1 20 . 1 . 1 3 3 MET HA H 1 4.771 0.04 . 1 . . . . A 1530 MET HA . 30986 1 21 . 1 . 1 3 3 MET HB2 H 1 1.989 0.04 . 2 . . . . A 1530 MET HB2 . 30986 1 22 . 1 . 1 3 3 MET HB3 H 1 1.868 0.04 . 2 . . . . A 1530 MET HB3 . 30986 1 23 . 1 . 1 3 3 MET HG2 H 1 2.567 0.04 . 2 . . . . A 1530 MET HG2 . 30986 1 24 . 1 . 1 3 3 MET HG3 H 1 2.479 0.04 . 2 . . . . A 1530 MET HG3 . 30986 1 25 . 1 . 1 3 3 MET C C 13 174.24 0.4 . 1 . . . . A 1530 MET C . 30986 1 26 . 1 . 1 3 3 MET CA C 13 53.171 0.4 . 1 . . . . A 1530 MET CA . 30986 1 27 . 1 . 1 3 3 MET CB C 13 32.146 0.4 . 1 . . . . A 1530 MET CB . 30986 1 28 . 1 . 1 3 3 MET CG C 13 32 0.4 . 1 . . . . A 1530 MET CG . 30986 1 29 . 1 . 1 3 3 MET N N 15 123.705 0.4 . 1 . . . . A 1530 MET N . 30986 1 30 . 1 . 1 4 4 PRO HA H 1 4.424 0.04 . 1 . . . . A 1531 PRO HA . 30986 1 31 . 1 . 1 4 4 PRO HB2 H 1 2.283 0.04 . 2 . . . . A 1531 PRO HB2 . 30986 1 32 . 1 . 1 4 4 PRO HB3 H 1 2.283 0.04 . 2 . . . . A 1531 PRO HB3 . 30986 1 33 . 1 . 1 4 4 PRO HG2 H 1 1.884 0.04 . 2 . . . . A 1531 PRO HG2 . 30986 1 34 . 1 . 1 4 4 PRO HG3 H 1 1.884 0.04 . 2 . . . . A 1531 PRO HG3 . 30986 1 35 . 1 . 1 4 4 PRO HD2 H 1 3.671 0.04 . 2 . . . . A 1531 PRO HD2 . 30986 1 36 . 1 . 1 4 4 PRO HD3 H 1 3.815 0.04 . 2 . . . . A 1531 PRO HD3 . 30986 1 37 . 1 . 1 4 4 PRO C C 13 176.956 0.4 . 1 . . . . A 1531 PRO C . 30986 1 38 . 1 . 1 4 4 PRO CA C 13 63.179 0.4 . 1 . . . . A 1531 PRO CA . 30986 1 39 . 1 . 1 4 4 PRO CB C 13 32.097 0.4 . 1 . . . . A 1531 PRO CB . 30986 1 40 . 1 . 1 4 4 PRO CG C 13 27.6 0.4 . 1 . . . . A 1531 PRO CG . 30986 1 41 . 1 . 1 4 4 PRO CD C 13 50.58 0.4 . 1 . . . . A 1531 PRO CD . 30986 1 42 . 1 . 1 5 5 SER H H 1 8.519 0.04 . 1 . . . . A 1532 SER H . 30986 1 43 . 1 . 1 5 5 SER HA H 1 4.35 0.04 . 1 . . . . A 1532 SER HA . 30986 1 44 . 1 . 1 5 5 SER HB2 H 1 3.811 0.04 . 2 . . . . A 1532 SER HB2 . 30986 1 45 . 1 . 1 5 5 SER HB3 H 1 3.753 0.04 . 2 . . . . A 1532 SER HB3 . 30986 1 46 . 1 . 1 5 5 SER C C 13 174.559 0.4 . 1 . . . . A 1532 SER C . 30986 1 47 . 1 . 1 5 5 SER CA C 13 58.358 0.4 . 1 . . . . A 1532 SER CA . 30986 1 48 . 1 . 1 5 5 SER CB C 13 63.841 0.4 . 1 . . . . A 1532 SER CB . 30986 1 49 . 1 . 1 5 5 SER N N 15 116.51 0.4 . 1 . . . . A 1532 SER N . 30986 1 50 . 1 . 1 6 6 ALA H H 1 8.514 0.04 . 1 . . . . A 1533 ALA H . 30986 1 51 . 1 . 1 6 6 ALA HA H 1 4.3332 0.04 . 1 . . . . A 1533 ALA HA . 30986 1 52 . 1 . 1 6 6 ALA HB1 H 1 1.327 0.04 . 1 . . . . A 1533 ALA HB1 . 30986 1 53 . 1 . 1 6 6 ALA HB2 H 1 1.327 0.04 . 1 . . . . A 1533 ALA HB2 . 30986 1 54 . 1 . 1 6 6 ALA HB3 H 1 1.327 0.04 . 1 . . . . A 1533 ALA HB3 . 30986 1 55 . 1 . 1 6 6 ALA C C 13 178.249 0.4 . 1 . . . . A 1533 ALA C . 30986 1 56 . 1 . 1 6 6 ALA CA C 13 52.694 0.4 . 1 . . . . A 1533 ALA CA . 30986 1 57 . 1 . 1 6 6 ALA CB C 13 19.084 0.4 . 1 . . . . A 1533 ALA CB . 30986 1 58 . 1 . 1 6 6 ALA N N 15 126.504 0.4 . 1 . . . . A 1533 ALA N . 30986 1 59 . 1 . 1 7 7 GLY H H 1 8.444 0.04 . 1 . . . . A 1534 GLY H . 30986 1 60 . 1 . 1 7 7 GLY HA2 H 1 3.915 0.04 . 2 . . . . A 1534 GLY HA2 . 30986 1 61 . 1 . 1 7 7 GLY HA3 H 1 3.915 0.04 . 2 . . . . A 1534 GLY HA3 . 30986 1 62 . 1 . 1 7 7 GLY C C 13 174.703 0.4 . 1 . . . . A 1534 GLY C . 30986 1 63 . 1 . 1 7 7 GLY CA C 13 45.245 0.4 . 1 . . . . A 1534 GLY CA . 30986 1 64 . 1 . 1 7 7 GLY N N 15 108.344 0.4 . 1 . . . . A 1534 GLY N . 30986 1 65 . 1 . 1 8 8 GLY H H 1 8.273 0.04 . 1 . . . . A 1535 GLY H . 30986 1 66 . 1 . 1 8 8 GLY HA2 H 1 3.925 0.04 . 2 . . . . A 1535 GLY HA2 . 30986 1 67 . 1 . 1 8 8 GLY C C 13 173.834 0.4 . 1 . . . . A 1535 GLY C . 30986 1 68 . 1 . 1 8 8 GLY CA C 13 45.013 0.4 . 1 . . . . A 1535 GLY CA . 30986 1 69 . 1 . 1 8 8 GLY N N 15 108.876 0.4 . 1 . . . . A 1535 GLY N . 30986 1 70 . 1 . 1 9 9 ALA H H 1 8.272 0.04 . 1 . . . . A 1536 ALA H . 30986 1 71 . 1 . 1 9 9 ALA HA H 1 4.278 0.04 . 1 . . . . A 1536 ALA HA . 30986 1 72 . 1 . 1 9 9 ALA HB1 H 1 1.336 0.04 . 1 . . . . A 1536 ALA HB1 . 30986 1 73 . 1 . 1 9 9 ALA HB2 H 1 1.336 0.04 . 1 . . . . A 1536 ALA HB2 . 30986 1 74 . 1 . 1 9 9 ALA HB3 H 1 1.336 0.04 . 1 . . . . A 1536 ALA HB3 . 30986 1 75 . 1 . 1 9 9 ALA C C 13 177.722 0.4 . 1 . . . . A 1536 ALA C . 30986 1 76 . 1 . 1 9 9 ALA CA C 13 52.389 0.4 . 1 . . . . A 1536 ALA CA . 30986 1 77 . 1 . 1 9 9 ALA CB C 13 19.135 0.4 . 1 . . . . A 1536 ALA CB . 30986 1 78 . 1 . 1 9 9 ALA N N 15 123.763 0.4 . 1 . . . . A 1536 ALA N . 30986 1 79 . 1 . 1 10 10 GLN H H 1 8.451 0.04 . 1 . . . . A 1537 GLN H . 30986 1 80 . 1 . 1 10 10 GLN HA H 1 4.257 0.04 . 1 . . . . A 1537 GLN HA . 30986 1 81 . 1 . 1 10 10 GLN HB2 H 1 1.968 0.04 . 2 . . . . A 1537 GLN HB2 . 30986 1 82 . 1 . 1 10 10 GLN HB3 H 1 1.967 0.04 . 2 . . . . A 1537 GLN HB3 . 30986 1 83 . 1 . 1 10 10 GLN HG2 H 1 2.342 0.04 . 2 . . . . A 1537 GLN HG2 . 30986 1 84 . 1 . 1 10 10 GLN HG3 H 1 2.342 0.04 . 2 . . . . A 1537 GLN HG3 . 30986 1 85 . 1 . 1 10 10 GLN C C 13 175.754 0.4 . 1 . . . . A 1537 GLN C . 30986 1 86 . 1 . 1 10 10 GLN CA C 13 55.562 0.4 . 1 . . . . A 1537 GLN CA . 30986 1 87 . 1 . 1 10 10 GLN CB C 13 29.373 0.4 . 1 . . . . A 1537 GLN CB . 30986 1 88 . 1 . 1 10 10 GLN CG C 13 33.468 0.4 . 1 . . . . A 1537 GLN CG . 30986 1 89 . 1 . 1 10 10 GLN N N 15 120.168 0.4 . 1 . . . . A 1537 GLN N . 30986 1 90 . 1 . 1 11 11 LYS H H 1 8.512 0.04 . 1 . . . . A 1538 LYS H . 30986 1 91 . 1 . 1 11 11 LYS HA H 1 4.511 0.04 . 1 . . . . A 1538 LYS HA . 30986 1 92 . 1 . 1 11 11 LYS HB2 H 1 1.69 0.04 . 2 . . . . A 1538 LYS HB2 . 30986 1 93 . 1 . 1 11 11 LYS HB3 H 1 1.678 0.04 . 2 . . . . A 1538 LYS HB3 . 30986 1 94 . 1 . 1 11 11 LYS C C 13 174.478 0.4 . 1 . . . . A 1538 LYS C . 30986 1 95 . 1 . 1 11 11 LYS CA C 13 54.307 0.4 . 1 . . . . A 1538 LYS CA . 30986 1 96 . 1 . 1 11 11 LYS CB C 13 32.183 0.4 . 1 . . . . A 1538 LYS CB . 30986 1 97 . 1 . 1 11 11 LYS N N 15 124.916 0.4 . 1 . . . . A 1538 LYS N . 30986 1 98 . 1 . 1 12 12 PRO HA H 1 4.344 0.04 . 1 . . . . A 1539 PRO HA . 30986 1 99 . 1 . 1 12 12 PRO HB2 H 1 2.245 0.04 . 2 . . . . A 1539 PRO HB2 . 30986 1 100 . 1 . 1 12 12 PRO HB3 H 1 2.245 0.04 . 2 . . . . A 1539 PRO HB3 . 30986 1 101 . 1 . 1 12 12 PRO HG2 H 1 1.828 0.04 . 2 . . . . A 1539 PRO HG2 . 30986 1 102 . 1 . 1 12 12 PRO HD2 H 1 3.67 0.04 . 2 . . . . A 1539 PRO HD2 . 30986 1 103 . 1 . 1 12 12 PRO HD3 H 1 3.803 0.04 . 2 . . . . A 1539 PRO HD3 . 30986 1 104 . 1 . 1 12 12 PRO C C 13 176.936 0.4 . 1 . . . . A 1539 PRO C . 30986 1 105 . 1 . 1 12 12 PRO CA C 13 63.198 0.4 . 1 . . . . A 1539 PRO CA . 30986 1 106 . 1 . 1 12 12 PRO CB C 13 32.01 0.4 . 1 . . . . A 1539 PRO CB . 30986 1 107 . 1 . 1 12 12 PRO CG C 13 27.511 0.4 . 1 . . . . A 1539 PRO CG . 30986 1 108 . 1 . 1 12 12 PRO CD C 13 50.631 0.4 . 1 . . . . A 1539 PRO CD . 30986 1 109 . 1 . 1 13 13 GLU H H 1 8.653 0.04 . 1 . . . . A 1540 GLU H . 30986 1 110 . 1 . 1 13 13 GLU HA H 1 4.18 0.04 . 1 . . . . A 1540 GLU HA . 30986 1 111 . 1 . 1 13 13 GLU HB2 H 1 1.895 0.04 . 2 . . . . A 1540 GLU HB2 . 30986 1 112 . 1 . 1 13 13 GLU HB3 H 1 1.95 0.04 . 2 . . . . A 1540 GLU HB3 . 30986 1 113 . 1 . 1 13 13 GLU HG2 H 1 2.23 0.04 . 2 . . . . A 1540 GLU HG2 . 30986 1 114 . 1 . 1 13 13 GLU HG3 H 1 2.305 0.04 . 2 . . . . A 1540 GLU HG3 . 30986 1 115 . 1 . 1 13 13 GLU C C 13 177.147 0.4 . 1 . . . . A 1540 GLU C . 30986 1 116 . 1 . 1 13 13 GLU CA C 13 56.931 0.4 . 1 . . . . A 1540 GLU CA . 30986 1 117 . 1 . 1 13 13 GLU CB C 13 30.072 0.4 . 1 . . . . A 1540 GLU CB . 30986 1 118 . 1 . 1 13 13 GLU CG C 13 36.308 0.4 . 1 . . . . A 1540 GLU CG . 30986 1 119 . 1 . 1 13 13 GLU N N 15 121.809 0.4 . 1 . . . . A 1540 GLU N . 30986 1 120 . 1 . 1 14 14 GLY H H 1 8.579 0.04 . 1 . . . . A 1541 GLY H . 30986 1 121 . 1 . 1 14 14 GLY HA2 H 1 3.903 0.04 . 2 . . . . A 1541 GLY HA2 . 30986 1 122 . 1 . 1 14 14 GLY HA3 H 1 3.915 0.04 . 2 . . . . A 1541 GLY HA3 . 30986 1 123 . 1 . 1 14 14 GLY C C 13 173.914 0.4 . 1 . . . . A 1541 GLY C . 30986 1 124 . 1 . 1 14 14 GLY CA C 13 45.251 0.4 . 1 . . . . A 1541 GLY CA . 30986 1 125 . 1 . 1 14 14 GLY N N 15 110.493 0.4 . 1 . . . . A 1541 GLY N . 30986 1 126 . 1 . 1 15 15 LEU H H 1 8.083 0.04 . 1 . . . . A 1542 LEU H . 30986 1 127 . 1 . 1 15 15 LEU HA H 1 4.344 0.04 . 1 . . . . A 1542 LEU HA . 30986 1 128 . 1 . 1 15 15 LEU HB2 H 1 1.537 0.04 . 2 . . . . A 1542 LEU HB2 . 30986 1 129 . 1 . 1 15 15 LEU HB3 H 1 1.537 0.04 . 2 . . . . A 1542 LEU HB3 . 30986 1 130 . 1 . 1 15 15 LEU HG H 1 0.853 0.04 . 1 . . . . A 1542 LEU HG . 30986 1 131 . 1 . 1 15 15 LEU HD11 H 1 0.826 0.04 . 2 . . . . A 1542 LEU HD11 . 30986 1 132 . 1 . 1 15 15 LEU HD12 H 1 0.826 0.04 . 2 . . . . A 1542 LEU HD12 . 30986 1 133 . 1 . 1 15 15 LEU HD13 H 1 0.826 0.04 . 2 . . . . A 1542 LEU HD13 . 30986 1 134 . 1 . 1 15 15 LEU HD21 H 1 0.764 0.04 . 2 . . . . A 1542 LEU HD21 . 30986 1 135 . 1 . 1 15 15 LEU HD22 H 1 0.764 0.04 . 2 . . . . A 1542 LEU HD22 . 30986 1 136 . 1 . 1 15 15 LEU HD23 H 1 0.764 0.04 . 2 . . . . A 1542 LEU HD23 . 30986 1 137 . 1 . 1 15 15 LEU C C 13 177.114 0.4 . 1 . . . . A 1542 LEU C . 30986 1 138 . 1 . 1 15 15 LEU CA C 13 54.589 0.4 . 1 . . . . A 1542 LEU CA . 30986 1 139 . 1 . 1 15 15 LEU CB C 13 42.514 0.4 . 1 . . . . A 1542 LEU CB . 30986 1 140 . 1 . 1 15 15 LEU CG C 13 26.668 0.4 . 1 . . . . A 1542 LEU CG . 30986 1 141 . 1 . 1 15 15 LEU CD1 C 13 24.897 0.4 . 2 . . . . A 1542 LEU CD1 . 30986 1 142 . 1 . 1 15 15 LEU CD2 C 13 23.496 0.4 . 2 . . . . A 1542 LEU CD2 . 30986 1 143 . 1 . 1 15 15 LEU N N 15 121.529 0.4 . 1 . . . . A 1542 LEU N . 30986 1 144 . 1 . 1 16 16 GLU H H 1 8.442 0.04 . 1 . . . . A 1543 GLU H . 30986 1 145 . 1 . 1 16 16 GLU HA H 1 4.253 0.04 . 1 . . . . A 1543 GLU HA . 30986 1 146 . 1 . 1 16 16 GLU HB2 H 1 1.902 0.04 . 2 . . . . A 1543 GLU HB2 . 30986 1 147 . 1 . 1 16 16 GLU HB3 H 1 1.922 0.04 . 2 . . . . A 1543 GLU HB3 . 30986 1 148 . 1 . 1 16 16 GLU HG2 H 1 2.196 0.04 . 2 . . . . A 1543 GLU HG2 . 30986 1 149 . 1 . 1 16 16 GLU HG3 H 1 2.196 0.04 . 2 . . . . A 1543 GLU HG3 . 30986 1 150 . 1 . 1 16 16 GLU C C 13 176.08 0.4 . 1 . . . . A 1543 GLU C . 30986 1 151 . 1 . 1 16 16 GLU CA C 13 56.07 0.4 . 1 . . . . A 1543 GLU CA . 30986 1 152 . 1 . 1 16 16 GLU CB C 13 30.415 0.4 . 1 . . . . A 1543 GLU CB . 30986 1 153 . 1 . 1 16 16 GLU CG C 13 36.224 0.4 . 1 . . . . A 1543 GLU CG . 30986 1 154 . 1 . 1 16 16 GLU N N 15 121.472 0.4 . 1 . . . . A 1543 GLU N . 30986 1 155 . 1 . 1 17 17 TPO H H 1 9.324 0.04 . 1 . . . . A 1544 TPO H . 30986 1 156 . 1 . 1 17 17 TPO C C 13 176.083 0.4 . 1 . . . . A 1544 TPO C . 30986 1 157 . 1 . 1 17 17 TPO N N 15 122.849 0.4 . 1 . . . . A 1544 TPO N . 30986 1 158 . 1 . 1 17 17 TPO CA C 13 60.975 0.4 . 1 . . . . A 1544 TPO CA . 30986 1 159 . 1 . 1 17 17 TPO CB C 13 72.011 0.4 . 1 . . . . A 1544 TPO CB . 30986 1 160 . 1 . 1 17 17 TPO CG2 C 13 20.636 0.4 . 1 . . . . A 1544 TPO CG2 . 30986 1 161 . 1 . 1 17 17 TPO HA H 1 4.377 0.04 . 1 . . . . A 1544 TPO HA . 30986 1 162 . 1 . 1 17 17 TPO HB H 1 4.358 0.04 . 1 . . . . A 1544 TPO HB . 30986 1 163 . 1 . 1 17 17 TPO HG21 H 1 1.28 0.04 . 1 . . . . A 1544 TPO HG21 . 30986 1 164 . 1 . 1 18 18 PRO HA H 1 4.324 0.04 . 1 . . . . A 1545 PRO HA . 30986 1 165 . 1 . 1 18 18 PRO HB2 H 1 2.283 0.04 . 2 . . . . A 1545 PRO HB2 . 30986 1 166 . 1 . 1 18 18 PRO HB3 H 1 2.039 0.04 . 2 . . . . A 1545 PRO HB3 . 30986 1 167 . 1 . 1 18 18 PRO HG2 H 1 1.822 0.04 . 2 . . . . A 1545 PRO HG2 . 30986 1 168 . 1 . 1 18 18 PRO HG3 H 1 1.822 0.04 . 2 . . . . A 1545 PRO HG3 . 30986 1 169 . 1 . 1 18 18 PRO HD2 H 1 3.699 0.04 . 2 . . . . A 1545 PRO HD2 . 30986 1 170 . 1 . 1 18 18 PRO HD3 H 1 3.966 0.04 . 2 . . . . A 1545 PRO HD3 . 30986 1 171 . 1 . 1 18 18 PRO C C 13 177.219 0.4 . 1 . . . . A 1545 PRO C . 30986 1 172 . 1 . 1 18 18 PRO CA C 13 63.882 0.4 . 1 . . . . A 1545 PRO CA . 30986 1 173 . 1 . 1 18 18 PRO CB C 13 32.302 0.4 . 1 . . . . A 1545 PRO CB . 30986 1 174 . 1 . 1 18 18 PRO CG C 13 27.498 0.4 . 1 . . . . A 1545 PRO CG . 30986 1 175 . 1 . 1 18 18 PRO CD C 13 51.22 0.4 . 1 . . . . A 1545 PRO CD . 30986 1 176 . 1 . 1 19 19 LYS H H 1 8.879 0.04 . 1 . . . . A 1546 LYS H . 30986 1 177 . 1 . 1 19 19 LYS HA H 1 4.239 0.04 . 1 . . . . A 1546 LYS HA . 30986 1 178 . 1 . 1 19 19 LYS HB2 H 1 1.79 0.04 . 