data_19110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19110 _Entry.Title ; NMR assignments of PI3-SH3 aided by protonless NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-26 _Entry.Accession_date 2013-03-26 _Entry.Last_release_date 2013-08-15 _Entry.Original_release_date 2013-08-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 'Shang-Te Danny' Hsu . . . 19110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 459 19110 '13C chemical shifts' 328 19110 '15N chemical shifts' 92 19110 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 . . 2013-08-15 2013-03-26 original author . 19110 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19110 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23832674 _Citation.Full_citation . _Citation.Title 'NMR assignments of PI3-SH3 domain aided by protonless NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Shang-Te Danny' Hsu . . . 19110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19110 _Assembly.ID 1 _Assembly.Name PI3-SH3 _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 PI3-SH3 1 $PI3-SH3 A . yes native no no . . . 19110 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PHT . . . . . . 19110 1 yes PDB 1PKS . . . . . . 19110 1 yes PDB 1PKT . . . . . . 19110 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PHOSPHATIDYLINOSITOL 3-KINASE' 19110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PI3-SH3 _Entity.Sf_category entity _Entity.Sf_framecode PI3-SH3 _Entity.Entry_ID 19110 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PI3-SH3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMSAEGYQYRALYDYKKER EEDIDLHLGDILTVNKGSLV ALGFSDGQEAKPEEIGWLNG YNETTGERGDFPGTYVEYIG RKKISP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16448 . PI3-SH3 . . . . . 100.00 86 100.00 100.00 3.17e-54 . . . . 19110 1 2 no BMRB 17121 . PISH3 . . . . . 100.00 90 98.84 100.00 7.81e-54 . . . . 19110 1 3 no PDB 1PHT . "Phosphatidylinositol 3-Kinase P85-Alpha Subunit Sh3 Domain, Residues 1-85" . . . . . 97.67 85 98.81 100.00 2.28e-52 . . . . 19110 1 4 no PDB 1PKS . "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" . . . . . 91.86 79 98.73 100.00 1.71e-48 . . . . 19110 1 5 no PDB 1PKT . "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" . . . . . 91.86 79 98.73 100.00 1.71e-48 . . . . 19110 1 6 no PDB 1PNJ . "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" . . . . . 100.00 86 100.00 100.00 3.17e-54 . . . . 19110 1 7 no PDB 2PNI . "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" . . . . . 100.00 86 100.00 100.00 3.17e-54 . . . . 