data_34036 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34036 _Entry.Title ; Spatial structure of the lentil lipid transfer protein in complex with anionic lysolipid LPPG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-17 _Entry.Accession_date 2016-08-17 _Entry.Last_release_date 2017-06-19 _Entry.Original_release_date 2017-06-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Mineev K. S. . . 34036 2 Z. Shenkarev Z. O. . . 34036 3 A. Arseniev A. S. . . 34036 4 D. Melnikova D. N. . . 34036 5 E. Finkina E. I. . . 34036 6 T. Ovchinnikova T. V. . . 34036 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'LIPID TRANSPORT' . 34036 'STRUCTURE FROM CYANA 3.0' . 34036 'lipid transfer' . 34036 'plant defense peptide lipid transfer protein lens culinaris complex with lipid' . 34036 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34036 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 362 34036 '15N chemical shifts' 97 34036 '1H chemical shifts' 616 34036 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-06-22 . original BMRB . 34036 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LQV 'BMRB Entry Tracking System' 34036 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34036 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.6b01079 _Citation.PubMed_ID 28266846 _Citation.Full_citation . _Citation.Title ; Ligand Binding Properties of the Lentil Lipid Transfer Protein: Molecular Insight into the Possible Mechanism of Lipid Uptake. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 12 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD 0033 _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 1785 _Citation.Page_last 1796 _Citation.Year 2017 _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 Z. Shenkarev Z. O. . . 34036 1 2 D. Melnikova D. N. . . 34036 1 3 E. Finkina E. I. . . 34036 1 4 S. Sukhanov S. V. . . 34036 1 5 I. Boldyrev I. A. . . 34036 1 6 A. Gizatullina A. K. . . 34036 1 7 K. Mineev K. S. . . 34036 1 8 A. Arseniev A. S. . . 34036 1 9 T. Ovchinnikova T. V. . . 34036 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34036 _Assembly.ID 1 _Assembly.Name 'Non-specific lipid-transfer protein 2' _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 entity_1 1 $entity_1 A A yes . . . . . . 34036 1 2 entity_PGM 2 $entity_PGM B A no . . . . . . 34036 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34036 _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 ; AISCGAVTSDLSPCLTYLTG GPGPSPQCCGGVKKLLAAAN TTPDRQAACNCLKSAAGSIT KLNTNNAAALPGKCGVNIPY KISTTTNCNTVKF ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9299.694 _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 LTP2 na 34036 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 . ALA . 34036 1 2 . ILE . 34036 1 3 . SER . 34036 1 4 . CYS . 34036 1 5 . GLY . 34036 1 6 . ALA . 34036 1 7 . VAL . 34036 1 8 . THR . 34036 1 9 . SER . 34036 1 10 . ASP . 34036 1 11 . LEU . 34036 1 12 . SER . 34036 1 13 . PRO . 34036 1 14 . CYS . 34036 1 15 . LEU . 34036 1 16 . THR . 34036 1 17 . TYR . 34036 1 18 . LEU . 34036 1 19 . THR . 34036 1 20 . GLY . 34036 1 21 . GLY . 34036 1 22 . PRO . 34036 1 23 . GLY . 34036 1 24 . PRO . 34036 1 25 . SER . 34036 1 26 . PRO . 34036 1 27 . GLN . 34036 1 28 . CYS . 34036 1 29 . CYS . 34036 1 30 . GLY . 34036 1 31 . GLY . 34036 1 32 . VAL . 34036 1 33 . LYS . 34036 1 34 . LYS . 34036 1 35 . LEU . 34036 1 36 . LEU . 34036 1 37 . ALA . 34036 1 38 . ALA . 34036 1 39 . ALA . 34036 1 40 . ASN . 34036 1 41 . THR . 34036 1 42 . THR . 34036 1 43 . PRO . 34036 1 44 . ASP . 34036 1 45 . ARG . 34036 1 46 . GLN . 34036 1 47 . ALA . 34036 1 48 . ALA . 34036 1 49 . CYS . 34036 1 50 . ASN . 34036 1 51 . CYS . 34036 1 52 . LEU . 34036 1 53 . LYS . 34036 1 54 . SER . 34036 1 55 . ALA . 34036 1 56 . ALA . 34036 1 57 . GLY . 34036 1 58 . SER . 34036 1 59 . ILE . 34036 1 60 . THR . 34036 1 61 . LYS . 34036 1 62 . LEU . 34036 1 63 . ASN . 34036 1 64 . THR . 34036 1 65 . ASN . 34036 1 66 . ASN . 34036 1 67 . ALA . 34036 1 68 . ALA . 34036 1 69 . ALA . 34036 1 70 . LEU . 34036 1 71 . PRO . 34036 1 72 . GLY . 34036 1 73 . LYS . 34036 1 74 . CYS . 34036 1 75 . GLY . 34036 1 76 . VAL . 34036 1 77 . ASN . 34036 1 78 . ILE . 34036 1 79 . PRO . 34036 1 80 . TYR . 34036 1 81 . LYS . 34036 1 82 . ILE . 34036 1 83 . SER . 34036 1 84 . THR . 34036 1 85 . THR . 34036 1 86 . THR . 34036 1 87 . ASN . 34036 1 88 . CYS . 34036 1 89 . ASN . 34036 1 90 . THR . 34036 1 91 . VAL . 34036 1 92 . LYS . 34036 1 93 . PHE . 34036 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 34036 1 . ILE 2 2 34036 1 . SER 3 3 34036 1 . CYS 4 4 34036 1 . GLY 5 5 34036 1 . ALA 6 6 34036 1 . VAL 7 7 34036 1 . THR 8 8 34036 1 . SER 9 9 34036 1 . ASP 10 10 34036 1 . LEU 11 11 34036 1 . SER 12 12 34036 1 . PRO 13 13 34036 1 . CYS 14 14 34036 1 . LEU 15 15 34036 1 . THR 16 16 34036 1 . TYR 17 17 34036 1 . LEU 18 18 34036 1 . THR 19 19 34036 1 . GLY 20 20 34036 1 . GLY 21 21 34036 1 . PRO 22 22 34036 1 . GLY 23 23 34036 1 . PRO 24 24 34036 1 . SER 25 25 34036 1 . PRO 26 26 34036 1 . GLN 27 27 34036 1 . CYS 28 28 34036 1 . CYS 29 29 34036 1 . GLY 30 30 34036 1 . GLY 31 31 34036 1 . VAL 32 32 34036 1 . LYS 33 33 34036 1 . LYS 34 34 34036 1 . LEU 35 35 34036 1 . LEU 36 36 34036 1 . ALA 37 37 34036 1 . ALA 38 38 34036 1 . ALA 39 39 34036 1 . ASN 40 40 34036 1 . THR 41 41 34036 1 . THR 42 42 34036 1 . PRO 43 43 34036 1 . ASP 44 44 34036 1 . ARG 45 45 34036 1 . GLN 46 46 34036 1 . ALA 47 47 34036 1 . ALA 48 48 34036 1 . CYS 49 49 34036 1 . ASN 50 50 34036 1 . CYS 51 51 34036 1 . LEU 52 52 34036 1 . LYS 53 53 34036 1 . SER 54 54 34036 1 . ALA 55 55 34036 1 . ALA 56 56 34036 1 . GLY 57 57 34036 1 . SER 58 58 34036 1 . ILE 59 59 34036 1 . THR 60 60 34036 1 . LYS 61 61 34036 1 . LEU 62 62 34036 1 . ASN 63 63 34036 1 . THR 64 64 34036 1 . ASN 65 65 34036 1 . ASN 66 66 34036 1 . ALA 67 67 34036 1 . ALA 68 68 34036 1 . ALA 69 69 34036 1 . LEU 70 70 34036 1 . PRO 71 71 34036 1 . GLY 72 72 34036 1 . LYS 73 73 34036 1 . CYS 74 74 34036 1 . GLY 75 75 34036 1 . VAL 76 76 34036 1 . ASN 77 77 34036 1 . ILE 78 78 34036 1 . PRO 79 79 34036 1 . TYR 80 80 34036 1 . LYS 81 81 34036 1 . ILE 82 82 34036 1 . SER 83 83 34036 1 . THR 84 84 34036 1 . THR 85 85 34036 1 . THR 86 86 34036 1 . ASN 87 87 34036 1 . CYS 88 88 34036 1 . ASN 89 89 34036 1 . THR 90 90 34036 1 . VAL 91 91 34036 1 . LYS 92 92 34036 1 . PHE 93 93 34036 1 stop_ save_ save_entity_PGM _Entity.Sf_category entity _Entity.Sf_framecode entity_PGM _Entity.Entry_ID 34036 _Entity.ID 2 _Entity.BMRB_code PGM _Entity.Name entity_PGM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PGM _Entity.Nonpolymer_comp_label $chem_comp_PGM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 483.553 _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 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)] BMRB 34036 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)] BMRB 34036 2 PGM 'Three letter code' 34036 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PGM $chem_comp_PGM 34036 2 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 34036 _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 . 3864 organism . 'Lens culinaris' Lentil . . Eukaryota Viridiplantae Lens culinaris . . . . . . . . . . . . . 34036 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 34036 _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' . . 562 Escherichia coli . . . . . . . . . . 34036 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PGM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PGM _Chem_comp.Entry_ID 34036 _Chem_comp.ID PGM _Chem_comp.Provenance PDB _Chem_comp.Name 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)] _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PGM _Chem_comp.PDB_code PGM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PGM _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms LYSOPHOSPHATIDYLGLYCEROL _Chem_comp.Formal_charge -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C22 H44 O9 P' _Chem_comp.Formula_weight 483.553 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1N89 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BVJSKAUUFXBDOB-SFTDATJTSA-M InChIKey InChI 1.03 34036 PGM CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)O SMILES 'OpenEye OEToolkits' 1.7.5 34036 PGM CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.5 34036 PGM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO SMILES_CANONICAL CACTVS 3.385 34036 PGM CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO SMILES CACTVS 3.385 34036 PGM ; InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1 ; InChI InChI 1.03 34036 PGM O=C(OCC(O)COP([O-])(=O)OCC(O)CO)CCCCCCCCCCCCCCC SMILES ACDLabs 10.04 34036 PGM 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)-2,3-dihydroxypropyl (2S)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphate' 'SYSTEMATIC NAME' ACDLabs 10.04 34036 PGM '[(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxy-propyl] phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34036 PGM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -4.626 . -8.785 . 15.980 . -12.983 -0.907 -0.135 1 . 34036 PGM O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -5.901 . -9.368 . 16.088 . -13.719 -2.115 -0.340 2 . 34036 PGM C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -4.514 . -8.115 . 14.682 . -11.494 -1.233 -0.008 3 . 34036 PGM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -3.192 . -8.229 . 14.219 . -11.276 -2.013 1.169 4 . 34036 PGM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -4.872 . -6.697 . 14.765 . -10.694 0.068 0.087 5 . 34036 PGM O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -4.453 . -6.052 . 13.554 . -9.297 -0.231 0.089 6 . 34036 PGM P5 P5 P5 P5 . P . . N 0 . . . 1 no no . . . . -5.571 . -5.662 . 12.472 . -8.157 0.902 0.177 7 . 34036 PGM O5A O5A O5A O5A . O . . N 0 . . . 1 no no . . . . -6.138 . -6.899 . 11.889 . -8.365 1.932 -0.956 8 . 34036 PGM O5B O5B O5B O5B . O . . N -1 . . . 1 no no . . . . -6.506 . -4.698 . 13.091 . -8.247 1.617 1.545 9 . 34036 PGM O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -4.771 . -4.895 . 11.317 . -6.707 0.220 0.023 10 . 34036 PGM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -5.517 . -4.403 . 10.127 . -5.495 0.973 -0.045 11 . 34036 PGM C8 C8 C8 C8 . C . . S 0 . . . 1 no no . . . . -4.674 . -4.071 . 8.976 . -4.308 0.019 -0.190 12 . 34036 PGM O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -4.502 . -5.067 . 7.998 . -4.398 -0.666 -1.441 13 . 34036 PGM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -5.092 . -2.849 . 8.336 . -3.003 0.816 -0.138 14 . 34036 PGM OQ1 OQ1 OQ1 OQ1 . O . . N 0 . . . 1 no no . . . . -4.809 . -0.014 . 7.540 . -0.521 1.644 -0.065 15 . 34036 PGM OQ2 OQ2 OQ2 OQ2 . O . . N 0 . . . 1 no no . . . . -3.987 . -1.843 . 8.332 . -1.876 -0.100 -0.156 16 . 34036 PGM CA CA CA CA . C . . N 0 . . . 1 no no . . . . -3.983 . -0.990 . 7.498 . -0.649 0.444 -0.115 17 . 34036 PGM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.954 . -0.905 . 6.454 . 0.568 -0.444 -0.131 18 . 34036 PGM CC CC CC CC . C . . N 0 . . . 1 no no . . . . -3.420 . -1.153 . 5.044 . 1.830 0.420 -0.076 19 . 34036 PGM CD CD CD CD . C . . N 0 . . . 1 no no . . . . -2.357 . -1.659 . 4.109 . 3.066 -0.481 -0.093 20 . 34036 PGM CE CE CE CE . C . . N 0 . . . 1 no no . . . . -1.918 . -0.659 . 3.082 . 4.328 0.383 -0.038 21 . 34036 PGM CF CF CF CF . C . . N 0 . . . 1 no no . . . . -0.482 . -0.244 . 3.200 . 5.564 -0.518 -0.054 22 . 34036 PGM CG CG CG CG . C . . N 0 . . . 1 no no . . . . 0.086 . 0.397 . 1.967 . 6.826 0.346 0.000 23 . 34036 PGM CH CH CH CH . C . . N 0 . . . 1 no no . . . . 1.294 . 1.244 . 2.191 . 8.062 -0.555 -0.016 24 . 34036 PGM CI CI CI CI . C . . N 0 . . . 1 no no . . . . 2.108 . 1.523 . 0.971 . 9.324 0.310 0.039 25 . 34036 PGM CJ CJ CJ CJ . C . . N 0 . . . 1 no no . . . . 2.257 . 2.970 . 0.637 . 10.560 -0.591 0.022 26 . 34036 PGM CK CK CK CK . C . . N 0 . . . 1 no no . . . . 1.510 . 3.430 . -0.572 . 11.822 0.273 0.077 27 . 34036 PGM CL CL CL CL . C . . N 0 . . . 1 no no . . . . 1.860 . 4.805 . -1.053 . 13.058 -0.628 0.061 28 . 34036 PGM CM CM CM CM . C . . N 0 . . . 1 no no . . . . 0.805 . 5.484 . -1.866 . 14.319 0.236 0.115 29 . 34036 PGM CN CN CN CN . C . . N 0 . . . 1 no no . . . . 1.102 . 5.599 . -3.327 . 15.556 -0.665 0.099 30 . 34036 PGM CO CO CO CO . C . . N 0 . . . 1 no no . . . . 0.893 . 6.958 . -3.914 . 16.817 0.199 0.154 31 . 34036 PGM CP CP CP CP . C . . N 0 . . . 1 no no . . . . 2.061 . 7.481 . -4.697 . 18.054 -0.702 0.137 32 . 34036 PGM HC11 HC11 HC11 1HC1 . H . . N 0 . . . 0 no no . . . . -4.398 . -8.101 . 