2 . . . . A 1546 LYS HB2 . 30986 1 179 . 1 . 1 19 19 LYS HB3 H 1 1.775 0.04 . 2 . . . . A 1546 LYS HB3 . 30986 1 180 . 1 . 1 19 19 LYS HG2 H 1 1.454 0.04 . 2 . . . . A 1546 LYS HG2 . 30986 1 181 . 1 . 1 19 19 LYS HG3 H 1 1.454 0.04 . 2 . . . . A 1546 LYS HG3 . 30986 1 182 . 1 . 1 19 19 LYS C C 13 177.834 0.4 . 1 . . . . A 1546 LYS C . 30986 1 183 . 1 . 1 19 19 LYS CA C 13 56.565 0.4 . 1 . . . . A 1546 LYS CA . 30986 1 184 . 1 . 1 19 19 LYS CB C 13 32.627 0.4 . 1 . . . . A 1546 LYS CB . 30986 1 185 . 1 . 1 19 19 LYS CG C 13 24.561 0.4 . 1 . . . . A 1546 LYS CG . 30986 1 186 . 1 . 1 19 19 LYS N N 15 122.353 0.4 . 1 . . . . A 1546 LYS N . 30986 1 187 . 1 . 1 20 20 GLY H H 1 8.628 0.04 . 1 . . . . A 1547 GLY H . 30986 1 188 . 1 . 1 20 20 GLY HA2 H 1 3.882 0.04 . 2 . . . . A 1547 GLY HA2 . 30986 1 189 . 1 . 1 20 20 GLY HA3 H 1 3.882 0.04 . 2 . . . . A 1547 GLY HA3 . 30986 1 190 . 1 . 1 20 20 GLY C C 13 174.479 0.4 . 1 . . . . A 1547 GLY C . 30986 1 191 . 1 . 1 20 20 GLY CA C 13 45.411 0.4 . 1 . . . . A 1547 GLY CA . 30986 1 192 . 1 . 1 20 20 GLY N N 15 110.332 0.4 . 1 . . . . A 1547 GLY N . 30986 1 193 . 1 . 1 21 21 ALA H H 1 8.303 0.04 . 1 . . . . A 1548 ALA H . 30986 1 194 . 1 . 1 21 21 ALA HA H 1 4.185 0.04 . 1 . . . . A 1548 ALA HA . 30986 1 195 . 1 . 1 21 21 ALA HB1 H 1 1.311 0.04 . 1 . . . . A 1548 ALA HB1 . 30986 1 196 . 1 . 1 21 21 ALA HB2 H 1 1.311 0.04 . 1 . . . . A 1548 ALA HB2 . 30986 1 197 . 1 . 1 21 21 ALA HB3 H 1 1.311 0.04 . 1 . . . . A 1548 ALA HB3 . 30986 1 198 . 1 . 1 21 21 ALA C C 13 177.882 0.4 . 1 . . . . A 1548 ALA C . 30986 1 199 . 1 . 1 21 21 ALA CA C 13 52.976 0.4 . 1 . . . . A 1548 ALA CA . 30986 1 200 . 1 . 1 21 21 ALA CB C 13 18.061 0.4 . 1 . . . . A 1548 ALA CB . 30986 1 201 . 1 . 1 21 21 ALA N N 15 123.935 0.4 . 1 . . . . A 1548 ALA N . 30986 1 202 . 1 . 1 22 22 ASN H H 1 8.445 0.04 . 1 . . . . A 1549 ASN H . 30986 1 203 . 1 . 1 22 22 ASN HA H 1 4.586 0.04 . 1 . . . . A 1549 ASN HA . 30986 1 204 . 1 . 1 22 22 ASN HB2 H 1 2.76 0.04 . 2 . . . . A 1549 ASN HB2 . 30986 1 205 . 1 . 1 22 22 ASN HB3 H 1 2.734 0.04 . 2 . . . . A 1549 ASN HB3 . 30986 1 206 . 1 . 1 22 22 ASN C C 13 175.353 0.4 . 1 . . . . A 1549 ASN C . 30986 1 207 . 1 . 1 22 22 ASN CA C 13 53.39 0.4 . 1 . . . . A 1549 ASN CA . 30986 1 208 . 1 . 1 22 22 ASN CB C 13 38.471 0.4 . 1 . . . . A 1549 ASN CB . 30986 1 209 . 1 . 1 22 22 ASN N N 15 117.12 0.4 . 1 . . . . A 1549 ASN N . 30986 1 210 . 1 . 1 23 23 ARG H H 1 8.199 0.04 . 1 . . . . A 1550 ARG H . 30986 1 211 . 1 . 1 23 23 ARG HA H 1 4.21 0.04 . 1 . . . . A 1550 ARG HA . 30986 1 212 . 1 . 1 23 23 ARG HB2 H 1 1.654 0.04 . 2 . . . . A 1550 ARG HB2 . 30986 1 213 . 1 . 1 23 23 ARG HB3 H 1 1.774 0.04 . 2 . . . . A 1550 ARG HB3 . 30986 1 214 . 1 . 1 23 23 ARG HG2 H 1 1.537 0.04 . 2 . . . . A 1550 ARG HG2 . 30986 1 215 . 1 . 1 23 23 ARG HG3 H 1 1.537 0.04 . 2 . . . . A 1550 ARG HG3 . 30986 1 216 . 1 . 1 23 23 ARG C C 13 176.464 0.4 . 1 . . . . A 1550 ARG C . 30986 1 217 . 1 . 1 23 23 ARG CA C 13 56.214 0.4 . 1 . . . . A 1550 ARG CA . 30986 1 218 . 1 . 1 23 23 ARG CB C 13 30.415 0.4 . 1 . . . . A 1550 ARG CB . 30986 1 219 . 1 . 1 23 23 ARG CG C 13 27.151 0.4 . 1 . . . . A 1550 ARG CG . 30986 1 220 . 1 . 1 23 23 ARG N N 15 121.441 0.4 . 1 . . . . A 1550 ARG N . 30986 1 221 . 1 . 1 24 24 LYS H H 1 8.363 0.04 . 1 . . . . A 1551 LYS H . 30986 1 222 . 1 . 1 24 24 LYS HA H 1 4.19 0.04 . 1 . . . . A 1551 LYS HA . 30986 1 223 . 1 . 1 24 24 LYS HB2 H 1 1.686 0.04 . 2 . . . . A 1551 LYS HB2 . 30986 1 224 . 1 . 1 24 24 LYS HB3 H 1 1.751 0.04 . 2 . . . . A 1551 LYS HB3 . 30986 1 225 . 1 . 1 24 24 LYS HG2 H 1 1.395 0.04 . 2 . . . . A 1551 LYS HG2 . 30986 1 226 . 1 . 1 24 24 LYS HG3 H 1 1.395 0.04 . 2 . . . . A 1551 LYS HG3 . 30986 1 227 . 1 . 1 24 24 LYS C C 13 176.629 0.4 . 1 . . . . A 1551 LYS C . 30986 1 228 . 1 . 1 24 24 LYS CA C 13 56.613 0.4 . 1 . . . . A 1551 LYS CA . 30986 1 229 . 1 . 1 24 24 LYS CB C 13 32.669 0.4 . 1 . . . . A 1551 LYS CB . 30986 1 230 . 1 . 1 24 24 LYS CG C 13 24.4776 0.4 . 1 . . . . A 1551 LYS CG . 30986 1 231 . 1 . 1 24 24 LYS N N 15 122.414 0.4 . 1 . . . . A 1551 LYS N . 30986 1 232 . 1 . 1 25 25 LYS H H 1 8.329 0.04 . 1 . . . . A 1552 LYS H . 30986 1 233 . 1 . 1 25 25 LYS HA H 1 4.218 0.04 . 1 . . . . A 1552 LYS HA . 30986 1 234 . 1 . 1 25 25 LYS HB2 H 1 1.728 0.04 . 2 . . . . A 1552 LYS HB2 . 30986 1 235 . 1 . 1 25 25 LYS HB3 H 1 1.676 0.04 . 2 . . . . A 1552 LYS HB3 . 30986 1 236 . 1 . 1 25 25 LYS HG2 H 1 1.393 0.04 . 2 . . . . A 1552 LYS HG2 . 30986 1 237 . 1 . 1 25 25 LYS HG3 H 1 1.393 0.04 . 2 . . . . A 1552 LYS HG3 . 30986 1 238 . 1 . 1 25 25 LYS C C 13 176.121 0.4 . 1 . . . . A 1552 LYS C . 30986 1 239 . 1 . 1 25 25 LYS CA C 13 56.432 0.4 . 1 . . . . A 1552 LYS CA . 30986 1 240 . 1 . 1 25 25 LYS CB C 13 32.966 0.4 . 1 . . . . A 1552 LYS CB . 30986 1 241 . 1 . 1 25 25 LYS CG C 13 24.694 0.4 . 1 . . . . A 1552 LYS CG . 30986 1 242 . 1 . 1 25 25 LYS N N 15 122.298 0.4 . 1 . . . . A 1552 LYS N . 30986 1 243 . 1 . 1 26 26 ASN H H 1 8.496 0.04 . 1 . . . . A 1553 ASN H . 30986 1 244 . 1 . 1 26 26 ASN HA H 1 4.604 0.04 . 1 . . . . A 1553 ASN HA . 30986 1 245 . 1 . 1 26 26 ASN HB2 H 1 2.764 0.04 . 2 . . . . A 1553 ASN HB2 . 30986 1 246 . 1 . 1 26 26 ASN HB3 H 1 2.71 0.04 . 2 . . . . A 1553 ASN HB3 . 30986 1 247 . 1 . 1 26 26 ASN C C 13 174.673 0.4 . 1 . . . . A 1553 ASN C . 30986 1 248 . 1 . 1 26 26 ASN CA C 13 52.961 0.4 . 1 . . . . A 1553 ASN CA . 30986 1 249 . 1 . 1 26 26 ASN CB C 13 38.416 0.4 . 1 . . . . A 1553 ASN CB . 30986 1 250 . 1 . 1 26 26 ASN N N 15 119.595 0.4 . 1 . . . . A 1553 ASN N . 30986 1 251 . 1 . 1 27 27 LEU H H 1 8.246 0.04 . 1 . . . . A 1554 LEU H . 30986 1 252 . 1 . 1 27 27 LEU HA H 1 4.604 0.04 . 1 . . . . A 1554 LEU HA . 30986 1 253 . 1 . 1 27 27 LEU HB2 H 1 1.521 0.04 . 2 . . . . A 1554 LEU HB2 . 30986 1 254 . 1 . 1 27 27 LEU HB3 H 1 1.546 0.04 . 2 . . . . A 1554 LEU HB3 . 30986 1 255 . 1 . 1 27 27 LEU HG H 1 1.557 0.04 . 1 . . . . A 1554 LEU HG . 30986 1 256 . 1 . 1 27 27 LEU HD11 H 1 0.812 0.04 . 2 . . . . A 1554 LEU HD11 . 30986 1 257 . 1 . 1 27 27 LEU HD12 H 1 0.812 0.04 . 2 . . . . A 1554 LEU HD12 . 30986 1 258 . 1 . 1 27 27 LEU HD13 H 1 0.812 0.04 . 2 . . . . A 1554 LEU HD13 . 30986 1 259 . 1 . 1 27 27 LEU HD21 H 1 0.846 0.04 . 2 . . . . A 1554 LEU HD21 . 30986 1 260 . 1 . 1 27 27 LEU HD22 H 1 0.846 0.04 . 2 . . . . A 1554 LEU HD22 . 30986 1 261 . 1 . 1 27 27 LEU HD23 H 1 0.846 0.04 . 2 . . . . A 1554 LEU HD23 . 30986 1 262 . 1 . 1 27 27 LEU C C 13 174.673 0.4 . 1 . . . . A 1554 LEU C . 30986 1 263 . 1 . 1 27 27 LEU CA C 13 52.961 0.4 . 1 . . . . A 1554 LEU CA . 30986 1 264 . 1 . 1 27 27 LEU CB C 13 41.439 0.4 . 1 . . . . A 1554 LEU CB . 30986 1 265 . 1 . 1 27 27 LEU CG C 13 26.844 0.4 . 1 . . . . A 1554 LEU CG . 30986 1 266 . 1 . 1 27 27 LEU CD1 C 13 23.17 0.4 . 2 . . . . A 1554 LEU CD1 . 30986 1 267 . 1 . 1 27 27 LEU CD2 C 13 25.175 0.4 . 2 . . . . A 1554 LEU CD2 . 30986 1 268 . 1 . 1 27 27 LEU N N 15 123.924 0.4 . 1 . . . . A 1554 LEU N . 30986 1 269 . 1 . 1 29 29 PRO HA H 1 4.339 0.04 . 1 . . . . A 1556 PRO HA . 30986 1 270 . 1 . 1 29 29 PRO HB2 H 1 2.273 0.04 . 2 . . . . A 1556 PRO HB2 . 30986 1 271 . 1 . 1 29 29 PRO HB3 H 1 1.989 0.04 . 2 . . . . A 1556 PRO HB3 . 30986 1 272 . 1 . 1 29 29 PRO HG2 H 1 1.873 0.04 . 2 . . . . A 1556 PRO HG2 . 30986 1 273 . 1 . 1 29 29 PRO HG3 H 1 1.873 0.04 . 2 . . . . A 1556 PRO HG3 . 30986 1 274 . 1 . 1 29 29 PRO HD2 H 1 3.771 0.04 . 2 . . . . A 1556 PRO HD2 . 30986 1 275 . 1 . 1 29 29 PRO HD3 H 1 3.769 0.04 . 2 . . . . A 1556 PRO HD3 . 30986 1 276 . 1 . 1 29 29 PRO C C 13 176.728 0.4 . 1 . . . . A 1556 PRO C . 30986 1 277 . 1 . 1 29 29 PRO CA C 13 62.841 0.4 . 1 . . . . A 1556 PRO CA . 30986 1 278 . 1 . 1 29 29 PRO CB C 13 32.014 0.4 . 1 . . . . A 1556 PRO CB . 30986 1 279 . 1 . 1 29 29 PRO CG C 13 27.366 0.4 . 1 . . . . A 1556 PRO CG . 30986 1 280 . 1 . 1 29 29 PRO CD C 13 50.443 0.4 . 1 . . . . A 1556 PRO CD . 30986 1 281 . 1 . 1 30 30 LYS H H 1 8.487 0.04 . 1 . . . . A 1557 LYS H . 30986 1 282 . 1 . 1 30 30 LYS HA H 1 4.224 0.04 . 1 . . . . A 1557 LYS HA . 30986 1 283 . 1 . 1 30 30 LYS HB2 H 1 1.722 0.04 . 2 . . . . A 1557 LYS HB2 . 30986 1 284 . 1 . 1 30 30 LYS HB3 H 1 1.806 0.04 . 2 . . . . A 1557 LYS HB3 . 30986 1 285 . 1 . 1 30 30 LYS HG2 H 1 1.363 0.04 . 2 . . . . A 1557 LYS HG2 . 30986 1 286 . 1 . 1 30 30 LYS HG3 H 1 1.428 0.04 . 2 . . . . A 1557 LYS HG3 . 30986 1 287 . 1 . 1 30 30 LYS HD2 H 1 1.647 0.04 . 2 . . . . A 1557 LYS HD2 . 30986 1 288 . 1 . 1 30 30 LYS HD3 H 1 1.647 0.04 . 2 . . . . A 1557 LYS HD3 . 30986 1 289 . 1 . 1 30 30 LYS HE2 H 1 2.95 0.04 . 2 . . . . A 1557 LYS HE2 . 30986 1 290 . 1 . 1 30 30 LYS HE3 H 1 2.95 0.04 . 2 . . . . A 1557 LYS HE3 . 30986 1 291 . 1 . 1 30 30 LYS C C 13 176.559 0.4 . 1 . . . . A 1557 LYS C . 30986 1 292 . 1 . 1 30 30 LYS CA C 13 56.434 0.4 . 1 . . . . A 1557 LYS CA . 30986 1 293 . 1 . 1 30 30 LYS CB C 13 33.048 0.4 . 1 . . . . A 1557 LYS CB . 30986 1 294 . 1 . 1 30 30 LYS CG C 13 24.819 0.4 . 1 . . . . A 1557 LYS CG . 30986 1 295 . 1 . 1 30 30 LYS CD C 13 29.041 0.4 . 1 . . . . A 1557 LYS CD . 30986 1 296 . 1 . 1 30 30 LYS CE C 13 41.891 0.4 . 1 . . . . A 1557 LYS CE . 30986 1 297 . 1 . 1 30 30 LYS N N 15 122.172 0.4 . 1 . . . . A 1557 LYS N . 30986 1 298 . 1 . 1 31 31 VAL H H 1 8.216 0.04 . 1 . . . . A 1558 VAL H . 30986 1 299 . 1 . 1 31 31 VAL HA H 1 4.387 0.04 . 1 . . . . A 1558 VAL HA . 30986 1 300 . 1 . 1 31 31 VAL HB H 1 2.03 0.04 . 1 . . . . A 1558 VAL HB . 30986 1 301 . 1 . 1 31 31 VAL HG11 H 1 0.95 0.04 . 2 . . . . A 1558 VAL HG11 . 30986 1 302 . 1 . 1 31 31 VAL HG12 H 1 0.95 0.04 . 2 . . . . A 1558 VAL HG12 . 30986 1 303 . 1 . 1 31 31 VAL HG13 H 1 0.95 0.04 . 2 . . . . A 1558 VAL HG13 . 30986 1 304 . 1 . 1 31 31 VAL HG21 H 1 0.903 0.04 . 2 . . . . A 1558 VAL HG21 . 30986 1 305 . 1 . 1 31 31 VAL HG22 H 1 0.903 0.04 . 2 . . . . A 1558 VAL HG22 . 30986 1 306 . 1 . 1 31 31 VAL HG23 H 1 0.903 0.04 . 2 . . . . A 1558 VAL HG23 . 30986 1 307 . 1 . 1 31 31 VAL CA C 13 59.984 0.4 . 1 . . . . A 1558 VAL CA . 30986 1 308 . 1 . 1 31 31 VAL CB C 13 32.793 0.4 . 1 . . . . A 1558 VAL CB . 30986 1 309 . 1 . 1 31 31 VAL CG1 C 13 21.018 0.4 . 2 . . . . A 1558 VAL CG1 . 30986 1 310 . 1 . 1 31 31 VAL CG2 C 13 20.346 0.4 . 2 . . . . A 1558 VAL CG2 . 30986 1 311 . 1 . 1 31 31 VAL N N 15 123.261 0.4 . 1 . . . . A 1558 VAL N . 30986 1 312 . 1 . 1 32 32 PRO HA H 1 4.424 0.04 . 1 . . . . A 1559 PRO HA . 30986 1 313 . 1 . 1 32 32 PRO HB2 H 1 2.28 0.04 . 2 . . . . A 1559 PRO HB2 . 30986 1 314 . 1 . 1 32 32 PRO HB3 H 1 1.994 0.04 . 2 . . . . A 1559 PRO HB3 . 30986 1 315 . 1 . 1 32 32 PRO HG2 H 1 1.884 0.04 . 2 . . . . A 1559 PRO HG2 . 30986 1 316 . 1 . 1 32 32 PRO HG3 H 1 1.884 0.04 . 2 . . . . A 1559 PRO HG3 . 30986 1 317 . 1 . 1 32 32 PRO HD2 H 1 3.669 0.04 . 2 . . . . A 1559 PRO HD2 . 30986 1 318 . 1 . 1 32 32 PRO HD3 H 1 3.809 0.04 . 2 . . . . A 1559 PRO HD3 . 30986 1 319 . 1 . 1 32 32 PRO C C 13 176.251 0.4 . 1 . . . . A 1559 PRO C . 30986 1 320 . 1 . 1 32 32 PRO CA C 13 63.223 0.4 . 1 . . . . A 1559 PRO CA . 30986 1 321 . 1 . 1 32 32 PRO CB C 13 31.902 0.4 . 1 . . . . A 1559 PRO CB . 30986 1 322 . 1 . 1 32 32 PRO CG C 13 27.349 0.4 . 1 . . . . A 1559 PRO CG . 30986 1 323 . 1 . 1 32 32 PRO CD C 13 50.62 0.4 . 1 . . . . A 1559 PRO CD . 30986 1 324 . 1 . 1 33 33 ILE H H 1 8.325 0.04 . 1 . . . . A 1560 ILE H . 30986 1 325 . 1 . 1 33 33 ILE HA H 1 4.187 0.04 . 1 . . . . A 1560 ILE HA . 30986 1 326 . 1 . 1 33 33 ILE HB H 1 1.835 0.04 . 1 . . . . A 1560 ILE HB . 30986 1 327 . 1 . 1 33 33 ILE HG12 H 1 1.535 0.04 . 2 . . . . A 1560 ILE HG12 . 30986 1 328 . 1 . 1 33 33 ILE HG13 H 1 1.273 0.04 . 2 . . . . A 1560 ILE HG13 . 30986 1 329 . 1 . 1 33 33 ILE HG21 H 1 0.994 0.04 . 1 . . . . A 1560 ILE HG21 . 30986 1 330 . 1 . 1 33 33 ILE HG22 H 1 0.994 0.04 . 1 . . . . A 1560 ILE HG22 . 30986 1 331 . 1 . 1 33 33 ILE HG23 H 1 0.994 0.04 . 1 . . . . A 1560 ILE HG23 . 30986 1 332 . 1 . 1 33 33 ILE HD11 H 1 0.887 0.04 . 1 . . . . A 1560 ILE HD11 . 30986 1 333 . 1 . 1 33 33 ILE HD12 H 1 0.887 0.04 . 1 . . . . A 1560 ILE HD12 . 