19110 1 8 no PDB 3I5R . "Pi3k Sh3 Domain In Complex With A Peptide Ligand" . . . . . 96.51 83 98.80 100.00 2.26e-51 . . . . 19110 1 9 no PDB 3I5S . "Crystal Structure Of Pi3k Sh3" . . . . . 96.51 83 98.80 100.00 2.26e-51 . . . . 19110 1 10 no EMBL CAH92731 . "hypothetical protein [Pongo abelii]" . . . . . 97.67 724 98.81 100.00 2.71e-49 . . . . 19110 1 11 no GB AAA79511 . "phosphatidylinositol 3-kinase [Bos taurus]" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 19110 1 12 no GB AAH94795 . "Phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 19110 1 13 no GB EAW51312 . "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 19110 1 14 no GB EAW51313 . "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 19110 1 15 no GB EFB13241 . "hypothetical protein PANDA_003961, partial [Ailuropoda melanoleuca]" . . . . . 97.67 733 97.62 100.00 5.27e-49 . . . . 19110 1 16 no REF NP_001126593 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Pongo abelii]" . . . . . 97.67 724 98.81 100.00 2.71e-49 . . . . 19110 1 17 no REF NP_001248126 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Macaca mulatta]" . . . . . 97.67 724 98.81 100.00 3.43e-49 . . . . 19110 1 18 no REF NP_777000 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 19110 1 19 no REF NP_852664 . "phosphatidylinositol 3-kinase regulatory subunit alpha isoform 1 [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 19110 1 20 no REF XP_001491621 . "PREDICTED: phosphatidylinositol 3-kinase regulatory subunit alpha isoform 1 [Equus caballus]" . . . . . 97.67 724 97.62 98.81 1.14e-48 . . . . 19110 1 21 no SP P23727 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 19110 1 22 no SP P27986 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 19110 1 23 no SP Q5R685 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 97.67 724 98.81 100.00 2.71e-49 . . . . 19110 1 24 no TPG DAA17994 . "TPA: phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 19110 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 19110 1 2 2 SER . 19110 1 3 3 MET . 19110 1 4 4 SER . 19110 1 5 5 ALA . 19110 1 6 6 GLU . 19110 1 7 7 GLY . 19110 1 8 8 TYR . 19110 1 9 9 GLN . 19110 1 10 10 TYR . 19110 1 11 11 ARG . 19110 1 12 12 ALA . 19110 1 13 13 LEU . 19110 1 14 14 TYR . 19110 1 15 15 ASP . 19110 1 16 16 TYR . 19110 1 17 17 LYS . 19110 1 18 18 LYS . 19110 1 19 19 GLU . 19110 1 20 20 ARG . 19110 1 21 21 GLU . 19110 1 22 22 GLU . 19110 1 23 23 ASP . 19110 1 24 24 ILE . 19110 1 25 25 ASP . 19110 1 26 26 LEU . 19110 1 27 27 HIS . 19110 1 28 28 LEU . 19110 1 29 29 GLY . 19110 1 30 30 ASP . 