16.831 . -13.138 -0.239 -0.982 33 . 34036 PGM HC12 HC12 HC12 2HC1 . H . . N 0 . . . 0 no no . . . . -3.806 . -9.522 . 16.148 . -13.329 -0.422 0.778 34 . 34036 PGM HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.973 . -9.802 . 16.929 . -14.673 -1.984 -0.430 35 . 34036 PGM HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . -5.225 . -8.607 . 13.978 . -11.169 -1.796 -0.882 36 . 34036 PGM HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -3.119 . -7.794 . 13.377 . -11.542 -1.573 1.988 37 . 34036 PGM HC31 HC31 HC31 1HC3 . H . . N 0 . . . 0 no no . . . . -5.954 . -6.540 . 14.981 . -10.929 0.702 -0.768 38 . 34036 PGM HC32 HC32 HC32 2HC3 . H . . N 0 . . . 0 no no . . . . -4.461 . -6.204 . 15.677 . -10.955 0.589 1.008 39 . 34036 PGM HC71 HC71 HC71 1HC7 . H . . N 0 . . . 0 no no . . . . -6.304 . -5.135 . 9.832 . -5.531 1.642 -0.905 40 . 34036 PGM HC72 HC72 HC72 2HC7 . H . . N 0 . . . 0 no no . . . . -6.157 . -3.533 . 10.402 . -5.380 1.560 0.867 41 . 34036 PGM HC8 HC8 HC8 HC8 . H . . N 0 . . . 1 no no . . . . -3.672 . -3.953 . 9.452 . -4.324 -0.707 0.623 42 . 34036 PGM HO8 HO8 HO8 HO8 . H . . N 0 . . . 1 no no . . . . -3.955 . -4.851 . 7.251 . -4.390 -0.081 -2.211 43 . 34036 PGM HC91 HC91 HC91 1HC9 . H . . N 0 . . . 0 no no . . . . -5.482 . -3.035 . 7.308 . -2.947 1.479 -1.001 44 . 34036 PGM HC92 HC92 HC92 2HC9 . H . . N 0 . . . 0 no no . . . . -6.020 . -2.439 . 8.798 . -2.976 1.407 0.777 45 . 34036 PGM HCB1 HCB1 HCB1 1HCB . H . . N 0 . . . 0 no no . . . . -2.436 . 0.080 . 6.513 . 0.545 -1.108 0.733 46 . 34036 PGM HCB2 HCB2 HCB2 2HCB . H . . N 0 . . . 0 no no . . . . -2.109 . -1.590 . 6.699 . 0.574 -1.037 -1.045 47 . 34036 PGM HCC1 HCC1 HCC1 1HCC . H . . N 0 . . . 0 no no . . . . -4.296 . -1.842 . 5.042 . 1.853 1.084 -0.940 48 . 34036 PGM HCC2 HCC2 HCC2 2HCC . H . . N 0 . . . 0 no no . . . . -3.896 . -0.234 . 4.627 . 1.825 1.013 0.838 49 . 34036 PGM HCD1 HCD1 HCD1 1HCD . H . . N 0 . . . 0 no no . . . . -1.480 . -2.039 . 4.683 . 3.043 -1.145 0.771 50 . 34036 PGM HCD2 HCD2 HCD2 2HCD . H . . N 0 . . . 0 no no . . . . -2.686 . -2.604 . 3.618 . 3.072 -1.074 -1.007 51 . 34036 PGM HCE1 HCE1 HCE1 1HCE . H . . N 0 . . . 0 no no . . . . -2.131 . -1.036 . 2.054 . 4.351 1.048 -0.902 52 . 34036 PGM HCE2 HCE2 HCE2 2HCE . H . . N 0 . . . 0 no no . . . . -2.584 . 0.234 . 3.098 . 4.323 0.976 0.877 53 . 34036 PGM HCF1 HCF1 HCF1 1HCF . H . . N 0 . . . 0 no no . . . . -0.342 . 0.422 . 4.082 . 5.541 -1.182 0.809 54 . 34036 PGM HCF2 HCF2 HCF2 2HCF . H . . N 0 . . . 0 no no . . . . 0.147 . -1.109 . 3.511 . 5.570 -1.111 -0.969 55 . 34036 PGM HCG1 HCG1 HCG1 1HCG . H . . N 0 . . . 0 no no . . . . 0.298 . -0.378 . 1.194 . 6.849 1.011 -0.863 56 . 34036 PGM HCG2 HCG2 HCG2 2HCG . H . . N 0 . . . 0 no no . . . . -0.702 . 0.984 . 1.441 . 6.820 0.939 0.915 57 . 34036 PGM HCH1 HCH1 HCH1 1HCH . H . . N 0 . . . 0 no no . . . . 1.006 . 2.200 . 2.687 . 8.039 -1.219 0.848 58 . 34036 PGM HCH2 HCH2 HCH2 2HCH . H . . N 0 . . . 0 no no . . . . 1.934 . 0.796 . 2.986 . 8.068 -1.148 -0.930 59 . 34036 PGM HCI1 HCI1 HCI1 1HCI . H . . N 0 . . . 0 no no . . . . 3.109 . 1.040 . 1.056 . 9.347 0.974 -0.825 60 . 34036 PGM HCI2 HCI2 HCI2 2HCI . H . . N 0 . . . 0 no no . . . . 1.698 . 0.964 . 0.097 . 9.318 0.903 0.953 61 . 34036 PGM HCJ1 HCJ1 HCJ1 1HCJ . H . . N 0 . . . 0 no no . . . . 1.980 . 3.595 . 1.517 . 10.537 -1.256 0.886 62 . 34036 PGM HCJ2 HCJ2 HCJ2 2HCJ . H . . N 0 . . . 0 no no . . . . 3.336 . 3.230 . 0.540 . 10.565 -1.185 -0.892 63 . 34036 PGM HCK1 HCK1 HCK1 1HCK . H . . N 0 . . . 0 no no . . . . 1.628 . 2.692 . -1.399 . 11.845 0.937 -0.787 64 . 34036 PGM HCK2 HCK2 HCK2 2HCK . H . . N 0 . . . 0 no no . . . . 0.411 . 3.352 . -0.396 . 11.816 0.866 0.992 65 . 34036 PGM HCL1 HCL1 HCL1 1HCL . H . . N 0 . . . 0 no no . . . . 2.153 . 5.449 . -0.191 . 13.035 -1.293 0.925 66 . 34036 PGM HCL2 HCL2 HCL2 2HCL . H . . N 0 . . . 0 no no . . . . 2.821 . 4.780 . -1.616 . 13.063 -1.222 -0.854 67 . 34036 PGM HCM1 HCM1 HCM1 1HCM . H . . N 0 . . . 0 no no . . . . -0.179 . 4.982 . -1.713 . 14.343 0.900 -0.748 68 . 34036 PGM HCM2 HCM2 HCM2 2HCM . H . . N 0 . . . 0 no no . . . . 0.580 . 6.489 . -1.440 . 14.314 0.829 1.030 69 . 34036 PGM HCN1 HCN1 HCN1 1HCN . H . . N 0 . . . 0 no no . . . . 2.138 . 5.245 . -3.536 . 15.533 -1.330 0.963 70 . 34036 PGM HCN2 HCN2 HCN2 2HCN . H . . N 0 . . . 0 no no . . . . 0.517 . 4.840 . -3.898 . 15.561 -1.258 -0.815 71 . 34036 PGM HCO1 HCO1 HCO1 1HCO . H . . N 0 . . . 0 no no . . . . -0.031 . 6.974 . -4.537 . 16.840 0.863 -0.710 72 . 34036 PGM HCO2 HCO2 HCO2 2HCO . H . . N 0 . . . 0 no no . . . . 0.600 . 7.684 . -3.119 . 16.812 0.792 1.068 73 . 34036 PGM HCP1 HCP1 HCP1 1HCP . H . . N 0 . . . 0 no no . . . . 1.905 . 8.494 . -5.134 . 18.059 -1.295 -0.777 74 . 34036 PGM HCP2 HCP2 HCP2 2HCP . H . . N 0 . . . 0 no no . . . . 2.985 . 7.464 . -4.074 . 18.953 -0.087 0.176 75 . 34036 PGM HCP3 HCP3 HCP3 3HCP . H . . N 0 . . . 0 no no . . . . 2.353 . 6.755 . -5.491 . 18.031 -1.367 1.001 76 . 34036 PGM 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 C1 O1 no N 1 . 34036 PGM 2 . SING C1 C2 no N 2 . 34036 PGM 3 . SING C1 HC11 no N 3 . 34036 PGM 4 . SING C1 HC12 no N 4 . 34036 PGM 5 . SING O1 HO1 no N 5 . 34036 PGM 6 . SING C2 O2 no N 6 . 34036 PGM 7 . SING C2 C3 no N 7 . 34036 PGM 8 . SING C2 HC2 no N 8 . 34036 PGM 9 . SING O2 HO2 no N 9 . 34036 PGM 10 . SING C3 O4 no N 10 . 34036 PGM 11 . SING C3 HC31 no N 11 . 34036 PGM 12 . SING C3 HC32 no N 12 . 34036 PGM 13 . SING O4 P5 no N 13 . 34036 PGM 14 . DOUB P5 O5A no N 14 . 34036 PGM 15 . SING P5 O5B no N 15 . 34036 PGM 16 . SING P5 O6 no N 16 . 34036 PGM 17 . SING O6 C7 no N 17 . 34036 PGM 18 . SING C7 C8 no N 18 . 34036 PGM 19 . SING C7 HC71 no N 19 . 34036 PGM 20 . SING C7 HC72 no N 20 . 34036 PGM 21 . SING C8 O8 no N 21 . 34036 PGM 22 . SING C8 C9 no N 22 . 34036 PGM 23 . SING C8 HC8 no N 23 . 34036 PGM 24 . SING O8 HO8 no N 24 . 34036 PGM 25 . SING C9 OQ2 no N 25 . 34036 PGM 26 . SING C9 HC91 no N 26 . 34036 PGM 27 . SING C9 HC92 no N 27 . 34036 PGM 28 . DOUB OQ1 CA no N 28 . 34036 PGM 29 . SING OQ2 CA no N 29 . 34036 PGM 30 . SING CA CB no N 30 . 34036 PGM 31 . SING CB CC no N 31 . 34036 PGM 32 . SING CB HCB1 no N 32 . 34036 PGM 33 . SING CB HCB2 no N 33 . 34036 PGM 34 . SING CC CD no N 34 . 34036 PGM 35 . SING CC HCC1 no N 35 . 34036 PGM 36 . SING CC HCC2 no N 36 . 34036 PGM 37 . SING CD CE no N 37 . 34036 PGM 38 . SING CD HCD1 no N 38 . 34036 PGM 39 . SING CD HCD2 no N 39 . 34036 PGM 40 . SING CE CF no N 40 . 34036 PGM 41 . SING CE HCE1 no N 41 . 34036 PGM 42 . SING CE HCE2 no N 42 . 34036 PGM 43 . SING CF CG no N 43 . 34036 PGM 44 . SING CF HCF1 no N 44 . 34036 PGM 45 . SING CF HCF2 no N 45 . 34036 PGM 46 . SING CG CH no N 46 . 34036 PGM 47 . SING CG HCG1 no N 47 . 34036 PGM 48 . SING CG HCG2 no N 48 . 34036 PGM 49 . SING CH CI no N 49 . 34036 PGM 50 . SING CH HCH1 no N 50 . 34036 PGM 51 . SING CH HCH2 no N 51 . 34036 PGM 52 . SING CI CJ no N 52 . 34036 PGM 53 . SING CI HCI1 no N 53 . 34036 PGM 54 . SING CI HCI2 no N 54 . 34036 PGM 55 . SING CJ CK no N 55 . 34036 PGM 56 . SING CJ HCJ1 no N 56 . 34036 PGM 57 . SING CJ HCJ2 no N 57 . 34036 PGM 58 . SING CK CL no N 58 . 34036 PGM 59 . SING CK HCK1 no N 59 . 34036 PGM 60 . SING CK HCK2 no N 60 . 34036 PGM 61 . SING CL CM no N 61 . 34036 PGM 62 . SING CL HCL1 no N 62 . 34036 PGM 63 . SING CL HCL2 no N 63 . 34036 PGM 64 . SING CM CN no N 64 . 34036 PGM 65 . SING CM HCM1 no N 65 . 34036 PGM 66 . SING CM HCM2 no N 66 . 34036 PGM 67 . SING CN CO no N 67 . 34036 PGM 68 . SING CN HCN1 no N 68 . 34036 PGM 69 . SING CN HCN2 no N 69 . 34036 PGM 70 . SING CO CP no N 70 . 34036 PGM 71 . SING CO HCO1 no N 71 . 34036 PGM 72 . SING CO HCO2 no N 72 . 34036 PGM 73 . SING CP HCP1 no N 73 . 34036 PGM 74 . SING CP HCP2 no N 74 . 34036 PGM 75 . SING CP HCP3 no N 75 . 34036 PGM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34036 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-99% 13C; U-99% 15N] LTP2, 2 mM LPPG, 20 mM sodium acetate, 0.01 % sodium azide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LPPG 'natural abundance' . . . . . . 2 . . mM . . . . 34036 1 2 LTP2 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 34036 1 3 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 34036 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 34036 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 34036 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 34036 1 pH 5.6 . pH 34036 1 pressure 1 . bar 34036 1 temperature 303 . K 34036 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34036 _Software.ID 1 _Software.Name CARA _Software.Version 1.9.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34036 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34036 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34036 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34036 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34036 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34036 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34036 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34036 3 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 34036 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34036 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 34036 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 34036 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34036 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34036 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34036 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34036 1 5 '13C-filtered NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34036 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 34036 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 internal indirect 0.25144953 . . . . . 34036 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34036 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34036 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 34036 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 1H-13C NOESY aliphatic' . . . 34036 1 2 '3D HCCH-TOCSY' . . . 34036 1 3 '3D HNCACB' . . . 34036 1 4 '3D 1H-15N NOESY' . . . 34036 1 5 '13C-filtered NOESY-HSQC' . . . 34036 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.246 0.020 . 1 . . . A 1 ALA HA . 34036 1 2 . 1 1 1 1 ALA HB1 H 1 1.460 0.020 . 1 . . . A 1 ALA HB1 . 34036 1 3 . 1 1 1 1 ALA HB2 H 1 1.460 0.020 . 1 . . . A 1 ALA HB2 . 34036 1 4 . 1 1 1 1 ALA HB3 H 1 1.460 0.020 . 1 . . . A 1 ALA HB3 . 34036 1 5 . 1 1 1 1 ALA C C 13 173.005 0.400 . 1 . . . A 1 ALA C . 34036 1 6 . 1 1 1 1 ALA CA C 13 50.944 0.400 . 1 . . . A 1 ALA CA . 34036 1 7 . 1 1 1 1 ALA CB C 13 18.855 0.400 . 1 . . . A 1 ALA CB . 34036 1 8 . 1 1 2 2 ILE H H 1 8.482 0.020 . 1 . . . A 2 ILE H . 34036 1 9 . 1 1 2 2 ILE HA H 1 4.267 0.020 . 1 . . . A 2 ILE HA . 34036 1 10 . 1 1 2 2 ILE HB H 1 1.777 0.020 . 1 . . . A 2 ILE HB . 34036 1 11 . 1 1 2 2 ILE HG12 H 1 1.329 0.020 . 2 . . . A 2 ILE HG12 . 34036 1 12 . 1 1 2 2 ILE HG13 H 1 1.571 0.020 . 2 . . . A 2 ILE HG13 . 34036 1 13 . 1 1 2 2 ILE HG21 H 1 0.799 0.020 . 1 . . . A 2 ILE HG21 . 34036 1 14 . 1 1 2 2 ILE HG22 H 1 0.799 0.020 . 1 . . . A 2 ILE HG22 . 34036 1 15 . 1 1 2 2 ILE HG23 H 1 0.799 0.020 . 1 . . . A 2 ILE HG23 . 34036 1 16 . 1 1 2 2 ILE HD11 H 1 0.726 0.020 . 1 . . . A 2 ILE HD11 . 34036 1 17 . 1 1 2 2 ILE HD12 H 1 0.726 0.020 . 1 . . . A 2 ILE HD12 . 34036 1 18 . 1 1 2 2 ILE HD13 H 1 0.726 0.020 . 1 . . . A 2 ILE HD13 . 34036 1 19 . 1 1 2 2 ILE C C 13 172.670 0.400 . 1 . . . A 2 ILE C . 34036 1 20 . 1 1 2 2 ILE CA C 13 59.669 0.400 . 1 . . . A 2 ILE CA . 34036 1 21 . 1 1 2 2 ILE CB C 13 38.959 0.400 . 1 . . . A 2 ILE CB . 34036 1 22 . 1 1 2 2 ILE CG1 C 13 27.359 0.400 . 1 . . . A 2 ILE CG1 . 34036 1 23 . 1 1 2 2 ILE CG2 C 13 16.142 0.400 . 1 . . . A 2 ILE CG2 . 34036 1 24 . 1 1 2 2 ILE CD1 C 13 12.556 0.400 . 1 . . . A 2 ILE CD1 . 34036 1 25 . 1 1 2 2 ILE N N 15 121.197 0.400 . 1 . . . A 2 ILE N . 34036 1 26 . 1 1 3 3 SER H H 1 8.032 0.020 . 1 . . . A 3 SER H . 34036 1 27 . 1 1 3 3 SER HA H 1 4.719 0.020 . 1 . . . A 3 SER HA . 34036 1 28 . 1 1 3 3 SER HB2 H 1 3.948 0.020 . 2 . . . A 3 SER HB2 . 34036 1 29 . 1 1 3 3 SER HB3 H 1 4.161 0.020 . 2 . . . A 3 SER HB3 . 34036 1 30 . 1 1 3 3 SER HG H 1 4.754 0.020 . 1 . . . A 3 SER HG . 34036 1 31 . 1 1 3 3 SER CA C 13 55.291 0.400 . 1 . . . A 3 SER CA . 34036 1 32 . 1 1 3 3 SER CB C 13 64.661 0.400 . 1 . . . A 3 SER CB . 34036 1 33 . 1 1 3 3 SER N N 15 119.666 0.400 . 1 . . . A 3 SER N . 34036 1 34 . 1 1 4 4 CYS H H 1 9.355 0.020 . 1 . . . A 4 CYS H . 34036 1 35 . 1 1 4 4 CYS HA H 1 4.650 0.020 . 1 . . . A 4 CYS HA . 34036 1 36 . 