30986 1 334 . 1 . 1 33 33 ILE HD13 H 1 0.887 0.04 . 1 . . . . A 1560 ILE HD13 . 30986 1 335 . 1 . 1 33 33 ILE C C 13 175.709 0.4 . 1 . . . . A 1560 ILE C . 30986 1 336 . 1 . 1 33 33 ILE CA C 13 60.616 0.4 . 1 . . . . A 1560 ILE CA . 30986 1 337 . 1 . 1 33 33 ILE CB C 13 39.158 0.4 . 1 . . . . A 1560 ILE CB . 30986 1 338 . 1 . 1 33 33 ILE CG1 C 13 27.366 0.4 . 1 . . . . A 1560 ILE CG1 . 30986 1 339 . 1 . 1 33 33 ILE CG2 C 13 17.749 0.4 . 1 . . . . A 1560 ILE CG2 . 30986 1 340 . 1 . 1 33 33 ILE CD1 C 13 13.16 0.4 . 1 . . . . A 1560 ILE CD1 . 30986 1 341 . 1 . 1 33 33 ILE N N 15 122.255 0.4 . 1 . . . . A 1560 ILE N . 30986 1 342 . 1 . 1 34 34 TPO H H 1 9.836 0.04 . 1 . . . . A 1561 TPO H . 30986 1 343 . 1 . 1 34 34 TPO C C 13 176.407 0.4 . 1 . . . . A 1561 TPO C . 30986 1 344 . 1 . 1 34 34 TPO N N 15 128.516 0.4 . 1 . . . . A 1561 TPO N . 30986 1 345 . 1 . 1 34 34 TPO CA C 13 61.634 0.4 . 1 . . . . A 1561 TPO CA . 30986 1 346 . 1 . 1 34 34 TPO CB C 13 73.228 0.4 . 1 . . . . A 1561 TPO CB . 30986 1 347 . 1 . 1 34 34 TPO CG2 C 13 20.307 0.4 . 1 . . . . A 1561 TPO CG2 . 30986 1 348 . 1 . 1 34 34 TPO HA H 1 4.323 0.04 . 1 . . . . A 1561 TPO HA . 30986 1 349 . 1 . 1 34 34 TPO HB H 1 4.289 0.04 . 1 . . . . A 1561 TPO HB . 30986 1 350 . 1 . 1 34 34 TPO HG21 H 1 1.44 0.04 . 1 . . . . A 1561 TPO HG21 . 30986 1 351 . 1 . 1 35 35 PRO HA H 1 5.067 0.04 . 1 . . . . A 1562 PRO HA . 30986 1 352 . 1 . 1 35 35 PRO HB2 H 1 1.905 0.04 . 2 . . . . A 1562 PRO HB2 . 30986 1 353 . 1 . 1 35 35 PRO HB3 H 1 1.929 0.04 . 2 . . . . A 1562 PRO HB3 . 30986 1 354 . 1 . 1 35 35 PRO HG2 H 1 1.801 0.04 . 2 . . . . A 1562 PRO HG2 . 30986 1 355 . 1 . 1 35 35 PRO HG3 H 1 1.801 0.04 . 2 . . . . A 1562 PRO HG3 . 30986 1 356 . 1 . 1 35 35 PRO HD2 H 1 3.577 0.04 . 2 . . . . A 1562 PRO HD2 . 30986 1 357 . 1 . 1 35 35 PRO HD3 H 1 3.45 0.04 . 2 . . . . A 1562 PRO HD3 . 30986 1 358 . 1 . 1 35 35 PRO C C 13 176.846 0.4 . 1 . . . . A 1562 PRO C . 30986 1 359 . 1 . 1 35 35 PRO CA C 13 62.878 0.4 . 1 . . . . A 1562 PRO CA . 30986 1 360 . 1 . 1 35 35 PRO CB C 13 34.434 0.4 . 1 . . . . A 1562 PRO CB . 30986 1 361 . 1 . 1 35 35 PRO CG C 13 24.519 0.4 . 1 . . . . A 1562 PRO CG . 30986 1 362 . 1 . 1 35 35 PRO CD C 13 50.086 0.4 . 1 . . . . A 1562 PRO CD . 30986 1 363 . 1 . 1 36 36 MET H H 1 9.155 0.04 . 1 . . . . A 1563 MET H . 30986 1 364 . 1 . 1 36 36 MET HA H 1 4.204 0.04 . 1 . . . . A 1563 MET HA . 30986 1 365 . 1 . 1 36 36 MET HB2 H 1 1.799 0.04 . 2 . . . . A 1563 MET HB2 . 30986 1 366 . 1 . 1 36 36 MET HB3 H 1 1.799 0.04 . 2 . . . . A 1563 MET HB3 . 30986 1 367 . 1 . 1 36 36 MET HE1 H 1 2.157 0.04 . 1 . . . . A 1563 MET HE1 . 30986 1 368 . 1 . 1 36 36 MET HE2 H 1 2.157 0.04 . 1 . . . . A 1563 MET HE2 . 30986 1 369 . 1 . 1 36 36 MET HE3 H 1 2.157 0.04 . 1 . . . . A 1563 MET HE3 . 30986 1 370 . 1 . 1 36 36 MET CA C 13 57.148 0.4 . 1 . . . . A 1563 MET CA . 30986 1 371 . 1 . 1 36 36 MET CB C 13 32.397 0.4 . 1 . . . . A 1563 MET CB . 30986 1 372 . 1 . 1 36 36 MET CE C 13 17.121 0.4 . 1 . . . . A 1563 MET CE . 30986 1 373 . 1 . 1 36 36 MET N N 15 123.945 0.4 . 1 . . . . A 1563 MET N . 30986 1 374 . 1 . 1 37 37 PRO HA H 1 4.405 0.04 . 1 . . . . A 1564 PRO HA . 30986 1 375 . 1 . 1 37 37 PRO HB2 H 1 2.315 0.04 . 2 . . . . A 1564 PRO HB2 . 30986 1 376 . 1 . 1 37 37 PRO HB3 H 1 2.028 0.04 . 2 . . . . A 1564 PRO HB3 . 30986 1 377 . 1 . 1 37 37 PRO HG2 H 1 1.987 0.04 . 2 . . . . A 1564 PRO HG2 . 30986 1 378 . 1 . 1 37 37 PRO HG3 H 1 1.987 0.04 . 2 . . . . A 1564 PRO HG3 . 30986 1 379 . 1 . 1 37 37 PRO HD2 H 1 3.817 0.04 . 2 . . . . A 1564 PRO HD2 . 30986 1 380 . 1 . 1 37 37 PRO HD3 H 1 3.584 0.04 . 2 . . . . A 1564 PRO HD3 . 30986 1 381 . 1 . 1 37 37 PRO C C 13 175.488 0.4 . 1 . . . . A 1564 PRO C . 30986 1 382 . 1 . 1 37 37 PRO CA C 13 63.013 0.4 . 1 . . . . A 1564 PRO CA . 30986 1 383 . 1 . 1 37 37 PRO CB C 13 31.902 0.4 . 1 . . . . A 1564 PRO CB . 30986 1 384 . 1 . 1 37 37 PRO CG C 13 27.435 0.4 . 1 . . . . A 1564 PRO CG . 30986 1 385 . 1 . 1 37 37 PRO CD C 13 50.571 0.4 . 1 . . . . A 1564 PRO CD . 30986 1 386 . 1 . 1 38 38 GLN H H 1 8.368 0.04 . 1 . . . . A 1565 GLN H . 30986 1 387 . 1 . 1 38 38 GLN HA H 1 4.299 0.04 . 1 . . . . A 1565 GLN HA . 30986 1 388 . 1 . 1 38 38 GLN HB2 H 1 2.184 0.04 . 2 . . . . A 1565 GLN HB2 . 30986 1 389 . 1 . 1 38 38 GLN HB3 H 1 2.184 0.04 . 2 . . . . A 1565 GLN HB3 . 30986 1 390 . 1 . 1 38 38 GLN HG2 H 1 2.172 0.04 . 2 . . . . A 1565 GLN HG2 . 30986 1 391 . 1 . 1 38 38 GLN HG3 H 1 2.253 0.04 . 2 . . . . A 1565 GLN HG3 . 30986 1 392 . 1 . 1 38 38 GLN HE21 H 1 7.467 0.04 . 2 . . . . A 1565 GLN HE21 . 30986 1 393 . 1 . 1 38 38 GLN HE22 H 1 6.817 0.04 . 2 . . . . A 1565 GLN HE22 . 30986 1 394 . 1 . 1 38 38 GLN C C 13 176.714 0.4 . 1 . . . . A 1565 GLN C . 30986 1 395 . 1 . 1 38 38 GLN CA C 13 53.882 0.4 . 1 . . . . A 1565 GLN CA . 30986 1 396 . 1 . 1 38 38 GLN CB C 13 29.005 0.4 . 1 . . . . A 1565 GLN CB . 30986 1 397 . 1 . 1 38 38 GLN CG C 13 33.753 0.4 . 1 . . . . A 1565 GLN CG . 30986 1 398 . 1 . 1 38 38 GLN N N 15 121.039 0.4 . 1 . . . . A 1565 GLN N . 30986 1 399 . 1 . 1 38 38 GLN NE2 N 15 112.68 0.4 . 1 . . . . A 1565 GLN NE2 . 30986 1 400 . 1 . 1 39 39 TYR H H 1 7.458 0.04 . 1 . . . . A 1566 TYR H . 30986 1 401 . 1 . 1 39 39 TYR HA H 1 4.399 0.04 . 1 . . . . A 1566 TYR HA . 30986 1 402 . 1 . 1 39 39 TYR HB2 H 1 2.564 0.04 . 2 . . . . A 1566 TYR HB2 . 30986 1 403 . 1 . 1 39 39 TYR HB3 H 1 2.551 0.04 . 2 . . . . A 1566 TYR HB3 . 30986 1 404 . 1 . 1 39 39 TYR HD1 H 1 7.134 0.04 . 3 . . . . A 1566 TYR HD1 . 30986 1 405 . 1 . 1 39 39 TYR HD2 H 1 7.134 0.04 . 3 . . . . A 1566 TYR HD2 . 30986 1 406 . 1 . 1 39 39 TYR HE1 H 1 6.585 0.04 . 3 . . . . A 1566 TYR HE1 . 30986 1 407 . 1 . 1 39 39 TYR HE2 H 1 6.585 0.04 . 3 . . . . A 1566 TYR HE2 . 30986 1 408 . 1 . 1 39 39 TYR C C 13 177.746 0.4 . 1 . . . . A 1566 TYR C . 30986 1 409 . 1 . 1 39 39 TYR CA C 13 60.817 0.4 . 1 . . . . A 1566 TYR CA . 30986 1 410 . 1 . 1 39 39 TYR CB C 13 39.208 0.4 . 1 . . . . A 1566 TYR CB . 30986 1 411 . 1 . 1 39 39 TYR CD1 C 13 133.073 0.4 . 3 . . . . A 1566 TYR CD1 . 30986 1 412 . 1 . 1 39 39 TYR CD2 C 13 133.073 0.4 . 3 . . . . A 1566 TYR CD2 . 30986 1 413 . 1 . 1 39 39 TYR CE1 C 13 118.239 0.4 . 3 . . . . A 1566 TYR CE1 . 30986 1 414 . 1 . 1 39 39 TYR CE2 C 13 118.239 0.4 . 3 . . . . A 1566 TYR CE2 . 30986 1 415 . 1 . 1 39 39 TYR N N 15 122.953 0.4 . 1 . . . . A 1566 TYR N . 30986 1 416 . 1 . 1 40 40 SER H H 1 8.852 0.04 . 1 . . . . A 1567 SER H . 30986 1 417 . 1 . 1 40 40 SER HA H 1 4.045 0.04 . 1 . . . . A 1567 SER HA . 30986 1 418 . 1 . 1 40 40 SER HB2 H 1 4.058 0.04 . 2 . . . . A 1567 SER HB2 . 30986 1 419 . 1 . 1 40 40 SER HB3 H 1 3.865 0.04 . 2 . . . . A 1567 SER HB3 . 30986 1 420 . 1 . 1 40 40 SER C C 13 175.281 0.4 . 1 . . . . A 1567 SER C . 30986 1 421 . 1 . 1 40 40 SER CA C 13 61.536 0.4 . 1 . . . . A 1567 SER CA . 30986 1 422 . 1 . 1 40 40 SER CB C 13 62.269 0.4 . 1 . . . . A 1567 SER CB . 30986 1 423 . 1 . 1 40 40 SER N N 15 109.744 0.4 . 1 . . . . A 1567 SER N . 30986 1 424 . 1 . 1 41 41 ILE H H 1 7.14 0.04 . 1 . . . . A 1568 ILE H . 30986 1 425 . 1 . 1 41 41 ILE HA H 1 4.609 0.04 . 1 . . . . A 1568 ILE HA . 30986 1 426 . 1 . 1 41 41 ILE HB H 1 2.131 0.04 . 1 . . . . A 1568 ILE HB . 30986 1 427 . 1 . 1 41 41 ILE HG12 H 1 1.203 0.04 . 2 . . . . A 1568 ILE HG12 . 30986 1 428 . 1 . 1 41 41 ILE HG13 H 1 1.203 0.04 . 2 . . . . A 1568 ILE HG13 . 30986 1 429 . 1 . 1 41 41 ILE HG21 H 1 0.817 0.04 . 1 . . . . A 1568 ILE HG21 . 30986 1 430 . 1 . 1 41 41 ILE HG22 H 1 0.817 0.04 . 1 . . . . A 1568 ILE HG22 . 30986 1 431 . 1 . 1 41 41 ILE HG23 H 1 0.817 0.04 . 1 . . . . A 1568 ILE HG23 . 30986 1 432 . 1 . 1 41 41 ILE HD11 H 1 0.791 0.04 . 1 . . . . A 1568 ILE HD11 . 30986 1 433 . 1 . 1 41 41 ILE HD12 H 1 0.791 0.04 . 1 . . . . A 1568 ILE HD12 . 30986 1 434 . 1 . 1 41 41 ILE HD13 H 1 0.791 0.04 . 1 . . . . A 1568 ILE HD13 . 30986 1 435 . 1 . 1 41 41 ILE C C 13 176.714 0.4 . 1 . . . . A 1568 ILE C . 30986 1 436 . 1 . 1 41 41 ILE CA C 13 60.67 0.4 . 1 . . . . A 1568 ILE CA . 30986 1 437 . 1 . 1 41 41 ILE CB C 13 38.223 0.4 . 1 . . . . A 1568 ILE CB . 30986 1 438 . 1 . 1 41 41 ILE CG1 C 13 26.564 0.4 . 1 . . . . A 1568 ILE CG1 . 30986 1 439 . 1 . 1 41 41 ILE CG2 C 13 17.776 0.4 . 1 . . . . A 1568 ILE CG2 . 30986 1 440 . 1 . 1 41 41 ILE CD1 C 13 13.817 0.4 . 1 . . . . A 1568 ILE CD1 . 30986 1 441 . 1 . 1 41 41 ILE N N 15 112.614 0.4 . 1 . . . . A 1568 ILE N . 30986 1 442 . 1 . 1 42 42 MET H H 1 7.463 0.04 . 1 . . . . A 1569 MET H . 30986 1 443 . 1 . 1 42 42 MET HA H 1 4.339 0.04 . 1 . . . . A 1569 MET HA . 30986 1 444 . 1 . 1 42 42 MET HB2 H 1 1.959 0.04 . 2 . . . . A 1569 MET HB2 . 30986 1 445 . 1 . 1 42 42 MET HB3 H 1 1.959 0.04 . 2 . . . . A 1569 MET HB3 . 30986 1 446 . 1 . 1 42 42 MET HE1 H 1 1.835 0.04 . 1 . . . . A 1569 MET HE1 . 30986 1 447 . 1 . 1 42 42 MET HE2 H 1 1.835 0.04 . 1 . . . . A 1569 MET HE2 . 30986 1 448 . 1 . 1 42 42 MET HE3 H 1 1.835 0.04 . 1 . . . . A 1569 MET HE3 . 30986 1 449 . 1 . 1 42 42 MET C C 13 175.702 0.4 . 1 . . . . A 1569 MET C . 30986 1 450 . 1 . 1 42 42 MET CA C 13 57.679 0.4 . 1 . . . . A 1569 MET CA . 30986 1 451 . 1 . 1 42 42 MET CB C 13 31.549 0.4 . 1 . . . . A 1569 MET CB . 30986 1 452 . 1 . 1 42 42 MET CE C 13 18.014 0.4 . 1 . . . . A 1569 MET CE . 30986 1 453 . 1 . 1 42 42 MET N N 15 123.19 0.4 . 1 . . . . A 1569 MET N . 30986 1 454 . 1 . 1 43 43 GLU H H 1 8.73 0.04 . 1 . . . . A 1570 GLU H . 30986 1 455 . 1 . 1 43 43 GLU HA H 1 4.293 0.04 . 1 . . . . A 1570 GLU HA . 30986 1 456 . 1 . 1 43 43 GLU HB2 H 1 2.057 0.04 . 2 . . . . A 1570 GLU HB2 . 30986 1 457 . 1 . 1 43 43 GLU HB3 H 1 1.961 0.04 . 2 . . . . A 1570 GLU HB3 . 30986 1 458 . 1 . 1 43 43 GLU HG2 H 1 2.211 0.04 . 2 . . . . A 1570 GLU HG2 . 30986 1 459 . 1 . 1 43 43 GLU HG3 H 1 2.249 0.04 . 2 . . . . A 1570 GLU HG3 . 30986 1 460 . 1 . 1 43 43 GLU C C 13 177.451 0.4 . 1 . . . . A 1570 GLU C . 30986 1 461 . 1 . 1 43 43 GLU CA C 13 56.327 0.4 . 1 . . . . A 1570 GLU CA . 30986 1 462 . 1 . 1 43 43 GLU CB C 13 29.508 0.4 . 1 . . . . A 1570 GLU CB . 30986 1 463 . 1 . 1 43 43 GLU CG C 13 36.237 0.4 . 1 . . . . A 1570 GLU CG . 30986 1 464 . 1 . 1 43 43 GLU N N 15 120.206 0.4 . 1 . . . . A 1570 GLU N . 30986 1 465 . 1 . 1 44 44 TPO H H 1 10.444 0.04 . 1 . . . . A 1571 TPO H . 30986 1 466 . 1 . 1 44 44 TPO N N 15 121.02 0.4 . 1 . . . . A 1571 TPO N . 30986 1 467 . 1 . 1 44 44 TPO CA C 13 69.204 0.4 . 1 . . . . A 1571 TPO CA . 30986 1 468 . 1 . 1 44 44 TPO CG2 C 13 22.716 0.4 . 1 . . . . A 1571 TPO CG2 . 30986 1 469 . 1 . 1 44 44 TPO HA H 1 3.904 0.04 . 1 . . . . A 1571 TPO HA . 30986 1 470 . 1 . 1 44 44 TPO HG21 H 1 1.254 0.04 . 1 . . . . A 1571 TPO HG21 . 30986 1 471 . 1 . 1 45 45 PRO HA H 1 4.336 0.04 . 1 . . . . A 1572 PRO HA . 30986 1 472 . 1 . 1 45 45 PRO HB2 H 1 2.024 0.04 . 2 . . . . A 1572 PRO HB2 . 30986 1 473 . 1 . 1 45 45 PRO HB3 H 1 2.294 0.04 . 2 . . . . A 1572 PRO HB3 . 30986 1 474 . 1 . 1 45 45 PRO HG2 H 1 1.931 0.04 . 2 . . . . A 1572 PRO HG2 . 30986 1 475 . 1 . 1 45 45 PRO HG3 H 1 1.931 0.04 . 2 . . . . A 1572 PRO HG3 . 30986 1 476 . 1 . 1 45 45 PRO HD2 H 1 3.622 0.04 . 2 . . . . A 1572 PRO HD2 . 30986 1 477 . 1 . 1 45 45 PRO HD3 H 1 3.843 0.04 . 2 . . . . A 1572 PRO HD3 . 30986 1 478 . 1 . 1 45 45 PRO C C 13 179.45 0.4 . 1 . . . . A 1572 PRO C . 30986 1 479 . 1 . 1 45 45 PRO CA C 13 63.73 0.4 . 1 . . . . A 1572 PRO CA . 30986 1 480 . 1 . 1 45 45 PRO CB C 13 32.228 0.4 . 1 . . . . A 1572 PRO CB . 30986 1 481 . 1 . 1 45 45 PRO CG C 13 27.456 0.4 . 1 . . . . A 1572 PRO CG . 30986 1 482 . 1 . 1 45 45 PRO CD C 13 51.191 0.4 . 1 . . . . A 1572 PRO CD . 30986 1 483 . 1 . 1 46 46 VAL H H 1 7.019 0.04 . 1 . . . . A 1573 VAL H . 30986 1 484 . 1 . 1 46 46 VAL HA H 1 3.678 0.04 . 1 . . . . A 1573 VAL HA . 30986 1 485 . 1 . 1 46 46 VAL HB H 1 1.906 0.04 . 1 . . . . A 1573 VAL HB . 30986 1 486 . 1 . 1 46 46 VAL HG11 H 1 1.067 0.04 . 2 . . . . A 1573 VAL HG11 . 30986 1 487 . 1 . 1 46 46 VAL HG12 H 1 1.067 0.04 . 2 . . . . A 1573 VAL HG12 . 30986 1 488 . 1 . 1 46 46 VAL HG13 H 1 1.067 0.04 . 2 . . . . A 1573 VAL HG13 . 