19110 1 31 31 ILE . 19110 1 32 32 LEU . 19110 1 33 33 THR . 19110 1 34 34 VAL . 19110 1 35 35 ASN . 19110 1 36 36 LYS . 19110 1 37 37 GLY . 19110 1 38 38 SER . 19110 1 39 39 LEU . 19110 1 40 40 VAL . 19110 1 41 41 ALA . 19110 1 42 42 LEU . 19110 1 43 43 GLY . 19110 1 44 44 PHE . 19110 1 45 45 SER . 19110 1 46 46 ASP . 19110 1 47 47 GLY . 19110 1 48 48 GLN . 19110 1 49 49 GLU . 19110 1 50 50 ALA . 19110 1 51 51 LYS . 19110 1 52 52 PRO . 19110 1 53 53 GLU . 19110 1 54 54 GLU . 19110 1 55 55 ILE . 19110 1 56 56 GLY . 19110 1 57 57 TRP . 19110 1 58 58 LEU . 19110 1 59 59 ASN . 19110 1 60 60 GLY . 19110 1 61 61 TYR . 19110 1 62 62 ASN . 19110 1 63 63 GLU . 19110 1 64 64 THR . 19110 1 65 65 THR . 19110 1 66 66 GLY . 19110 1 67 67 GLU . 19110 1 68 68 ARG . 19110 1 69 69 GLY . 19110 1 70 70 ASP . 19110 1 71 71 PHE . 19110 1 72 72 PRO . 19110 1 73 73 GLY . 19110 1 74 74 THR . 19110 1 75 75 TYR . 19110 1 76 76 VAL . 19110 1 77 77 GLU . 19110 1 78 78 TYR . 19110 1 79 79 ILE . 19110 1 80 80 GLY . 19110 1 81 81 ARG . 19110 1 82 82 LYS . 19110 1 83 83 LYS . 19110 1 84 84 ILE . 19110 1 85 85 SER . 19110 1 86 86 PRO . 19110 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 . GLY 1 1 19110 1 . SER 2 2 19110 1 . MET 3 3 19110 1 . SER 4 4 19110 1 . ALA 5 5 19110 1 . GLU 6 6 19110 1 . GLY 7 7 19110 1 . TYR 8 8 19110 1 . GLN 9 9 19110 1 . TYR 10 10 19110 1 . ARG 11 11 19110 1 . ALA 12 12 19110 1 . LEU 13 13 19110 1 . TYR 14 14 19110 1 . ASP 15 15 19110 1 . TYR 16 16 19110 1 . LYS 17 17 19110 1 . LYS 18 18 19110 1 . GLU 19 19 19110 1 . ARG 20 20 19110 1 . GLU 21 21 19110 1 . GLU 22 22 19110 1 . ASP 23 23 19110 1 . ILE 24 24 19110 1 . ASP 25 25 19110 1 . LEU 26 26 19110 1 . HIS 27 27 19110 1 . LEU 28 28 19110 1 . GLY 29 29 19110 1 . ASP 30 30 19110 1 . ILE 31 31 19110 1 . LEU 32 32 19110 1 . THR 33 33 19110 1 . VAL 34 34 19110 1 . ASN 35 35 19110 1 . LYS 36 36 19110 1 . GLY 37 37 19110 1 . SER 38 38 19110 1 . LEU 39 39 19110 1 . VAL 40 40 19110 1 . ALA 41 41 19110 1 . LEU 42 42 19110 1 . GLY 43 43 19110 1 . PHE 44 44 19110 1 . SER 45 45 19110 1 . ASP 46 46 19110 1 . GLY 47 47 19110 1 . GLN 48 48 19110 1 . GLU 49 49 19110 1 . ALA 50 50 19110 1 . LYS 51 51 19110 1 . PRO 52 52 19110 1 . GLU 53 53 19110 1 . GLU 54 54 19110 1 . ILE 55 55 19110 1 . GLY 56 56 19110 1 . TRP 57 57 19110 1 . LEU 58 58 19110 1 . ASN 59 59 19110 1 . GLY 60 60 19110 1 . TYR 61 61 19110 1 . ASN 62 62 19110 1 . GLU 63 63 19110 1 . THR 64 64 19110 1 . THR 65 65 19110 1 . GLY 66 66 19110 1 . GLU 67 67 19110 1 . ARG 68 68 19110 1 . GLY 69 69 19110 1 . ASP 70 70 19110 1 . PHE 71 71 19110 