1 1 4 4 CYS HB2 H 1 3.384 0.020 . 2 . . . A 4 CYS HB2 . 34036 1 37 . 1 1 4 4 CYS HB3 H 1 2.895 0.020 . 2 . . . A 4 CYS HB3 . 34036 1 38 . 1 1 4 4 CYS C C 13 177.205 0.400 . 1 . . . A 4 CYS C . 34036 1 39 . 1 1 4 4 CYS CA C 13 54.348 0.400 . 1 . . . A 4 CYS CA . 34036 1 40 . 1 1 4 4 CYS CB C 13 31.059 0.400 . 1 . . . A 4 CYS CB . 34036 1 41 . 1 1 4 4 CYS N N 15 120.587 0.400 . 1 . . . A 4 CYS N . 34036 1 42 . 1 1 5 5 GLY H H 1 8.794 0.020 . 1 . . . A 5 GLY H . 34036 1 43 . 1 1 5 5 GLY HA2 H 1 3.851 0.020 . 2 . . . A 5 GLY HA2 . 34036 1 44 . 1 1 5 5 GLY HA3 H 1 3.851 0.020 . 2 . . . A 5 GLY HA3 . 34036 1 45 . 1 1 5 5 GLY C C 13 175.290 0.400 . 1 . . . A 5 GLY C . 34036 1 46 . 1 1 5 5 GLY CA C 13 46.390 0.400 . 1 . . . A 5 GLY CA . 34036 1 47 . 1 1 5 5 GLY N N 15 109.610 0.400 . 1 . . . A 5 GLY N . 34036 1 48 . 1 1 6 6 ALA H H 1 7.523 0.020 . 1 . . . A 6 ALA H . 34036 1 49 . 1 1 6 6 ALA HA H 1 4.172 0.020 . 1 . . . A 6 ALA HA . 34036 1 50 . 1 1 6 6 ALA HB1 H 1 1.506 0.020 . 1 . . . A 6 ALA HB1 . 34036 1 51 . 1 1 6 6 ALA HB2 H 1 1.506 0.020 . 1 . . . A 6 ALA HB2 . 34036 1 52 . 1 1 6 6 ALA HB3 H 1 1.506 0.020 . 1 . . . A 6 ALA HB3 . 34036 1 53 . 1 1 6 6 ALA C C 13 178.557 0.400 . 1 . . . A 6 ALA C . 34036 1 54 . 1 1 6 6 ALA CA C 13 54.171 0.400 . 1 . . . A 6 ALA CA . 34036 1 55 . 1 1 6 6 ALA CB C 13 17.664 0.400 . 1 . . . A 6 ALA CB . 34036 1 56 . 1 1 6 6 ALA N N 15 125.193 0.400 . 1 . . . A 6 ALA N . 34036 1 57 . 1 1 7 7 VAL H H 1 7.500 0.020 . 1 . . . A 7 VAL H . 34036 1 58 . 1 1 7 7 VAL HA H 1 3.588 0.020 . 1 . . . A 7 VAL HA . 34036 1 59 . 1 1 7 7 VAL HB H 1 2.410 0.020 . 1 . . . A 7 VAL HB . 34036 1 60 . 1 1 7 7 VAL HG11 H 1 1.082 0.020 . 2 . . . A 7 VAL HG11 . 34036 1 61 . 1 1 7 7 VAL HG12 H 1 1.082 0.020 . 2 . . . A 7 VAL HG12 . 34036 1 62 . 1 1 7 7 VAL HG13 H 1 1.082 0.020 . 2 . . . A 7 VAL HG13 . 34036 1 63 . 1 1 7 7 VAL HG21 H 1 0.884 0.020 . 2 . . . A 7 VAL HG21 . 34036 1 64 . 1 1 7 7 VAL HG22 H 1 0.884 0.020 . 2 . . . A 7 VAL HG22 . 34036 1 65 . 1 1 7 7 VAL HG23 H 1 0.884 0.020 . 2 . . . A 7 VAL HG23 . 34036 1 66 . 1 1 7 7 VAL C C 13 176.762 0.400 . 1 . . . A 7 VAL C . 34036 1 67 . 1 1 7 7 VAL CA C 13 65.736 0.400 . 1 . . . A 7 VAL CA . 34036 1 68 . 1 1 7 7 VAL CB C 13 30.991 0.400 . 1 . . . A 7 VAL CB . 34036 1 69 . 1 1 7 7 VAL CG1 C 13 21.902 0.400 . 2 . . . A 7 VAL CG1 . 34036 1 70 . 1 1 7 7 VAL CG2 C 13 20.728 0.400 . 2 . . . A 7 VAL CG2 . 34036 1 71 . 1 1 7 7 VAL N N 15 117.191 0.400 . 1 . . . A 7 VAL N . 34036 1 72 . 1 1 8 8 THR H H 1 8.383 0.020 . 1 . . . A 8 THR H . 34036 1 73 . 1 1 8 8 THR HA H 1 3.685 0.020 . 1 . . . A 8 THR HA . 34036 1 74 . 1 1 8 8 THR HB H 1 4.186 0.020 . 1 . . . A 8 THR HB . 34036 1 75 . 1 1 8 8 THR HG21 H 1 1.143 0.020 . 1 . . . A 8 THR HG21 . 34036 1 76 . 1 1 8 8 THR HG22 H 1 1.143 0.020 . 1 . . . A 8 THR HG22 . 34036 1 77 . 1 1 8 8 THR HG23 H 1 1.143 0.020 . 1 . . . A 8 THR HG23 . 34036 1 78 . 1 1 8 8 THR C C 13 176.714 0.400 . 1 . . . A 8 THR C . 34036 1 79 . 1 1 8 8 THR CA C 13 65.528 0.400 . 1 . . . A 8 THR CA . 34036 1 80 . 1 1 8 8 THR CB C 13 67.200 0.400 . 1 . . . A 8 THR CB . 34036 1 81 . 1 1 8 8 THR CG2 C 13 21.493 0.400 . 1 . . . A 8 THR CG2 . 34036 1 82 . 1 1 8 8 THR N N 15 109.480 0.400 . 1 . . . A 8 THR N . 34036 1 83 . 1 1 9 9 SER H H 1 7.911 0.020 . 1 . . . A 9 SER H . 34036 1 84 . 1 1 9 9 SER HA H 1 4.236 0.020 . 1 . . . A 9 SER HA . 34036 1 85 . 1 1 9 9 SER HB2 H 1 3.974 0.020 . 2 . . . A 9 SER HB2 . 34036 1 86 . 1 1 9 9 SER HB3 H 1 4.024 0.020 . 2 . . . A 9 SER HB3 . 34036 1 87 . 1 1 9 9 SER C C 13 177.636 0.400 . 1 . . . A 9 SER C . 34036 1 88 . 1 1 9 9 SER CA C 13 61.489 0.400 . 1 . . . A 9 SER CA . 34036 1 89 . 1 1 9 9 SER CB C 13 62.180 0.400 . 1 . . . A 9 SER CB . 34036 1 90 . 1 1 9 9 SER N N 15 117.014 0.400 . 1 . . . A 9 SER N . 34036 1 91 . 1 1 10 10 ASP H H 1 8.238 0.020 . 1 . . . A 10 ASP H . 34036 1 92 . 1 1 10 10 ASP HA H 1 4.453 0.020 . 1 . . . A 10 ASP HA . 34036 1 93 . 1 1 10 10 ASP HB2 H 1 3.070 0.020 . 2 . . . A 10 ASP HB2 . 34036 1 94 . 1 1 10 10 ASP HB3 H 1 2.835 0.020 . 2 . . . A 10 ASP HB3 . 34036 1 95 . 1 1 10 10 ASP C C 13 175.829 0.400 . 1 . . . A 10 ASP C . 34036 1 96 . 1 1 10 10 ASP CA C 13 55.656 0.400 . 1 . . . A 10 ASP CA . 34036 1 97 . 1 1 10 10 ASP CB C 13 36.767 0.400 . 1 . . . A 10 ASP CB . 34036 1 98 . 1 1 10 10 ASP N N 15 120.447 0.400 . 1 . . . A 10 ASP N . 34036 1 99 . 1 1 11 11 LEU H H 1 7.235 0.020 . 1 . . . A 11 LEU H . 34036 1 100 . 1 1 11 11 LEU HA H 1 4.498 0.020 . 1 . . . A 11 LEU HA . 34036 1 101 . 1 1 11 11 LEU HB2 H 1 1.500 0.020 . 2 . . . A 11 LEU HB2 . 34036 1 102 . 1 1 11 11 LEU HB3 H 1 1.654 0.020 . 2 . . . A 11 LEU HB3 . 34036 1 103 . 1 1 11 11 LEU HG H 1 1.808 0.020 . 1 . . . A 11 LEU HG . 34036 1 104 . 1 1 11 11 LEU HD11 H 1 0.777 0.020 . 2 . . . A 11 LEU HD11 . 34036 1 105 . 1 1 11 11 LEU HD12 H 1 0.777 0.020 . 2 . . . A 11 LEU HD12 . 34036 1 106 . 1 1 11 11 LEU HD13 H 1 0.777 0.020 . 2 . . . A 11 LEU HD13 . 34036 1 107 . 1 1 11 11 LEU HD21 H 1 0.800 0.020 . 2 . . . A 11 LEU HD21 . 34036 1 108 . 1 1 11 11 LEU HD22 H 1 0.800 0.020 . 2 . . . A 11 LEU HD22 . 34036 1 109 . 1 1 11 11 LEU HD23 H 1 0.800 0.020 . 2 . . . A 11 LEU HD23 . 34036 1 110 . 1 1 11 11 LEU C C 13 177.193 0.400 . 1 . . . A 11 LEU C . 34036 1 111 . 1 1 11 11 LEU CA C 13 53.140 0.400 . 1 . . . A 11 LEU CA . 34036 1 112 . 1 1 11 11 LEU CB C 13 41.954 0.400 . 1 . . . A 11 LEU CB . 34036 1 113 . 1 1 11 11 LEU CG C 13 26.862 0.400 . 1 . . . A 11 LEU CG . 34036 1 114 . 1 1 11 11 LEU CD1 C 13 22.777 0.400 . 2 . . . A 11 LEU CD1 . 34036 1 115 . 1 1 11 11 LEU CD2 C 13 26.399 0.400 . 2 . . . A 11 LEU CD2 . 34036 1 116 . 1 1 11 11 LEU N N 15 112.904 0.400 . 1 . . . A 11 LEU N . 34036 1 117 . 1 1 12 12 SER H H 1 7.948 0.020 . 1 . . . A 12 SER H . 34036 1 118 . 1 1 12 12 SER HA H 1 4.300 0.020 . 1 . . . A 12 SER HA . 34036 1 119 . 1 1 12 12 SER HB2 H 1 4.210 0.020 . 2 . . . A 12 SER HB2 . 34036 1 120 . 1 1 12 12 SER HB3 H 1 4.210 0.020 . 2 . . . A 12 SER HB3 . 34036 1 121 . 1 1 12 12 SER CA C 13 63.432 0.400 . 1 . . . A 12 SER CA . 34036 1 122 . 1 1 12 12 SER CB C 13 61.513 0.400 . 1 . . . A 12 SER CB . 34036 1 123 . 1 1 12 12 SER N N 15 120.631 0.400 . 1 . . . A 12 SER N . 34036 1 124 . 1 1 13 13 PRO HA H 1 4.773 0.020 . 1 . . . A 13 PRO HA . 34036 1 125 . 1 1 13 13 PRO HB2 H 1 2.474 0.020 . 2 . . . A 13 PRO HB2 . 34036 1 126 . 1 1 13 13 PRO HB3 H 1 1.331 0.020 . 2 . . . A 13 PRO HB3 . 34036 1 127 . 1 1 13 13 PRO HG2 H 1 1.995 0.020 . 2 . . . A 13 PRO HG2 . 34036 1 128 . 1 1 13 13 PRO HG3 H 1 1.909 0.020 . 2 . . . A 13 PRO HG3 . 34036 1 129 . 1 1 13 13 PRO HD2 H 1 3.973 0.020 . 2 . . . A 13 PRO HD2 . 34036 1 130 . 1 1 13 13 PRO HD3 H 1 3.662 0.020 . 2 . . . A 13 PRO HD3 . 34036 1 131 . 1 1 13 13 PRO C C 13 176.882 0.400 . 1 . . . A 13 PRO C . 34036 1 132 . 1 1 13 13 PRO CA C 13 64.234 0.400 . 1 . . . A 13 PRO CA . 34036 1 133 . 1 1 13 13 PRO CB C 13 30.678 0.400 . 1 . . . A 13 PRO CB . 34036 1 134 . 1 1 13 13 PRO CG C 13 27.645 0.400 . 1 . . . A 13 PRO CG . 34036 1 135 . 1 1 13 13 PRO CD C 13 50.736 0.400 . 1 . . . A 13 PRO CD . 34036 1 136 . 1 1 14 14 CYS H H 1 8.643 0.020 . 1 . . . A 14 CYS H . 34036 1 137 . 1 1 14 14 CYS HA H 1 4.877 0.020 . 1 . . . A 14 CYS HA . 34036 1 138 . 1 1 14 14 CYS HB2 H 1 3.344 0.020 . 2 . . . A 14 CYS HB2 . 34036 1 139 . 1 1 14 14 CYS HB3 H 1 3.262 0.020 . 2 . . . A 14 CYS HB3 . 34036 1 140 . 1 1 14 14 CYS C C 13 174.943 0.400 . 1 . . . A 14 CYS C . 34036 1 141 . 1 1 14 14 CYS CA C 13 53.618 0.400 . 1 . . . A 14 CYS CA . 34036 1 142 . 1 1 14 14 CYS CB C 13 41.577 0.400 . 1 . . . A 14 CYS CB . 34036 1 143 . 1 1 14 14 CYS N N 15 113.959 0.400 . 1 . . . A 14 CYS N . 34036 1 144 . 1 1 15 15 LEU H H 1 8.043 0.020 . 1 . . . A 15 LEU H . 34036 1 145 . 1 1 15 15 LEU HA H 1 3.931 0.020 . 1 . . . A 15 LEU HA . 34036 1 146 . 1 1 15 15 LEU HB2 H 1 1.770 0.020 . 2 . . . A 15 LEU HB2 . 34036 1 147 . 1 1 15 15 LEU HB3 H 1 1.981 0.020 . 2 . . . A 15 LEU HB3 . 34036 1 148 . 1 1 15 15 LEU HG H 1 1.705 0.020 . 1 . . . A 15 LEU HG . 34036 1 149 . 1 1 15 15 LEU HD11 H 1 0.933 0.020 . 2 . . . A 15 LEU HD11 . 34036 1 150 . 1 1 15 15 LEU HD12 H 1 0.933 0.020 . 2 . . . A 15 LEU HD12 . 34036 1 151 . 1 1 15 15 LEU HD13 H 1 0.933 0.020 . 2 . . . A 15 LEU HD13 . 34036 1 152 . 1 1 15 15 LEU HD21 H 1 0.929 0.020 . 2 . . . A 15 LEU HD21 . 34036 1 153 . 1 1 15 15 LEU HD22 H 1 0.929 0.020 . 2 . . . A 15 LEU HD22 . 34036 1 154 . 1 1 15 15 LEU HD23 H 1 0.929 0.020 . 2 . . . A 15 LEU HD23 . 34036 1 155 . 1 1 15 15 LEU C C 13 177.456 0.400 . 1 . . . A 15 LEU C . 34036 1 156 . 1 1 15 15 LEU CA C 13 59.351 0.400 . 1 . . . A 15 LEU CA . 34036 1 157 . 1 1 15 15 LEU CB C 13 40.971 0.400 . 1 . . . A 15 LEU CB . 34036 1 158 . 1 1 15 15 LEU CG C 13 26.394 0.400 . 1 . . . A 15 LEU CG . 34036 1 159 . 1 1 15 15 LEU CD1 C 13 24.104 0.400 . 2 . . . A 15 LEU CD1 . 34036 1 160 . 1 1 15 15 LEU CD2 C 13 22.857 0.400 . 2 . . . A 15 LEU CD2 . 34036 1 161 . 1 1 15 15 LEU N N 15 123.575 0.400 . 1 . . . A 15 LEU N . 34036 1 162 . 1 1 16 16 THR H H 1 8.672 0.020 . 1 . . . A 16 THR H . 34036 1 163 . 1 1 16 16 THR HA H 1 3.863 0.020 . 1 . . . A 16 THR HA . 34036 1 164 . 1 1 16 16 THR HB H 1 4.269 0.020 . 1 . . . A 16 THR HB . 34036 1 165 . 1 1 16 16 THR HG1 H 1 4.754 0.020 . 1 . . . A 16 THR HG1 . 34036 1 166 . 1 1 16 16 THR HG21 H 1 1.355 0.020 . 1 . . . A 16 THR HG21 . 34036 1 167 . 1 1 16 16 THR HG22 H 1 1.355 0.020 . 1 . . . A 16 THR HG22 . 34036 1 168 . 1 1 16 16 THR HG23 H 1 1.355 0.020 . 1 . . . A 16 THR HG23 . 34036 1 169 . 1 1 16 16 THR C C 13 175.925 0.400 . 1 . . . A 16 THR C . 34036 1 170 . 1 1 16 16 THR CA C 13 65.829 0.400 . 1 . . . A 16 THR CA . 34036 1 171 . 1 1 16 16 THR CB C 13 67.702 0.400 . 1 . . . A 16 THR CB . 34036 1 172 . 1 1 16 16 THR CG2 C 13 21.356 0.400 . 1 . . . A 16 THR CG2 . 34036 1 173 . 1 1 16 16 THR N N 15 112.719 0.400 . 1 . . . A 16 THR N . 34036 1 174 . 1 1 17 17 TYR H H 1 7.518 0.020 . 1 . . . A 17 TYR H . 34036 1 175 . 1 1 17 17 TYR HA H 1 4.390 0.020 . 1 . . . A 17 TYR HA . 34036 1 176 . 1 1 17 17 TYR HB2 H 1 3.407 0.020 . 2 . . . A 17 TYR HB2 . 34036 1 177 . 1 1 17 17 TYR HB3 H 1 2.972 0.020 . 2 . . . A 17 TYR HB3 . 34036 1 178 . 1 1 17 17 TYR HD1 H 1 6.867 0.020 . 1 . . . A 17 TYR HD1 . 34036 1 179 . 1 1 17 17 TYR HD2 H 1 6.867 0.020 . 1 . . . A 17 TYR HD2 . 34036 1 180 . 1 1 17 17 TYR HE1 H 1 6.652 0.020 . 1 . . . A 17 TYR HE1 . 34036 1 181 . 1 1 17 17 TYR HE2 H 1 6.652 0.020 . 1 . . . A 17 TYR HE2 . 34036 1 182 . 1 1 17 17 TYR C C 13 178.354 0.400 . 1 . . . A 17 TYR C . 34036 1 183 . 1 1 17 17 TYR CA C 13 58.824 0.400 . 1 . . . A 17 TYR CA . 34036 1 184 . 1 1 17 17 TYR CB C 13 38.647 0.400 . 1 . . . A 17 TYR CB . 34036 1 185 . 1 1 17 17 TYR CD1 C 13 132.041 0.400 . 3 . . . A 17 TYR CD1 . 34036 1 186 . 1 1 17 17 TYR CE1 C 13 118.457 0.400 . 3 . . . A 17 TYR CE1 . 34036 1 187 . 1 1 17 17 TYR N N 15 123.261 0.400 . 1 . . . A 17 TYR N . 34036 1 188 . 1 1 18 18 LEU H H 1 8.861 0.020 . 1 . . . A 18 LEU H . 34036 1 189 . 1 1 18 18 LEU HA H 1 3.775 0.020 . 1 . . . A 18 LEU HA . 34036 1 190 . 1 1 18 18 LEU HB2 H 1 2.009 0.020 . 2 . . . A 18 LEU HB2 . 34036 1 191 . 1 1 18 18 LEU HB3 H 1 1.426 0.020 . 2 . . . A 18 LEU HB3 . 34036 1 192 . 1 1 18 18 LEU HG H 1 1.926 0.020 . 1 . . . A 18 LEU HG . 34036 1 193 . 1 1 18 18 LEU HD11 H 1 0.871 0.020 . 2 . . . A 18 LEU HD11 . 34036 1 194 . 1 1 18 18 LEU HD12 H 1 0.871 0.020 . 2 . . . A 18 LEU HD12 . 34036 1 195 . 1 1 18 18 LEU HD13 H 1 0.871 0.020 . 2 . . . A 18 LEU HD13 . 34036 1 196 . 1 1 18 18 LEU HD21 H 1 0.765 0.020 . 2 . . . A 18 LEU HD21 . 34036 1 197 . 1 1 18 18 LEU HD22 H 1 0.765 0.020 . 2 . . . A 18 LEU HD22 . 34036 1 198 . 1 1 18 18 LEU HD23 H 1 0.765 0.020 . 2 . . . A 18 LEU HD23 . 34036 1 199 . 1 1 18 18 LEU C C 13 175.494 0.400 . 1 . . . A 18 LEU C . 34036 1 200 . 1 1 18 18 LEU CA C 13 56.492 0.400 . 1 . . . A 18 LEU CA . 34036 1 201 . 1 1 18 18 LEU CB C 13 41.075 0.400 . 1 . . . A 18 LEU CB . 34036 1 202 . 1 1 18 18 LEU CG C 13 26.165 0.400 . 1 . . . A 18 LEU CG . 34036 1 203 . 1 1 18 18 LEU CD1 C 13 21.803 0.400 . 2 . . . A 18 LEU CD1 . 34036 1 204 . 1 1 18 18 LEU CD2 C 13 25.768 0.400 . 2 . . . A 18 LEU CD2 . 34036 1 205 . 1 1 18 18 LEU N N 15 120.102 0.400 . 1 . . . A 18 LEU N . 34036 1 206 . 1 1 19 19 THR H H 1 7.596 0.020 . 1 . . . A 19 THR H . 34036 1 207 . 1 1 19 19 THR HA H 1 4.806 0.020 . 1 . . . A 19 THR HA . 34036 1 208 . 1 1 19 19 THR HB H 1 4.562 0.020 . 1 . . . A 19 THR HB . 34036 1 209 . 1 1 19 19 THR HG21 H 1 1.027 0.020 . 1 . . . A 19 THR HG21 . 34036 1 210 . 1 1 19 19 THR HG22 H 1 1.027 0.020 . 1 . . . A 19 THR HG22 . 34036 1 211 . 1 1 19 19 THR HG23 H 1 1.027 0.020 . 1 . . . A 19 THR HG23 . 34036 1 212 . 