30986 1 489 . 1 . 1 46 46 VAL HG21 H 1 1.129 0.04 . 2 . . . . A 1573 VAL HG21 . 30986 1 490 . 1 . 1 46 46 VAL HG22 H 1 1.129 0.04 . 2 . . . . A 1573 VAL HG22 . 30986 1 491 . 1 . 1 46 46 VAL HG23 H 1 1.129 0.04 . 2 . . . . A 1573 VAL HG23 . 30986 1 492 . 1 . 1 46 46 VAL C C 13 178.421 0.4 . 1 . . . . A 1573 VAL C . 30986 1 493 . 1 . 1 46 46 VAL CA C 13 65.912 0.4 . 1 . . . . A 1573 VAL CA . 30986 1 494 . 1 . 1 46 46 VAL CB C 13 31.969 0.4 . 1 . . . . A 1573 VAL CB . 30986 1 495 . 1 . 1 46 46 VAL CG1 C 13 22.735 0.4 . 2 . . . . A 1573 VAL CG1 . 30986 1 496 . 1 . 1 46 46 VAL CG2 C 13 21.628 0.4 . 2 . . . . A 1573 VAL CG2 . 30986 1 497 . 1 . 1 46 46 VAL N N 15 119.111 0.4 . 1 . . . . A 1573 VAL N . 30986 1 498 . 1 . 1 47 47 LEU H H 1 7.744 0.04 . 1 . . . . A 1574 LEU H . 30986 1 499 . 1 . 1 47 47 LEU HA H 1 3.92 0.04 . 1 . . . . A 1574 LEU HA . 30986 1 500 . 1 . 1 47 47 LEU HB2 H 1 1.75 0.04 . 2 . . . . A 1574 LEU HB2 . 30986 1 501 . 1 . 1 47 47 LEU HB3 H 1 1.75 0.04 . 2 . . . . A 1574 LEU HB3 . 30986 1 502 . 1 . 1 47 47 LEU HG H 1 1.56 0.04 . 1 . . . . A 1574 LEU HG . 30986 1 503 . 1 . 1 47 47 LEU HD11 H 1 0.998 0.04 . 2 . . . . A 1574 LEU HD11 . 30986 1 504 . 1 . 1 47 47 LEU HD12 H 1 0.998 0.04 . 2 . . . . A 1574 LEU HD12 . 30986 1 505 . 1 . 1 47 47 LEU HD13 H 1 0.998 0.04 . 2 . . . . A 1574 LEU HD13 . 30986 1 506 . 1 . 1 47 47 LEU C C 13 178.484 0.4 . 1 . . . . A 1574 LEU C . 30986 1 507 . 1 . 1 47 47 LEU CA C 13 58.104 0.4 . 1 . . . . A 1574 LEU CA . 30986 1 508 . 1 . 1 47 47 LEU CB C 13 42.582 0.4 . 1 . . . . A 1574 LEU CB . 30986 1 509 . 1 . 1 47 47 LEU CG C 13 27.695 0.4 . 1 . . . . A 1574 LEU CG . 30986 1 510 . 1 . 1 47 47 LEU CD1 C 13 24.346 0.4 . 2 . . . . A 1574 LEU CD1 . 30986 1 511 . 1 . 1 47 47 LEU N N 15 121.02 0.4 . 1 . . . . A 1574 LEU N . 30986 1 512 . 1 . 1 48 48 LYS H H 1 8.046 0.04 . 1 . . . . A 1575 LYS H . 30986 1 513 . 1 . 1 48 48 LYS HA H 1 3.785 0.04 . 1 . . . . A 1575 LYS HA . 30986 1 514 . 1 . 1 48 48 LYS HB2 H 1 1.759 0.04 . 2 . . . . A 1575 LYS HB2 . 30986 1 515 . 1 . 1 48 48 LYS HB3 H 1 1.759 0.04 . 2 . . . . A 1575 LYS HB3 . 30986 1 516 . 1 . 1 48 48 LYS C C 13 179.068 0.4 . 1 . . . . A 1575 LYS C . 30986 1 517 . 1 . 1 48 48 LYS CA C 13 60.073 0.4 . 1 . . . . A 1575 LYS CA . 30986 1 518 . 1 . 1 48 48 LYS CB C 13 32.999 0.4 . 1 . . . . A 1575 LYS CB . 30986 1 519 . 1 . 1 48 48 LYS N N 15 116.204 0.4 . 1 . . . . A 1575 LYS N . 30986 1 520 . 1 . 1 49 49 LYS H H 1 7.534 0.04 . 1 . . . . A 1576 LYS H . 30986 1 521 . 1 . 1 49 49 LYS HA H 1 4.1 0.04 . 1 . . . . A 1576 LYS HA . 30986 1 522 . 1 . 1 49 49 LYS C C 13 179.2 0.4 . 1 . . . . A 1576 LYS C . 30986 1 523 . 1 . 1 49 49 LYS CA C 13 59.171 0.4 . 1 . . . . A 1576 LYS CA . 30986 1 524 . 1 . 1 49 49 LYS N N 15 119.885 0.4 . 1 . . . . A 1576 LYS N . 30986 1 525 . 1 . 1 50 50 GLU H H 1 8.127 0.04 . 1 . . . . A 1577 GLU H . 30986 1 526 . 1 . 1 50 50 GLU HA H 1 4.182 0.04 . 1 . . . . A 1577 GLU HA . 30986 1 527 . 1 . 1 50 50 GLU HB2 H 1 2.214 0.04 . 2 . . . . A 1577 GLU HB2 . 30986 1 528 . 1 . 1 50 50 GLU HB3 H 1 2.214 0.04 . 2 . . . . A 1577 GLU HB3 . 30986 1 529 . 1 . 1 50 50 GLU HG2 H 1 2.365 0.04 . 2 . . . . A 1577 GLU HG2 . 30986 1 530 . 1 . 1 50 50 GLU HG3 H 1 2.365 0.04 . 2 . . . . A 1577 GLU HG3 . 30986 1 531 . 1 . 1 50 50 GLU C C 13 178.708 0.4 . 1 . . . . A 1577 GLU C . 30986 1 532 . 1 . 1 50 50 GLU CA C 13 58.929 0.4 . 1 . . . . A 1577 GLU CA . 30986 1 533 . 1 . 1 50 50 GLU CB C 13 29.77 0.4 . 1 . . . . A 1577 GLU CB . 30986 1 534 . 1 . 1 50 50 GLU CG C 13 35.98 0.4 . 1 . . . . A 1577 GLU CG . 30986 1 535 . 1 . 1 50 50 GLU N N 15 120.47 0.4 . 1 . . . . A 1577 GLU N . 30986 1 536 . 1 . 1 51 51 LEU H H 1 8.165 0.04 . 1 . . . . A 1578 LEU H . 30986 1 537 . 1 . 1 51 51 LEU HA H 1 4.159 0.04 . 1 . . . . A 1578 LEU HA . 30986 1 538 . 1 . 1 51 51 LEU HB2 H 1 1.528 0.04 . 2 . . . . A 1578 LEU HB2 . 30986 1 539 . 1 . 1 51 51 LEU HB3 H 1 1.528 0.04 . 2 . . . . A 1578 LEU HB3 . 30986 1 540 . 1 . 1 51 51 LEU HG H 1 1.764 0.04 . 1 . . . . A 1578 LEU HG . 30986 1 541 . 1 . 1 51 51 LEU HD11 H 1 0.718 0.04 . 2 . . . . A 1578 LEU HD11 . 30986 1 542 . 1 . 1 51 51 LEU HD12 H 1 0.718 0.04 . 2 . . . . A 1578 LEU HD12 . 30986 1 543 . 1 . 1 51 51 LEU HD13 H 1 0.718 0.04 . 2 . . . . A 1578 LEU HD13 . 30986 1 544 . 1 . 1 51 51 LEU C C 13 179.579 0.4 . 1 . . . . A 1578 LEU C . 30986 1 545 . 1 . 1 51 51 LEU CA C 13 58.232 0.4 . 1 . . . . A 1578 LEU CA . 30986 1 546 . 1 . 1 51 51 LEU CB C 13 41.819 0.4 . 1 . . . . A 1578 LEU CB . 30986 1 547 . 1 . 1 51 51 LEU CG C 13 26.714 0.4 . 1 . . . . A 1578 LEU CG . 30986 1 548 . 1 . 1 51 51 LEU CD1 C 13 24.584 0.4 . 2 . . . . A 1578 LEU CD1 . 30986 1 549 . 1 . 1 51 51 LEU N N 15 118.431 0.4 . 1 . . . . A 1578 LEU N . 30986 1 550 . 1 . 1 52 52 ASP H H 1 8.257 0.04 . 1 . . . . A 1579 ASP H . 30986 1 551 . 1 . 1 52 52 ASP HA H 1 4.367 0.04 . 1 . . . . A 1579 ASP HA . 30986 1 552 . 1 . 1 52 52 ASP HB2 H 1 2.829 0.04 . 2 . . . . A 1579 ASP HB2 . 30986 1 553 . 1 . 1 52 52 ASP HB3 H 1 2.666 0.04 . 2 . . . . A 1579 ASP HB3 . 30986 1 554 . 1 . 1 52 52 ASP C C 13 179.682 0.4 . 1 . . . . A 1579 ASP C . 30986 1 555 . 1 . 1 52 52 ASP CA C 13 57.333 0.4 . 1 . . . . A 1579 ASP CA . 30986 1 556 . 1 . 1 52 52 ASP CB C 13 41.462 0.4 . 1 . . . . A 1579 ASP CB . 30986 1 557 . 1 . 1 52 52 ASP N N 15 119.874 0.4 . 1 . . . . A 1579 ASP N . 30986 1 558 . 1 . 1 53 53 ARG H H 1 7.534 0.04 . 1 . . . . A 1580 ARG H . 30986 1 559 . 1 . 1 53 53 ARG HA H 1 3.941 0.04 . 1 . . . . A 1580 ARG HA . 30986 1 560 . 1 . 1 53 53 ARG HB2 H 1 1.847 0.04 . 2 . . . . A 1580 ARG HB2 . 30986 1 561 . 1 . 1 53 53 ARG HB3 H 1 1.963 0.04 . 2 . . . . A 1580 ARG HB3 . 30986 1 562 . 1 . 1 53 53 ARG HG2 H 1 1.676 0.04 . 2 . . . . A 1580 ARG HG2 . 30986 1 563 . 1 . 1 53 53 ARG HG3 H 1 1.676 0.04 . 2 . . . . A 1580 ARG HG3 . 30986 1 564 . 1 . 1 53 53 ARG HD2 H 1 3.204 0.04 . 2 . . . . A 1580 ARG HD2 . 30986 1 565 . 1 . 1 53 53 ARG HD3 H 1 3.204 0.04 . 2 . . . . A 1580 ARG HD3 . 30986 1 566 . 1 . 1 53 53 ARG C C 13 177.611 0.4 . 1 . . . . A 1580 ARG C . 30986 1 567 . 1 . 1 53 53 ARG CA C 13 59.086 0.4 . 1 . . . . A 1580 ARG CA . 30986 1 568 . 1 . 1 53 53 ARG CB C 13 29.68 0.4 . 1 . . . . A 1580 ARG CB . 30986 1 569 . 1 . 1 53 53 ARG CG C 13 27.402 0.4 . 1 . . . . A 1580 ARG CG . 30986 1 570 . 1 . 1 53 53 ARG CD C 13 43.028 0.4 . 1 . . . . A 1580 ARG CD . 30986 1 571 . 1 . 1 53 53 ARG N N 15 119.632 0.4 . 1 . . . . A 1580 ARG N . 30986 1 572 . 1 . 1 54 54 PHE H H 1 7.469 0.04 . 1 . . . . A 1581 PHE H . 30986 1 573 . 1 . 1 54 54 PHE HA H 1 4.951 0.04 . 1 . . . . A 1581 PHE HA . 30986 1 574 . 1 . 1 54 54 PHE HB2 H 1 2.527 0.04 . 2 . . . . A 1581 PHE HB2 . 30986 1 575 . 1 . 1 54 54 PHE HB3 H 1 2.73 0.04 . 2 . . . . A 1581 PHE HB3 . 30986 1 576 . 1 . 1 54 54 PHE HD1 H 1 7.314 0.04 . 3 . . . . A 1581 PHE HD1 . 30986 1 577 . 1 . 1 54 54 PHE HD2 H 1 7.314 0.04 . 3 . . . . A 1581 PHE HD2 . 30986 1 578 . 1 . 1 54 54 PHE HE1 H 1 7.273 0.04 . 3 . . . . A 1581 PHE HE1 . 30986 1 579 . 1 . 1 54 54 PHE HE2 H 1 7.273 0.04 . 3 . . . . A 1581 PHE HE2 . 30986 1 580 . 1 . 1 54 54 PHE HZ H 1 7.148 0.04 . 1 . . . . A 1581 PHE HZ . 30986 1 581 . 1 . 1 54 54 PHE C C 13 175.87 0.4 . 1 . . . . A 1581 PHE C . 30986 1 582 . 1 . 1 54 54 PHE CA C 13 57.508 0.4 . 1 . . . . A 1581 PHE CA . 30986 1 583 . 1 . 1 54 54 PHE CB C 13 39.671 0.4 . 1 . . . . A 1581 PHE CB . 30986 1 584 . 1 . 1 54 54 PHE CD1 C 13 131.9 0.4 . 3 . . . . A 1581 PHE CD1 . 30986 1 585 . 1 . 1 54 54 PHE CD2 C 13 131.9 0.4 . 3 . . . . A 1581 PHE CD2 . 30986 1 586 . 1 . 1 54 54 PHE CE1 C 13 131.956 0.4 . 3 . . . . A 1581 PHE CE1 . 30986 1 587 . 1 . 1 54 54 PHE CE2 C 13 131.956 0.4 . 3 . . . . A 1581 PHE CE2 . 30986 1 588 . 1 . 1 54 54 PHE CZ C 13 131.692 0.4 . 1 . . . . A 1581 PHE CZ . 30986 1 589 . 1 . 1 54 54 PHE N N 15 115.973 0.4 . 1 . . . . A 1581 PHE N . 30986 1 590 . 1 . 1 55 55 GLY H H 1 8.023 0.04 . 1 . . . . A 1582 GLY H . 30986 1 591 . 1 . 1 55 55 GLY HA2 H 1 3.88 0.04 . 2 . . . . A 1582 GLY HA2 . 30986 1 592 . 1 . 1 55 55 GLY HA3 H 1 3.988 0.04 . 2 . . . . A 1582 GLY HA3 . 30986 1 593 . 1 . 1 55 55 GLY C C 13 174.043 0.4 . 1 . . . . A 1582 GLY C . 30986 1 594 . 1 . 1 55 55 GLY CA C 13 46.203 0.4 . 1 . . . . A 1582 GLY CA . 30986 1 595 . 1 . 1 55 55 GLY N N 15 108.865 0.4 . 1 . . . . A 1582 GLY N . 30986 1 596 . 1 . 1 56 56 VAL H H 1 7.431 0.04 . 1 . . . . A 1583 VAL H . 30986 1 597 . 1 . 1 56 56 VAL HA H 1 4.057 0.04 . 1 . . . . A 1583 VAL HA . 30986 1 598 . 1 . 1 56 56 VAL HB H 1 1.807 0.04 . 1 . . . . A 1583 VAL HB . 30986 1 599 . 1 . 1 56 56 VAL HG11 H 1 0.836 0.04 . 2 . . . . A 1583 VAL HG11 . 30986 1 600 . 1 . 1 56 56 VAL HG12 H 1 0.836 0.04 . 2 . . . . A 1583 VAL HG12 . 30986 1 601 . 1 . 1 56 56 VAL HG13 H 1 0.836 0.04 . 2 . . . . A 1583 VAL HG13 . 30986 1 602 . 1 . 1 56 56 VAL HG21 H 1 1.09 0.04 . 2 . . . . A 1583 VAL HG21 . 30986 1 603 . 1 . 1 56 56 VAL HG22 H 1 1.09 0.04 . 2 . . . . A 1583 VAL HG22 . 30986 1 604 . 1 . 1 56 56 VAL HG23 H 1 1.09 0.04 . 2 . . . . A 1583 VAL HG23 . 30986 1 605 . 1 . 1 56 56 VAL C C 13 175.409 0.4 . 1 . . . . A 1583 VAL C . 30986 1 606 . 1 . 1 56 56 VAL CA C 13 61.656 0.4 . 1 . . . . A 1583 VAL CA . 30986 1 607 . 1 . 1 56 56 VAL CB C 13 32.619 0.4 . 1 . . . . A 1583 VAL CB . 30986 1 608 . 1 . 1 56 56 VAL CG1 C 13 21.701 0.4 . 2 . . . . A 1583 VAL CG1 . 30986 1 609 . 1 . 1 56 56 VAL CG2 C 13 21.628 0.4 . 2 . . . . A 1583 VAL CG2 . 30986 1 610 . 1 . 1 56 56 VAL N N 15 121.365 0.4 . 1 . . . . A 1583 VAL N . 30986 1 611 . 1 . 1 57 57 ARG H H 1 8.372 0.04 . 1 . . . . A 1584 ARG H . 30986 1 612 . 1 . 1 57 57 ARG HA H 1 4.25 0.04 . 1 . . . . A 1584 ARG HA . 30986 1 613 . 1 . 1 57 57 ARG HB2 H 1 1.921 0.04 . 2 . . . . A 1584 ARG HB2 . 30986 1 614 . 1 . 1 57 57 ARG HB3 H 1 1.809 0.04 . 2 . . . . A 1584 ARG HB3 . 30986 1 615 . 1 . 1 57 57 ARG HG2 H 1 1.641 0.04 . 2 . . . . A 1584 ARG HG2 . 30986 1 616 . 1 . 1 57 57 ARG HG3 H 1 1.641 0.04 . 2 . . . . A 1584 ARG HG3 . 30986 1 617 . 1 . 1 57 57 ARG HD2 H 1 3.169 0.04 . 2 . . . . A 1584 ARG HD2 . 30986 1 618 . 1 . 1 57 57 ARG HD3 H 1 3.169 0.04 . 2 . . . . A 1584 ARG HD3 . 30986 1 619 . 1 . 1 57 57 ARG CA C 13 55.348 0.4 . 1 . . . . A 1584 ARG CA . 30986 1 620 . 1 . 1 57 57 ARG CB C 13 29.962 0.4 . 1 . . . . A 1584 ARG CB . 30986 1 621 . 1 . 1 57 57 ARG CG C 13 27.022 0.4 . 1 . . . . A 1584 ARG CG . 30986 1 622 . 1 . 1 57 57 ARG CD C 13 42.201 0.4 . 1 . . . . A 1584 ARG CD . 30986 1 623 . 1 . 1 57 57 ARG N N 15 128.063 0.4 . 1 . . . . A 1584 ARG N . 30986 1 624 . 1 . 1 58 58 PRO HA H 1 4.336 0.04 . 1 . . . . A 1585 PRO HA . 30986 1 625 . 1 . 1 58 58 PRO HB2 H 1 1.959 0.04 . 2 . . . . A 1585 PRO HB2 . 30986 1 626 . 1 . 1 58 58 PRO HB3 H 1 1.959 0.04 . 2 . . . . A 1585 PRO HB3 . 30986 1 627 . 1 . 1 58 58 PRO HG2 H 1 2.036 0.04 . 2 . . . . A 1585 PRO HG2 . 30986 1 628 . 1 . 1 58 58 PRO HG3 H 1 2.036 0.04 . 2 . . . . A 1585 PRO HG3 . 30986 1 629 . 1 . 1 58 58 PRO HD2 H 1 3.7 0.04 . 2 . . . . A 1585 PRO HD2 . 30986 1 630 . 1 . 1 58 58 PRO HD3 H 1 3.7 0.04 . 2 . . . . A 1585 PRO HD3 . 30986 1 631 . 1 . 1 58 58 PRO C C 13 175.525 0.4 . 1 . . . . A 1585 PRO C . 30986 1 632 . 1 . 1 58 58 PRO CA C 13 63.858 0.4 . 1 . . . . A 1585 PRO CA . 30986 1 633 . 1 . 1 58 58 PRO CB C 13 31.921 0.4 . 1 . . . . A 1585 PRO CB . 30986 1 634 . 1 . 1 58 58 PRO CG C 13 27.435 0.4 . 1 . . . . A 1585 PRO CG . 30986 1 635 . 1 . 1 58 58 PRO CD C 13 51.1 0.4 . 1 . . . . A 1585 PRO CD . 30986 1 636 . 1 . 1 59 59 LEU H H 1 7.349 0.04 . 1 . . . . A 1586 LEU H . 30986 1 637 . 1 . 1 59 59 LEU HA H 1 4.887 0.04 . 1 . . . . A 1586 LEU HA . 30986 1 638 . 1 . 1 59 59 LEU HB2 H 1 1.452 0.04 . 2 . . . . A 1586 LEU HB2 . 30986 1 639 . 1 . 1 59 59 LEU HB3 H 1 1.117 0.04 . 2 . . . . A 1586 LEU HB3 . 30986 1 640 . 1 . 1 59 59 LEU HG H 1 1.773 0.04 . 1 . . . . A 1586 LEU HG . 30986 1 641 . 1 . 1 59 59 LEU HD11 H 1 0.872 0.04 . 2 . . . . A 1586 LEU HD11 . 30986 1 642 . 1 . 1 59 59 LEU HD12 H 1 0.872 0.04 . 2 . . . . A 1586 LEU HD12 . 30986 1 643 . 1 . 1 59 59 LEU HD13 H 1 0.872 0.04 . 2 . . . . A 1586 LEU HD13 . 30986 1 644 . 1 . 1 59 59 LEU HD21 H 1 0.878 0.04 . 