1 . PRO 72 72 19110 1 . GLY 73 73 19110 1 . THR 74 74 19110 1 . TYR 75 75 19110 1 . VAL 76 76 19110 1 . GLU 77 77 19110 1 . TYR 78 78 19110 1 . ILE 79 79 19110 1 . GLY 80 80 19110 1 . ARG 81 81 19110 1 . LYS 82 82 19110 1 . LYS 83 83 19110 1 . ILE 84 84 19110 1 . SER 85 85 19110 1 . PRO 86 86 19110 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19110 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PI3-SH3 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19110 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 19110 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PI3-SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET14b . . . . . . 19110 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19110 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 PI3-SH3 '[U-98% 13C; U-98% 15N]' . . 1 $PI3-SH3 . . 0.5 . . mM . . . . 19110 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19110 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19110 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19110 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 19110 _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' 0.05 . M 19110 1 pH 6 . pH 19110 1 pressure 1 . atm 19110 1 temperature 298 . K 19110 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19110 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19110 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 'TCI cryoprobe' . . 19110 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 19110 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 6 '2D CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 7 '2D COCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 10 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19110 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19110 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.75 internal indirect . . . . . . . . . . 19110 1 H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . . . . . 19110 1 N 15 water protons . . . . ppm 4.75 internal indirect . . . . . . . . . . 19110 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19110 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19110 1 2 '2D 1H-13C HSQC' . . . 19110 1 3 '3D HNCO' . . . 19110 1 4 '3D HNCACB' . . . 19110 1 5 '3D CBCA(CO)NH' . . . 19110 1 6 '2D CON' . . . 19110 1 7 '2D COCA' . . . 19110 1 8 '3D HBHA(CO)NH' . . . 19110 1 9 '3D C(CO)NH' . . . 19110 1 10 '3D H(CCO)NH' . . . 19110 1 11 '3D 1H-15N NOESY' . . . 19110 1 12 '3D 1H-13C NOESY' . . . 19110 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 3.829 0.05 1 1 . . . . 