1 1 19 19 THR C C 13 173.807 0.400 . 1 . . . A 19 THR C . 34036 1 213 . 1 1 19 19 THR CA C 13 60.139 0.400 . 1 . . . A 19 THR CA . 34036 1 214 . 1 1 19 19 THR CB C 13 68.113 0.400 . 1 . . . A 19 THR CB . 34036 1 215 . 1 1 19 19 THR CG2 C 13 20.693 0.400 . 1 . . . A 19 THR CG2 . 34036 1 216 . 1 1 19 19 THR N N 15 105.451 0.400 . 1 . . . A 19 THR N . 34036 1 217 . 1 1 20 20 GLY H H 1 7.609 0.020 . 1 . . . A 20 GLY H . 34036 1 218 . 1 1 20 20 GLY HA2 H 1 4.600 0.020 . 2 . . . A 20 GLY HA2 . 34036 1 219 . 1 1 20 20 GLY HA3 H 1 3.429 0.020 . 2 . . . A 20 GLY HA3 . 34036 1 220 . 1 1 20 20 GLY C C 13 173.663 0.400 . 1 . . . A 20 GLY C . 34036 1 221 . 1 1 20 20 GLY CA C 13 44.663 0.400 . 1 . . . A 20 GLY CA . 34036 1 222 . 1 1 20 20 GLY N N 15 106.585 0.400 . 1 . . . A 20 GLY N . 34036 1 223 . 1 1 21 21 GLY H H 1 8.421 0.020 . 1 . . . A 21 GLY H . 34036 1 224 . 1 1 21 21 GLY HA2 H 1 4.416 0.020 . 2 . . . A 21 GLY HA2 . 34036 1 225 . 1 1 21 21 GLY HA3 H 1 3.658 0.020 . 2 . . . A 21 GLY HA3 . 34036 1 226 . 1 1 21 21 GLY CA C 13 43.666 0.400 . 1 . . . A 21 GLY CA . 34036 1 227 . 1 1 21 21 GLY N N 15 110.677 0.400 . 1 . . . A 21 GLY N . 34036 1 228 . 1 1 22 22 PRO HA H 1 4.616 0.020 . 1 . . . A 22 PRO HA . 34036 1 229 . 1 1 22 22 PRO HB2 H 1 2.346 0.020 . 2 . . . A 22 PRO HB2 . 34036 1 230 . 1 1 22 22 PRO HB3 H 1 1.899 0.020 . 2 . . . A 22 PRO HB3 . 34036 1 231 . 1 1 22 22 PRO HG2 H 1 1.986 0.020 . 2 . . . A 22 PRO HG2 . 34036 1 232 . 1 1 22 22 PRO HG3 H 1 2.022 0.020 . 2 . . . A 22 PRO HG3 . 34036 1 233 . 1 1 22 22 PRO HD2 H 1 3.614 0.020 . 2 . . . A 22 PRO HD2 . 34036 1 234 . 1 1 22 22 PRO HD3 H 1 3.503 0.020 . 2 . . . A 22 PRO HD3 . 34036 1 235 . 1 1 22 22 PRO C C 13 175.613 0.400 . 1 . . . A 22 PRO C . 34036 1 236 . 1 1 22 22 PRO CA C 13 62.029 0.400 . 1 . . . A 22 PRO CA . 34036 1 237 . 1 1 22 22 PRO CB C 13 31.878 0.400 . 1 . . . A 22 PRO CB . 34036 1 238 . 1 1 22 22 PRO CG C 13 26.510 0.400 . 1 . . . A 22 PRO CG . 34036 1 239 . 1 1 22 22 PRO CD C 13 48.810 0.400 . 1 . . . A 22 PRO CD . 34036 1 240 . 1 1 23 23 GLY H H 1 8.315 0.020 . 1 . . . A 23 GLY H . 34036 1 241 . 1 1 23 23 GLY HA2 H 1 4.452 0.020 . 2 . . . A 23 GLY HA2 . 34036 1 242 . 1 1 23 23 GLY HA3 H 1 3.312 0.020 . 2 . . . A 23 GLY HA3 . 34036 1 243 . 1 1 23 23 GLY CA C 13 43.076 0.400 . 1 . . . A 23 GLY CA . 34036 1 244 . 1 1 23 23 GLY N N 15 106.431 0.400 . 1 . . . A 23 GLY N . 34036 1 245 . 1 1 24 24 PRO HA H 1 4.021 0.020 . 1 . . . A 24 PRO HA . 34036 1 246 . 1 1 24 24 PRO HB2 H 1 1.709 0.020 . 2 . . . A 24 PRO HB2 . 34036 1 247 . 1 1 24 24 PRO HB3 H 1 1.527 0.020 . 2 . . . A 24 PRO HB3 . 34036 1 248 . 1 1 24 24 PRO HG2 H 1 1.634 0.020 . 2 . . . A 24 PRO HG2 . 34036 1 249 . 1 1 24 24 PRO HG3 H 1 1.320 0.020 . 2 . . . A 24 PRO HG3 . 34036 1 250 . 1 1 24 24 PRO HD2 H 1 3.352 0.020 . 2 . . . A 24 PRO HD2 . 34036 1 251 . 1 1 24 24 PRO HD3 H 1 2.468 0.020 . 2 . . . A 24 PRO HD3 . 34036 1 252 . 1 1 24 24 PRO C C 13 174.860 0.400 . 1 . . . A 24 PRO C . 34036 1 253 . 1 1 24 24 PRO CA C 13 60.668 0.400 . 1 . . . A 24 PRO CA . 34036 1 254 . 1 1 24 24 PRO CB C 13 33.554 0.400 . 1 . . . A 24 PRO CB . 34036 1 255 . 1 1 24 24 PRO CG C 13 24.135 0.400 . 1 . . . A 24 PRO CG . 34036 1 256 . 1 1 24 24 PRO CD C 13 48.489 0.400 . 1 . . . A 24 PRO CD . 34036 1 257 . 1 1 25 25 SER H H 1 8.719 0.020 . 1 . . . A 25 SER H . 34036 1 258 . 1 1 25 25 SER HA H 1 4.716 0.020 . 1 . . . A 25 SER HA . 34036 1 259 . 1 1 25 25 SER HB2 H 1 4.505 0.020 . 2 . . . A 25 SER HB2 . 34036 1 260 . 1 1 25 25 SER HB3 H 1 4.127 0.020 . 2 . . . A 25 SER HB3 . 34036 1 261 . 1 1 25 25 SER HG H 1 6.045 0.020 . 1 . . . A 25 SER HG . 34036 1 262 . 1 1 25 25 SER CA C 13 55.517 0.400 . 1 . . . A 25 SER CA . 34036 1 263 . 1 1 25 25 SER CB C 13 62.321 0.400 . 1 . . . A 25 SER CB . 34036 1 264 . 1 1 25 25 SER N N 15 120.532 0.400 . 1 . . . A 25 SER N . 34036 1 265 . 1 1 26 26 PRO HA H 1 4.305 0.020 . 1 . . . A 26 PRO HA . 34036 1 266 . 1 1 26 26 PRO HB2 H 1 1.883 0.020 . 2 . . . A 26 PRO HB2 . 34036 1 267 . 1 1 26 26 PRO HB3 H 1 2.388 0.020 . 2 . . . A 26 PRO HB3 . 34036 1 268 . 1 1 26 26 PRO HG2 H 1 2.191 0.020 . 2 . . . A 26 PRO HG2 . 34036 1 269 . 1 1 26 26 PRO HG3 H 1 2.030 0.020 . 2 . . . A 26 PRO HG3 . 34036 1 270 . 1 1 26 26 PRO HD2 H 1 3.901 0.020 . 2 . . . A 26 PRO HD2 . 34036 1 271 . 1 1 26 26 PRO HD3 H 1 3.901 0.020 . 2 . . . A 26 PRO HD3 . 34036 1 272 . 1 1 26 26 PRO C C 13 179.550 0.400 . 1 . . . A 26 PRO C . 34036 1 273 . 1 1 26 26 PRO CA C 13 64.811 0.400 . 1 . . . A 26 PRO CA . 34036 1 274 . 1 1 26 26 PRO CB C 13 30.841 0.400 . 1 . . . A 26 PRO CB . 34036 1 275 . 1 1 26 26 PRO CG C 13 27.395 0.400 . 1 . . . A 26 PRO CG . 34036 1 276 . 1 1 26 26 PRO CD C 13 49.783 0.400 . 1 . . . A 26 PRO CD . 34036 1 277 . 1 1 27 27 GLN H H 1 8.646 0.020 . 1 . . . A 27 GLN H . 34036 1 278 . 1 1 27 27 GLN HA H 1 4.122 0.020 . 1 . . . A 27 GLN HA . 34036 1 279 . 1 1 27 27 GLN HB2 H 1 2.139 0.020 . 2 . . . A 27 GLN HB2 . 34036 1 280 . 1 1 27 27 GLN HB3 H 1 1.961 0.020 . 2 . . . A 27 GLN HB3 . 34036 1 281 . 1 1 27 27 GLN HG2 H 1 2.634 0.020 . 2 . . . A 27 GLN HG2 . 34036 1 282 . 1 1 27 27 GLN HG3 H 1 2.488 0.020 . 2 . . . A 27 GLN HG3 . 34036 1 283 . 1 1 27 27 GLN HE21 H 1 7.622 0.020 . 2 . . . A 27 GLN HE21 . 34036 1 284 . 1 1 27 27 GLN HE22 H 1 6.937 0.020 . 2 . . . A 27 GLN HE22 . 34036 1 285 . 1 1 27 27 GLN C C 13 178.677 0.400 . 1 . . . A 27 GLN C . 34036 1 286 . 1 1 27 27 GLN CA C 13 59.133 0.400 . 1 . . . A 27 GLN CA . 34036 1 287 . 1 1 27 27 GLN CB C 13 26.833 0.400 . 1 . . . A 27 GLN CB . 34036 1 288 . 1 1 27 27 GLN CG C 13 33.909 0.400 . 1 . . . A 27 GLN CG . 34036 1 289 . 1 1 27 27 GLN N N 15 117.748 0.400 . 1 . . . A 27 GLN N . 34036 1 290 . 1 1 27 27 GLN NE2 N 15 111.925 0.400 . 1 . . . A 27 GLN NE2 . 34036 1 291 . 1 1 28 28 CYS H H 1 8.170 0.020 . 1 . . . A 28 CYS H . 34036 1 292 . 1 1 28 28 CYS HA H 1 4.357 0.020 . 1 . . . A 28 CYS HA . 34036 1 293 . 1 1 28 28 CYS HB2 H 1 3.322 0.020 . 2 . . . A 28 CYS HB2 . 34036 1 294 . 1 1 28 28 CYS HB3 H 1 3.013 0.020 . 2 . . . A 28 CYS HB3 . 34036 1 295 . 1 1 28 28 CYS C C 13 175.123 0.400 . 1 . . . A 28 CYS C . 34036 1 296 . 1 1 28 28 CYS CA C 13 58.460 0.400 . 1 . . . A 28 CYS CA . 34036 1 297 . 1 1 28 28 CYS CB C 13 36.592 0.400 . 1 . . . A 28 CYS CB . 34036 1 298 . 1 1 28 28 CYS N N 15 120.065 0.400 . 1 . . . A 28 CYS N . 34036 1 299 . 1 1 29 29 CYS H H 1 8.264 0.020 . 1 . . . A 29 CYS H . 34036 1 300 . 1 1 29 29 CYS HA H 1 4.679 0.020 . 1 . . . A 29 CYS HA . 34036 1 301 . 1 1 29 29 CYS HB2 H 1 2.746 0.020 . 2 . . . A 29 CYS HB2 . 34036 1 302 . 1 1 29 29 CYS HB3 H 1 3.100 0.020 . 2 . . . A 29 CYS HB3 . 34036 1 303 . 1 1 29 29 CYS C C 13 177.061 0.400 . 1 . . . A 29 CYS C . 34036 1 304 . 1 1 29 29 CYS CA C 13 54.482 0.400 . 1 . . . A 29 CYS CA . 34036 1 305 . 1 1 29 29 CYS CB C 13 32.430 0.400 . 1 . . . A 29 CYS CB . 34036 1 306 . 1 1 29 29 CYS N N 15 116.661 0.400 . 1 . . . A 29 CYS N . 34036 1 307 . 1 1 30 30 GLY H H 1 8.833 0.020 . 1 . . . A 30 GLY H . 34036 1 308 . 1 1 30 30 GLY HA2 H 1 3.957 0.020 . 2 . . . A 30 GLY HA2 . 34036 1 309 . 1 1 30 30 GLY HA3 H 1 3.850 0.020 . 2 . . . A 30 GLY HA3 . 34036 1 310 . 1 1 30 30 GLY C C 13 175.865 0.400 . 1 . . . A 30 GLY C . 34036 1 311 . 1 1 30 30 GLY CA C 13 46.436 0.400 . 1 . . . A 30 GLY CA . 34036 1 312 . 1 1 30 30 GLY N N 15 108.796 0.400 . 1 . . . A 30 GLY N . 34036 1 313 . 1 1 31 31 GLY H H 1 8.035 0.020 . 1 . . . A 31 GLY H . 34036 1 314 . 1 1 31 31 GLY HA2 H 1 4.289 0.020 . 2 . . . A 31 GLY HA2 . 34036 1 315 . 1 1 31 31 GLY HA3 H 1 3.837 0.020 . 2 . . . A 31 GLY HA3 . 34036 1 316 . 1 1 31 31 GLY C C 13 174.884 0.400 . 1 . . . A 31 GLY C . 34036 1 317 . 1 1 31 31 GLY CA C 13 46.981 0.400 . 1 . . . A 31 GLY CA . 34036 1 318 . 1 1 31 31 GLY N N 15 113.319 0.400 . 1 . . . A 31 GLY N . 34036 1 319 . 1 1 32 32 VAL H H 1 8.131 0.020 . 1 . . . A 32 VAL H . 34036 1 320 . 1 1 32 32 VAL HA H 1 3.445 0.020 . 1 . . . A 32 VAL HA . 34036 1 321 . 1 1 32 32 VAL HB H 1 2.433 0.020 . 1 . . . A 32 VAL HB . 34036 1 322 . 1 1 32 32 VAL HG11 H 1 1.081 0.020 . 2 . . . A 32 VAL HG11 . 34036 1 323 . 1 1 32 32 VAL HG12 H 1 1.081 0.020 . 2 . . . A 32 VAL HG12 . 34036 1 324 . 1 1 32 32 VAL HG13 H 1 1.081 0.020 . 2 . . . A 32 VAL HG13 . 34036 1 325 . 1 1 32 32 VAL HG21 H 1 0.826 0.020 . 2 . . . A 32 VAL HG21 . 34036 1 326 . 1 1 32 32 VAL HG22 H 1 0.826 0.020 . 2 . . . A 32 VAL HG22 . 34036 1 327 . 1 1 32 32 VAL HG23 H 1 0.826 0.020 . 2 . . . A 32 VAL HG23 . 34036 1 328 . 1 1 32 32 VAL C C 13 176.810 0.400 . 1 . . . A 32 VAL C . 34036 1 329 . 1 1 32 32 VAL CA C 13 66.237 0.400 . 1 . . . A 32 VAL CA . 34036 1 330 . 1 1 32 32 VAL CB C 13 31.014 0.400 . 1 . . . A 32 VAL CB . 34036 1 331 . 1 1 32 32 VAL CG1 C 13 22.916 0.400 . 2 . . . A 32 VAL CG1 . 34036 1 332 . 1 1 32 32 VAL CG2 C 13 21.000 0.400 . 2 . . . A 32 VAL CG2 . 34036 1 333 . 1 1 32 32 VAL N N 15 121.882 0.400 . 1 . . . A 32 VAL N . 34036 1 334 . 1 1 33 33 LYS H H 1 8.043 0.020 . 1 . . . A 33 LYS H . 34036 1 335 . 1 1 33 33 LYS HA H 1 3.853 0.020 . 1 . . . A 33 LYS HA . 34036 1 336 . 1 1 33 33 LYS HB2 H 1 1.881 0.020 . 2 . . . A 33 LYS HB2 . 34036 1 337 . 1 1 33 33 LYS HB3 H 1 1.881 0.020 . 2 . . . A 33 LYS HB3 . 34036 1 338 . 1 1 33 33 LYS HG2 H 1 1.584 0.020 . 2 . . . A 33 LYS HG2 . 34036 1 339 . 1 1 33 33 LYS HG3 H 1 1.367 0.020 . 2 . . . A 33 LYS HG3 . 34036 1 340 . 1 1 33 33 LYS HD2 H 1 1.620 0.020 . 2 . . . A 33 LYS HD2 . 34036 1 341 . 1 1 33 33 LYS HD3 H 1 1.620 0.020 . 2 . . . A 33 LYS HD3 . 34036 1 342 . 1 1 33 33 LYS HE2 H 1 2.860 0.020 . 2 . . . A 33 LYS HE2 . 34036 1 343 . 1 1 33 33 LYS HE3 H 1 2.860 0.020 . 2 . . . A 33 LYS HE3 . 34036 1 344 . 1 1 33 33 LYS C C 13 178.784 0.400 . 1 . . . A 33 LYS C . 34036 1 345 . 1 1 33 33 LYS CA C 13 59.812 0.400 . 1 . . . A 33 LYS CA . 34036 1 346 . 1 1 33 33 LYS CB C 13 31.547 0.400 . 1 . . . A 33 LYS CB . 34036 1 347 . 1 1 33 33 LYS CG C 13 26.194 0.400 . 1 . . . A 33 LYS CG . 34036 1 348 . 1 1 33 33 LYS CD C 13 28.715 0.400 . 1 . . . A 33 LYS CD . 34036 1 349 . 1 1 33 33 LYS CE C 13 41.602 0.400 . 1 . . . A 33 LYS CE . 34036 1 350 . 1 1 33 33 LYS N N 15 117.381 0.400 . 1 . . . A 33 LYS N . 34036 1 351 . 1 1 34 34 LYS H H 1 8.225 0.020 . 1 . . . A 34 LYS H . 34036 1 352 . 1 1 34 34 LYS HA H 1 4.002 0.020 . 1 . . . A 34 LYS HA . 34036 1 353 . 1 1 34 34 LYS HB2 H 1 1.951 0.020 . 2 . . . A 34 LYS HB2 . 34036 1 354 . 1 1 34 34 LYS HB3 H 1 1.891 0.020 . 2 . . . A 34 LYS HB3 . 34036 1 355 . 1 1 34 34 LYS HG2 H 1 1.523 0.020 . 2 . . . A 34 LYS HG2 . 34036 1 356 . 1 1 34 34 LYS HG3 H 1 1.361 0.020 . 2 . . . A 34 LYS HG3 . 34036 1 357 . 1 1 34 34 LYS HD2 H 1 1.639 0.020 . 2 . . . A 34 LYS HD2 . 34036 1 358 . 1 1 34 34 LYS HD3 H 1 1.639 0.020 . 2 . . . A 34 LYS HD3 . 34036 1 359 . 1 1 34 34 LYS HE2 H 1 2.979 0.020 . 2 . . . A 34 LYS HE2 . 34036 1 360 . 1 1 34 34 LYS HE3 H 1 2.979 0.020 . 2 . . . A 34 LYS HE3 . 34036 1 361 . 1 1 34 34 LYS C C 13 178.330 0.400 . 1 . . . A 34 LYS C . 34036 1 362 . 1 1 34 34 LYS CA C 13 58.987 0.400 . 1 . . . A 34 LYS CA . 34036 1 363 . 1 1 34 34 LYS CB C 13 32.204 0.400 . 1 . . . A 34 LYS CB . 34036 1 364 . 1 1 34 34 LYS CG C 13 24.440 0.400 . 1 . . . A 34 LYS CG . 34036 1 365 . 1 1 34 34 LYS CD C 13 29.182 0.400 . 1 . . . A 34 LYS CD . 34036 1 366 . 1 1 34 34 LYS CE C 13 41.442 0.400 . 1 . . . A 34 LYS CE . 34036 1 367 . 1 1 34 34 LYS N N 15 121.838 0.400 . 1 . . . A 34 LYS N . 34036 1 368 . 1 1 35 35 LEU H H 1 8.024 0.020 . 1 . . . A 35 LEU H . 34036 1 369 . 1 1 35 35 LEU HA H 1 4.078 0.020 . 1 . . . A 35 LEU HA . 34036 1 370 . 1 1 35 35 LEU HB2 H 1 2.139 0.020 . 2 . . . A 35 LEU HB2 . 34036 1 371 . 1 1 35 35 LEU HB3 H 1 1.693 0.020 . 2 . . . A 35 LEU HB3 . 34036 1 372 . 1 1 35 35 LEU HG H 1 1.538 0.020 . 1 . . . A 35 LEU HG . 34036 1 373 . 1 1 35 35 LEU HD11 H 1 0.954 0.020 . 2 . . . A 35 LEU HD11 . 34036 1 374 . 1 1 35 35 LEU HD12 H 1 0.954 0.020 . 2 . . . A 35 LEU HD12 . 34036 1 375 . 1 1 35 35 LEU HD13 H 1 0.954 0.020 . 2 . . . A 35 LEU HD13 . 34036 1 376 . 1 1 35 35 LEU HD21 H 1 1.024 0.020 . 2 . . . A 35 LEU HD21 . 34036 1 377 . 1 1 35 35 LEU HD22 H 1 1.024 0.020 . 2 . . . A 35 LEU HD22 . 34036 1 378 . 1 1 35 35 LEU HD23 H 1 1.024 0.020 . 2 . . . A 35 LEU HD23 . 34036 1 379 . 1 1 35 35 LEU C C 13 177.241 0.400 . 1 . . . A 35 LEU C . 34036 1 380 . 1 1 35 35 LEU CA C 13 57.553 0.400 . 1 . . . A 35 LEU CA . 34036 1 381 . 1 1 35 35 LEU CB C 13 40.299 0.400 . 1 . . . A 35 LEU CB . 34036 1 382 . 1 1 35 35 LEU CG C 13 27.230 0.400 . 1 . . . A 35 LEU CG . 34036 1 383 . 1 1 35 35 LEU CD1 C 13 26.033 0.400 . 2 . . . A 35 LEU CD1 . 34036 1 384 . 1 1 35 35 LEU CD2 C 13 24.133 0.400 . 2 . . . A 35 LEU CD2 . 34036 1 385 . 