2 . . . . A 1586 LEU HD21 . 30986 1 645 . 1 . 1 59 59 LEU HD22 H 1 0.878 0.04 . 2 . . . . A 1586 LEU HD22 . 30986 1 646 . 1 . 1 59 59 LEU HD23 H 1 0.878 0.04 . 2 . . . . A 1586 LEU HD23 . 30986 1 647 . 1 . 1 59 59 LEU C C 13 175.112 0.4 . 1 . . . . A 1586 LEU C . 30986 1 648 . 1 . 1 59 59 LEU CA C 13 52.646 0.4 . 1 . . . . A 1586 LEU CA . 30986 1 649 . 1 . 1 59 59 LEU CB C 13 45.775 0.4 . 1 . . . . A 1586 LEU CB . 30986 1 650 . 1 . 1 59 59 LEU CG C 13 25.289 0.4 . 1 . . . . A 1586 LEU CG . 30986 1 651 . 1 . 1 59 59 LEU CD1 C 13 23.43 0.4 . 2 . . . . A 1586 LEU CD1 . 30986 1 652 . 1 . 1 59 59 LEU CD2 C 13 23.43 0.4 . 2 . . . . A 1586 LEU CD2 . 30986 1 653 . 1 . 1 59 59 LEU N N 15 121.956 0.4 . 1 . . . . A 1586 LEU N . 30986 1 654 . 1 . 1 60 60 PRO HA H 1 4.348 0.04 . 1 . . . . A 1587 PRO HA . 30986 1 655 . 1 . 1 60 60 PRO HB2 H 1 2.265 0.04 . 2 . . . . A 1587 PRO HB2 . 30986 1 656 . 1 . 1 60 60 PRO HB3 H 1 2.045 0.04 . 2 . . . . A 1587 PRO HB3 . 30986 1 657 . 1 . 1 60 60 PRO HG2 H 1 1.956 0.04 . 2 . . . . A 1587 PRO HG2 . 30986 1 658 . 1 . 1 60 60 PRO HG3 H 1 1.956 0.04 . 2 . . . . A 1587 PRO HG3 . 30986 1 659 . 1 . 1 60 60 PRO HD2 H 1 3.697 0.04 . 2 . . . . A 1587 PRO HD2 . 30986 1 660 . 1 . 1 60 60 PRO HD3 H 1 3.697 0.04 . 2 . . . . A 1587 PRO HD3 . 30986 1 661 . 1 . 1 60 60 PRO C C 13 177.326 0.4 . 1 . . . . A 1587 PRO C . 30986 1 662 . 1 . 1 60 60 PRO CA C 13 63.555 0.4 . 1 . . . . A 1587 PRO CA . 30986 1 663 . 1 . 1 60 60 PRO CB C 13 32.535 0.4 . 1 . . . . A 1587 PRO CB . 30986 1 664 . 1 . 1 60 60 PRO CG C 13 27.619 0.4 . 1 . . . . A 1587 PRO CG . 30986 1 665 . 1 . 1 60 60 PRO CD C 13 51.191 0.4 . 1 . . . . A 1587 PRO CD . 30986 1 666 . 1 . 1 61 61 LYS H H 1 9.107 0.04 . 1 . . . . A 1588 LYS H . 30986 1 667 . 1 . 1 61 61 LYS HA H 1 3.966 0.04 . 1 . . . . A 1588 LYS HA . 30986 1 668 . 1 . 1 61 61 LYS C C 13 179.181 0.4 . 1 . . . . A 1588 LYS C . 30986 1 669 . 1 . 1 61 61 LYS CA C 13 59.852 0.4 . 1 . . . . A 1588 LYS CA . 30986 1 670 . 1 . 1 61 61 LYS N N 15 116.029 0.4 . 1 . . . . A 1588 LYS N . 30986 1 671 . 1 . 1 62 62 ARG H H 1 7.282 0.04 . 1 . . . . A 1589 ARG H . 30986 1 672 . 1 . 1 62 62 ARG HA H 1 4.008 0.04 . 1 . . . . A 1589 ARG HA . 30986 1 673 . 1 . 1 62 62 ARG HB2 H 1 2.067 0.04 . 2 . . . . A 1589 ARG HB2 . 30986 1 674 . 1 . 1 62 62 ARG HB3 H 1 2.015 0.04 . 2 . . . . A 1589 ARG HB3 . 30986 1 675 . 1 . 1 62 62 ARG HG2 H 1 1.775 0.04 . 2 . . . . A 1589 ARG HG2 . 30986 1 676 . 1 . 1 62 62 ARG HG3 H 1 1.775 0.04 . 2 . . . . A 1589 ARG HG3 . 30986 1 677 . 1 . 1 62 62 ARG HD2 H 1 3.173 0.04 . 2 . . . . A 1589 ARG HD2 . 30986 1 678 . 1 . 1 62 62 ARG HD3 H 1 3.173 0.04 . 2 . . . . A 1589 ARG HD3 . 30986 1 679 . 1 . 1 62 62 ARG C C 13 177.127 0.4 . 1 . . . . A 1589 ARG C . 30986 1 680 . 1 . 1 62 62 ARG CA C 13 59.816 0.4 . 1 . . . . A 1589 ARG CA . 30986 1 681 . 1 . 1 62 62 ARG CB C 13 29.243 0.4 . 1 . . . . A 1589 ARG CB . 30986 1 682 . 1 . 1 62 62 ARG CG C 13 27.176 0.4 . 1 . . . . A 1589 ARG CG . 30986 1 683 . 1 . 1 62 62 ARG CD C 13 43.405 0.4 . 1 . . . . A 1589 ARG CD . 30986 1 684 . 1 . 1 62 62 ARG N N 15 115.999 0.4 . 1 . . . . A 1589 ARG N . 30986 1 685 . 1 . 1 63 63 GLN H H 1 8.454 0.04 . 1 . . . . A 1590 GLN H . 30986 1 686 . 1 . 1 63 63 GLN HA H 1 4.107 0.04 . 1 . . . . A 1590 GLN HA . 30986 1 687 . 1 . 1 63 63 GLN HB2 H 1 1.983 0.04 . 2 . . . . A 1590 GLN HB2 . 30986 1 688 . 1 . 1 63 63 GLN HB3 H 1 1.983 0.04 . 2 . . . . A 1590 GLN HB3 . 30986 1 689 . 1 . 1 63 63 GLN HG2 H 1 2.424 0.04 . 2 . . . . A 1590 GLN HG2 . 30986 1 690 . 1 . 1 63 63 GLN HG3 H 1 2.424 0.04 . 2 . . . . A 1590 GLN HG3 . 30986 1 691 . 1 . 1 63 63 GLN HE21 H 1 7.66 0.04 . 2 . . . . A 1590 GLN HE21 . 30986 1 692 . 1 . 1 63 63 GLN HE22 H 1 6.905 0.04 . 2 . . . . A 1590 GLN HE22 . 30986 1 693 . 1 . 1 63 63 GLN C C 13 179.219 0.4 . 1 . . . . A 1590 GLN C . 30986 1 694 . 1 . 1 63 63 GLN CA C 13 58.967 0.4 . 1 . . . . A 1590 GLN CA . 30986 1 695 . 1 . 1 63 63 GLN CB C 13 29.266 0.4 . 1 . . . . A 1590 GLN CB . 30986 1 696 . 1 . 1 63 63 GLN CG C 13 32.452 0.4 . 1 . . . . A 1590 GLN CG . 30986 1 697 . 1 . 1 63 63 GLN N N 15 121.537 0.4 . 1 . . . . A 1590 GLN N . 30986 1 698 . 1 . 1 63 63 GLN NE2 N 15 112.022 0.4 . 1 . . . . A 1590 GLN NE2 . 30986 1 699 . 1 . 1 64 64 MET H H 1 8.446 0.04 . 1 . . . . A 1591 MET H . 30986 1 700 . 1 . 1 64 64 MET HA H 1 4.038 0.04 . 1 . . . . A 1591 MET HA . 30986 1 701 . 1 . 1 64 64 MET HB2 H 1 2.076 0.04 . 2 . . . . A 1591 MET HB2 . 30986 1 702 . 1 . 1 64 64 MET HB3 H 1 2.076 0.04 . 2 . . . . A 1591 MET HB3 . 30986 1 703 . 1 . 1 64 64 MET HG2 H 1 2.492 0.04 . 2 . . . . A 1591 MET HG2 . 30986 1 704 . 1 . 1 64 64 MET HG3 H 1 2.492 0.04 . 2 . . . . A 1591 MET HG3 . 30986 1 705 . 1 . 1 64 64 MET HE1 H 1 2.157 0.04 . 1 . . . . A 1591 MET HE1 . 30986 1 706 . 1 . 1 64 64 MET HE2 H 1 2.157 0.04 . 1 . . . . A 1591 MET HE2 . 30986 1 707 . 1 . 1 64 64 MET HE3 H 1 2.157 0.04 . 1 . . . . A 1591 MET HE3 . 30986 1 708 . 1 . 1 64 64 MET C C 13 176.885 0.4 . 1 . . . . A 1591 MET C . 30986 1 709 . 1 . 1 64 64 MET CA C 13 58.573 0.4 . 1 . . . . A 1591 MET CA . 30986 1 710 . 1 . 1 64 64 MET CB C 13 31.731 0.4 . 1 . . . . A 1591 MET CB . 30986 1 711 . 1 . 1 64 64 MET CG C 13 30.674 0.4 . 1 . . . . A 1591 MET CG . 30986 1 712 . 1 . 1 64 64 MET CE C 13 16.568 0.4 . 1 . . . . A 1591 MET CE . 30986 1 713 . 1 . 1 64 64 MET N N 15 121.319 0.4 . 1 . . . . A 1591 MET N . 30986 1 714 . 1 . 1 65 65 VAL H H 1 7.909 0.04 . 1 . . . . A 1592 VAL H . 30986 1 715 . 1 . 1 65 65 VAL HA H 1 3.163 0.04 . 1 . . . . A 1592 VAL HA . 30986 1 716 . 1 . 1 65 65 VAL HB H 1 2.101 0.04 . 1 . . . . A 1592 VAL HB . 30986 1 717 . 1 . 1 65 65 VAL HG11 H 1 0.855 0.04 . 2 . . . . A 1592 VAL HG11 . 30986 1 718 . 1 . 1 65 65 VAL HG12 H 1 0.855 0.04 . 2 . . . . A 1592 VAL HG12 . 30986 1 719 . 1 . 1 65 65 VAL HG13 H 1 0.855 0.04 . 2 . . . . A 1592 VAL HG13 . 30986 1 720 . 1 . 1 65 65 VAL HG21 H 1 0.974 0.04 . 2 . . . . A 1592 VAL HG21 . 30986 1 721 . 1 . 1 65 65 VAL HG22 H 1 0.974 0.04 . 2 . . . . A 1592 VAL HG22 . 30986 1 722 . 1 . 1 65 65 VAL HG23 H 1 0.974 0.04 . 2 . . . . A 1592 VAL HG23 . 30986 1 723 . 1 . 1 65 65 VAL C C 13 177.127 0.4 . 1 . . . . A 1592 VAL C . 30986 1 724 . 1 . 1 65 65 VAL CA C 13 67.471 0.4 . 1 . . . . A 1592 VAL CA . 30986 1 725 . 1 . 1 65 65 VAL CB C 13 31.787 0.4 . 1 . . . . A 1592 VAL CB . 30986 1 726 . 1 . 1 65 65 VAL CG1 C 13 21.39 0.4 . 2 . . . . A 1592 VAL CG1 . 30986 1 727 . 1 . 1 65 65 VAL CG2 C 13 23.687 0.4 . 2 . . . . A 1592 VAL CG2 . 30986 1 728 . 1 . 1 65 65 VAL N N 15 118.179 0.4 . 1 . . . . A 1592 VAL N . 30986 1 729 . 1 . 1 66 66 LEU H H 1 7.204 0.04 . 1 . . . . A 1593 LEU H . 30986 1 730 . 1 . 1 66 66 LEU HA H 1 3.965 0.04 . 1 . . . . A 1593 LEU HA . 30986 1 731 . 1 . 1 66 66 LEU HB2 H 1 1.65 0.04 . 2 . . . . A 1593 LEU HB2 . 30986 1 732 . 1 . 1 66 66 LEU HB3 H 1 1.707 0.04 . 2 . . . . A 1593 LEU HB3 . 30986 1 733 . 1 . 1 66 66 LEU HD21 H 1 0.902 0.04 . 2 . . . . A 1593 LEU HD21 . 30986 1 734 . 1 . 1 66 66 LEU HD22 H 1 0.902 0.04 . 2 . . . . A 1593 LEU HD22 . 30986 1 735 . 1 . 1 66 66 LEU HD23 H 1 0.902 0.04 . 2 . . . . A 1593 LEU HD23 . 30986 1 736 . 1 . 1 66 66 LEU C C 13 177.133 0.4 . 1 . . . . A 1593 LEU C . 30986 1 737 . 1 . 1 66 66 LEU CA C 13 58.137 0.4 . 1 . . . . A 1593 LEU CA . 30986 1 738 . 1 . 1 66 66 LEU CB C 13 41.036 0.4 . 1 . . . . A 1593 LEU CB . 30986 1 739 . 1 . 1 66 66 LEU CD2 C 13 24.399 0.4 . 2 . . . . A 1593 LEU CD2 . 30986 1 740 . 1 . 1 66 66 LEU N N 15 116.384 0.4 . 1 . . . . A 1593 LEU N . 30986 1 741 . 1 . 1 67 67 LYS H H 1 8.135 0.04 . 1 . . . . A 1594 LYS H . 30986 1 742 . 1 . 1 67 67 LYS HA H 1 4.143 0.04 . 1 . . . . A 1594 LYS HA . 30986 1 743 . 1 . 1 67 67 LYS C C 13 178.025 0.4 . 1 . . . . A 1594 LYS C . 30986 1 744 . 1 . 1 67 67 LYS CA C 13 57.15 0.4 . 1 . . . . A 1594 LYS CA . 30986 1 745 . 1 . 1 67 67 LYS N N 15 120.249 0.4 . 1 . . . . A 1594 LYS N . 30986 1 746 . 1 . 1 68 68 LEU H H 1 8.121 0.04 . 1 . . . . A 1595 LEU H . 30986 1 747 . 1 . 1 68 68 LEU HA H 1 3.678 0.04 . 1 . . . . A 1595 LEU HA . 30986 1 748 . 1 . 1 68 68 LEU HB2 H 1 1.742 0.04 . 2 . . . . A 1595 LEU HB2 . 30986 1 749 . 1 . 1 68 68 LEU HB3 H 1 1.742 0.04 . 2 . . . . A 1595 LEU HB3 . 30986 1 750 . 1 . 1 68 68 LEU HG H 1 1.628 0.04 . 1 . . . . A 1595 LEU HG . 30986 1 751 . 1 . 1 68 68 LEU HD11 H 1 0.749 0.04 . 2 . . . . A 1595 LEU HD11 . 30986 1 752 . 1 . 1 68 68 LEU HD12 H 1 0.749 0.04 . 2 . . . . A 1595 LEU HD12 . 30986 1 753 . 1 . 1 68 68 LEU HD13 H 1 0.749 0.04 . 2 . . . . A 1595 LEU HD13 . 30986 1 754 . 1 . 1 68 68 LEU HD21 H 1 0.818 0.04 . 2 . . . . A 1595 LEU HD21 . 30986 1 755 . 1 . 1 68 68 LEU HD22 H 1 0.818 0.04 . 2 . . . . A 1595 LEU HD22 . 30986 1 756 . 1 . 1 68 68 LEU HD23 H 1 0.818 0.04 . 2 . . . . A 1595 LEU HD23 . 30986 1 757 . 1 . 1 68 68 LEU C C 13 179.346 0.4 . 1 . . . . A 1595 LEU C . 30986 1 758 . 1 . 1 68 68 LEU CA C 13 58.199 0.4 . 1 . . . . A 1595 LEU CA . 30986 1 759 . 1 . 1 68 68 LEU CB C 13 41.255 0.4 . 1 . . . . A 1595 LEU CB . 30986 1 760 . 1 . 1 68 68 LEU CG C 13 26.997 0.4 . 1 . . . . A 1595 LEU CG . 30986 1 761 . 1 . 1 68 68 LEU CD1 C 13 24.221 0.4 . 2 . . . . A 1595 LEU CD1 . 30986 1 762 . 1 . 1 68 68 LEU CD2 C 13 25.587 0.4 . 2 . . . . A 1595 LEU CD2 . 30986 1 763 . 1 . 1 68 68 LEU N N 15 119.9 0.4 . 1 . . . . A 1595 LEU N . 30986 1 764 . 1 . 1 69 69 LYS H H 1 7.84 0.04 . 1 . . . . A 1596 LYS H . 30986 1 765 . 1 . 1 69 69 LYS HA H 1 4.103 0.04 . 1 . . . . A 1596 LYS HA . 30986 1 766 . 1 . 1 69 69 LYS HB2 H 1 1.948 0.04 . 2 . . . . A 1596 LYS HB2 . 30986 1 767 . 1 . 1 69 69 LYS HB3 H 1 1.975 0.04 . 2 . . . . A 1596 LYS HB3 . 30986 1 768 . 1 . 1 69 69 LYS HG2 H 1 1.438 0.04 . 2 . . . . A 1596 LYS HG2 . 30986 1 769 . 1 . 1 69 69 LYS HG3 H 1 1.456 0.04 . 2 . . . . A 1596 LYS HG3 . 30986 1 770 . 1 . 1 69 69 LYS HD2 H 1 1.681 0.04 . 2 . . . . A 1596 LYS HD2 . 30986 1 771 . 1 . 1 69 69 LYS HD3 H 1 1.695 0.04 . 2 . . . . A 1596 LYS HD3 . 30986 1 772 . 1 . 1 69 69 LYS HE2 H 1 2.948 0.04 . 2 . . . . A 1596 LYS HE2 . 30986 1 773 . 1 . 1 69 69 LYS HE3 H 1 2.948 0.04 . 2 . . . . A 1596 LYS HE3 . 30986 1 774 . 1 . 1 69 69 LYS C C 13 178.331 0.4 . 1 . . . . A 1596 LYS C . 30986 1 775 . 1 . 1 69 69 LYS CA C 13 59.035 0.4 . 1 . . . . A 1596 LYS CA . 30986 1 776 . 1 . 1 69 69 LYS CB C 13 32.452 0.4 . 1 . . . . A 1596 LYS CB . 30986 1 777 . 1 . 1 69 69 LYS CG C 13 24.845 0.4 . 1 . . . . A 1596 LYS CG . 30986 1 778 . 1 . 1 69 69 LYS CD C 13 29.266 0.4 . 1 . . . . A 1596 LYS CD . 30986 1 779 . 1 . 1 69 69 LYS CE C 13 41.965 0.4 . 1 . . . . A 1596 LYS CE . 30986 1 780 . 1 . 1 69 69 LYS N N 15 119.393 0.4 . 1 . . . . A 1596 LYS N . 30986 1 781 . 1 . 1 70 70 GLU H H 1 7.898 0.04 . 1 . . . . A 1597 GLU H . 30986 1 782 . 1 . 1 70 70 GLU HA H 1 3.959 0.04 . 1 . . . . A 1597 GLU HA . 30986 1 783 . 1 . 1 70 70 GLU HB2 H 1 2.181 0.04 . 2 . . . . A 1597 GLU HB2 . 30986 1 784 . 1 . 1 70 70 GLU HB3 H 1 2.211 0.04 . 2 . . . . A 1597 GLU HB3 . 30986 1 785 . 1 . 1 70 70 GLU HG2 H 1 2.38 0.04 . 2 . . . . A 1597 GLU HG2 . 30986 1 786 . 1 . 1 70 70 GLU HG3 H 1 2.041 0.04 . 2 . . . . A 1597 GLU HG3 . 30986 1 787 . 1 . 1 70 70 GLU C C 13 179.475 0.4 . 1 . . . . A 1597 GLU C . 30986 1 788 . 1 . 1 70 70 GLU CA C 13 59.556 0.4 . 1 . . . . A 1597 GLU CA . 30986 1 789 . 1 . 1 70 70 GLU CB C 13 29.878 0.4 . 1 . . . . A 1597 GLU CB . 30986 1 790 . 1 . 1 70 70 GLU CG C 13 36.392 0.4 . 1 . . . . A 1597 GLU CG . 30986 1 791 . 1 . 1 70 70 GLU N N 15 120.331 0.4 . 1 . . . . A 1597 GLU N . 30986 1 792 . 1 . 1 71 71 ILE H H 1 8.511 0.04 . 1 . . . . A 1598 ILE H . 30986 1 793 . 1 . 1 71 71 ILE HA H 1 3.368 0.04 . 1 . . . . A 1598 ILE HA . 30986 1 794 . 1 . 1 71 71 ILE HB H 1 1.412 0.04 . 1 . . . . A 1598 ILE HB . 30986 1 795 . 1 . 1 71 71 ILE HG12 H 1 0.885 0.04 . 2 . . . . A 1598 ILE HG12 . 30986 1 796 . 1 . 1 71 71 ILE HG13 H 1 0.727 0.04 . 2 . . . . A 1598 ILE HG13 . 30986 1 797 . 1 . 1 71 71 ILE HG21 H 1 0.072 0.04 . 1 . . . . A 1598 ILE HG21 . 30986 1 798 . 1 . 1 71 71 ILE HG22 H 1 0.072 0.04 . 1 . . . . A 1598 ILE HG22 . 30986 1 799 . 1 . 1 71 71 ILE HG23 H 1 0.072 0.04 . 