2 S HA . 19110 1 2 . 1 1 2 2 SER HB2 H 1 3.826 0.10 1 1 . . . . 2 S HB2 . 19110 1 3 . 1 1 2 2 SER HB3 H 1 3.826 0.10 1 1 . . . . 2 S HB3 . 19110 1 4 . 1 1 2 2 SER CA C 13 58.17 0.10 1 1 . . . . 2 S CA . 19110 1 5 . 1 1 2 2 SER CB C 13 63.82 0.10 1 1 . . . . 2 S CB . 19110 1 6 . 1 1 3 3 MET H H 1 8.611 0.05 7 1 . . . . 3 M H . 19110 1 7 . 1 1 3 3 MET HA H 1 4.435 0.05 1 1 . . . . 3 M HA . 19110 1 8 . 1 1 3 3 MET HB2 H 1 2.021 0.05 2 2 . . . . 3 M HB2 . 19110 1 9 . 1 1 3 3 MET HG2 H 1 2.555 0.05 1 2 . . . . 3 M HG2 . 19110 1 10 . 1 1 3 3 MET HE1 H 1 2.048 0.05 1 1 . . . . 3 M HE1 . 19110 1 11 . 1 1 3 3 MET HE2 H 1 2.048 0.05 1 1 . . . . 3 M HE2 . 19110 1 12 . 1 1 3 3 MET HE3 H 1 2.048 0.05 1 1 . . . . 3 M HE3 . 19110 1 13 . 1 1 3 3 MET C C 13 176.286 0.10 2 1 . . . . 3 M C . 19110 1 14 . 1 1 3 3 MET CA C 13 55.836 0.10 3 1 . . . . 3 M CA . 19110 1 15 . 1 1 3 3 MET CB C 13 32.719 0.10 1 1 . . . . 3 M CB . 19110 1 16 . 1 1 3 3 MET CE C 13 17.001 0.10 1 1 . . . . 3 M CE . 19110 1 17 . 1 1 3 3 MET N N 15 122.534 0.10 8 1 . . . . 3 M N . 19110 1 18 . 1 1 4 4 SER H H 1 8.286 0.05 8 1 . . . . 4 S H . 19110 1 19 . 1 1 4 4 SER HA H 1 3.977 0.05 4 1 . . . . 4 S HA . 19110 1 20 . 1 1 4 4 SER C C 13 173.939 0.10 2 1 . . . . 4 S C . 19110 1 21 . 1 1 4 4 SER CA C 13 58.626 0.10 3 1 . . . . 4 S CA . 19110 1 22 . 1 1 4 4 SER CB C 13 64.082 0.10 2 1 . . . . 4 S CB . 19110 1 23 . 1 1 4 4 SER N N 15 116.772 0.10 9 1 . . . . 4 S N . 19110 1 24 . 1 1 5 5 ALA H H 1 8.332 0.05 6 1 . . . . 5 A H . 19110 1 25 . 1 1 5 5 ALA HA H 1 4.421 0.05 6 1 . . . . 5 A HA . 19110 1 26 . 1 1 5 5 ALA HB1 H 1 1.355 0.05 4 1 . . . . 5 A HB1 . 19110 1 27 . 1 1 5 5 ALA HB2 H 1 1.355 0.05 4 1 . . . . 5 A HB2 . 19110 1 28 . 1 1 5 5 ALA HB3 H 1 1.355 0.05 4 1 . . . . 5 A HB3 . 19110 1 29 . 1 1 5 5 ALA C C 13 176.933 0.10 2 1 . . . . 5 A C . 19110 1 30 . 1 1 5 5 ALA CA C 13 52.159 0.10 4 1 . . . . 5 A CA . 19110 1 31 . 1 1 5 5 ALA CB C 13 19.839 0.10 3 1 . . . . 5 A CB . 19110 1 32 . 1 1 5 5 ALA N N 15 125.702 0.10 7 1 . . . . 5 A N . 19110 1 33 . 1 1 6 6 GLU H H 1 8.194 0.05 9 1 . . . . 6 E H . 19110 1 34 . 1 1 6 6 GLU HB2 H 1 2.021 0.05 2 2 . . . . 6 E HB2 . 19110 1 35 . 1 1 6 6 GLU HB3 H 1 1.741 0.05 4 2 . . . . 6 E HB3 . 19110 1 36 . 1 1 6 6 GLU HG2 H 1 2.178 0.05 1 2 . . . . 6 E HG2 . 19110 1 37 . 1 1 6 6 GLU C C 13 175.841 0.10 2 1 . . . . 6 E C . 19110 1 38 . 1 1 6 6 GLU CA C 13 56.336 0.10 3 1 . . . . 6 E CA . 19110 1 39 . 1 1 6 6 GLU CB C 13 31.388 0.10 2 1 . . . . 6 E CB . 19110 1 40 . 1 1 6 6 GLU CG C 13 36.451 0.10 1 1 . . . . 6 E CG . 19110 1 41 . 