1 1 35 35 LEU N N 15 122.084 0.400 . 1 . . . A 35 LEU N . 34036 1 386 . 1 1 36 36 LEU H H 1 7.976 0.020 . 1 . . . A 36 LEU H . 34036 1 387 . 1 1 36 36 LEU HA H 1 3.888 0.020 . 1 . . . A 36 LEU HA . 34036 1 388 . 1 1 36 36 LEU HB2 H 1 1.730 0.020 . 2 . . . A 36 LEU HB2 . 34036 1 389 . 1 1 36 36 LEU HB3 H 1 1.636 0.020 . 2 . . . A 36 LEU HB3 . 34036 1 390 . 1 1 36 36 LEU HG H 1 1.835 0.020 . 1 . . . A 36 LEU HG . 34036 1 391 . 1 1 36 36 LEU HD11 H 1 0.856 0.020 . 2 . . . A 36 LEU HD11 . 34036 1 392 . 1 1 36 36 LEU HD12 H 1 0.856 0.020 . 2 . . . A 36 LEU HD12 . 34036 1 393 . 1 1 36 36 LEU HD13 H 1 0.856 0.020 . 2 . . . A 36 LEU HD13 . 34036 1 394 . 1 1 36 36 LEU HD21 H 1 0.876 0.020 . 2 . . . A 36 LEU HD21 . 34036 1 395 . 1 1 36 36 LEU HD22 H 1 0.876 0.020 . 2 . . . A 36 LEU HD22 . 34036 1 396 . 1 1 36 36 LEU HD23 H 1 0.876 0.020 . 2 . . . A 36 LEU HD23 . 34036 1 397 . 1 1 36 36 LEU C C 13 178.222 0.400 . 1 . . . A 36 LEU C . 34036 1 398 . 1 1 36 36 LEU CA C 13 57.211 0.400 . 1 . . . A 36 LEU CA . 34036 1 399 . 1 1 36 36 LEU CB C 13 40.687 0.400 . 1 . . . A 36 LEU CB . 34036 1 400 . 1 1 36 36 LEU CG C 13 26.721 0.400 . 1 . . . A 36 LEU CG . 34036 1 401 . 1 1 36 36 LEU CD1 C 13 22.671 0.400 . 2 . . . A 36 LEU CD1 . 34036 1 402 . 1 1 36 36 LEU CD2 C 13 24.817 0.400 . 2 . . . A 36 LEU CD2 . 34036 1 403 . 1 1 36 36 LEU N N 15 117.365 0.400 . 1 . . . A 36 LEU N . 34036 1 404 . 1 1 37 37 ALA H H 1 7.737 0.020 . 1 . . . A 37 ALA H . 34036 1 405 . 1 1 37 37 ALA HA H 1 4.135 0.020 . 1 . . . A 37 ALA HA . 34036 1 406 . 1 1 37 37 ALA HB1 H 1 1.455 0.020 . 1 . . . A 37 ALA HB1 . 34036 1 407 . 1 1 37 37 ALA HB2 H 1 1.455 0.020 . 1 . . . A 37 ALA HB2 . 34036 1 408 . 1 1 37 37 ALA HB3 H 1 1.455 0.020 . 1 . . . A 37 ALA HB3 . 34036 1 409 . 1 1 37 37 ALA C C 13 178.162 0.400 . 1 . . . A 37 ALA C . 34036 1 410 . 1 1 37 37 ALA CA C 13 53.274 0.400 . 1 . . . A 37 ALA CA . 34036 1 411 . 1 1 37 37 ALA CB C 13 17.689 0.400 . 1 . . . A 37 ALA CB . 34036 1 412 . 1 1 37 37 ALA N N 15 118.522 0.400 . 1 . . . A 37 ALA N . 34036 1 413 . 1 1 38 38 ALA H H 1 7.683 0.020 . 1 . . . A 38 ALA H . 34036 1 414 . 1 1 38 38 ALA HA H 1 4.241 0.020 . 1 . . . A 38 ALA HA . 34036 1 415 . 1 1 38 38 ALA HB1 H 1 1.466 0.020 . 1 . . . A 38 ALA HB1 . 34036 1 416 . 1 1 38 38 ALA HB2 H 1 1.466 0.020 . 1 . . . A 38 ALA HB2 . 34036 1 417 . 1 1 38 38 ALA HB3 H 1 1.466 0.020 . 1 . . . A 38 ALA HB3 . 34036 1 418 . 1 1 38 38 ALA C C 13 177.384 0.400 . 1 . . . A 38 ALA C . 34036 1 419 . 1 1 38 38 ALA CA C 13 52.519 0.400 . 1 . . . A 38 ALA CA . 34036 1 420 . 1 1 38 38 ALA CB C 13 18.551 0.400 . 1 . . . A 38 ALA CB . 34036 1 421 . 1 1 38 38 ALA N N 15 119.036 0.400 . 1 . . . A 38 ALA N . 34036 1 422 . 1 1 39 39 ALA H H 1 7.885 0.020 . 1 . . . A 39 ALA H . 34036 1 423 . 1 1 39 39 ALA HA H 1 4.568 0.020 . 1 . . . A 39 ALA HA . 34036 1 424 . 1 1 39 39 ALA HB1 H 1 1.122 0.020 . 1 . . . A 39 ALA HB1 . 34036 1 425 . 1 1 39 39 ALA HB2 H 1 1.122 0.020 . 1 . . . A 39 ALA HB2 . 34036 1 426 . 1 1 39 39 ALA HB3 H 1 1.122 0.020 . 1 . . . A 39 ALA HB3 . 34036 1 427 . 1 1 39 39 ALA C C 13 174.070 0.400 . 1 . . . A 39 ALA C . 34036 1 428 . 1 1 39 39 ALA CA C 13 49.076 0.400 . 1 . . . A 39 ALA CA . 34036 1 429 . 1 1 39 39 ALA CB C 13 15.499 0.400 . 1 . . . A 39 ALA CB . 34036 1 430 . 1 1 39 39 ALA N N 15 121.689 0.400 . 1 . . . A 39 ALA N . 34036 1 431 . 1 1 40 40 ASN H H 1 8.220 0.020 . 1 . . . A 40 ASN H . 34036 1 432 . 1 1 40 40 ASN HA H 1 4.715 0.020 . 1 . . . A 40 ASN HA . 34036 1 433 . 1 1 40 40 ASN HB2 H 1 2.850 0.020 . 2 . . . A 40 ASN HB2 . 34036 1 434 . 1 1 40 40 ASN HB3 H 1 2.681 0.020 . 2 . . . A 40 ASN HB3 . 34036 1 435 . 1 1 40 40 ASN HD21 H 1 7.399 0.020 . 2 . . . A 40 ASN HD21 . 34036 1 436 . 1 1 40 40 ASN HD22 H 1 6.719 0.020 . 2 . . . A 40 ASN HD22 . 34036 1 437 . 1 1 40 40 ASN C C 13 173.148 0.400 . 1 . . . A 40 ASN C . 34036 1 438 . 1 1 40 40 ASN CA C 13 52.629 0.400 . 1 . . . A 40 ASN CA . 34036 1 439 . 1 1 40 40 ASN CB C 13 37.986 0.400 . 1 . . . A 40 ASN CB . 34036 1 440 . 1 1 40 40 ASN N N 15 119.560 0.400 . 1 . . . A 40 ASN N . 34036 1 441 . 1 1 40 40 ASN ND2 N 15 111.023 0.400 . 1 . . . A 40 ASN ND2 . 34036 1 442 . 1 1 41 41 THR H H 1 7.315 0.020 . 1 . . . A 41 THR H . 34036 1 443 . 1 1 41 41 THR HA H 1 4.570 0.020 . 1 . . . A 41 THR HA . 34036 1 444 . 1 1 41 41 THR HB H 1 4.390 0.020 . 1 . . . A 41 THR HB . 34036 1 445 . 1 1 41 41 THR HG21 H 1 1.226 0.020 . 1 . . . A 41 THR HG21 . 34036 1 446 . 1 1 41 41 THR HG22 H 1 1.226 0.020 . 1 . . . A 41 THR HG22 . 34036 1 447 . 1 1 41 41 THR HG23 H 1 1.226 0.020 . 1 . . . A 41 THR HG23 . 34036 1 448 . 1 1 41 41 THR C C 13 174.345 0.400 . 1 . . . A 41 THR C . 34036 1 449 . 1 1 41 41 THR CA C 13 58.880 0.400 . 1 . . . A 41 THR CA . 34036 1 450 . 1 1 41 41 THR CB C 13 72.589 0.400 . 1 . . . A 41 THR CB . 34036 1 451 . 1 1 41 41 THR CG2 C 13 20.809 0.400 . 1 . . . A 41 THR CG2 . 34036 1 452 . 1 1 41 41 THR N N 15 105.754 0.400 . 1 . . . A 41 THR N . 34036 1 453 . 1 1 42 42 THR H H 1 9.646 0.020 . 1 . . . A 42 THR H . 34036 1 454 . 1 1 42 42 THR HA H 1 4.085 0.020 . 1 . . . A 42 THR HA . 34036 1 455 . 1 1 42 42 THR HB H 1 4.509 0.020 . 1 . . . A 42 THR HB . 34036 1 456 . 1 1 42 42 THR HG21 H 1 1.350 0.020 . 1 . . . A 42 THR HG21 . 34036 1 457 . 1 1 42 42 THR HG22 H 1 1.350 0.020 . 1 . . . A 42 THR HG22 . 34036 1 458 . 1 1 42 42 THR HG23 H 1 1.350 0.020 . 1 . . . A 42 THR HG23 . 34036 1 459 . 1 1 42 42 THR CA C 13 68.711 0.400 . 1 . . . A 42 THR CA . 34036 1 460 . 1 1 42 42 THR CB C 13 66.205 0.400 . 1 . . . A 42 THR CB . 34036 1 461 . 1 1 42 42 THR CG2 C 13 22.381 0.400 . 1 . . . A 42 THR CG2 . 34036 1 462 . 1 1 42 42 THR N N 15 120.330 0.400 . 1 . . . A 42 THR N . 34036 1 463 . 1 1 43 43 PRO HA H 1 4.339 0.020 . 1 . . . A 43 PRO HA . 34036 1 464 . 1 1 43 43 PRO HB2 H 1 2.361 0.020 . 2 . . . A 43 PRO HB2 . 34036 1 465 . 1 1 43 43 PRO HB3 H 1 1.802 0.020 . 2 . . . A 43 PRO HB3 . 34036 1 466 . 1 1 43 43 PRO HG2 H 1 2.145 0.020 . 2 . . . A 43 PRO HG2 . 34036 1 467 . 1 1 43 43 PRO HG3 H 1 1.990 0.020 . 2 . . . A 43 PRO HG3 . 34036 1 468 . 1 1 43 43 PRO HD2 H 1 3.880 0.020 . 2 . . . A 43 PRO HD2 . 34036 1 469 . 1 1 43 43 PRO HD3 H 1 3.720 0.020 . 2 . . . A 43 PRO HD3 . 34036 1 470 . 1 1 43 43 PRO C C 13 179.335 0.400 . 1 . . . A 43 PRO C . 34036 1 471 . 1 1 43 43 PRO CA C 13 65.351 0.400 . 1 . . . A 43 PRO CA . 34036 1 472 . 1 1 43 43 PRO CB C 13 30.326 0.400 . 1 . . . A 43 PRO CB . 34036 1 473 . 1 1 43 43 PRO CG C 13 27.563 0.400 . 1 . . . A 43 PRO CG . 34036 1 474 . 1 1 43 43 PRO CD C 13 49.024 0.400 . 1 . . . A 43 PRO CD . 34036 1 475 . 1 1 44 44 ASP H H 1 7.466 0.020 . 1 . . . A 44 ASP H . 34036 1 476 . 1 1 44 44 ASP HA H 1 4.620 0.020 . 1 . . . A 44 ASP HA . 34036 1 477 . 1 1 44 44 ASP HB2 H 1 2.609 0.020 . 2 . . . A 44 ASP HB2 . 34036 1 478 . 1 1 44 44 ASP HB3 H 1 2.505 0.020 . 2 . . . A 44 ASP HB3 . 34036 1 479 . 1 1 44 44 ASP C C 13 177.516 0.400 . 1 . . . A 44 ASP C . 34036 1 480 . 1 1 44 44 ASP CA C 13 57.047 0.400 . 1 . . . A 44 ASP CA . 34036 1 481 . 1 1 44 44 ASP CB C 13 40.697 0.400 . 1 . . . A 44 ASP CB . 34036 1 482 . 1 1 44 44 ASP N N 15 116.414 0.400 . 1 . . . A 44 ASP N . 34036 1 483 . 1 1 45 45 ARG H H 1 8.418 0.020 . 1 . . . A 45 ARG H . 34036 1 484 . 1 1 45 45 ARG HA H 1 3.818 0.020 . 1 . . . A 45 ARG HA . 34036 1 485 . 1 1 45 45 ARG HB2 H 1 1.969 0.020 . 2 . . . A 45 ARG HB2 . 34036 1 486 . 1 1 45 45 ARG HB3 H 1 1.471 0.020 . 2 . . . A 45 ARG HB3 . 34036 1 487 . 1 1 45 45 ARG HG2 H 1 1.830 0.020 . 2 . . . A 45 ARG HG2 . 34036 1 488 . 1 1 45 45 ARG HG3 H 1 1.511 0.020 . 2 . . . A 45 ARG HG3 . 34036 1 489 . 1 1 45 45 ARG HD2 H 1 2.985 0.020 . 2 . . . A 45 ARG HD2 . 34036 1 490 . 1 1 45 45 ARG HD3 H 1 2.933 0.020 . 2 . . . A 45 ARG HD3 . 34036 1 491 . 1 1 45 45 ARG HE H 1 7.055 0.020 . 1 . . . A 45 ARG HE . 34036 1 492 . 1 1 45 45 ARG HH21 H 1 6.758 0.020 . 2 . . . A 45 ARG HH21 . 34036 1 493 . 1 1 45 45 ARG HH22 H 1 6.758 0.020 . 2 . . . A 45 ARG HH22 . 34036 1 494 . 1 1 45 45 ARG C C 13 177.420 0.400 . 1 . . . A 45 ARG C . 34036 1 495 . 1 1 45 45 ARG CA C 13 59.723 0.400 . 1 . . . A 45 ARG CA . 34036 1 496 . 1 1 45 45 ARG CB C 13 29.189 0.400 . 1 . . . A 45 ARG CB . 34036 1 497 . 1 1 45 45 ARG CG C 13 28.766 0.400 . 1 . . . A 45 ARG CG . 34036 1 498 . 1 1 45 45 ARG CD C 13 43.270 0.400 . 1 . . . A 45 ARG CD . 34036 1 499 . 1 1 45 45 ARG N N 15 121.253 0.400 . 1 . . . A 45 ARG N . 34036 1 500 . 1 1 45 45 ARG NE N 15 85.818 0.400 . 1 . . . A 45 ARG NE . 34036 1 501 . 1 1 45 45 ARG NH2 N 15 72.213 0.400 . 1 . . . A 45 ARG NH2 . 34036 1 502 . 1 1 46 46 GLN H H 1 8.344 0.020 . 1 . . . A 46 GLN H . 34036 1 503 . 1 1 46 46 GLN HA H 1 3.793 0.020 . 1 . . . A 46 GLN HA . 34036 1 504 . 1 1 46 46 GLN HB2 H 1 2.090 0.020 . 2 . . . A 46 GLN HB2 . 34036 1 505 . 1 1 46 46 GLN HB3 H 1 1.959 0.020 . 2 . . . A 46 GLN HB3 . 34036 1 506 . 1 1 46 46 GLN HG2 H 1 2.680 0.020 . 2 . . . A 46 GLN HG2 . 34036 1 507 . 1 1 46 46 GLN HG3 H 1 2.680 0.020 . 2 . . . A 46 GLN HG3 . 34036 1 508 . 1 1 46 46 GLN HE21 H 1 7.417 0.020 . 2 . . . A 46 GLN HE21 . 34036 1 509 . 1 1 46 46 GLN HE22 H 1 6.576 0.020 . 2 . . . A 46 GLN HE22 . 34036 1 510 . 1 1 46 46 GLN C C 13 177.779 0.400 . 1 . . . A 46 GLN C . 34036 1 511 . 1 1 46 46 GLN CA C 13 59.303 0.400 . 1 . . . A 46 GLN CA . 34036 1 512 . 1 1 46 46 GLN CB C 13 26.857 0.400 . 1 . . . A 46 GLN CB . 34036 1 513 . 1 1 46 46 GLN CG C 13 33.371 0.400 . 1 . . . A 46 GLN CG . 34036 1 514 . 1 1 46 46 GLN N N 15 119.199 0.400 . 1 . . . A 46 GLN N . 34036 1 515 . 1 1 46 46 GLN NE2 N 15 109.999 0.400 . 1 . . . A 46 GLN NE2 . 34036 1 516 . 1 1 47 47 ALA H H 1 8.171 0.020 . 1 . . . A 47 ALA H . 34036 1 517 . 1 1 47 47 ALA HA H 1 4.261 0.020 . 1 . . . A 47 ALA HA . 34036 1 518 . 1 1 47 47 ALA HB1 H 1 1.550 0.020 . 1 . . . A 47 ALA HB1 . 34036 1 519 . 1 1 47 47 ALA HB2 H 1 1.550 0.020 . 1 . . . A 47 ALA HB2 . 34036 1 520 . 1 1 47 47 ALA HB3 H 1 1.550 0.020 . 1 . . . A 47 ALA HB3 . 34036 1 521 . 1 1 47 47 ALA C C 13 180.089 0.400 . 1 . . . A 47 ALA C . 34036 1 522 . 1 1 47 47 ALA CA C 13 54.449 0.400 . 1 . . . A 47 ALA CA . 34036 1 523 . 1 1 47 47 ALA CB C 13 17.510 0.400 . 1 . . . A 47 ALA CB . 34036 1 524 . 1 1 47 47 ALA N N 15 121.680 0.400 . 1 . . . A 47 ALA N . 34036 1 525 . 1 1 48 48 ALA H H 1 8.686 0.020 . 1 . . . A 48 ALA H . 34036 1 526 . 1 1 48 48 ALA HA H 1 3.785 0.020 . 1 . . . A 48 ALA HA . 34036 1 527 . 1 1 48 48 ALA HB1 H 1 1.394 0.020 . 1 . . . A 48 ALA HB1 . 34036 1 528 . 1 1 48 48 ALA HB2 H 1 1.394 0.020 . 1 . . . A 48 ALA HB2 . 34036 1 529 . 1 1 48 48 ALA HB3 H 1 1.394 0.020 . 1 . . . A 48 ALA HB3 . 34036 1 530 . 1 1 48 48 ALA C C 13 177.696 0.400 . 1 . . . A 48 ALA C . 34036 1 531 . 1 1 48 48 ALA CA C 13 55.053 0.400 . 1 . . . A 48 ALA CA . 34036 1 532 . 1 1 48 48 ALA CB C 13 17.007 0.400 . 1 . . . A 48 ALA CB . 34036 1 533 . 1 1 48 48 ALA N N 15 120.436 0.400 . 1 . . . A 48 ALA N . 34036 1 534 . 1 1 49 49 CYS H H 1 8.200 0.020 . 1 . . . A 49 CYS H . 34036 1 535 . 1 1 49 49 CYS HA H 1 3.988 0.020 . 1 . . . A 49 CYS HA . 34036 1 536 . 1 1 49 49 CYS HB2 H 1 3.681 0.020 . 2 . . . A 49 CYS HB2 . 34036 1 537 . 1 1 49 49 CYS HB3 H 1 2.696 0.020 . 2 . . . A 49 CYS HB3 . 34036 1 538 . 1 1 49 49 CYS C C 13 174.309 0.400 . 1 . . . A 49 CYS C . 34036 1 539 . 1 1 49 49 CYS CA C 13 60.154 0.400 . 1 . . . A 49 CYS CA . 34036 1 540 . 1 1 49 49 CYS CB C 13 33.934 0.400 . 1 . . . A 49 CYS CB . 34036 1 541 . 1 1 49 49 CYS N N 15 117.230 0.400 . 1 . . . A 49 CYS N . 34036 1 542 . 1 1 50 50 ASN H H 1 8.204 0.020 . 1 . . . A 50 ASN H . 34036 1 543 . 1 1 50 50 ASN HA H 1 4.410 0.020 . 1 . . . A 50 ASN HA . 34036 1 544 . 1 1 50 50 ASN HB2 H 1 2.851 0.020 . 2 . . . A 50 ASN HB2 . 34036 1 545 . 1 1 50 50 ASN HB3 H 1 2.798 0.020 . 2 . . . A 50 ASN HB3 . 34036 1 546 . 1 1 50 50 ASN HD21 H 1 7.268 0.020 . 2 . . . A 50 ASN HD21 . 34036 1 547 . 1 1 50 50 ASN HD22 H 1 7.212 0.020 . 2 . . . A 50 ASN HD22 . 34036 1 548 . 1 1 50 50 ASN C C 13 177.995 0.400 . 1 . . . A 50 ASN C . 34036 1 549 . 1 1 50 50 ASN CA C 13 56.531 0.400 . 1 . . . A 50 ASN CA . 34036 1 550 . 1 1 50 50 ASN CB C 13 37.964 0.400 . 1 . . . A 50 ASN CB . 34036 1 551 . 1 1 50 50 ASN N N 15 120.069 0.400 . 1 . . . A 50 ASN N . 34036 1 552 . 1 1 50 50 ASN ND2 N 15 114.865 0.400 . 1 . . . A 50 ASN ND2 . 34036 1 553 . 1 1 51 51 CYS H H 1 8.613 0.020 . 1 . . . A 51 CYS H . 34036 1 554 . 1 1 51 51 CYS HA H 1 4.454 0.020 . 1 . . . A 51 CYS HA . 34036 1 555 . 1 1 51 51 CYS HB2 H 1 3.169 0.020 . 2 . . . A 51 CYS HB2 . 34036 1 556 . 1 1 51 51 CYS HB3 H 1 2.863 0.020 . 2 . . . A 51 CYS HB3 . 34036 1 557 . 1 1 51 51 CYS C C 13 176.762 0.400 . 1 . . . A 51 CYS C . 34036 1 558 . 1 1 51 51 CYS CA C 13 56.404 0.400 . 