1 . . . . A 1598 ILE HG23 . 30986 1 800 . 1 . 1 71 71 ILE HD11 H 1 0.417 0.04 . 1 . . . . A 1598 ILE HD11 . 30986 1 801 . 1 . 1 71 71 ILE HD12 H 1 0.417 0.04 . 1 . . . . A 1598 ILE HD12 . 30986 1 802 . 1 . 1 71 71 ILE HD13 H 1 0.417 0.04 . 1 . . . . A 1598 ILE HD13 . 30986 1 803 . 1 . 1 71 71 ILE C C 13 178.712 0.4 . 1 . . . . A 1598 ILE C . 30986 1 804 . 1 . 1 71 71 ILE CA C 13 65.106 0.4 . 1 . . . . A 1598 ILE CA . 30986 1 805 . 1 . 1 71 71 ILE CB C 13 38.636 0.4 . 1 . . . . A 1598 ILE CB . 30986 1 806 . 1 . 1 71 71 ILE CG1 C 13 29.17 0.4 . 1 . . . . A 1598 ILE CG1 . 30986 1 807 . 1 . 1 71 71 ILE CG2 C 13 16.352 0.4 . 1 . . . . A 1598 ILE CG2 . 30986 1 808 . 1 . 1 71 71 ILE CD1 C 13 14.311 0.4 . 1 . . . . A 1598 ILE CD1 . 30986 1 809 . 1 . 1 71 71 ILE N N 15 120.561 0.4 . 1 . . . . A 1598 ILE N . 30986 1 810 . 1 . 1 72 72 PHE H H 1 8.452 0.04 . 1 . . . . A 1599 PHE H . 30986 1 811 . 1 . 1 72 72 PHE HA H 1 4.435 0.04 . 1 . . . . A 1599 PHE HA . 30986 1 812 . 1 . 1 72 72 PHE HB2 H 1 2.987 0.04 . 2 . . . . A 1599 PHE HB2 . 30986 1 813 . 1 . 1 72 72 PHE HB3 H 1 2.528 0.04 . 2 . . . . A 1599 PHE HB3 . 30986 1 814 . 1 . 1 72 72 PHE HD1 H 1 7.312 0.04 . 3 . . . . A 1599 PHE HD1 . 30986 1 815 . 1 . 1 72 72 PHE HD2 H 1 7.312 0.04 . 3 . . . . A 1599 PHE HD2 . 30986 1 816 . 1 . 1 72 72 PHE HE1 H 1 7.25 0.04 . 3 . . . . A 1599 PHE HE1 . 30986 1 817 . 1 . 1 72 72 PHE HE2 H 1 7.25 0.04 . 3 . . . . A 1599 PHE HE2 . 30986 1 818 . 1 . 1 72 72 PHE HZ H 1 7.194 0.04 . 1 . . . . A 1599 PHE HZ . 30986 1 819 . 1 . 1 72 72 PHE C C 13 177.787 0.4 . 1 . . . . A 1599 PHE C . 30986 1 820 . 1 . 1 72 72 PHE CA C 13 60.975 0.4 . 1 . . . . A 1599 PHE CA . 30986 1 821 . 1 . 1 72 72 PHE CB C 13 39.113 0.4 . 1 . . . . A 1599 PHE CB . 30986 1 822 . 1 . 1 72 72 PHE CD1 C 13 130.117 0.4 . 3 . . . . A 1599 PHE CD1 . 30986 1 823 . 1 . 1 72 72 PHE CD2 C 13 130.117 0.4 . 3 . . . . A 1599 PHE CD2 . 30986 1 824 . 1 . 1 72 72 PHE CE1 C 13 129.881 0.4 . 3 . . . . A 1599 PHE CE1 . 30986 1 825 . 1 . 1 72 72 PHE CE2 C 13 129.881 0.4 . 3 . . . . A 1599 PHE CE2 . 30986 1 826 . 1 . 1 72 72 PHE CZ C 13 131.883 0.4 . 1 . . . . A 1599 PHE CZ . 30986 1 827 . 1 . 1 72 72 PHE N N 15 121.43 0.4 . 1 . . . . A 1599 PHE N . 30986 1 828 . 1 . 1 73 73 GLN H H 1 8.601 0.04 . 1 . . . . A 1600 GLN H . 30986 1 829 . 1 . 1 73 73 GLN HA H 1 4.238 0.04 . 1 . . . . A 1600 GLN HA . 30986 1 830 . 1 . 1 73 73 GLN HB2 H 1 2.097 0.04 . 2 . . . . A 1600 GLN HB2 . 30986 1 831 . 1 . 1 73 73 GLN HB3 H 1 2.137 0.04 . 2 . . . . A 1600 GLN HB3 . 30986 1 832 . 1 . 1 73 73 GLN HE21 H 1 7.452 0.04 . 2 . . . . A 1600 GLN HE21 . 30986 1 833 . 1 . 1 73 73 GLN HE22 H 1 7.006 0.04 . 2 . . . . A 1600 GLN HE22 . 30986 1 834 . 1 . 1 73 73 GLN C C 13 178.326 0.4 . 1 . . . . A 1600 GLN C . 30986 1 835 . 1 . 1 73 73 GLN CA C 13 59.25 0.4 . 1 . . . . A 1600 GLN CA . 30986 1 836 . 1 . 1 73 73 GLN CB C 13 28.994 0.4 . 1 . . . . A 1600 GLN CB . 30986 1 837 . 1 . 1 73 73 GLN N N 15 118.343 0.4 . 1 . . . . A 1600 GLN N . 30986 1 838 . 1 . 1 73 73 GLN NE2 N 15 111.61 0.4 . 1 . . . . A 1600 GLN NE2 . 30986 1 839 . 1 . 1 74 74 TYR H H 1 8.26 0.04 . 1 . . . . A 1601 TYR H . 30986 1 840 . 1 . 1 74 74 TYR HA H 1 4.38 0.04 . 1 . . . . A 1601 TYR HA . 30986 1 841 . 1 . 1 74 74 TYR HB2 H 1 3.087 0.04 . 2 . . . . A 1601 TYR HB2 . 30986 1 842 . 1 . 1 74 74 TYR HB3 H 1 3.221 0.04 . 2 . . . . A 1601 TYR HB3 . 30986 1 843 . 1 . 1 74 74 TYR HD1 H 1 7.034 0.04 . 3 . . . . A 1601 TYR HD1 . 30986 1 844 . 1 . 1 74 74 TYR HD2 H 1 7.034 0.04 . 3 . . . . A 1601 TYR HD2 . 30986 1 845 . 1 . 1 74 74 TYR HE1 H 1 6.735 0.04 . 3 . . . . A 1601 TYR HE1 . 30986 1 846 . 1 . 1 74 74 TYR HE2 H 1 6.738 0.04 . 3 . . . . A 1601 TYR HE2 . 30986 1 847 . 1 . 1 74 74 TYR C C 13 178.288 0.4 . 1 . . . . A 1601 TYR C . 30986 1 848 . 1 . 1 74 74 TYR CA C 13 60.681 0.4 . 1 . . . . A 1601 TYR CA . 30986 1 849 . 1 . 1 74 74 TYR CB C 13 38.275 0.4 . 1 . . . . A 1601 TYR CB . 30986 1 850 . 1 . 1 74 74 TYR CD1 C 13 132.956 0.4 . 3 . . . . A 1601 TYR CD1 . 30986 1 851 . 1 . 1 74 74 TYR CD2 C 13 132.956 0.4 . 3 . . . . A 1601 TYR CD2 . 30986 1 852 . 1 . 1 74 74 TYR CE1 C 13 118.261 0.4 . 3 . . . . A 1601 TYR CE1 . 30986 1 853 . 1 . 1 74 74 TYR CE2 C 13 118.721 0.4 . 3 . . . . A 1601 TYR CE2 . 30986 1 854 . 1 . 1 74 74 TYR N N 15 118.948 0.4 . 1 . . . . A 1601 TYR N . 30986 1 855 . 1 . 1 75 75 THR H H 1 7.816 0.04 . 1 . . . . A 1602 THR H . 30986 1 856 . 1 . 1 75 75 THR HA H 1 4.109 0.04 . 1 . . . . A 1602 THR HA . 30986 1 857 . 1 . 1 75 75 THR HB H 1 4.151 0.04 . 1 . . . . A 1602 THR HB . 30986 1 858 . 1 . 1 75 75 THR HG21 H 1 1.25 0.04 . 1 . . . . A 1602 THR HG21 . 30986 1 859 . 1 . 1 75 75 THR HG22 H 1 1.25 0.04 . 1 . . . . A 1602 THR HG22 . 30986 1 860 . 1 . 1 75 75 THR HG23 H 1 1.25 0.04 . 1 . . . . A 1602 THR HG23 . 30986 1 861 . 1 . 1 75 75 THR C C 13 174.432 0.4 . 1 . . . . A 1602 THR C . 30986 1 862 . 1 . 1 75 75 THR CA C 13 62.292 0.4 . 1 . . . . A 1602 THR CA . 30986 1 863 . 1 . 1 75 75 THR CB C 13 69.83 0.4 . 1 . . . . A 1602 THR CB . 30986 1 864 . 1 . 1 75 75 THR CG2 C 13 21.97 0.4 . 1 . . . . A 1602 THR CG2 . 30986 1 865 . 1 . 1 75 75 THR N N 15 106.734 0.4 . 1 . . . . A 1602 THR N . 30986 1 866 . 1 . 1 76 76 HIS H H 1 7.507 0.04 . 1 . . . . A 1603 HIS H . 30986 1 867 . 1 . 1 76 76 HIS HA H 1 4.525 0.04 . 1 . . . . A 1603 HIS HA . 30986 1 868 . 1 . 1 76 76 HIS HB2 H 1 2.92 0.04 . 2 . . . . A 1603 HIS HB2 . 30986 1 869 . 1 . 1 76 76 HIS HB3 H 1 2.92 0.04 . 2 . . . . A 1603 HIS HB3 . 30986 1 870 . 1 . 1 76 76 HIS HD2 H 1 7.129 0.04 . 1 . . . . A 1603 HIS HD2 . 30986 1 871 . 1 . 1 76 76 HIS HE1 H 1 7.83 0.04 . 1 . . . . A 1603 HIS HE1 . 30986 1 872 . 1 . 1 76 76 HIS C C 13 173.516 0.4 . 1 . . . . A 1603 HIS C . 30986 1 873 . 1 . 1 76 76 HIS CA C 13 56.471 0.4 . 1 . . . . A 1603 HIS CA . 30986 1 874 . 1 . 1 76 76 HIS CB C 13 30.051 0.4 . 1 . . . . A 1603 HIS CB . 30986 1 875 . 1 . 1 76 76 HIS CD2 C 13 119.766 0.4 . 1 . . . . A 1603 HIS CD2 . 30986 1 876 . 1 . 1 76 76 HIS CE1 C 13 134.941 0.4 . 1 . . . . A 1603 HIS CE1 . 30986 1 877 . 1 . 1 76 76 HIS N N 15 119.326 0.4 . 1 . . . . A 1603 HIS N . 30986 1 878 . 1 . 1 77 77 GLN H H 1 8.028 0.04 . 1 . . . . A 1604 GLN H . 30986 1 879 . 1 . 1 77 77 GLN HA H 1 4.323 0.04 . 1 . . . . A 1604 GLN HA . 30986 1 880 . 1 . 1 77 77 GLN HB2 H 1 2.043 0.04 . 2 . . . . A 1604 GLN HB2 . 30986 1 881 . 1 . 1 77 77 GLN HB3 H 1 2.043 0.04 . 2 . . . . A 1604 GLN HB3 . 30986 1 882 . 1 . 1 77 77 GLN HG2 H 1 2.323 0.04 . 2 . . . . A 1604 GLN HG2 . 30986 1 883 . 1 . 1 77 77 GLN HG3 H 1 2.323 0.04 . 2 . . . . A 1604 GLN HG3 . 30986 1 884 . 1 . 1 77 77 GLN HE21 H 1 7.545 0.04 . 2 . . . . A 1604 GLN HE21 . 30986 1 885 . 1 . 1 77 77 GLN HE22 H 1 6.908 0.04 . 2 . . . . A 1604 GLN HE22 . 30986 1 886 . 1 . 1 77 77 GLN C C 13 176.073 0.4 . 1 . . . . A 1604 GLN C . 30986 1 887 . 1 . 1 77 77 GLN CA C 13 56.471 0.4 . 1 . . . . A 1604 GLN CA . 30986 1 888 . 1 . 1 77 77 GLN CB C 13 30.166 0.4 . 1 . . . . A 1604 GLN CB . 30986 1 889 . 1 . 1 77 77 GLN CG C 13 33.747 0.4 . 1 . . . . A 1604 GLN CG . 30986 1 890 . 1 . 1 77 77 GLN N N 15 120.345 0.4 . 1 . . . . A 1604 GLN N . 30986 1 891 . 1 . 1 77 77 GLN NE2 N 15 112.786 0.4 . 1 . . . . A 1604 GLN NE2 . 30986 1 892 . 1 . 1 78 78 THR H H 1 8.429 0.04 . 1 . . . . A 1605 THR H . 30986 1 893 . 1 . 1 78 78 THR HA H 1 4.337 0.04 . 1 . . . . A 1605 THR HA . 30986 1 894 . 1 . 1 78 78 THR HB H 1 4.172 0.04 . 1 . . . . A 1605 THR HB . 30986 1 895 . 1 . 1 78 78 THR HG21 H 1 1.193 0.04 . 1 . . . . A 1605 THR HG21 . 30986 1 896 . 1 . 1 78 78 THR HG22 H 1 1.193 0.04 . 1 . . . . A 1605 THR HG22 . 30986 1 897 . 1 . 1 78 78 THR HG23 H 1 1.193 0.04 . 1 . . . . A 1605 THR HG23 . 30986 1 898 . 1 . 1 78 78 THR C C 13 174.44 0.4 . 1 . . . . A 1605 THR C . 30986 1 899 . 1 . 1 78 78 THR CA C 13 61.668 0.4 . 1 . . . . A 1605 THR CA . 30986 1 900 . 1 . 1 78 78 THR CB C 13 69.841 0.4 . 1 . . . . A 1605 THR CB . 30986 1 901 . 1 . 1 78 78 THR CG2 C 13 21.874 0.4 . 1 . . . . A 1605 THR CG2 . 30986 1 902 . 1 . 1 78 78 THR N N 15 116.222 0.4 . 1 . . . . A 1605 THR N . 30986 1 903 . 1 . 1 79 79 LEU H H 1 8.456 0.04 . 1 . . . . A 1606 LEU H . 30986 1 904 . 1 . 1 79 79 LEU HA H 1 4.366 0.04 . 1 . . . . A 1606 LEU HA . 30986 1 905 . 1 . 1 79 79 LEU HB2 H 1 1.604 0.04 . 2 . . . . A 1606 LEU HB2 . 30986 1 906 . 1 . 1 79 79 LEU HB3 H 1 1.604 0.04 . 2 . . . . A 1606 LEU HB3 . 30986 1 907 . 1 . 1 79 79 LEU HG H 1 1.554 0.04 . 1 . . . . A 1606 LEU HG . 30986 1 908 . 1 . 1 79 79 LEU HD11 H 1 0.897 0.04 . 2 . . . . A 1606 LEU HD11 . 30986 1 909 . 1 . 1 79 79 LEU HD12 H 1 0.897 0.04 . 2 . . . . A 1606 LEU HD12 . 30986 1 910 . 1 . 1 79 79 LEU HD13 H 1 0.897 0.04 . 2 . . . . A 1606 LEU HD13 . 30986 1 911 . 1 . 1 79 79 LEU HD21 H 1 0.872 0.04 . 2 . . . . A 1606 LEU HD21 . 30986 1 912 . 1 . 1 79 79 LEU HD22 H 1 0.872 0.04 . 2 . . . . A 1606 LEU HD22 . 30986 1 913 . 1 . 1 79 79 LEU HD23 H 1 0.872 0.04 . 2 . . . . A 1606 LEU HD23 . 30986 1 914 . 1 . 1 79 79 LEU C C 13 177.142 0.4 . 1 . . . . A 1606 LEU C . 30986 1 915 . 1 . 1 79 79 LEU CA C 13 54.836 0.4 . 1 . . . . A 1606 LEU CA . 30986 1 916 . 1 . 1 79 79 LEU CB C 13 42.568 0.4 . 1 . . . . A 1606 LEU CB . 30986 1 917 . 1 . 1 79 79 LEU CG C 13 26.836 0.4 . 1 . . . . A 1606 LEU CG . 30986 1 918 . 1 . 1 79 79 LEU CD1 C 13 25.051 0.4 . 2 . . . . A 1606 LEU CD1 . 30986 1 919 . 1 . 1 79 79 LEU CD2 C 13 23.506 0.4 . 2 . . . . A 1606 LEU CD2 . 30986 1 920 . 1 . 1 79 79 LEU N N 15 125.12 0.4 . 1 . . . . A 1606 LEU N . 30986 1 921 . 1 . 1 80 80 ASP H H 1 8.508 0.04 . 1 . . . . A 1607 ASP H . 30986 1 922 . 1 . 1 80 80 ASP HA H 1 4.571 0.04 . 1 . . . . A 1607 ASP HA . 30986 1 923 . 1 . 1 80 80 ASP HB2 H 1 2.718 0.04 . 2 . . . . A 1607 ASP HB2 . 30986 1 924 . 1 . 1 80 80 ASP HB3 H 1 2.634 0.04 . 2 . . . . A 1607 ASP HB3 . 30986 1 925 . 1 . 1 80 80 ASP C C 13 176.293 0.4 . 1 . . . . A 1607 ASP C . 30986 1 926 . 1 . 1 80 80 ASP CA C 13 54.517 0.4 . 1 . . . . A 1607 ASP CA . 30986 1 927 . 1 . 1 80 80 ASP CB C 13 41.288 0.4 . 1 . . . . A 1607 ASP CB . 30986 1 928 . 1 . 1 80 80 ASP N N 15 122.063 0.4 . 1 . . . . A 1607 ASP N . 30986 1 929 . 1 . 1 81 81 SER H H 1 8.308 0.04 . 1 . . . . A 1608 SER H . 30986 1 930 . 1 . 1 81 81 SER HA H 1 4.344 0.04 . 1 . . . . A 1608 SER HA . 30986 1 931 . 1 . 1 81 81 SER HB2 H 1 3.868 0.04 . 2 . . . . A 1608 SER HB2 . 30986 1 932 . 1 . 1 81 81 SER HB3 H 1 3.842 0.04 . 2 . . . . A 1608 SER HB3 . 30986 1 933 . 1 . 1 81 81 SER C C 13 174.406 0.4 . 1 . . . . A 1608 SER C . 30986 1 934 . 1 . 1 81 81 SER CA C 13 58.344 0.4 . 1 . . . . A 1608 SER CA . 30986 1 935 . 1 . 1 81 81 SER CB C 13 64.078 0.4 . 1 . . . . A 1608 SER CB . 30986 1 936 . 1 . 1 81 81 SER N N 15 116.071 0.4 . 1 . . . . A 1608 SER N . 30986 1 937 . 1 . 1 82 82 ASP H H 1 8.453 0.04 . 1 . . . . A 1609 ASP H . 30986 1 938 . 1 . 1 82 82 ASP HA H 1 4.641 0.04 . 1 . . . . A 1609 ASP HA . 30986 1 939 . 1 . 1 82 82 ASP HB2 H 1 2.712 0.04 . 2 . . . . A 1609 ASP HB2 . 30986 1 940 . 1 . 1 82 82 ASP HB3 H 1 2.569 0.04 . 2 . . . . A 1609 ASP HB3 . 30986 1 941 . 1 . 1 82 82 ASP C C 13 176.313 0.4 . 1 . . . . A 1609 ASP C . 30986 1 942 . 1 . 1 82 82 ASP CA C 13 54.478 0.4 . 1 . . . . A 1609 ASP CA . 30986 1 943 . 1 . 1 82 82 ASP CB C 13 41.134 0.4 . 1 . . . . A 1609 ASP CB . 30986 1 944 . 1 . 1 82 82 ASP N N 15 122.728 0.4 . 1 . . . . A 1609 ASP N . 30986 1 945 . 1 . 1 83 83 SER H H 1 8.226 0.04 . 1 . . . . A 1610 SER H . 30986 1 946 . 1 . 1 83 83 SER HA H 1 4.403 0.04 . 1 . . . . A 1610 SER HA . 30986 1 947 . 1 . 1 83 83 SER HB2 H 1 3.837 0.04 . 2 . . . . A 1610 SER HB2 . 30986 1 948 . 1 . 1 83 83 SER HB3 H 1 3.772 0.04 . 2 . . . . A 1610 SER HB3 . 30986 1 949 . 1 . 1 83 83 SER C C 13 174.588 0.4 . 1 . . . . A 1610 SER C . 30986 1 950 . 1 . 1 83 83 SER CA C 13 58.462 0.4 . 1 . . . . A 1610 SER CA . 30986 1 951 . 1 . 1 83 83 SER CB C 13 63.744 0.4 . 1 . . . . A 1610 SER CB . 30986 1 952 . 1 . 1 83 83 SER N N 15 115.926 0.4 . 1 . . . . A 1610 SER N . 30986 1 953 . 1 . 1 84 84 GLU H H 1 8.525 0.04 . 1 . . . . A 1611 GLU H . 30986 1 954 . 1 . 1 84 84 GLU HA H 1 4.294 0.04 . 