1 1 6 6 GLU N N 15 119.405 0.10 10 1 . . . . 6 E N . 19110 1 42 . 1 1 7 7 GLY H H 1 8.458 0.05 7 1 . . . . 7 G H . 19110 1 43 . 1 1 7 7 GLY HA2 H 1 4.386 0.05 2 2 . . . . 7 G HA2 . 19110 1 44 . 1 1 7 7 GLY HA3 H 1 3.684 0.05 3 2 . . . . 7 G HA3 . 19110 1 45 . 1 1 7 7 GLY C C 13 171.785 0.10 2 1 . . . . 7 G C . 19110 1 46 . 1 1 7 7 GLY CA C 13 44.894 0.10 3 1 . . . . 7 G CA . 19110 1 47 . 1 1 7 7 GLY N N 15 109.426 0.10 7 1 . . . . 7 G N . 19110 1 48 . 1 1 8 8 TYR H H 1 9.311 0.05 5 1 . . . . 8 Y H . 19110 1 49 . 1 1 8 8 TYR HA H 1 5.095 0.05 5 1 . . . . 8 Y HA . 19110 1 50 . 1 1 8 8 TYR HB2 H 1 3.139 0.05 2 2 . . . . 8 Y HB2 . 19110 1 51 . 1 1 8 8 TYR HB3 H 1 2.950 0.05 2 2 . . . . 8 Y HB3 . 19110 1 52 . 1 1 8 8 TYR HD2 H 1 7.082 0.05 2 3 . . . . 8 Y HD2 . 19110 1 53 . 1 1 8 8 TYR HE2 H 1 6.649 0.05 1 3 . . . . 8 Y HE2 . 19110 1 54 . 1 1 8 8 TYR C C 13 174.230 0.10 2 1 . . . . 8 Y C . 19110 1 55 . 1 1 8 8 TYR CA C 13 56.573 0.10 4 1 . . . . 8 Y CA . 19110 1 56 . 1 1 8 8 TYR CB C 13 41.795 0.10 4 1 . . . . 8 Y CB . 19110 1 57 . 1 1 8 8 TYR CD2 C 13 133.068 0.10 1 3 . . . . 8 Y CD2 . 19110 1 58 . 1 1 8 8 TYR N N 15 121.639 0.10 6 1 . . . . 8 Y N . 19110 1 59 . 1 1 9 9 GLN H H 1 9.120 0.05 8 1 . . . . 9 Q H . 19110 1 60 . 1 1 9 9 GLN HA H 1 5.934 0.05 4 1 . . . . 9 Q HA . 19110 1 61 . 1 1 9 9 GLN HB2 H 1 1.788 0.05 1 2 . . . . 9 Q HB2 . 19110 1 62 . 1 1 9 9 GLN HG2 H 1 1.978 0.05 1 2 . . . . 9 Q HG2 . 19110 1 63 . 1 1 9 9 GLN HE21 H 1 7.244 0.05 1 2 . . . . 9 Q HE21 . 19110 1 64 . 1 1 9 9 GLN HE22 H 1 7.028 0.05 1 2 . . . . 9 Q HE22 . 19110 1 65 . 1 1 9 9 GLN C C 13 173.991 0.10 2 1 . . . . 9 Q C . 19110 1 66 . 1 1 9 9 GLN CA C 13 54.717 0.10 4 1 . . . . 9 Q CA . 19110 1 67 . 1 1 9 9 GLN CB C 13 32.605 0.10 2 1 . . . . 9 Q CB . 19110 1 68 . 1 1 9 9 GLN CG C 13 35.729 0.10 1 1 . . . . 9 Q CG . 19110 1 69 . 1 1 9 9 GLN N N 15 119.739 0.10 9 1 . . . . 9 Q N . 19110 1 70 . 1 1 9 9 GLN NE2 N 15 113.286 0.10 2 1 . . . . 9 Q NE2 . 19110 1 71 . 1 1 10 10 TYR H H 1 9.299 0.05 6 1 . . . . 10 Y H . 19110 1 72 . 1 1 10 10 TYR HA H 1 5.306 0.05 3 1 . . . . 10 Y HA . 19110 1 73 . 1 1 10 10 TYR HB2 H 1 2.835 0.05 2 2 . . . . 10 Y HB2 . 19110 1 74 . 1 1 10 10 TYR HB3 H 1 2.466 0.05 2 2 . . . . 10 Y HB3 . 19110 1 75 . 1 1 10 10 TYR HD2 H 1 6.817 0.05 2 3 . . . . 10 Y HD2 . 19110 1 76 . 1 1 10 10 TYR HE2 H 1 6.634 0.05 2 3 . . . . 10 Y HE2 . 19110 1 77 . 1 1 10 10 TYR C C 13 173.313 0.10 2 1 . . . . 10 Y C . 19110 1 78 . 1 1 10 10 TYR CA C 13 56.512 0.10 4 1 . . . . 10 Y CA . 19110 1 79 . 1 1 10 10 TYR CB C 13 43.447 0.10 4 1 . . . . 10 Y CB . 