1 . . . A 51 CYS CA . 34036 1 559 . 1 1 51 51 CYS CB C 13 35.615 0.400 . 1 . . . A 51 CYS CB . 34036 1 560 . 1 1 51 51 CYS N N 15 118.572 0.400 . 1 . . . A 51 CYS N . 34036 1 561 . 1 1 52 52 LEU H H 1 8.498 0.020 . 1 . . . A 52 LEU H . 34036 1 562 . 1 1 52 52 LEU HA H 1 3.923 0.020 . 1 . . . A 52 LEU HA . 34036 1 563 . 1 1 52 52 LEU HB2 H 1 2.151 0.020 . 2 . . . A 52 LEU HB2 . 34036 1 564 . 1 1 52 52 LEU HB3 H 1 1.218 0.020 . 2 . . . A 52 LEU HB3 . 34036 1 565 . 1 1 52 52 LEU HG H 1 1.909 0.020 . 1 . . . A 52 LEU HG . 34036 1 566 . 1 1 52 52 LEU HD11 H 1 0.797 0.020 . 2 . . . A 52 LEU HD11 . 34036 1 567 . 1 1 52 52 LEU HD12 H 1 0.797 0.020 . 2 . . . A 52 LEU HD12 . 34036 1 568 . 1 1 52 52 LEU HD13 H 1 0.797 0.020 . 2 . . . A 52 LEU HD13 . 34036 1 569 . 1 1 52 52 LEU HD21 H 1 0.713 0.020 . 2 . . . A 52 LEU HD21 . 34036 1 570 . 1 1 52 52 LEU HD22 H 1 0.713 0.020 . 2 . . . A 52 LEU HD22 . 34036 1 571 . 1 1 52 52 LEU HD23 H 1 0.713 0.020 . 2 . . . A 52 LEU HD23 . 34036 1 572 . 1 1 52 52 LEU C C 13 177.229 0.400 . 1 . . . A 52 LEU C . 34036 1 573 . 1 1 52 52 LEU CA C 13 57.343 0.400 . 1 . . . A 52 LEU CA . 34036 1 574 . 1 1 52 52 LEU CB C 13 41.247 0.400 . 1 . . . A 52 LEU CB . 34036 1 575 . 1 1 52 52 LEU CG C 13 25.965 0.400 . 1 . . . A 52 LEU CG . 34036 1 576 . 1 1 52 52 LEU CD1 C 13 25.589 0.400 . 2 . . . A 52 LEU CD1 . 34036 1 577 . 1 1 52 52 LEU CD2 C 13 23.157 0.400 . 2 . . . A 52 LEU CD2 . 34036 1 578 . 1 1 52 52 LEU N N 15 121.132 0.400 . 1 . . . A 52 LEU N . 34036 1 579 . 1 1 53 53 LYS H H 1 8.330 0.020 . 1 . . . A 53 LYS H . 34036 1 580 . 1 1 53 53 LYS HA H 1 3.834 0.020 . 1 . . . A 53 LYS HA . 34036 1 581 . 1 1 53 53 LYS HB2 H 1 1.955 0.020 . 2 . . . A 53 LYS HB2 . 34036 1 582 . 1 1 53 53 LYS HB3 H 1 1.955 0.020 . 2 . . . A 53 LYS HB3 . 34036 1 583 . 1 1 53 53 LYS HG2 H 1 1.749 0.020 . 2 . . . A 53 LYS HG2 . 34036 1 584 . 1 1 53 53 LYS HG3 H 1 1.307 0.020 . 2 . . . A 53 LYS HG3 . 34036 1 585 . 1 1 53 53 LYS HD2 H 1 1.817 0.020 . 2 . . . A 53 LYS HD2 . 34036 1 586 . 1 1 53 53 LYS HD3 H 1 1.770 0.020 . 2 . . . A 53 LYS HD3 . 34036 1 587 . 1 1 53 53 LYS HE2 H 1 3.028 0.020 . 2 . . . A 53 LYS HE2 . 34036 1 588 . 1 1 53 53 LYS HE3 H 1 3.028 0.020 . 2 . . . A 53 LYS HE3 . 34036 1 589 . 1 1 53 53 LYS C C 13 178.844 0.400 . 1 . . . A 53 LYS C . 34036 1 590 . 1 1 53 53 LYS CA C 13 59.992 0.400 . 1 . . . A 53 LYS CA . 34036 1 591 . 1 1 53 53 LYS CB C 13 31.825 0.400 . 1 . . . A 53 LYS CB . 34036 1 592 . 1 1 53 53 LYS CG C 13 25.897 0.400 . 1 . . . A 53 LYS CG . 34036 1 593 . 1 1 53 53 LYS CD C 13 29.235 0.400 . 1 . . . A 53 LYS CD . 34036 1 594 . 1 1 53 53 LYS CE C 13 41.875 0.400 . 1 . . . A 53 LYS CE . 34036 1 595 . 1 1 53 53 LYS N N 15 118.477 0.400 . 1 . . . A 53 LYS N . 34036 1 596 . 1 1 54 54 SER H H 1 7.893 0.020 . 1 . . . A 54 SER H . 34036 1 597 . 1 1 54 54 SER HA H 1 4.242 0.020 . 1 . . . A 54 SER HA . 34036 1 598 . 1 1 54 54 SER HB2 H 1 3.986 0.020 . 2 . . . A 54 SER HB2 . 34036 1 599 . 1 1 54 54 SER HB3 H 1 3.986 0.020 . 2 . . . A 54 SER HB3 . 34036 1 600 . 1 1 54 54 SER C C 13 176.511 0.400 . 1 . . . A 54 SER C . 34036 1 601 . 1 1 54 54 SER CA C 13 60.673 0.400 . 1 . . . A 54 SER CA . 34036 1 602 . 1 1 54 54 SER CB C 13 62.194 0.400 . 1 . . . A 54 SER CB . 34036 1 603 . 1 1 54 54 SER N N 15 113.609 0.400 . 1 . . . A 54 SER N . 34036 1 604 . 1 1 55 55 ALA H H 1 8.206 0.020 . 1 . . . A 55 ALA H . 34036 1 605 . 1 1 55 55 ALA HA H 1 4.173 0.020 . 1 . . . A 55 ALA HA . 34036 1 606 . 1 1 55 55 ALA HB1 H 1 1.399 0.020 . 1 . . . A 55 ALA HB1 . 34036 1 607 . 1 1 55 55 ALA HB2 H 1 1.399 0.020 . 1 . . . A 55 ALA HB2 . 34036 1 608 . 1 1 55 55 ALA HB3 H 1 1.399 0.020 . 1 . . . A 55 ALA HB3 . 34036 1 609 . 1 1 55 55 ALA C C 13 179.526 0.400 . 1 . . . A 55 ALA C . 34036 1 610 . 1 1 55 55 ALA CA C 13 53.890 0.400 . 1 . . . A 55 ALA CA . 34036 1 611 . 1 1 55 55 ALA CB C 13 17.978 0.400 . 1 . . . A 55 ALA CB . 34036 1 612 . 1 1 55 55 ALA N N 15 123.780 0.400 . 1 . . . A 55 ALA N . 34036 1 613 . 1 1 56 56 ALA H H 1 8.284 0.020 . 1 . . . A 56 ALA H . 34036 1 614 . 1 1 56 56 ALA HA H 1 3.836 0.020 . 1 . . . A 56 ALA HA . 34036 1 615 . 1 1 56 56 ALA HB1 H 1 1.392 0.020 . 1 . . . A 56 ALA HB1 . 34036 1 616 . 1 1 56 56 ALA HB2 H 1 1.392 0.020 . 1 . . . A 56 ALA HB2 . 34036 1 617 . 1 1 56 56 ALA HB3 H 1 1.392 0.020 . 1 . . . A 56 ALA HB3 . 34036 1 618 . 1 1 56 56 ALA C C 13 178.449 0.400 . 1 . . . A 56 ALA C . 34036 1 619 . 1 1 56 56 ALA CA C 13 54.574 0.400 . 1 . . . A 56 ALA CA . 34036 1 620 . 1 1 56 56 ALA CB C 13 17.763 0.400 . 1 . . . A 56 ALA CB . 34036 1 621 . 1 1 56 56 ALA N N 15 119.015 0.400 . 1 . . . A 56 ALA N . 34036 1 622 . 1 1 57 57 GLY H H 1 7.520 0.020 . 1 . . . A 57 GLY H . 34036 1 623 . 1 1 57 57 GLY HA2 H 1 3.996 0.020 . 2 . . . A 57 GLY HA2 . 34036 1 624 . 1 1 57 57 GLY HA3 H 1 3.930 0.020 . 2 . . . A 57 GLY HA3 . 34036 1 625 . 1 1 57 57 GLY C C 13 173.938 0.400 . 1 . . . A 57 GLY C . 34036 1 626 . 1 1 57 57 GLY CA C 13 45.634 0.400 . 1 . . . A 57 GLY CA . 34036 1 627 . 1 1 57 57 GLY N N 15 101.415 0.400 . 1 . . . A 57 GLY N . 34036 1 628 . 1 1 58 58 SER H H 1 7.529 0.020 . 1 . . . A 58 SER H . 34036 1 629 . 1 1 58 58 SER HA H 1 4.595 0.020 . 1 . . . A 58 SER HA . 34036 1 630 . 1 1 58 58 SER HB2 H 1 3.988 0.020 . 2 . . . A 58 SER HB2 . 34036 1 631 . 1 1 58 58 SER HB3 H 1 3.988 0.020 . 2 . . . A 58 SER HB3 . 34036 1 632 . 1 1 58 58 SER C C 13 173.113 0.400 . 1 . . . A 58 SER C . 34036 1 633 . 1 1 58 58 SER CA C 13 57.942 0.400 . 1 . . . A 58 SER CA . 34036 1 634 . 1 1 58 58 SER CB C 13 63.719 0.400 . 1 . . . A 58 SER CB . 34036 1 635 . 1 1 58 58 SER N N 15 113.384 0.400 . 1 . . . A 58 SER N . 34036 1 636 . 1 1 59 59 ILE H H 1 7.291 0.020 . 1 . . . A 59 ILE H . 34036 1 637 . 1 1 59 59 ILE HA H 1 4.272 0.020 . 1 . . . A 59 ILE HA . 34036 1 638 . 1 1 59 59 ILE HB H 1 1.963 0.020 . 1 . . . A 59 ILE HB . 34036 1 639 . 1 1 59 59 ILE HG12 H 1 1.183 0.020 . 2 . . . A 59 ILE HG12 . 34036 1 640 . 1 1 59 59 ILE HG13 H 1 1.560 0.020 . 2 . . . A 59 ILE HG13 . 34036 1 641 . 1 1 59 59 ILE HG21 H 1 0.725 0.020 . 1 . . . A 59 ILE HG21 . 34036 1 642 . 1 1 59 59 ILE HG22 H 1 0.725 0.020 . 1 . . . A 59 ILE HG22 . 34036 1 643 . 1 1 59 59 ILE HG23 H 1 0.725 0.020 . 1 . . . A 59 ILE HG23 . 34036 1 644 . 1 1 59 59 ILE HD11 H 1 0.704 0.020 . 1 . . . A 59 ILE HD11 . 34036 1 645 . 1 1 59 59 ILE HD12 H 1 0.704 0.020 . 1 . . . A 59 ILE HD12 . 34036 1 646 . 1 1 59 59 ILE HD13 H 1 0.704 0.020 . 1 . . . A 59 ILE HD13 . 34036 1 647 . 1 1 59 59 ILE C C 13 175.135 0.400 . 1 . . . A 59 ILE C . 34036 1 648 . 1 1 59 59 ILE CA C 13 59.105 0.400 . 1 . . . A 59 ILE CA . 34036 1 649 . 1 1 59 59 ILE CB C 13 36.579 0.400 . 1 . . . A 59 ILE CB . 34036 1 650 . 1 1 59 59 ILE CG1 C 13 25.901 0.400 . 1 . . . A 59 ILE CG1 . 34036 1 651 . 1 1 59 59 ILE CG2 C 13 17.098 0.400 . 1 . . . A 59 ILE CG2 . 34036 1 652 . 1 1 59 59 ILE CD1 C 13 12.476 0.400 . 1 . . . A 59 ILE CD1 . 34036 1 653 . 1 1 59 59 ILE N N 15 122.596 0.400 . 1 . . . A 59 ILE N . 34036 1 654 . 1 1 60 60 THR H H 1 8.226 0.020 . 1 . . . A 60 THR H . 34036 1 655 . 1 1 60 60 THR HA H 1 4.077 0.020 . 1 . . . A 60 THR HA . 34036 1 656 . 1 1 60 60 THR HB H 1 4.167 0.020 . 1 . . . A 60 THR HB . 34036 1 657 . 1 1 60 60 THR HG1 H 1 4.748 0.020 . 1 . . . A 60 THR HG1 . 34036 1 658 . 1 1 60 60 THR HG21 H 1 1.272 0.020 . 1 . . . A 60 THR HG21 . 34036 1 659 . 1 1 60 60 THR HG22 H 1 1.272 0.020 . 1 . . . A 60 THR HG22 . 34036 1 660 . 1 1 60 60 THR HG23 H 1 1.272 0.020 . 1 . . . A 60 THR HG23 . 34036 1 661 . 1 1 60 60 THR C C 13 174.752 0.400 . 1 . . . A 60 THR C . 34036 1 662 . 1 1 60 60 THR CA C 13 63.893 0.400 . 1 . . . A 60 THR CA . 34036 1 663 . 1 1 60 60 THR CB C 13 68.219 0.400 . 1 . . . A 60 THR CB . 34036 1 664 . 1 1 60 60 THR CG2 C 13 21.446 0.400 . 1 . . . A 60 THR CG2 . 34036 1 665 . 1 1 60 60 THR N N 15 121.703 0.400 . 1 . . . A 60 THR N . 34036 1 666 . 1 1 61 61 LYS H H 1 8.276 0.020 . 1 . . . A 61 LYS H . 34036 1 667 . 1 1 61 61 LYS HA H 1 4.240 0.020 . 1 . . . A 61 LYS HA . 34036 1 668 . 1 1 61 61 LYS HB2 H 1 2.089 0.020 . 2 . . . A 61 LYS HB2 . 34036 1 669 . 1 1 61 61 LYS HB3 H 1 1.700 0.020 . 2 . . . A 61 LYS HB3 . 34036 1 670 . 1 1 61 61 LYS HG2 H 1 1.454 0.020 . 2 . . . A 61 LYS HG2 . 34036 1 671 . 1 1 61 61 LYS HG3 H 1 1.392 0.020 . 2 . . . A 61 LYS HG3 . 34036 1 672 . 1 1 61 61 LYS HD2 H 1 1.665 0.020 . 2 . . . A 61 LYS HD2 . 34036 1 673 . 1 1 61 61 LYS HD3 H 1 1.665 0.020 . 2 . . . A 61 LYS HD3 . 34036 1 674 . 1 1 61 61 LYS HE2 H 1 3.007 0.020 . 2 . . . A 61 LYS HE2 . 34036 1 675 . 1 1 61 61 LYS HE3 H 1 3.007 0.020 . 2 . . . A 61 LYS HE3 . 34036 1 676 . 1 1 61 61 LYS C C 13 174.572 0.400 . 1 . . . A 61 LYS C . 34036 1 677 . 1 1 61 61 LYS CA C 13 55.041 0.400 . 1 . . . A 61 LYS CA . 34036 1 678 . 1 1 61 61 LYS CB C 13 30.207 0.400 . 1 . . . A 61 LYS CB . 34036 1 679 . 1 1 61 61 LYS CG C 13 24.538 0.400 . 1 . . . A 61 LYS CG . 34036 1 680 . 1 1 61 61 LYS CD C 13 28.263 0.400 . 1 . . . A 61 LYS CD . 34036 1 681 . 1 1 61 61 LYS CE C 13 41.527 0.400 . 1 . . . A 61 LYS CE . 34036 1 682 . 1 1 61 61 LYS N N 15 119.057 0.400 . 1 . . . A 61 LYS N . 34036 1 683 . 1 1 62 62 LEU H H 1 7.345 0.020 . 1 . . . A 62 LEU H . 34036 1 684 . 1 1 62 62 LEU HA H 1 3.816 0.020 . 1 . . . A 62 LEU HA . 34036 1 685 . 1 1 62 62 LEU HB2 H 1 1.709 0.020 . 2 . . . A 62 LEU HB2 . 34036 1 686 . 1 1 62 62 LEU HB3 H 1 1.540 0.020 . 2 . . . A 62 LEU HB3 . 34036 1 687 . 1 1 62 62 LEU HG H 1 1.366 0.020 . 1 . . . A 62 LEU HG . 34036 1 688 . 1 1 62 62 LEU HD11 H 1 0.873 0.020 . 2 . . . A 62 LEU HD11 . 34036 1 689 . 1 1 62 62 LEU HD12 H 1 0.873 0.020 . 2 . . . A 62 LEU HD12 . 34036 1 690 . 1 1 62 62 LEU HD13 H 1 0.873 0.020 . 2 . . . A 62 LEU HD13 . 34036 1 691 . 1 1 62 62 LEU HD21 H 1 0.827 0.020 . 2 . . . A 62 LEU HD21 . 34036 1 692 . 1 1 62 62 LEU HD22 H 1 0.827 0.020 . 2 . . . A 62 LEU HD22 . 34036 1 693 . 1 1 62 62 LEU HD23 H 1 0.827 0.020 . 2 . . . A 62 LEU HD23 . 34036 1 694 . 1 1 62 62 LEU C C 13 174.931 0.400 . 1 . . . A 62 LEU C . 34036 1 695 . 1 1 62 62 LEU CA C 13 55.705 0.400 . 1 . . . A 62 LEU CA . 34036 1 696 . 1 1 62 62 LEU CB C 13 41.468 0.400 . 1 . . . A 62 LEU CB . 34036 1 697 . 1 1 62 62 LEU CG C 13 26.364 0.400 . 1 . . . A 62 LEU CG . 34036 1 698 . 1 1 62 62 LEU CD1 C 13 24.173 0.400 . 2 . . . A 62 LEU CD1 . 34036 1 699 . 1 1 62 62 LEU CD2 C 13 25.679 0.400 . 2 . . . A 62 LEU CD2 . 34036 1 700 . 1 1 62 62 LEU N N 15 120.309 0.400 . 1 . . . A 62 LEU N . 34036 1 701 . 1 1 63 63 ASN H H 1 9.121 0.020 . 1 . . . A 63 ASN H . 34036 1 702 . 1 1 63 63 ASN HA H 1 4.865 0.020 . 1 . . . A 63 ASN HA . 34036 1 703 . 1 1 63 63 ASN HB2 H 1 2.648 0.020 . 2 . . . A 63 ASN HB2 . 34036 1 704 . 1 1 63 63 ASN HB3 H 1 2.354 0.020 . 2 . . . A 63 ASN HB3 . 34036 1 705 . 1 1 63 63 ASN HD21 H 1 7.567 0.020 . 2 . . . A 63 ASN HD21 . 34036 1 706 . 1 1 63 63 ASN HD22 H 1 6.917 0.020 . 2 . . . A 63 ASN HD22 . 34036 1 707 . 1 1 63 63 ASN C C 13 174.273 0.400 . 1 . . . A 63 ASN C . 34036 1 708 . 1 1 63 63 ASN CA C 13 51.723 0.400 . 1 . . . A 63 ASN CA . 34036 1 709 . 1 1 63 63 ASN CB C 13 37.864 0.400 . 1 . . . A 63 ASN CB . 34036 1 710 . 1 1 63 63 ASN N N 15 126.938 0.400 . 1 . . . A 63 ASN N . 34036 1 711 . 1 1 63 63 ASN ND2 N 15 113.023 0.400 . 1 . . . A 63 ASN ND2 . 34036 1 712 . 1 1 64 64 THR H H 1 8.615 0.020 . 1 . . . A 64 THR H . 34036 1 713 . 1 1 64 64 THR HA H 1 3.714 0.020 . 1 . . . A 64 THR HA . 34036 1 714 . 1 1 64 64 THR HB H 1 4.249 0.020 . 1 . . . A 64 THR HB . 34036 1 715 . 1 1 64 64 THR HG21 H 1 1.240 0.020 . 1 . . . A 64 THR HG21 . 34036 1 716 . 1 1 64 64 THR HG22 H 1 1.240 0.020 . 1 . . . A 64 THR HG22 . 34036 1 717 . 1 1 64 64 THR HG23 H 1 1.240 0.020 . 1 . . . A 64 THR HG23 . 34036 1 718 . 1 1 64 64 THR C C 13 175.925 0.400 . 1 . . . A 64 THR C . 34036 1 719 . 1 1 64 64 THR CA C 13 65.089 0.400 . 1 . . . A 64 THR CA . 34036 1 720 . 1 1 64 64 THR CB C 13 67.173 0.400 . 1 . . . A 64 THR CB . 34036 1 721 . 1 1 64 64 THR CG2 C 13 21.819 0.400 . 1 . . . A 64 THR CG2 . 34036 1 722 . 1 1 64 64 THR N N 15 119.943 0.400 . 1 . . . A 64 THR N . 34036 1 723 . 1 1 65 65 ASN H H 1 8.107 0.020 . 1 . . . A 65 ASN H . 34036 1 724 . 1 1 65 65 ASN HA H 1 4.490 0.020 . 1 . . . A 65 ASN HA . 34036 1 725 . 1 1 65 65 ASN HB2 H 1 2.926 0.020 . 2 . . . A 65 ASN HB2 . 34036 1 726 . 1 1 65 65 ASN HB3 H 1 2.841 0.020 . 2 . . . A 65 ASN HB3 . 34036 1 727 . 1 1 65 65 ASN HD21 H 1 7.612 0.020 . 2 . . . A 65 ASN HD21 . 34036 1 728 . 1 1 65 65 ASN HD22 H 1 7.011 0.020 . 2 . . . A 65 ASN HD22 . 34036 1 729 . 1 1 65 65 ASN C C 13 177.145 0.400 . 1 . . . A 65 ASN C . 34036 1 730 . 1 1 65 65 ASN CA C 13 55.645 0.400 . 1 . . . A 65 ASN CA . 34036 1 731 . 1 1 65 65 ASN CB C 13 37.038 0.400 . 