1 . . . . A 1611 GLU HA . 30986 1 955 . 1 . 1 84 84 GLU HB2 H 1 2.025 0.04 . 2 . . . . A 1611 GLU HB2 . 30986 1 956 . 1 . 1 84 84 GLU HB3 H 1 1.88 0.04 . 2 . . . . A 1611 GLU HB3 . 30986 1 957 . 1 . 1 84 84 GLU HG2 H 1 2.254 0.04 . 2 . . . . A 1611 GLU HG2 . 30986 1 958 . 1 . 1 84 84 GLU HG3 H 1 2.254 0.04 . 2 . . . . A 1611 GLU HG3 . 30986 1 959 . 1 . 1 84 84 GLU C C 13 176.146 0.4 . 1 . . . . A 1611 GLU C . 30986 1 960 . 1 . 1 84 84 GLU CA C 13 56.459 0.4 . 1 . . . . A 1611 GLU CA . 30986 1 961 . 1 . 1 84 84 GLU CB C 13 30.214 0.4 . 1 . . . . A 1611 GLU CB . 30986 1 962 . 1 . 1 84 84 GLU CG C 13 36.144 0.4 . 1 . . . . A 1611 GLU CG . 30986 1 963 . 1 . 1 84 84 GLU N N 15 122.776 0.4 . 1 . . . . A 1611 GLU N . 30986 1 964 . 1 . 1 85 85 ASP H H 1 8.376 0.04 . 1 . . . . A 1612 ASP H . 30986 1 965 . 1 . 1 85 85 ASP HA H 1 4.496 0.04 . 1 . . . . A 1612 ASP HA . 30986 1 966 . 1 . 1 85 85 ASP HB2 H 1 2.703 0.04 . 2 . . . . A 1612 ASP HB2 . 30986 1 967 . 1 . 1 85 85 ASP HB3 H 1 2.475 0.04 . 2 . . . . A 1612 ASP HB3 . 30986 1 968 . 1 . 1 85 85 ASP C C 13 175.26 0.4 . 1 . . . . A 1612 ASP C . 30986 1 969 . 1 . 1 85 85 ASP CA C 13 54.262 0.4 . 1 . . . . A 1612 ASP CA . 30986 1 970 . 1 . 1 85 85 ASP CB C 13 41.144 0.4 . 1 . . . . A 1612 ASP CB . 30986 1 971 . 1 . 1 85 85 ASP N N 15 121.739 0.4 . 1 . . . . A 1612 ASP N . 30986 1 972 . 1 . 1 86 86 GLU H H 1 7.983 0.04 . 1 . . . . A 1613 GLU H . 30986 1 973 . 1 . 1 86 86 GLU HA H 1 3.991 0.04 . 1 . . . . A 1613 GLU HA . 30986 1 974 . 1 . 1 86 86 GLU HB2 H 1 1.983 0.04 . 2 . . . . A 1613 GLU HB2 . 30986 1 975 . 1 . 1 86 86 GLU HB3 H 1 1.841 0.04 . 2 . . . . A 1613 GLU HB3 . 30986 1 976 . 1 . 1 86 86 GLU HG2 H 1 2.13 0.04 . 2 . . . . A 1613 GLU HG2 . 30986 1 977 . 1 . 1 86 86 GLU HG3 H 1 2.13 0.04 . 2 . . . . A 1613 GLU HG3 . 30986 1 978 . 1 . 1 86 86 GLU C C 13 181.21 0.4 . 1 . . . . A 1613 GLU C . 30986 1 979 . 1 . 1 86 86 GLU CA C 13 57.914 0.4 . 1 . . . . A 1613 GLU CA . 30986 1 980 . 1 . 1 86 86 GLU CB C 13 31.085 0.4 . 1 . . . . A 1613 GLU CB . 30986 1 981 . 1 . 1 86 86 GLU CG C 13 36.521 0.4 . 1 . . . . A 1613 GLU CG . 30986 1 982 . 1 . 1 86 86 GLU N N 15 126.014 0.4 . 1 . . . . A 1613 GLU N . 30986 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30986 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; #Number of dimensions 3 #FORMAT xeasy3D #INAME 1 C #INAME 2 h #INAME 3 H #CYANA FORMAT ChH 1 134.829 7.099 7.823 3 U 6.54E+05 0.00E+00 e 0 0 0 0 #QU 0.719 #SUP 0.72 2 129.908 7.306 7.317 3 U 1.53E+07 0.00E+00 e 0 0 0 0 #QU 0.891 #SUP 0.99 3 129.908 0.752 7.326 4 U 7.48E+05 0.00E+00 e 0 0 0 0 #QU 0.045 4 129.868 7.263 7.256 3 U 4.07E+06 0.00E+00 e 0 0 0 0 #QU 0.968 #SUP 1 5 131.753 0.765 7.319 3 U 1.55E+06 0.00E+00 e 0 0 0 0 #QU 0.557 #SUP 0.56 6 131.753 0.43 7.319 3 U 9.03E+05 0.00E+00 e 0 0 0 0 #QU 0.872 #SUP 0.87 7 131.753 0.082 7.314 3 U 5.87E+05 0.00E+00 e 0 0 0 0 #QU 0.901 #SUP 0.9 8 131.753 0.063 7.277 3 U 5.70E+05 0.00E+00 e 0 0 0 0 #QU 0.676 #SUP 0.68 9 131.753 0.739 7.276 3 U 1.23E+06 0.00E+00 e 0 0 0 0 #QU 0.318 #SUP 0.48 10 131.753 1.628 7.317 3 U 1.11E+06 0.00E+00 e 0 0 0 0 #QU 0.947 #SUP 0.95 11 131.753 1.615 7.279 3 U 9.45E+05 0.00E+00 e 0 0 0 0 #QU 0.427 #SUP 0.43 12 131.753 2.742 7.274 3 U 7.19E+05 0.00E+00 e 0 0 0 0 #QU 0.616 #SUP 0.62 13 131.753 7.308 7.313 3 U 3.43E+07 0.00E+00 e 0 0 0 0 #QU 0.957 #SUP 1 14 131.753 7.302 7.276 3 U 1.81E+07 0.00E+00 e 0 0 0 0 #QU 0.521 #SUP 0.97 15 131.883 7.192 7.197 3 U 4.56E+06 0.00E+00 e 0 0 0 0 #QU 0.999 #SUP 1 16 131.692 1.538 7.158 4 U 5.11E+05 0.00E+00 e 0 0 0 0 17 131.692 5.015 7.16 4 U 5.65E+05 0.00E+00 e 0 0 0 0 18 131.692 7.173 7.16 3 U 1.73E+06 0.00E+00 e 0 0 0 0 #QU 0.811 #SUP 0.9 19 133.069 7.131 7.133 3 U 4.27E+06 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 20 133.069 4.397 7.131 3 U 7.87E+05 0.00E+00 e 0 0 0 0 #QU 0.904 #SUP 0.94 21 133.069 2.562 7.134 3 U 1.13E+06 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 22 132.844 2.571 7.034 4 U 6.52E+05 0.00E+00 e 0 0 0 0 23 132.844 3.235 7.036 3 U 2.07E+06 0.00E+00 e 0 0 0 0 #QU 0.826 #SUP 0.88 24 132.844 4.123 7.034 4 U 8.61E+05 0.00E+00 e 0 0 0 0 #QU 0.004 25 132.844 4.388 7.034 3 U 1.95E+06 0.00E+00 e 0 0 0 0 #QU 0.809 #SUP 0.81 26 132.844 6.732 7.034 3 U 1.16E+07 0.00E+00 e 0 0 0 0 #QU 0.983 #SUP 1 27 132.844 7.034 7.034 3 U 3.40E+07 0.00E+00 e 0 0 0 0 #QU 0.984 #SUP 1 28 132.844 8.258 7.023 3 U 1.30E+06 0.00E+00 e 0 0 0 0 #QU 0.699 #SUP 0.77 29 132.844 7.852 7.023 3 U 8.20E+05 0.00E+00 e 0 0 0 0 #QU 0.379 #SUP 0.38 30 119.654 2.372 7.144 4 U 5.69E+05 0.00E+00 e 0 0 0 0 31 119.654 7.112 7.126 3 U 2.35E+06 0.00E+00 e 0 0 0 0 #QU 0.912 #SUP 0.91 32 118.148 0.704 6.731 3 U 7.56E+05 0.00E+00 e 0 0 0 0 #QU 0.789 #SUP 0.79 33 118.148 0.44 6.731 3 U 6.26E+05 0.00E+00 e 0 0 0 0 #QU 0.835 #SUP 0.83 34 118.148 0.105 6.733 3 U 6.61E+05 0.00E+00 e 0 0 0 0 #QU 0.657 #SUP 0.66 35 118.148 1.206 6.731 4 U 1.03E+06 0.00E+00 e 0 0 0 0 36 118.148 1.419 6.731 3 U 7.98E+05 0.00E+00 e 0 0 0 0 #QU 0.97 #SUP 0.97 37 118.148 1.689 6.733 4 U 5.56E+05 0.00E+00 e 0 0 0 0 38 118.148 3.364 6.736 3 U 7.81E+05 0.00E+00 e 0 0 0 0 #QU 0.929 #SUP 0.93 39 118.148 4.941 6.738 4 U 1.04E+06 0.00E+00 e 0 0 0 0 40 118.148 6.725 6.736 3 U 8.39E+07 0.00E+00 e 0 0 0 0 #QU 0.963 #SUP 0.96 41 118.148 7.034 6.738 3 U 1.83E+07 0.00E+00 e 0 0 0 0 #QU 0.982 #SUP 0.98 42 118.148 8.483 6.738 3 U 5.00E+05 0.00E+00 e 0 0 0 0 #QU 0.758 #SUP 0.76 43 118.239 6.596 6.593 3 U 4.77E+06 0.00E+00 e 0 0 0 0 #QU 0.972 #SUP 1 44 118.239 7.137 6.593 3 U 2.26E+06 0.00E+00 e 0 0 0 0 #QU 0.993 #SUP 1 45 118.239 4.407 6.593 3 U 6.50E+05 0.00E+00 e 0 0 0 0 #QU 0.829 #SUP 0.83 46 118.239 1.857 6.599 4 U 8.08E+05 0.00E+00 e 0 0 0 0 #QU 0.004 47 134.829 7.822 7.822 3 U 9.18E+06 0.00E+00 e 0 0 0 0 #QU 0.957 #SUP 0.96 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . aliased 9803.922 Hz . . . 4.914 . . 30986 1 2 . . N 15 N . aliased 1845.018 Hz . . . 118.22 . . 30986 1 3 . . H 1 H . aliased 8403.361 Hz . . . 4.914 . . 30986 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30986 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; #Number of dimensions 3 #FORMAT xeasy3D #INAME 1 C #INAME 2 h #INAME 3 H #CYANAFORMAT ChH 1 42.131 2.963 2.953 3 U 1.32E+10 0.00E+00 e 0 0 0 0 #QU 0.815 #SUP 0.98 2 19.272 1.337 1.331 3 U 6.91E+09 0.00E+00 e 0 0 0 0 #QU 0.87 #SUP 1 3 33.815 2.323 2.323 3 U 6.37E+09 0.00E+00 e 0 0 0 0 #QU 0.518 #SUP 1 4 19.272 1.357 1.365 3 U 6.32E+09 0.00E+00 e 0 0 0 0 #QU 0.442 #SUP 0.85 5 45.293 3.915 3.917 3 U 6.17E+09 0.00E+00 e 0 0 0 0 #QU 0.998 #SUP 1 6 29.203 1.644 1.642 3 U 5.86E+09 0.00E+00 e 0 0 0 0 #QU 0.946 #SUP 0.96 7 24.928 0.891 0.882 3 U 5.30E+09 0.00E+00 e 0 0 0 0 #QU 0.916 #SUP 0.92 8 25.217 0.894 0.891 3 U 5.15E+09 0.00E+00 e 0 0 0 0 #QU 0.94 #SUP 0.94 9 25.074 0.856 0.864 3 U 5.03E+09 0.00E+00 e 0 0 0 0 #QU 0.345 #SUP 0.92 10 23.248 0.863 0.864 3 U 4.54E+09 0.00E+00 e 0 0 0 0 #QU 0.898 #SUP 1 11 52.644 4.32 4.319 3 U 3.64E+09 0.00E+00 e 0 0 0 0 #QU 0.919 #SUP 0.92 12 55.622 4.246 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2.18 3 U 1.45E+07 0.00E+00 e 0 0 0 0 #QU 0.89 #SUP 0.89 564 33.815 8.024 2.322 3 U 1.45E+07 0.00E+00 e 0 0 0 0 #QU 0.994 #SUP 0.99 565 32.909 1.09 1.82 3 U 1.44E+07 0.00E+00 e 0 0 0 0 #QU 0.738 #SUP 0.74 566 27.465 1.813 1.269 3 U 1.44E+07 0.00E+00 e 0 0 0 0 #QU 0.862 #SUP 0.86 567 25.247 2.582 0.814 4 U 1.44E+07 0.00E+00 e 0 0 0 0 #QU 0.004 568 21.466 7.931 0.848 3 U 1.44E+07 0.00E+00 e 0 0 0 0 #QU 0.864 #SUP 0.86 569 30.251 4.214 1.637 3 U 1.43E+07 0.00E+00 e 0 0 0 0 #QU 0.869 #SUP 0.87 570 13.887 4.273 0.786 3 U 1.41E+07 0.00E+00 e 0 0 0 0 #QU 0.713 #SUP 0.71 571 63.946 8.508 3.858 3 U 1.41E+07 0.00E+00 e 0 0 0 0 #QU 0.696 #SUP 0.7 572 33.868 1.215 2.18 3 U 1.40E+07 0.00E+00 e 0 0 0 0 #QU 0.933 #SUP 0.93 573 21.674 8.379 1.092 3 U 1.40E+07 0.00E+00 e 0 0 0 0 #QU 0.993 #SUP 0.99 574 24.414 4.524 1.42 4 U 1.40E+07 0.00E+00 e 0 0 0 0 575 41.17 8.27 2.677 3 U 1.40E+07 0.00E+00 e 0 0 0 0 #QU 0.699 #SUP 0.7 576 34.852 0.869 2.391 4 U 1.40E+07 0.00E+00 e 0 0 0 0 577 59.02 7.512 3.928 3 U 1.39E+07 0.00E+00 e 0 0 0 0 #QU 0.832 #SUP 0.83 578 41.474 8.246 1.489 3 U 1.37E+07 0.00E+00 e 0 0 0 0 #QU 0.73 #SUP 0.82 579 41.474 3.586 1.487 3 U 1.37E+07 0.00E+00 e 0 0 0 0 #QU 0.689 #SUP 0.69 580 41.352 8.378 2.512 3 U 1.36E+07 0.00E+00 e 0 0 0 0 #QU 0.521 #SUP 0.52 581 42.131 7.603 2.952 4 U 1.35E+07 0.00E+00 e 0 0 0 0 582 39.357 3.019 3.024 3 U 1.35E+07 0.00E+00 e 0 0 0 0 #QU 0.291 #SUP 0.29 583 21.788 8.386 0.826 3 U 1.34E+07 0.00E+00 e 0 0 0 0 #QU 0.927 #SUP 0.93 584 33.853 8.376 2.251 3 U 1.33E+07 0.00E+00 e 0 0 0 0 #QU 0.97 #SUP 0.97 585 26.097 2.08 0.666 4 U 1.32E+07 0.00E+00 e 0 0 0 0 586 58.305 0.705 3.678 3 U 1.31E+07 0.00E+00 e 0 0 0 0 #QU 0.855 #SUP 0.86 587 51.398 2.292 3.696 3 U 1.31E+07 0.00E+00 e 0 0 0 0 #QU 0.917 #SUP 0.97 588 32.145 3.829 2.033 3 U 1.30E+07 0.00E+00 e 0 0 0 0 #QU 0.371 #SUP 0.99 589 39.22 9.854 1.839 3 U 1.27E+07 0.00E+00 e 0 0 0 0 #QU 0.925 #SUP 0.92 590 36.375 9.344 2.21 3 U 1.23E+07 0.00E+00 e 0 0 0 0 #QU 0.794 #SUP 0.79 591 41.474 3.586 1.546 3 U 1.23E+07 0.00E+00 e 0 0 0 0 #QU 0.847 #SUP 0.9 592 27.504 8.502 1.991 4 U 1.22E+07 0.00E+00 e 0 0 0 0 #QU 0.058 593 17.829 4.026 0.819 3 U 1.22E+07 0.00E+00 e 0 0 0 0 #QU 0.55 #SUP 0.75 594 29.513 1.338 1.922 4 U 1.21E+07 0.00E+00 e 0 0 0 0 #QU 0.011 595 29.513 8.475 2.032 3 U 1.21E+07 0.00E+00 e 0 0 0 0 #QU 0.391 #SUP 0.76 596 27.354 3.973 1.679 3 U 1.20E+07 0.00E+00 e 0 0 0 0 #QU 0.724 #SUP 0.72 597 30.443 8.525 2.058 3 U 1.20E+07 0.00E+00 e 0 0 0 0 #QU 0.569 #SUP 0.57 598 20.417 6.723 1.44 4 U 1.19E+07 0.00E+00 e 0 0 0 0 599 33.868 7.487 2.179 3 U 1.19E+07 0.00E+00 e 0 0 0 0 #QU 0.867 #SUP 0.9 600 24.786 8.502 1.424 3 U 1.18E+07 0.00E+00 e 0 0 0 0 #QU 0.708 #SUP 0.99 601 30.672 8.653 1.919 4 U 1.18E+07 0.00E+00 e 0 0 0 0 602 42.131 8.241 2.955 3 U 1.17E+07 0.00E+00 e 0 0 0 0 #QU 0.675 #SUP 0.67 603 43.207 3.787 3.179 4 U 1.16E+07 0.00E+00 e 0 0 0 0 604 41.329 8.452 2.631 3 U 1.16E+07 0.00E+00 e 0 0 0 0 #QU 0.998 #SUP 1 605 59.714 0.862 3.954 4 U 1.16E+07 0.00E+00 e 0 0 0 0 #QU 0.099 606 41.474 3.822 1.556 3 U 1.16E+07 0.00E+00 e 0 0 0 0 #QU 0.618 #SUP 0.75 607 30.672 9.326 1.893 3 U 1.15E+07 0.00E+00 e 0 0 0 0 #QU 0.818 #SUP 0.93 608 16.418 1.648 0.074 3 U 1.15E+07 0.00E+00 e 0 0 0 0 #QU 0.351 #SUP 0.35 609 66.001 2.014 3.683 3 U 1.14E+07 0.00E+00 e 0 0 0 0 #QU 0.769 #SUP 0.77 610 63.946 8.488 3.795 3 U 1.14E+07 0.00E+00 e 0 0 0 0 #QU 0.646 #SUP 0.94 611 45.799 1.813 3.876 4 U 1.13E+07 0.00E+00 e 0 0 0 0 #QU 0.006 612 23.749 7.176 0.973 3 U 1.13E+07 0.00E+00 e 0 0 0 0 #QU 0.794 #SUP 0.79 613 16.418 1.402 0.074 3 U 1.12E+07 0.00E+00 e 0 0 0 0 #QU 0.98 #SUP 0.98 614 69.022 1.264 3.899 3 U 1.11E+07 0.00E+00 e 0 0 0 0 #QU 0.903 #SUP 0.9 615 23.248 8.427 0.867 3 U 1.10E+07 0.00E+00 e 0 0 0 0 #QU 0.285 #SUP 0.71 616 30.672 9.34 1.95 3 U 1.09E+07 0.00E+00 e 0 0 0 0 #QU 0.547 #SUP 0.55 617 36.375 8.555 2.252 3 U 1.08E+07 0.00E+00 e 0 0 0 0 #QU 0.334 #SUP 0.74 618 24.309 3.816 0.745 4 U 1.08E+07 0.00E+00 e 0 0 0 0 #QU 0.049 619 21.667 7.005 1.135 3 U 1.07E+07 0.00E+00 e 0 0 0 0 #QU 0.958 #SUP 0.96 620 26.48 1.759 1.209 4 U 1.07E+07 0.00E+00 e 0 0 0 0 #QU 0.195 621 22.798 7.75 1.069 3 U 1.07E+07 0.00E+00 e 0 0 0 0 #QU 0.992 #SUP 0.99 622 59.14 7.517 4.095 3 U 1.06E+07 0.00E+00 e 0 0 0 0 #QU 0.939 #SUP 0.98 623 17.498 8.097 2.156 4 U 1.06E+07 0.00E+00 e 0 0 0 0 624 27.465 8.345 1.264 3 U 1.06E+07 0.00E+00 e 0 0 0 0 #QU 0.868 #SUP 0.87 625 16.418 7.301 0.071 3 U 1.04E+07 0.00E+00 e 0 0 0 0 #QU 0.861 #SUP 0.98 626 26.907 3.888 1.606 3 U 1.03E+07 0.00E+00 e 0 0 0 0 #QU 0.518 #SUP 0.52 627 16.418 1.237 0.074 4 U 1.03E+07 0.00E+00 e 0 0 0 0 #QU 0.016 628 25.247 7.309 0.815 3 U 1.01E+07 0.00E+00 e 0 0 0 0 #QU 0.685 #SUP 0.77 629 20.417 9.874 1.44 3 U 1.00E+07 0.00E+00 e 0 0 0 0 #QU 0.582 #SUP 0.58 630 29.787 4.175 2.213 3 U 9.97E+06 0.00E+00 e 0 0 0 0 #QU 0.996 #SUP 1 631 29.513 8.465 1.923 3 U 9.90E+06 0.00E+00 e 0 0 0 0 #QU 0.578 #SUP 0.58 632 43.505 4.199 3.001 4 U 9.61E+06 0.00E+00 e 0 0 0 0 633 69.022 3.883 3.896 3 U 9.59E+06 