19110 1 80 . 1 1 10 10 TYR CD2 C 13 133.290 0.10 1 3 . . . . 10 Y CD2 . 19110 1 81 . 1 1 10 10 TYR CE2 C 13 117.576 0.10 1 3 . . . . 10 Y CE2 . 19110 1 82 . 1 1 10 10 TYR N N 15 119.797 0.10 7 1 . . . . 10 Y N . 19110 1 83 . 1 1 11 11 ARG H H 1 9.199 0.05 6 1 . . . . 11 R H . 19110 1 84 . 1 1 11 11 ARG HA H 1 5.600 0.05 4 1 . . . . 11 R HA . 19110 1 85 . 1 1 11 11 ARG HB2 H 1 1.773 0.05 2 2 . . . . 11 R HB2 . 19110 1 86 . 1 1 11 11 ARG HB3 H 1 1.402 0.05 2 2 . . . . 11 R HB3 . 19110 1 87 . 1 1 11 11 ARG HG2 H 1 1.361 0.05 2 2 . . . . 11 R HG2 . 19110 1 88 . 1 1 11 11 ARG HG3 H 1 2.155 0.05 2 2 . . . . 11 R HG3 . 19110 1 89 . 1 1 11 11 ARG HD2 H 1 3.132 0.05 2 1 . . . . 11 R HD2 . 19110 1 90 . 1 1 11 11 ARG HE H 1 7.190 0.05 3 1 . . . . 11 R HE . 19110 1 91 . 1 1 11 11 ARG C C 13 176.308 0.10 2 1 . . . . 11 R C . 19110 1 92 . 1 1 11 11 ARG CA C 13 53.168 0.10 4 1 . . . . 11 R CA . 19110 1 93 . 1 1 11 11 ARG CB C 13 34.454 0.10 2 1 . . . . 11 R CB . 19110 1 94 . 1 1 11 11 ARG CG C 13 27.104 0.10 1 1 . . . . 11 R CG . 19110 1 95 . 1 1 11 11 ARG CD C 13 43.415 0.10 1 1 . . . . 11 R CD . 19110 1 96 . 1 1 11 11 ARG N N 15 120.498 0.10 5 1 . . . . 11 R N . 19110 1 97 . 1 1 11 11 ARG NE N 15 89.803 10.10 5 1 . . . . 11 R NE . 19110 1 98 . 1 1 12 12 ALA H H 1 9.171 0.05 7 1 . . . . 12 A H . 19110 1 99 . 1 1 12 12 ALA HA H 1 4.565 0.05 1 1 . . . . 12 A HA . 19110 1 100 . 1 1 12 12 ALA HB1 H 1 1.443 0.05 4 1 . . . . 12 A HB1 . 19110 1 101 . 1 1 12 12 ALA HB2 H 1 1.443 0.05 4 1 . . . . 12 A HB2 . 19110 1 102 . 1 1 12 12 ALA HB3 H 1 1.443 0.05 4 1 . . . . 12 A HB3 . 19110 1 103 . 1 1 12 12 ALA C C 13 177.805 0.10 2 1 . . . . 12 A C . 19110 1 104 . 1 1 12 12 ALA CA C 13 53.065 0.10 4 1 . . . . 12 A CA . 19110 1 105 . 1 1 12 12 ALA CB C 13 19.280 0.10 3 1 . . . . 12 A CB . 19110 1 106 . 1 1 12 12 ALA N N 15 127.824 0.10 8 1 . . . . 12 A N . 19110 1 107 . 1 1 13 13 LEU H H 1 9.238 0.05 7 1 . . . . 13 L H . 19110 1 108 . 1 1 13 13 LEU HA H 1 3.933 0.05 4 1 . . . . 13 L HA . 19110 1 109 . 1 1 13 13 LEU HB2 H 1 0.933 0.05 1 2 . . . . 13 L HB2 . 19110 1 110 . 1 1 13 13 LEU HB3 H 1 0.611 0.05 1 2 . . . . 13 L HB3 . 19110 1 111 . 1 1 13 13 LEU HG H 1 1.362 0.05 1 1 . . . . 13 L HG . 19110 1 112 . 1 1 13 13 LEU HD11 H 1 0.623 0.05 2 2 . . . . 13 L HD11 . 19110 1 113 . 1 1 13 13 LEU HD12 H 1 0.623 0.05 2 2 . . . . 13 L HD12 . 19110 1 114 . 1 1 13 13 LEU HD13 H 1 0.623 0.05 2 2 . . . . 13 L HD13 . 19110 1 115 . 1 1 13 13 LEU HD21 H 1 0.593 0.05 2 2 . . . . 13 L HD21 . 19110 1 116 . 1 1 13 13 LEU HD22 H 1 0.593 0.05 2 2 . . . . 13 L HD22 . 19110 1 117 . 