1 . . . A 65 ASN CB . 34036 1 732 . 1 1 65 65 ASN N N 15 121.722 0.400 . 1 . . . A 65 ASN N . 34036 1 733 . 1 1 65 65 ASN ND2 N 15 113.229 0.400 . 1 . . . A 65 ASN ND2 . 34036 1 734 . 1 1 66 66 ASN H H 1 8.432 0.020 . 1 . . . A 66 ASN H . 34036 1 735 . 1 1 66 66 ASN HA H 1 4.335 0.020 . 1 . . . A 66 ASN HA . 34036 1 736 . 1 1 66 66 ASN HB2 H 1 2.461 0.020 . 2 . . . A 66 ASN HB2 . 34036 1 737 . 1 1 66 66 ASN HB3 H 1 1.608 0.020 . 2 . . . A 66 ASN HB3 . 34036 1 738 . 1 1 66 66 ASN HD21 H 1 6.996 0.020 . 2 . . . A 66 ASN HD21 . 34036 1 739 . 1 1 66 66 ASN HD22 H 1 6.885 0.020 . 2 . . . A 66 ASN HD22 . 34036 1 740 . 1 1 66 66 ASN C C 13 177.025 0.400 . 1 . . . A 66 ASN C . 34036 1 741 . 1 1 66 66 ASN CA C 13 54.255 0.400 . 1 . . . A 66 ASN CA . 34036 1 742 . 1 1 66 66 ASN CB C 13 34.866 0.400 . 1 . . . A 66 ASN CB . 34036 1 743 . 1 1 66 66 ASN N N 15 122.388 0.400 . 1 . . . A 66 ASN N . 34036 1 744 . 1 1 66 66 ASN ND2 N 15 108.603 0.400 . 1 . . . A 66 ASN ND2 . 34036 1 745 . 1 1 67 67 ALA H H 1 8.126 0.020 . 1 . . . A 67 ALA H . 34036 1 746 . 1 1 67 67 ALA HA H 1 3.858 0.020 . 1 . . . A 67 ALA HA . 34036 1 747 . 1 1 67 67 ALA HB1 H 1 1.343 0.020 . 1 . . . A 67 ALA HB1 . 34036 1 748 . 1 1 67 67 ALA HB2 H 1 1.343 0.020 . 1 . . . A 67 ALA HB2 . 34036 1 749 . 1 1 67 67 ALA HB3 H 1 1.343 0.020 . 1 . . . A 67 ALA HB3 . 34036 1 750 . 1 1 67 67 ALA C C 13 176.403 0.400 . 1 . . . A 67 ALA C . 34036 1 751 . 1 1 67 67 ALA CA C 13 55.163 0.400 . 1 . . . A 67 ALA CA . 34036 1 752 . 1 1 67 67 ALA CB C 13 16.921 0.400 . 1 . . . A 67 ALA CB . 34036 1 753 . 1 1 67 67 ALA N N 15 121.977 0.400 . 1 . . . A 67 ALA N . 34036 1 754 . 1 1 68 68 ALA H H 1 7.670 0.020 . 1 . . . A 68 ALA H . 34036 1 755 . 1 1 68 68 ALA HA H 1 4.158 0.020 . 1 . . . A 68 ALA HA . 34036 1 756 . 1 1 68 68 ALA HB1 H 1 1.587 0.020 . 1 . . . A 68 ALA HB1 . 34036 1 757 . 1 1 68 68 ALA HB2 H 1 1.587 0.020 . 1 . . . A 68 ALA HB2 . 34036 1 758 . 1 1 68 68 ALA HB3 H 1 1.587 0.020 . 1 . . . A 68 ALA HB3 . 34036 1 759 . 1 1 68 68 ALA C C 13 179.024 0.400 . 1 . . . A 68 ALA C . 34036 1 760 . 1 1 68 68 ALA CA C 13 53.531 0.400 . 1 . . . A 68 ALA CA . 34036 1 761 . 1 1 68 68 ALA CB C 13 17.692 0.400 . 1 . . . A 68 ALA CB . 34036 1 762 . 1 1 68 68 ALA N N 15 114.530 0.400 . 1 . . . A 68 ALA N . 34036 1 763 . 1 1 69 69 ALA H H 1 7.769 0.020 . 1 . . . A 69 ALA H . 34036 1 764 . 1 1 69 69 ALA HA H 1 4.385 0.020 . 1 . . . A 69 ALA HA . 34036 1 765 . 1 1 69 69 ALA HB1 H 1 1.578 0.020 . 1 . . . A 69 ALA HB1 . 34036 1 766 . 1 1 69 69 ALA HB2 H 1 1.578 0.020 . 1 . . . A 69 ALA HB2 . 34036 1 767 . 1 1 69 69 ALA HB3 H 1 1.578 0.020 . 1 . . . A 69 ALA HB3 . 34036 1 768 . 1 1 69 69 ALA C C 13 177.564 0.400 . 1 . . . A 69 ALA C . 34036 1 769 . 1 1 69 69 ALA CA C 13 51.978 0.400 . 1 . . . A 69 ALA CA . 34036 1 770 . 1 1 69 69 ALA CB C 13 18.889 0.400 . 1 . . . A 69 ALA CB . 34036 1 771 . 1 1 69 69 ALA N N 15 118.151 0.400 . 1 . . . A 69 ALA N . 34036 1 772 . 1 1 70 70 LEU H H 1 7.573 0.020 . 1 . . . A 70 LEU H . 34036 1 773 . 1 1 70 70 LEU HA H 1 4.198 0.020 . 1 . . . A 70 LEU HA . 34036 1 774 . 1 1 70 70 LEU HB2 H 1 2.257 0.020 . 2 . . . A 70 LEU HB2 . 34036 1 775 . 1 1 70 70 LEU HB3 H 1 2.012 0.020 . 2 . . . A 70 LEU HB3 . 34036 1 776 . 1 1 70 70 LEU HG H 1 1.480 0.020 . 1 . . . A 70 LEU HG . 34036 1 777 . 1 1 70 70 LEU HD11 H 1 1.088 0.020 . 2 . . . A 70 LEU HD11 . 34036 1 778 . 1 1 70 70 LEU HD12 H 1 1.088 0.020 . 2 . . . A 70 LEU HD12 . 34036 1 779 . 1 1 70 70 LEU HD13 H 1 1.088 0.020 . 2 . . . A 70 LEU HD13 . 34036 1 780 . 1 1 70 70 LEU HD21 H 1 1.031 0.020 . 2 . . . A 70 LEU HD21 . 34036 1 781 . 1 1 70 70 LEU HD22 H 1 1.031 0.020 . 2 . . . A 70 LEU HD22 . 34036 1 782 . 1 1 70 70 LEU HD23 H 1 1.031 0.020 . 2 . . . A 70 LEU HD23 . 34036 1 783 . 1 1 70 70 LEU CA C 13 59.736 0.400 . 1 . . . A 70 LEU CA . 34036 1 784 . 1 1 70 70 LEU CB C 13 38.696 0.400 . 1 . . . A 70 LEU CB . 34036 1 785 . 1 1 70 70 LEU CG C 13 27.007 0.400 . 1 . . . A 70 LEU CG . 34036 1 786 . 1 1 70 70 LEU CD1 C 13 24.662 0.400 . 2 . . . A 70 LEU CD1 . 34036 1 787 . 1 1 70 70 LEU CD2 C 13 25.607 0.400 . 2 . . . A 70 LEU CD2 . 34036 1 788 . 1 1 70 70 LEU N N 15 118.086 0.400 . 1 . . . A 70 LEU N . 34036 1 789 . 1 1 71 71 PRO HA H 1 3.905 0.020 . 1 . . . A 71 PRO HA . 34036 1 790 . 1 1 71 71 PRO HB2 H 1 2.178 0.020 . 2 . . . A 71 PRO HB2 . 34036 1 791 . 1 1 71 71 PRO HB3 H 1 1.991 0.020 . 2 . . . A 71 PRO HB3 . 34036 1 792 . 1 1 71 71 PRO HG2 H 1 2.376 0.020 . 2 . . . A 71 PRO HG2 . 34036 1 793 . 1 1 71 71 PRO HG3 H 1 1.719 0.020 . 2 . . . A 71 PRO HG3 . 34036 1 794 . 1 1 71 71 PRO HD2 H 1 3.702 0.020 . 2 . . . A 71 PRO HD2 . 34036 1 795 . 1 1 71 71 PRO HD3 H 1 3.924 0.020 . 2 . . . A 71 PRO HD3 . 34036 1 796 . 1 1 71 71 PRO C C 13 178.210 0.400 . 1 . . . A 71 PRO C . 34036 1 797 . 1 1 71 71 PRO CA C 13 66.541 0.400 . 1 . . . A 71 PRO CA . 34036 1 798 . 1 1 71 71 PRO CB C 13 29.658 0.400 . 1 . . . A 71 PRO CB . 34036 1 799 . 1 1 71 71 PRO CG C 13 28.356 0.400 . 1 . . . A 71 PRO CG . 34036 1 800 . 1 1 71 71 PRO CD C 13 48.435 0.400 . 1 . . . A 71 PRO CD . 34036 1 801 . 1 1 72 72 GLY H H 1 8.473 0.020 . 1 . . . A 72 GLY H . 34036 1 802 . 1 1 72 72 GLY HA2 H 1 3.933 0.020 . 2 . . . A 72 GLY HA2 . 34036 1 803 . 1 1 72 72 GLY HA3 H 1 3.933 0.020 . 2 . . . A 72 GLY HA3 . 34036 1 804 . 1 1 72 72 GLY C C 13 178.066 0.400 . 1 . . . A 72 GLY C . 34036 1 805 . 1 1 72 72 GLY CA C 13 46.484 0.400 . 1 . . . A 72 GLY CA . 34036 1 806 . 1 1 72 72 GLY N N 15 105.966 0.400 . 1 . . . A 72 GLY N . 34036 1 807 . 1 1 73 73 LYS H H 1 8.411 0.020 . 1 . . . A 73 LYS H . 34036 1 808 . 1 1 73 73 LYS HA H 1 4.188 0.020 . 1 . . . A 73 LYS HA . 34036 1 809 . 1 1 73 73 LYS HB2 H 1 1.940 0.020 . 2 . . . A 73 LYS HB2 . 34036 1 810 . 1 1 73 73 LYS HB3 H 1 1.594 0.020 . 2 . . . A 73 LYS HB3 . 34036 1 811 . 1 1 73 73 LYS HG2 H 1 1.595 0.020 . 2 . . . A 73 LYS HG2 . 34036 1 812 . 1 1 73 73 LYS HG3 H 1 1.533 0.020 . 2 . . . A 73 LYS HG3 . 34036 1 813 . 1 1 73 73 LYS HD2 H 1 1.682 0.020 . 2 . . . A 73 LYS HD2 . 34036 1 814 . 1 1 73 73 LYS HD3 H 1 1.682 0.020 . 2 . . . A 73 LYS HD3 . 34036 1 815 . 1 1 73 73 LYS HE2 H 1 3.110 0.020 . 2 . . . A 73 LYS HE2 . 34036 1 816 . 1 1 73 73 LYS HE3 H 1 2.977 0.020 . 2 . . . A 73 LYS HE3 . 34036 1 817 . 1 1 73 73 LYS C C 13 177.971 0.400 . 1 . . . A 73 LYS C . 34036 1 818 . 1 1 73 73 LYS CA C 13 57.592 0.400 . 1 . . . A 73 LYS CA . 34036 1 819 . 1 1 73 73 LYS CB C 13 32.088 0.400 . 1 . . . A 73 LYS CB . 34036 1 820 . 1 1 73 73 LYS CG C 13 24.939 0.400 . 1 . . . A 73 LYS CG . 34036 1 821 . 1 1 73 73 LYS CD C 13 27.969 0.400 . 1 . . . A 73 LYS CD . 34036 1 822 . 1 1 73 73 LYS CE C 13 41.589 0.400 . 1 . . . A 73 LYS CE . 34036 1 823 . 1 1 73 73 LYS N N 15 121.590 0.400 . 1 . . . A 73 LYS N . 34036 1 824 . 1 1 74 74 CYS H H 1 7.798 0.020 . 1 . . . A 74 CYS H . 34036 1 825 . 1 1 74 74 CYS HA H 1 4.952 0.020 . 1 . . . A 74 CYS HA . 34036 1 826 . 1 1 74 74 CYS HB2 H 1 3.223 0.020 . 2 . . . A 74 CYS HB2 . 34036 1 827 . 1 1 74 74 CYS HB3 H 1 2.654 0.020 . 2 . . . A 74 CYS HB3 . 34036 1 828 . 1 1 74 74 CYS C C 13 174.381 0.400 . 1 . . . A 74 CYS C . 34036 1 829 . 1 1 74 74 CYS CA C 13 51.869 0.400 . 1 . . . A 74 CYS CA . 34036 1 830 . 1 1 74 74 CYS CB C 13 34.891 0.400 . 1 . . . A 74 CYS CB . 34036 1 831 . 1 1 74 74 CYS N N 15 114.745 0.400 . 1 . . . A 74 CYS N . 34036 1 832 . 1 1 75 75 GLY H H 1 7.938 0.020 . 1 . . . A 75 GLY H . 34036 1 833 . 1 1 75 75 GLY HA2 H 1 4.025 0.020 . 2 . . . A 75 GLY HA2 . 34036 1 834 . 1 1 75 75 GLY HA3 H 1 3.898 0.020 . 2 . . . A 75 GLY HA3 . 34036 1 835 . 1 1 75 75 GLY C C 13 173.747 0.400 . 1 . . . A 75 GLY C . 34036 1 836 . 1 1 75 75 GLY CA C 13 45.912 0.400 . 1 . . . A 75 GLY CA . 34036 1 837 . 1 1 75 75 GLY N N 15 109.472 0.400 . 1 . . . A 75 GLY N . 34036 1 838 . 1 1 76 76 VAL H H 1 8.097 0.020 . 1 . . . A 76 VAL H . 34036 1 839 . 1 1 76 76 VAL HA H 1 4.379 0.020 . 1 . . . A 76 VAL HA . 34036 1 840 . 1 1 76 76 VAL HB H 1 1.907 0.020 . 1 . . . A 76 VAL HB . 34036 1 841 . 1 1 76 76 VAL HG11 H 1 0.760 0.020 . 2 . . . A 76 VAL HG11 . 34036 1 842 . 1 1 76 76 VAL HG12 H 1 0.760 0.020 . 2 . . . A 76 VAL HG12 . 34036 1 843 . 1 1 76 76 VAL HG13 H 1 0.760 0.020 . 2 . . . A 76 VAL HG13 . 34036 1 844 . 1 1 76 76 VAL HG21 H 1 0.708 0.020 . 2 . . . A 76 VAL HG21 . 34036 1 845 . 1 1 76 76 VAL HG22 H 1 0.708 0.020 . 2 . . . A 76 VAL HG22 . 34036 1 846 . 1 1 76 76 VAL HG23 H 1 0.708 0.020 . 2 . . . A 76 VAL HG23 . 34036 1 847 . 1 1 76 76 VAL C C 13 173.184 0.400 . 1 . . . A 76 VAL C . 34036 1 848 . 1 1 76 76 VAL CA C 13 59.213 0.400 . 1 . . . A 76 VAL CA . 34036 1 849 . 1 1 76 76 VAL CB C 13 32.937 0.400 . 1 . . . A 76 VAL CB . 34036 1 850 . 1 1 76 76 VAL CG1 C 13 21.077 0.400 . 2 . . . A 76 VAL CG1 . 34036 1 851 . 1 1 76 76 VAL CG2 C 13 19.008 0.400 . 2 . . . A 76 VAL CG2 . 34036 1 852 . 1 1 76 76 VAL N N 15 116.262 0.400 . 1 . . . A 76 VAL N . 34036 1 853 . 1 1 77 77 ASN H H 1 8.501 0.020 . 1 . . . A 77 ASN H . 34036 1 854 . 1 1 77 77 ASN HA H 1 4.770 0.020 . 1 . . . A 77 ASN HA . 34036 1 855 . 1 1 77 77 ASN HB2 H 1 2.685 0.020 . 2 . . . A 77 ASN HB2 . 34036 1 856 . 1 1 77 77 ASN HB3 H 1 2.580 0.020 . 2 . . . A 77 ASN HB3 . 34036 1 857 . 1 1 77 77 ASN HD21 H 1 7.501 0.020 . 2 . . . A 77 ASN HD21 . 34036 1 858 . 1 1 77 77 ASN HD22 H 1 6.784 0.020 . 2 . . . A 77 ASN HD22 . 34036 1 859 . 1 1 77 77 ASN C C 13 173.495 0.400 . 1 . . . A 77 ASN C . 34036 1 860 . 1 1 77 77 ASN CA C 13 51.762 0.400 . 1 . . . A 77 ASN CA . 34036 1 861 . 1 1 77 77 ASN CB C 13 38.916 0.400 . 1 . . . A 77 ASN CB . 34036 1 862 . 1 1 77 77 ASN N N 15 122.516 0.400 . 1 . . . A 77 ASN N . 34036 1 863 . 1 1 77 77 ASN ND2 N 15 112.406 0.400 . 1 . . . A 77 ASN ND2 . 34036 1 864 . 1 1 78 78 ILE H H 1 8.371 0.020 . 1 . . . A 78 ILE H . 34036 1 865 . 1 1 78 78 ILE HA H 1 4.646 0.020 . 1 . . . A 78 ILE HA . 34036 1 866 . 1 1 78 78 ILE HB H 1 1.843 0.020 . 1 . . . A 78 ILE HB . 34036 1 867 . 1 1 78 78 ILE HG12 H 1 1.156 0.020 . 2 . . . A 78 ILE HG12 . 34036 1 868 . 1 1 78 78 ILE HG13 H 1 1.548 0.020 . 2 . . . A 78 ILE HG13 . 34036 1 869 . 1 1 78 78 ILE HG21 H 1 0.968 0.020 . 1 . . . A 78 ILE HG21 . 34036 1 870 . 1 1 78 78 ILE HG22 H 1 0.968 0.020 . 1 . . . A 78 ILE HG22 . 34036 1 871 . 1 1 78 78 ILE HG23 H 1 0.968 0.020 . 1 . . . A 78 ILE HG23 . 34036 1 872 . 1 1 78 78 ILE HD11 H 1 0.881 0.020 . 1 . . . A 78 ILE HD11 . 34036 1 873 . 1 1 78 78 ILE HD12 H 1 0.881 0.020 . 1 . . . A 78 ILE HD12 . 34036 1 874 . 1 1 78 78 ILE HD13 H 1 0.881 0.020 . 1 . . . A 78 ILE HD13 . 34036 1 875 . 1 1 78 78 ILE CA C 13 56.511 0.400 . 1 . . . A 78 ILE CA . 34036 1 876 . 1 1 78 78 ILE CB C 13 39.304 0.400 . 1 . . . A 78 ILE CB . 34036 1 877 . 1 1 78 78 ILE CG1 C 13 25.731 0.400 . 1 . . . A 78 ILE CG1 . 34036 1 878 . 1 1 78 78 ILE CG2 C 13 17.424 0.400 . 1 . . . A 78 ILE CG2 . 34036 1 879 . 1 1 78 78 ILE CD1 C 13 12.992 0.400 . 1 . . . A 78 ILE CD1 . 34036 1 880 . 1 1 78 78 ILE N N 15 121.512 0.400 . 1 . . . A 78 ILE N . 34036 1 881 . 1 1 79 79 PRO HA H 1 4.480 0.020 . 1 . . . A 79 PRO HA . 34036 1 882 . 1 1 79 79 PRO HB2 H 1 1.830 0.020 . 2 . . . A 79 PRO HB2 . 34036 1 883 . 1 1 79 79 PRO HB3 H 1 1.789 0.020 . 2 . . . A 79 PRO HB3 . 34036 1 884 . 1 1 79 79 PRO HG2 H 1 1.835 0.020 . 2 . . . A 79 PRO HG2 . 34036 1 885 . 1 1 79 79 PRO HG3 H 1 1.196 0.020 . 2 . . . A 79 PRO HG3 . 34036 1 886 . 1 1 79 79 PRO HD2 H 1 3.538 0.020 . 2 . . . A 79 PRO HD2 . 34036 1 887 . 1 1 79 79 PRO HD3 H 1 3.261 0.020 . 2 . . . A 79 PRO HD3 . 34036 1 888 . 1 1 79 79 PRO C C 13 174.297 0.400 . 1 . . . A 79 PRO C . 34036 1 889 . 1 1 79 79 PRO CA C 13 62.722 0.400 . 1 . . . A 79 PRO CA . 34036 1 890 . 1 1 79 79 PRO CB C 13 29.521 0.400 . 1 . . . A 79 PRO CB . 34036 1 891 . 1 1 79 79 PRO CG C 13 25.702 0.400 . 1 . . . A 79 PRO CG . 34036 1 892 . 1 1 79 79 PRO CD C 13 50.041 0.400 . 1 . . . A 79 PRO CD . 34036 1 893 . 1 1 80 80 TYR H H 1 6.644 0.020 . 1 . . . A 80 TYR H . 34036 1 894 . 1 1 80 80 TYR HA H 1 4.618 0.020 . 1 . . . A 80 TYR HA . 34036 1 895 . 1 1 80 80 TYR HB2 H 1 3.063 0.020 . 2 . . . A 80 TYR HB2 . 34036 1 896 . 1 1 80 80 TYR HB3 H 1 2.284 0.020 . 2 . . . A 80 TYR HB3 . 34036 1 897 . 1 1 80 80 TYR HD1 H 1 6.943 0.020 . 1 . . . A 80 TYR HD1 . 34036 1 898 . 1 1 80 80 TYR HD2 H 1 6.943 0.020 . 1 . . . A 80 TYR HD2 . 34036 1 899 . 1 1 80 80 TYR HE1 H 1 6.891 0.020 . 1 . . . A 80 TYR HE1 . 34036 1 900 . 1 1 80 80 TYR HE2 H 1 6.891 0.020 . 1 . . . A 80 TYR HE2 . 34036 1 901 . 1 1 80 80 TYR C C 13 173.663 0.400 . 1 . . . A 80 TYR C . 34036 1 902 . 1 1 80 80 TYR CA C 13 55.417 0.400 . 1 . . . A 80 TYR CA . 34036 1 903 . 1 1 80 80 TYR CB C 13 40.612 0.400 . 1 . . . A 80 TYR CB . 34036 1 904 . 1 1 80 80 TYR CD1 C 13 132.338 0.400 . 