0.00E+00 e 0 0 0 0 #QU 0.79 #SUP 0.79 634 21.788 8.082 0.826 3 U 9.57E+06 0.00E+00 e 0 0 0 0 #QU 0.294 #SUP 0.29 635 65.172 3.363 3.376 3 U 9.23E+06 0.00E+00 e 0 0 0 0 #QU 0.983 #SUP 0.98 636 22.798 8.748 1.07 3 U 9.17E+06 0.00E+00 e 0 0 0 0 #QU 0.674 #SUP 0.67 637 24.384 2.586 0.99 4 U 9.16E+06 0.00E+00 e 0 0 0 0 #QU 0.003 638 14.267 1.095 0.423 3 U 9.00E+06 0.00E+00 e 0 0 0 0 #QU 0.968 #SUP 0.97 639 14.372 1.777 0.42 3 U 8.99E+06 0.00E+00 e 0 0 0 0 #QU 0.375 #SUP 0.73 640 41.474 3.822 1.49 3 U 8.96E+06 0.00E+00 e 0 0 0 0 #QU 0.733 #SUP 0.73 641 24.384 7.159 0.989 3 U 8.87E+06 0.00E+00 e 0 0 0 0 #QU 0.484 #SUP 0.48 642 24.853 8.509 1.364 3 U 8.79E+06 0.00E+00 e 0 0 0 0 #QU 0.664 #SUP 0.93 643 37.095 10.453 2.421 4 U 8.61E+06 0.00E+00 e 0 0 0 0 644 21.674 7.432 1.091 3 U 8.59E+06 0.00E+00 e 0 0 0 0 #QU 0.999 #SUP 1 645 16.418 3.35 0.074 3 U 8.58E+06 0.00E+00 e 0 0 0 0 #QU 0.927 #SUP 0.93 646 61.744 3.206 4.055 3 U 8.53E+06 0.00E+00 e 0 0 0 0 #QU 0.485 #SUP 0.48 647 45.348 1.889 3.89 3 U 8.52E+06 0.00E+00 e 0 0 0 0 #QU 0.549 #SUP 0.75 648 63.946 8.263 3.854 3 U 8.46E+06 0.00E+00 e 0 0 0 0 #QU 0.274 #SUP 0.72 649 27.465 4.196 1.264 3 U 8.06E+06 0.00E+00 e 0 0 0 0 #QU 0.955 #SUP 0.96 650 24.853 8.236 1.366 3 U 8.05E+06 0.00E+00 e 0 0 0 0 #QU 0.913 #SUP 0.91 651 67.532 3.147 3.166 3 U 8.04E+06 0.00E+00 e 0 0 0 0 #QU 0.945 #SUP 0.94 652 65.172 0.058 3.373 3 U 7.86E+06 0.00E+00 e 0 0 0 0 #QU 0.954 #SUP 0.95 653 29.787 4.165 2.18 3 U 7.75E+06 0.00E+00 e 0 0 0 0 #QU 0.613 #SUP 0.73 654 38.637 7.696 2.756 4 U 7.74E+06 0.00E+00 e 0 0 0 0 655 13.887 8.371 0.793 3 U 7.67E+06 0.00E+00 e 0 0 0 0 #QU 0.893 #SUP 0.89 656 41.28 4.15 1.633 4 U 7.63E+06 0.00E+00 e 0 0 0 0 #QU 0.016 657 53.955 1.563 2.901 4 U 7.61E+06 0.00E+00 e 0 0 0 0 658 45.348 1.316 3.876 3 U 7.60E+06 0.00E+00 e 0 0 0 0 #QU 0.535 #SUP 0.78 659 13.9 1.846 0.923 4 U 7.59E+06 0.00E+00 e 0 0 0 0 660 36.726 7.986 2.162 3 U 7.56E+06 0.00E+00 e 0 0 0 0 #QU 0.611 #SUP 0.61 661 14.372 7.294 0.42 3 U 7.44E+06 0.00E+00 e 0 0 0 0 #QU 0.899 #SUP 0.99 662 14.372 8.504 0.42 3 U 6.97E+06 0.00E+00 e 0 0 0 0 #QU 0.989 #SUP 0.99 663 14.372 3.357 0.42 3 U 6.81E+06 0.00E+00 e 0 0 0 0 #QU 0.976 #SUP 0.98 664 22.774 8.027 1.253 3 U 6.79E+06 0.00E+00 e 0 0 0 0 #QU 0.695 #SUP 0.69 665 58.305 1.392 3.681 3 U 6.48E+06 0.00E+00 e 0 0 0 0 #QU 0.869 #SUP 0.87 666 27.169 3.464 1.726 4 U 6.26E+06 0.00E+00 e 0 0 0 0 667 24.384 4.271 0.989 4 U 6.21E+06 0.00E+00 e 0 0 0 0 #QU 0.015 668 22.774 7.76 1.255 3 U 6.09E+06 0.00E+00 e 0 0 0 0 #QU 0.749 #SUP 0.75 669 21.667 7.743 1.133 3 U 5.82E+06 0.00E+00 e 0 0 0 0 #QU 0.998 #SUP 1 670 20.372 10.244 0.896 4 U 5.81E+06 0.00E+00 e 0 0 0 0 671 33.853 6.848 2.252 3 U 5.59E+06 0.00E+00 e 0 0 0 0 #QU 0.723 #SUP 0.72 672 58.305 1.622 3.681 3 U 5.51E+06 0.00E+00 e 0 0 0 0 #QU 0.978 #SUP 0.98 673 14.372 4.088 0.423 3 U 5.46E+06 0.00E+00 e 0 0 0 0 #QU 0.344 #SUP 0.34 674 13.887 6.805 0.791 3 U 5.36E+06 0.00E+00 e 0 0 0 0 #QU 0.957 #SUP 0.96 675 14.372 3.664 0.423 3 U 5.33E+06 0.00E+00 e 0 0 0 0 #QU 0.952 #SUP 0.95 676 38.637 4.253 2.759 4 U 5.02E+06 0.00E+00 e 0 0 0 0 #QU 0.006 677 16.308 3.675 0.07 3 U 4.78E+06 0.00E+00 e 0 0 0 0 #QU 0.995 #SUP 0.99 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . aliased 9803.922 Hz . . . 4.913 . . 30986 2 2 . . C 13 C-aliphatic . aliased 13192.612 Hz . . . 41.87 . . 30986 2 3 . . H 1 H . aliased 9803.922 Hz . . . 4.913 . . 30986 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30986 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; #Number of dimensions 3 #FORMAT xeasy3D #INAME 1 N #INAME 2 h #INAME 3 H #CYANAFORMAT NhH 1 122.232 4.388 8.325 3 U 9.52E+07 0.00E+00 e 0 0 0 0 #QU 0.481 #SUP 0.48 2 116.029 3.962 9.108 3 U 5.86E+06 0.00E+00 e 0 0 0 0 #QU 0.999 #SUP 1 3 116.029 9.11 9.111 3 U 3.74E+07 0.00E+00 e 0 0 0 0 #QU 0.999 #SUP 1 4 119.814 8.474 8.476 3 U 1.08E+08 0.00E+00 e 0 0 0 0 #QU 0.983 #SUP 1 5 121.472 8.45 8.445 3 U 2.24E+08 0.00E+00 e 0 0 0 0 #QU 0.993 #SUP 1 6 122.232 8.334 8.331 3 U 4.96E+08 0.00E+00 e 0 0 0 0 #QU 0.433 #SUP 1 7 119.595 8.491 8.49 3 U 4.80E+07 0.00E+00 e 0 0 0 0 #QU 0.864 #SUP 1 8 123.924 8.259 8.25 3 U 8.38E+08 0.00E+00 e 0 0 0 0 #QU 0.767 #SUP 0.99 9 123.924 2.749 8.244 3 U 1.14E+07 0.00E+00 e 0 0 0 0 #QU 0.937 #SUP 0.97 10 123.924 1.546 8.244 3 U 1.08E+08 0.00E+00 e 0 0 0 0 #QU 0.363 #SUP 0.36 11 123.924 0.903 8.244 3 U 2.87E+07 0.00E+00 e 0 0 0 0 #QU 0.493 #SUP 0.49 12 122.172 1.724 8.486 3 U 6.91E+07 0.00E+00 e 0 0 0 0 #QU 0.724 #SUP 0.72 13 122.172 1.45 8.486 3 U 1.17E+07 0.00E+00 e 0 0 0 0 #QU 0.893 #SUP 0.89 14 122.172 4.356 8.484 3 U 1.47E+08 0.00E+00 e 0 0 0 0 #QU 0.42 #SUP 0.42 15 122.172 8.471 8.484 3 U 6.08E+08 0.00E+00 e 0 0 0 0 #QU 0.954 #SUP 0.98 16 123.261 8.218 8.217 3 U 5.11E+08 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 17 123.261 8.471 8.217 3 U 1.66E+07 0.00E+00 e 0 0 0 0 #QU 0.956 #SUP 0.96 18 123.261 4.226 8.217 3 U 1.76E+08 0.00E+00 e 0 0 0 0 #QU 0.824 #SUP 0.82 19 123.261 4.41 8.217 3 U 3.09E+07 0.00E+00 e 0 0 0 0 #QU 0.882 #SUP 0.88 20 123.261 2.038 8.217 3 U 7.45E+07 0.00E+00 e 0 0 0 0 #QU 0.882 #SUP 0.88 21 123.261 1.737 8.217 3 U 3.04E+07 0.00E+00 e 0 0 0 0 #QU 0.275 #SUP 0.28 22 123.261 1.655 8.215 3 U 1.71E+07 0.00E+00 e 0 0 0 0 #QU 0.991 #SUP 0.99 23 123.261 1.361 8.217 3 U 8.26E+06 0.00E+00 e 0 0 0 0 #QU 0.95 #SUP 0.95 24 122.255 1.833 8.326 3 U 6.00E+07 0.00E+00 e 0 0 0 0 #QU 0.817 #SUP 0.82 25 122.255 1.744 8.326 3 U 6.15E+07 0.00E+00 e 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0.00E+00 e 0 0 0 0 #QU 0.479 #SUP 0.98 175 119.393 4.171 7.84 3 U 4.78E+06 0.00E+00 e 0 0 0 0 #QU 0.72 #SUP 0.72 176 119.393 1.661 7.843 3 U 6.87E+06 0.00E+00 e 0 0 0 0 #QU 0.712 #SUP 0.89 177 120.331 2.209 7.904 3 U 2.07E+07 0.00E+00 e 0 0 0 0 #QU 0.641 #SUP 0.9 178 120.331 1.915 7.904 3 U 1.11E+07 0.00E+00 e 0 0 0 0 #QU 0.595 #SUP 0.6 179 120.331 7.89 7.902 3 U 7.50E+07 0.00E+00 e 0 0 0 0 #QU 0.992 #SUP 0.99 180 120.639 8.512 8.516 3 U 8.47E+07 0.00E+00 e 0 0 0 0 #QU 0.991 #SUP 0.99 181 120.639 1.375 8.507 3 U 8.86E+06 0.00E+00 e 0 0 0 0 #QU 0.613 #SUP 0.61 182 120.639 0.89 8.507 3 U 3.98E+06 0.00E+00 e 0 0 0 0 #QU 0.86 #SUP 0.86 183 121.43 8.428 8.454 3 U 2.36E+08 0.00E+00 e 0 0 0 0 #QU 0.93 #SUP 1 184 121.43 8.1 8.461 3 U 1.00E+07 0.00E+00 e 0 0 0 0 #QU 0.79 #SUP 0.79 185 118.334 8.611 8.607 3 U 2.24E+07 0.00E+00 e 0 0 0 0 #QU 0.982 #SUP 0.98 186 118.334 8.248 8.607 3 U 6.16E+06 0.00E+00 e 0 0 0 0 #QU 0.866 #SUP 0.87 187 118.334 2.185 8.604 4 U 2.70E+06 0.00E+00 e 0 0 0 0 #QU 0.01 188 118.948 3.217 8.262 3 U 1.95E+07 0.00E+00 e 0 0 0 0 #QU 0.91 #SUP 0.91 189 118.948 4.202 8.258 3 U 3.86E+06 0.00E+00 e 0 0 0 0 #QU 0.654 #SUP 0.65 190 118.948 4.359 8.259 3 U 1.04E+07 0.00E+00 e 0 0 0 0 #QU 0.907 #SUP 0.91 191 118.948 7.825 8.256 3 U 1.08E+07 0.00E+00 e 0 0 0 0 #QU 0.97 #SUP 0.97 192 118.948 8.248 8.258 3 U 1.05E+08 0.00E+00 e 0 0 0 0 #QU 0.98 #SUP 0.98 193 118.948 8.577 8.259 3 U 1.12E+07 0.00E+00 e 0 0 0 0 #QU 0.575 #SUP 0.57 194 106.734 7.825 7.817 3 U 2.59E+07 0.00E+00 e 0 0 0 0 #QU 0.992 #SUP 0.99 195 106.734 8.248 7.816 3 U 9.96E+06 0.00E+00 e 0 0 0 0 #QU 0.975 #SUP 0.98 196 106.734 4.502 7.817 3 U 3.41E+06 0.00E+00 e 0 0 0 0 #QU 0.689 #SUP 0.69 197 106.734 4.133 7.822 3 U 2.16E+06 0.00E+00 e 0 0 0 0 #QU 0.858 #SUP 0.99 198 106.734 3.245 7.822 3 U 9.30E+06 0.00E+00 e 0 0 0 0 #QU 0.832 #SUP 0.83 199 119.326 4.14 7.509 3 U 6.13E+06 0.00E+00 e 0 0 0 0 #QU 0.375 #SUP 1 200 119.326 7.503 7.507 3 U 4.46E+07 0.00E+00 e 0 0 0 0 #QU 0.35 #SUP 1 201 119.326 7.797 7.509 3 U 8.24E+06 0.00E+00 e 0 0 0 0 #QU 0.804 #SUP 0.8 202 120.291 8.011 8.024 3 U 9.67E+07 0.00E+00 e 0 0 0 0 #QU 0.937 #SUP 0.94 203 120.345 7.497 8.025 3 U 7.06E+06 0.00E+00 e 0 0 0 0 #QU 0.73 #SUP 0.73 204 120.345 4.55 8.028 3 U 9.68E+06 0.00E+00 e 0 0 0 0 #QU 0.854 #SUP 0.85 205 120.345 4.297 8.027 3 U 1.29E+07 0.00E+00 e 0 0 0 0 #QU 0.838 #SUP 0.84 206 120.345 2.301 8.03 3 U 1.06E+07 0.00E+00 e 0 0 0 0 #QU 0.83 #SUP 0.83 207 116.223 4.332 8.431 3 U 6.44E+07 0.00E+00 e 0 0 0 0 #QU 0.416 #SUP 1 208 116.223 2.322 8.431 3 U 7.87E+06 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 209 116.223 2.014 8.431 3 U 1.55E+07 0.00E+00 e 0 0 0 0 #QU 0.698 #SUP 0.7 210 116.223 1.194 8.432 3 U 1.12E+07 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 211 116.223 8.03 8.429 3 U 4.65E+06 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 212 116.223 8.426 8.429 3 U 2.27E+08 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 213 125.12 8.454 8.457 3 U 6.82E+08 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 214 125.12 4.332 8.458 3 U 1.34E+08 0.00E+00 e 0 0 0 0 #QU 0.544 #SUP 0.86 215 125.12 4.168 8.458 3 U 2.40E+07 0.00E+00 e 0 0 0 0 #QU 0.992 #SUP 0.99 216 125.12 1.59 8.457 3 U 1.19E+08 0.00E+00 e 0 0 0 0 #QU 0.771 #SUP 0.77 217 125.12 1.194 8.457 3 U 2.13E+07 0.00E+00 e 0 0 0 0 #QU 0.967 #SUP 0.97 218 125.093 0.88 8.457 3 U 1.20E+07 0.00E+00 e 0 0 0 0 #QU 0.937 #SUP 0.97 219 122.061 2.686 8.511 3 U 2.59E+07 0.00E+00 e 0 0 0 0 #QU 0.638 #SUP 0.64 220 122.061 1.565 8.512 3 U 3.83E+07 0.00E+00 e 0 0 0 0 #QU 0.586 #SUP 0.7 221 122.061 0.837 8.513 3 U 1.65E+07 0.00E+00 e 0 0 0 0 #QU 0.619 #SUP 0.62 222 122.061 4.364 8.511 3 U 1.34E+08 0.00E+00 e 0 0 0 0 #QU 0.622 #SUP 0.62 223 122.061 8.493 8.513 3 U 5.46E+08 0.00E+00 e 0 0 0 0 #QU 0.791 #SUP 0.99 224 116.071 8.286 8.308 3 U 2.78E+08 0.00E+00 e 0 0 0 0 #QU 0.895 #SUP 0.9 225 116.071 8.505 8.309 3 U 1.61E+07 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 226 116.071 4.602 8.309 3 U 5.12E+07 0.00E+00 e 0 0 0 0 #QU 0.63 #SUP 0.63 227 116.071 4.362 8.308 3 U 1.10E+07 0.00E+00 e 0 0 0 0 #QU 0.939 #SUP 0.94 228 116.071 3.809 8.311 3 U 1.83E+07 0.00E+00 e 0 0 0 0 #QU 0.558 #SUP 0.56 229 116.071 2.64 8.309 3 U 1.02E+07 0.00E+00 e 0 0 0 0 #QU 0.972 #SUP 0.97 230 116.071 1.546 8.314 3 U 5.24E+06 0.00E+00 e 0 0 0 0 #QU 0.347 #SUP 0.35 231 122.728 4.356 8.451 4 U 1.71E+08 0.00E+00 e 0 0 0 0 232 122.728 3.829 8.451 3 U 2.02E+07 0.00E+00 e 0 0 0 0 #QU 0.592 #SUP 0.99 233 122.728 2.633 8.452 3 U 6.04E+07 0.00E+00 e 0 0 0 0 #QU 0.701 #SUP 0.7 234 122.728 0.842 8.451 3 U 1.12E+07 0.00E+00 e 0 0 0 0 #QU 0.34 #SUP 0.72 235 122.728 8.43 8.452 3 U 1.61E+09 0.00E+00 e 0 0 0 0 #QU 0.882 #SUP 0.88 236 115.926 8.225 8.229 3 U 8.84E+08 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 237 115.926 8.477 8.227 3 U 2.39E+07 0.00E+00 e 0 0 0 0 #QU 0.739 #SUP 0.74 238 115.926 4.362 8.226 3 U 1.35E+07 0.00E+00 e 0 0 0 0 #QU 0.809 #SUP 0.81 239 115.926 3.822 8.229 3 U 4.01E+07 0.00E+00 e 0 0 0 0 #QU 0.349 #SUP 0.97 240 122.758 4.403 8.527 3 U 1.24E+08 0.00E+00 e 0 0 0 0 #QU 0.716 #SUP 0.72 241 122.758 4.28 8.528 3 U 4.98E+07 0.00E+00 e 0 0 0 0 #QU 0.967 #SUP 0.97 242 122.758 3.829 8.53 3 U 2.55E+07 0.00E+00 e 0 0 0 0 #QU 0.805 #SUP 0.8 243 122.758 2.223 8.53 3 U 3.29E+07 0.00E+00 e 0 0 0 0 #QU 0.641 #SUP 0.64 244 122.758 1.867 8.53 3 U 7.15E+07 0.00E+00 e 0 0 0 0 #QU 0.642 #SUP 0.64 245 122.758 8.518 8.53 3 U 1.54E+09 0.00E+00 e 0 0 0 0 #QU 0.992 #SUP 0.99 246 121.739 8.375 8.379 3 U 2.61E+09 0.00E+00 e 0 0 0 0 #QU 1 #SUP 1 247 121.739 2.51 8.378 3 U 5.49E+07 0.00E+00 e 0 0 0 0 #QU 0.312 #SUP 0.31 248 121.739 2.059 8.378 3 U 2.04E+07 0.00E+00 e 0 0 0 0 #QU 0.562 #SUP 0.56 249 126.014 2.708 7.987 3 U 1.41E+07 0.00E+00 e 0 0 0 0 #QU 0.604 #SUP 0.6 250 126.014 2.12 7.983 3 U 5.77E+06 0.00E+00 e 0 0 0 0 #QU 0.989 #SUP 0.99 251 126.014 1.963 7.983 3 U 2.12E+07 0.00E+00 e 0 0 0 0 #QU 0.895 #SUP 0.9 252 126.014 1.833 7.983 3 U 4.68E+07 0.00E+00 e 0 0 0 0 #QU 0.785 #SUP 0.79 253 126.014 4.021 7.986 3 U 1.80E+07 0.00E+00 e 0 0 0 0 #QU 0.768 #SUP 0.77 254 126.014 7.985 7.987 3 U 4.18E+09 0.00E+00 e 0 0 0 0 #QU 0.999 #SUP 1 255 121.319 4.217 8.441 3 U 9.66E+06 0.00E+00 e 0 0 0 0 #QU 0.59 #SUP 0.59 256 122.232 2.242 8.325 3 U 1.80E+07 0.00E+00 e 0 0 0 0 #QU 0.586 #SUP 0.59 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic . aliased 9803.922 Hz . . . 4.914 . . 30986 3 2 . . C 13 C-aromatic . aliased 4930.966 Hz . . . 128.856 . . 30986 3 3 . . H 1 H . aliased 9803.922 Hz . . . 4.914 . . 30986 3 stop_ save_