3 . . . A 80 TYR CD1 . 34036 1 905 . 1 1 80 80 TYR CE1 C 13 118.199 0.400 . 3 . . . A 80 TYR CE1 . 34036 1 906 . 1 1 80 80 TYR N N 15 116.989 0.400 . 1 . . . A 80 TYR N . 34036 1 907 . 1 1 81 81 LYS H H 1 8.606 0.020 . 1 . . . A 81 LYS H . 34036 1 908 . 1 1 81 81 LYS HA H 1 4.231 0.020 . 1 . . . A 81 LYS HA . 34036 1 909 . 1 1 81 81 LYS HB2 H 1 1.652 0.020 . 2 . . . A 81 LYS HB2 . 34036 1 910 . 1 1 81 81 LYS HB3 H 1 1.718 0.020 . 2 . . . A 81 LYS HB3 . 34036 1 911 . 1 1 81 81 LYS HG2 H 1 1.299 0.020 . 2 . . . A 81 LYS HG2 . 34036 1 912 . 1 1 81 81 LYS HG3 H 1 1.461 0.020 . 2 . . . A 81 LYS HG3 . 34036 1 913 . 1 1 81 81 LYS HD2 H 1 1.653 0.020 . 2 . . . A 81 LYS HD2 . 34036 1 914 . 1 1 81 81 LYS HD3 H 1 1.653 0.020 . 2 . . . A 81 LYS HD3 . 34036 1 915 . 1 1 81 81 LYS HE2 H 1 2.972 0.020 . 2 . . . A 81 LYS HE2 . 34036 1 916 . 1 1 81 81 LYS HE3 H 1 2.972 0.020 . 2 . . . A 81 LYS HE3 . 34036 1 917 . 1 1 81 81 LYS C C 13 176.272 0.400 . 1 . . . A 81 LYS C . 34036 1 918 . 1 1 81 81 LYS CA C 13 55.309 0.400 . 1 . . . A 81 LYS CA . 34036 1 919 . 1 1 81 81 LYS CB C 13 31.811 0.400 . 1 . . . A 81 LYS CB . 34036 1 920 . 1 1 81 81 LYS CG C 13 24.314 0.400 . 1 . . . A 81 LYS CG . 34036 1 921 . 1 1 81 81 LYS CD C 13 28.252 0.400 . 1 . . . A 81 LYS CD . 34036 1 922 . 1 1 81 81 LYS CE C 13 41.498 0.400 . 1 . . . A 81 LYS CE . 34036 1 923 . 1 1 81 81 LYS N N 15 121.539 0.400 . 1 . . . A 81 LYS N . 34036 1 924 . 1 1 82 82 ILE H H 1 8.940 0.020 . 1 . . . A 82 ILE H . 34036 1 925 . 1 1 82 82 ILE HA H 1 4.025 0.020 . 1 . . . A 82 ILE HA . 34036 1 926 . 1 1 82 82 ILE HB H 1 2.135 0.020 . 1 . . . A 82 ILE HB . 34036 1 927 . 1 1 82 82 ILE HG12 H 1 1.547 0.020 . 2 . . . A 82 ILE HG12 . 34036 1 928 . 1 1 82 82 ILE HG13 H 1 1.547 0.020 . 2 . . . A 82 ILE HG13 . 34036 1 929 . 1 1 82 82 ILE HG21 H 1 0.805 0.020 . 1 . . . A 82 ILE HG21 . 34036 1 930 . 1 1 82 82 ILE HG22 H 1 0.805 0.020 . 1 . . . A 82 ILE HG22 . 34036 1 931 . 1 1 82 82 ILE HG23 H 1 0.805 0.020 . 1 . . . A 82 ILE HG23 . 34036 1 932 . 1 1 82 82 ILE HD11 H 1 0.815 0.020 . 1 . . . A 82 ILE HD11 . 34036 1 933 . 1 1 82 82 ILE HD12 H 1 0.815 0.020 . 1 . . . A 82 ILE HD12 . 34036 1 934 . 1 1 82 82 ILE HD13 H 1 0.815 0.020 . 1 . . . A 82 ILE HD13 . 34036 1 935 . 1 1 82 82 ILE C C 13 172.742 0.400 . 1 . . . A 82 ILE C . 34036 1 936 . 1 1 82 82 ILE CA C 13 58.676 0.400 . 1 . . . A 82 ILE CA . 34036 1 937 . 1 1 82 82 ILE CB C 13 34.050 0.400 . 1 . . . A 82 ILE CB . 34036 1 938 . 1 1 82 82 ILE CG1 C 13 26.026 0.400 . 1 . . . A 82 ILE CG1 . 34036 1 939 . 1 1 82 82 ILE CG2 C 13 17.221 0.400 . 1 . . . A 82 ILE CG2 . 34036 1 940 . 1 1 82 82 ILE CD1 C 13 10.527 0.400 . 1 . . . A 82 ILE CD1 . 34036 1 941 . 1 1 82 82 ILE N N 15 127.174 0.400 . 1 . . . A 82 ILE N . 34036 1 942 . 1 1 83 83 SER H H 1 7.497 0.020 . 1 . . . A 83 SER H . 34036 1 943 . 1 1 83 83 SER HA H 1 4.758 0.020 . 1 . . . A 83 SER HA . 34036 1 944 . 1 1 83 83 SER HB2 H 1 3.930 0.020 . 2 . . . A 83 SER HB2 . 34036 1 945 . 1 1 83 83 SER HB3 H 1 3.395 0.020 . 2 . . . A 83 SER HB3 . 34036 1 946 . 1 1 83 83 SER C C 13 174.046 0.400 . 1 . . . A 83 SER C . 34036 1 947 . 1 1 83 83 SER CA C 13 55.316 0.400 . 1 . . . A 83 SER CA . 34036 1 948 . 1 1 83 83 SER CB C 13 63.699 0.400 . 1 . . . A 83 SER CB . 34036 1 949 . 1 1 83 83 SER N N 15 118.784 0.400 . 1 . . . A 83 SER N . 34036 1 950 . 1 1 84 84 THR H H 1 8.631 0.020 . 1 . . . A 84 THR H . 34036 1 951 . 1 1 84 84 THR HA H 1 3.978 0.020 . 1 . . . A 84 THR HA . 34036 1 952 . 1 1 84 84 THR HB H 1 4.382 0.020 . 1 . . . A 84 THR HB . 34036 1 953 . 1 1 84 84 THR HG1 H 1 4.760 0.020 . 1 . . . A 84 THR HG1 . 34036 1 954 . 1 1 84 84 THR HG21 H 1 1.297 0.020 . 1 . . . A 84 THR HG21 . 34036 1 955 . 1 1 84 84 THR HG22 H 1 1.297 0.020 . 1 . . . A 84 THR HG22 . 34036 1 956 . 1 1 84 84 THR HG23 H 1 1.297 0.020 . 1 . . . A 84 THR HG23 . 34036 1 957 . 1 1 84 84 THR C C 13 174.692 0.400 . 1 . . . A 84 THR C . 34036 1 958 . 1 1 84 84 THR CA C 13 64.220 0.400 . 1 . . . A 84 THR CA . 34036 1 959 . 1 1 84 84 THR CB C 13 67.686 0.400 . 1 . . . A 84 THR CB . 34036 1 960 . 1 1 84 84 THR CG2 C 13 21.908 0.400 . 1 . . . A 84 THR CG2 . 34036 1 961 . 1 1 84 84 THR N N 15 116.928 0.400 . 1 . . . A 84 THR N . 34036 1 962 . 1 1 85 85 THR H H 1 7.981 0.020 . 1 . . . A 85 THR H . 34036 1 963 . 1 1 85 85 THR HA H 1 4.248 0.020 . 1 . . . A 85 THR HA . 34036 1 964 . 1 1 85 85 THR HB H 1 4.411 0.020 . 1 . . . A 85 THR HB . 34036 1 965 . 1 1 85 85 THR HG1 H 1 5.012 0.020 . 1 . . . A 85 THR HG1 . 34036 1 966 . 1 1 85 85 THR HG21 H 1 1.170 0.020 . 1 . . . A 85 THR HG21 . 34036 1 967 . 1 1 85 85 THR HG22 H 1 1.170 0.020 . 1 . . . A 85 THR HG22 . 34036 1 968 . 1 1 85 85 THR HG23 H 1 1.170 0.020 . 1 . . . A 85 THR HG23 . 34036 1 969 . 1 1 85 85 THR C C 13 174.704 0.400 . 1 . . . A 85 THR C . 34036 1 970 . 1 1 85 85 THR CA C 13 61.444 0.400 . 1 . . . A 85 THR CA . 34036 1 971 . 1 1 85 85 THR CB C 13 68.307 0.400 . 1 . . . A 85 THR CB . 34036 1 972 . 1 1 85 85 THR CG2 C 13 20.972 0.400 . 1 . . . A 85 THR CG2 . 34036 1 973 . 1 1 85 85 THR N N 15 109.653 0.400 . 1 . . . A 85 THR N . 34036 1 974 . 1 1 86 86 THR H H 1 7.418 0.020 . 1 . . . A 86 THR H . 34036 1 975 . 1 1 86 86 THR HA H 1 3.914 0.020 . 1 . . . A 86 THR HA . 34036 1 976 . 1 1 86 86 THR HB H 1 4.143 0.020 . 1 . . . A 86 THR HB . 34036 1 977 . 1 1 86 86 THR HG21 H 1 1.050 0.020 . 1 . . . A 86 THR HG21 . 34036 1 978 . 1 1 86 86 THR HG22 H 1 1.050 0.020 . 1 . . . A 86 THR HG22 . 34036 1 979 . 1 1 86 86 THR HG23 H 1 1.050 0.020 . 1 . . . A 86 THR HG23 . 34036 1 980 . 1 1 86 86 THR C C 13 172.000 0.400 . 1 . . . A 86 THR C . 34036 1 981 . 1 1 86 86 THR CA C 13 63.570 0.400 . 1 . . . A 86 THR CA . 34036 1 982 . 1 1 86 86 THR CB C 13 68.742 0.400 . 1 . . . A 86 THR CB . 34036 1 983 . 1 1 86 86 THR CG2 C 13 21.336 0.400 . 1 . . . A 86 THR CG2 . 34036 1 984 . 1 1 86 86 THR N N 15 121.590 0.400 . 1 . . . A 86 THR N . 34036 1 985 . 1 1 87 87 ASN H H 1 8.938 0.020 . 1 . . . A 87 ASN H . 34036 1 986 . 1 1 87 87 ASN HA H 1 4.654 0.020 . 1 . . . A 87 ASN HA . 34036 1 987 . 1 1 87 87 ASN HB2 H 1 3.107 0.020 . 2 . . . A 87 ASN HB2 . 34036 1 988 . 1 1 87 87 ASN HB3 H 1 2.799 0.020 . 2 . . . A 87 ASN HB3 . 34036 1 989 . 1 1 87 87 ASN HD21 H 1 7.636 0.020 . 2 . . . A 87 ASN HD21 . 34036 1 990 . 1 1 87 87 ASN HD22 H 1 7.096 0.020 . 2 . . . A 87 ASN HD22 . 34036 1 991 . 1 1 87 87 ASN C C 13 175.972 0.400 . 1 . . . A 87 ASN C . 34036 1 992 . 1 1 87 87 ASN CA C 13 51.382 0.400 . 1 . . . A 87 ASN CA . 34036 1 993 . 1 1 87 87 ASN CB C 13 37.789 0.400 . 1 . . . A 87 ASN CB . 34036 1 994 . 1 1 87 87 ASN N N 15 127.449 0.400 . 1 . . . A 87 ASN N . 34036 1 995 . 1 1 87 87 ASN ND2 N 15 112.091 0.400 . 1 . . . A 87 ASN ND2 . 34036 1 996 . 1 1 88 88 CYS H H 1 9.042 0.020 . 1 . . . A 88 CYS H . 34036 1 997 . 1 1 88 88 CYS HA H 1 4.453 0.020 . 1 . . . A 88 CYS HA . 34036 1 998 . 1 1 88 88 CYS HB2 H 1 3.190 0.020 . 2 . . . A 88 CYS HB2 . 34036 1 999 . 1 1 88 88 CYS HB3 H 1 2.850 0.020 . 2 . . . A 88 CYS HB3 . 34036 1 1000 . 1 1 88 88 CYS C C 13 174.764 0.400 . 1 . . . A 88 CYS C . 34036 1 1001 . 1 1 88 88 CYS CA C 13 54.857 0.400 . 1 . . . A 88 CYS CA . 34036 1 1002 . 1 1 88 88 CYS CB C 13 36.004 0.400 . 1 . . . A 88 CYS CB . 34036 1 1003 . 1 1 88 88 CYS N N 15 125.416 0.400 . 1 . . . A 88 CYS N . 34036 1 1004 . 1 1 89 89 ASN H H 1 8.472 0.020 . 1 . . . A 89 ASN H . 34036 1 1005 . 1 1 89 89 ASN HA H 1 4.542 0.020 . 1 . . . A 89 ASN HA . 34036 1 1006 . 1 1 89 89 ASN HB2 H 1 2.827 0.020 . 2 . . . A 89 ASN HB2 . 34036 1 1007 . 1 1 89 89 ASN HB3 H 1 2.827 0.020 . 2 . . . A 89 ASN HB3 . 34036 1 1008 . 1 1 89 89 ASN HD21 H 1 7.586 0.020 . 2 . . . A 89 ASN HD21 . 34036 1 1009 . 1 1 89 89 ASN HD22 H 1 6.961 0.020 . 2 . . . A 89 ASN HD22 . 34036 1 1010 . 1 1 89 89 ASN C C 13 175.314 0.400 . 1 . . . A 89 ASN C . 34036 1 1011 . 1 1 89 89 ASN CA C 13 53.932 0.400 . 1 . . . A 89 ASN CA . 34036 1 1012 . 1 1 89 89 ASN CB C 13 37.541 0.400 . 1 . . . A 89 ASN CB . 34036 1 1013 . 1 1 89 89 ASN N N 15 114.833 0.400 . 1 . . . A 89 ASN N . 34036 1 1014 . 1 1 89 89 ASN ND2 N 15 112.914 0.400 . 1 . . . A 89 ASN ND2 . 34036 1 1015 . 1 1 90 90 THR H H 1 7.644 0.020 . 1 . . . A 90 THR H . 34036 1 1016 . 1 1 90 90 THR HA H 1 4.391 0.020 . 1 . . . A 90 THR HA . 34036 1 1017 . 1 1 90 90 THR HB H 1 4.443 0.020 . 1 . . . A 90 THR HB . 34036 1 1018 . 1 1 90 90 THR HG21 H 1 1.164 0.020 . 1 . . . A 90 THR HG21 . 34036 1 1019 . 1 1 90 90 THR HG22 H 1 1.164 0.020 . 1 . . . A 90 THR HG22 . 34036 1 1020 . 1 1 90 90 THR HG23 H 1 1.164 0.020 . 1 . . . A 90 THR HG23 . 34036 1 1021 . 1 1 90 90 THR C C 13 173.699 0.400 . 1 . . . A 90 THR C . 34036 1 1022 . 1 1 90 90 THR CA C 13 60.755 0.400 . 1 . . . A 90 THR CA . 34036 1 1023 . 1 1 90 90 THR CB C 13 68.978 0.400 . 1 . . . A 90 THR CB . 34036 1 1024 . 1 1 90 90 THR CG2 C 13 20.848 0.400 . 1 . . . A 90 THR CG2 . 34036 1 1025 . 1 1 90 90 THR N N 15 108.519 0.400 . 1 . . . A 90 THR N . 34036 1 1026 . 1 1 91 91 VAL H H 1 7.091 0.020 . 1 . . . A 91 VAL H . 34036 1 1027 . 1 1 91 91 VAL HA H 1 3.624 0.020 . 1 . . . A 91 VAL HA . 34036 1 1028 . 1 1 91 91 VAL HB H 1 1.837 0.020 . 1 . . . A 91 VAL HB . 34036 1 1029 . 1 1 91 91 VAL HG11 H 1 0.570 0.020 . 2 . . . A 91 VAL HG11 . 34036 1 1030 . 1 1 91 91 VAL HG12 H 1 0.570 0.020 . 2 . . . A 91 VAL HG12 . 34036 1 1031 . 1 1 91 91 VAL HG13 H 1 0.570 0.020 . 2 . . . A 91 VAL HG13 . 34036 1 1032 . 1 1 91 91 VAL HG21 H 1 0.406 0.020 . 2 . . . A 91 VAL HG21 . 34036 1 1033 . 1 1 91 91 VAL HG22 H 1 0.406 0.020 . 2 . . . A 91 VAL HG22 . 34036 1 1034 . 1 1 91 91 VAL HG23 H 1 0.406 0.020 . 2 . . . A 91 VAL HG23 . 34036 1 1035 . 1 1 91 91 VAL C C 13 173.699 0.400 . 1 . . . A 91 VAL C . 34036 1 1036 . 1 1 91 91 VAL CA C 13 62.118 0.400 . 1 . . . A 91 VAL CA . 34036 1 1037 . 1 1 91 91 VAL CB C 13 31.167 0.400 . 1 . . . A 91 VAL CB . 34036 1 1038 . 1 1 91 91 VAL CG1 C 13 20.579 0.400 . 2 . . . A 91 VAL CG1 . 34036 1 1039 . 1 1 91 91 VAL CG2 C 13 20.531 0.400 . 2 . . . A 91 VAL CG2 . 34036 1 1040 . 1 1 91 91 VAL N N 15 122.749 0.400 . 1 . . . A 91 VAL N . 34036 1 1041 . 1 1 92 92 LYS H H 1 7.877 0.020 . 1 . . . A 92 LYS H . 34036 1 1042 . 1 1 92 92 LYS HA H 1 4.614 0.020 . 1 . . . A 92 LYS HA . 34036 1 1043 . 1 1 92 92 LYS HB2 H 1 1.834 0.020 . 2 . . . A 92 LYS HB2 . 34036 1 1044 . 1 1 92 92 LYS HB3 H 1 1.715 0.020 . 2 . . . A 92 LYS HB3 . 34036 1 1045 . 1 1 92 92 LYS HG2 H 1 1.368 0.020 . 2 . . . A 92 LYS HG2 . 34036 1 1046 . 1 1 92 92 LYS HG3 H 1 1.368 0.020 . 2 . . . A 92 LYS HG3 . 34036 1 1047 . 1 1 92 92 LYS HD2 H 1 1.662 0.020 . 2 . . . A 92 LYS HD2 . 34036 1 1048 . 1 1 92 92 LYS HD3 H 1 1.662 0.020 . 2 . . . A 92 LYS HD3 . 34036 1 1049 . 1 1 92 92 LYS HE2 H 1 2.982 0.020 . 2 . . . A 92 LYS HE2 . 34036 1 1050 . 1 1 92 92 LYS HE3 H 1 2.982 0.020 . 2 . . . A 92 LYS HE3 . 34036 1 1051 . 1 1 92 92 LYS HZ1 H 1 7.892 0.020 . 1 . . . A 92 LYS HZ1 . 34036 1 1052 . 1 1 92 92 LYS HZ2 H 1 7.892 0.020 . 1 . . . A 92 LYS HZ2 . 34036 1 1053 . 1 1 92 92 LYS HZ3 H 1 7.892 0.020 . 1 . . . A 92 LYS HZ3 . 34036 1 1054 . 1 1 92 92 LYS C C 13 174.525 0.400 . 1 . . . A 92 LYS C . 34036 1 1055 . 1 1 92 92 LYS CA C 13 54.395 0.400 . 1 . . . A 92 LYS CA . 34036 1 1056 . 1 1 92 92 LYS CB C 13 33.902 0.400 . 1 . . . A 92 LYS CB . 34036 1 1057 . 1 1 92 92 LYS CG C 13 23.517 0.400 . 1 . . . A 92 LYS CG . 34036 1 1058 . 1 1 92 92 LYS CD C 13 28.512 0.400 . 1 . . . A 92 LYS CD . 34036 1 1059 . 1 1 92 92 LYS CE C 13 41.519 0.400 . 1 . . . A 92 LYS CE . 34036 1 1060 . 1 1 92 92 LYS N N 15 123.507 0.400 . 1 . . . A 92 LYS N . 34036 1 1061 . 1 1 93 93 PHE H H 1 8.149 0.020 . 1 . . . A 93 PHE H . 34036 1 1062 . 1 1 93 93 PHE HA H 1 4.335 0.020 . 1 . . . A 93 PHE HA . 34036 1 1063 . 1 1 93 93 PHE HB2 H 1 3.069 0.020 . 2 . . . A 93 PHE HB2 . 34036 1 1064 . 1 1 93 93 PHE HB3 H 1 2.661 0.020 . 2 . . . A 93 PHE HB3 . 34036 1 1065 . 1 1 93 93 PHE HD1 H 1 7.107 0.020 . 1 . . . A 93 PHE HD1 . 34036 1 1066 . 1 1 93 93 PHE HD2 H 1 7.107 0.020 . 1 . . . A 93 PHE HD2 . 34036 1 1067 . 1 1 93 93 PHE HE1 H 1 7.250 0.020 . 1 . . . A 93 PHE HE1 . 34036 1 1068 . 1 1 93 93 PHE HE2 H 1 7.250 0.020 . 1 . . . A 93 PHE HE2 . 34036 1 1069 . 1 1 93 93 PHE HZ H 1 7.172 0.020 . 1 . . . A 93 PHE HZ . 34036 1 1070 . 1 1 93 93 PHE CA C 13 59.588 0.400 . 1 . . . A 93 PHE CA . 34036 1 1071 . 1 1 93 93 PHE CB C 13 40.070 0.400 . 1 . . . A 93 PHE CB . 34036 1 1072 . 1 1 93 93 PHE CD1 C 13 131.271 0.400 . 3 . . . A 93 PHE CD1 . 34036 1 1073 . 1 1 93 93 PHE CE1 C 13 130.795 0.400 . 3 . . . A 93 PHE CE1 . 34036 1 1074 . 1 1 93 93 PHE CZ C 13 128.650 0.400 . 1 . . . A 93 PHE CZ . 34036 1 1075 . 1 1 93 93 PHE N N 15 128.187 0.400 . 1 . . . A 93 PHE N . 34036 1 stop_ save_