1 1 13 13 LEU HD23 H 1 0.593 0.05 2 2 . . . . 13 L HD23 . 19110 1 118 . 1 1 13 13 LEU C C 13 174.793 0.10 2 1 . . . . 13 L C . 19110 1 119 . 1 1 13 13 LEU CA C 13 55.172 0.10 4 1 . . . . 13 L CA . 19110 1 120 . 1 1 13 13 LEU CB C 13 44.044 0.10 2 1 . . . . 13 L CB . 19110 1 121 . 1 1 13 13 LEU CG C 13 26.676 0.10 1 1 . . . . 13 L CG . 19110 1 122 . 1 1 13 13 LEU CD1 C 13 25.532 0.10 4 2 . . . . 13 L CD1 . 19110 1 123 . 1 1 13 13 LEU CD2 C 13 22.170 0.10 4 2 . . . . 13 L CD2 . 19110 1 124 . 1 1 13 13 LEU N N 15 125.736 0.10 8 1 . . . . 13 L N . 19110 1 125 . 1 1 14 14 TYR H H 1 7.132 0.05 10 1 . . . . 14 Y H . 19110 1 126 . 1 1 14 14 TYR HA H 1 4.682 0.05 3 1 . . . . 14 Y HA . 19110 1 127 . 1 1 14 14 TYR HB2 H 1 3.191 0.05 2 2 . . . . 14 Y HB2 . 19110 1 128 . 1 1 14 14 TYR HB3 H 1 2.463 0.05 3 2 . . . . 14 Y HB3 . 19110 1 129 . 1 1 14 14 TYR HD2 H 1 6.739 0.05 2 3 . . . . 14 Y HD2 . 19110 1 130 . 1 1 14 14 TYR HE2 H 1 6.553 0.05 2 3 . . . . 14 Y HE2 . 19110 1 131 . 1 1 14 14 TYR C C 13 173.340 0.10 2 1 . . . . 14 Y C . 19110 1 132 . 1 1 14 14 TYR CA C 13 54.258 0.10 3 1 . . . . 14 Y CA . 19110 1 133 . 1 1 14 14 TYR CB C 13 42.527 0.10 4 1 . . . . 14 Y CB . 19110 1 134 . 1 1 14 14 TYR CD2 C 13 134.102 0.10 1 3 . . . . 14 Y CD2 . 19110 1 135 . 1 1 14 14 TYR CE2 C 13 117.591 0.10 1 3 . . . . 14 Y CE2 . 19110 1 136 . 1 1 14 14 TYR N N 15 112.278 0.10 11 1 . . . . 14 Y N . 19110 1 137 . 1 1 15 15 ASP H H 1 8.109 0.05 6 1 . . . . 15 D H . 19110 1 138 . 1 1 15 15 ASP HA H 1 4.474 0.05 1 1 . . . . 15 D HA . 19110 1 139 . 1 1 15 15 ASP HB2 H 1 2.707 0.05 3 2 . . . . 15 D HB2 . 19110 1 140 . 1 1 15 15 ASP HB3 H 1 2.400 0.05 3 2 . . . . 15 D HB3 . 19110 1 141 . 1 1 15 15 ASP C C 13 175.582 0.10 2 1 . . . . 15 D C . 19110 1 142 . 1 1 15 15 ASP CA C 13 54.379 0.10 3 1 . . . . 15 D CA . 19110 1 143 . 1 1 15 15 ASP CB C 13 41.680 0.10 2 1 . . . . 15 D CB . 19110 1 144 . 1 1 15 15 ASP N N 15 117.591 0.10 7 1 . . . . 15 D N . 19110 1 145 . 1 1 16 16 TYR H H 1 8.687 0.05 5 1 . . . . 16 Y H . 19110 1 146 . 1 1 16 16 TYR HA H 1 4.666 0.05 2 1 . . . . 16 Y HA . 19110 1 147 . 1 1 16 16 TYR HB2 H 1 2.775 0.05 2 1 . . . . 16 Y HB2 . 19110 1 148 . 1 1 16 16 TYR HB3 H 1 2.531 0.05 2 1 . . . . 16 Y HB3 . 19110 1 149 . 1 1 16 16 TYR HD2 H 1 6.899 0.05 2 3 . . . . 16 Y HD2 . 19110 1 150 . 1 1 16 16 TYR HE2 H 1 6.671 0.05 2 3 . . . . 16 Y HE2 . 19110 1 151 . 1 1 16 16 TYR C C 13 173.714 0.10 2 1 . . . . 16 Y C . 19110 1 152 . 1 1 16 16 TYR CA C 13 57.554 0.10 4 1 . . . . 16 Y CA . 19110 1 153 . 1 1 16 16 TYR CB C 13 42.182 0.10 4 1 . . . . 16 Y CB . 19110 1 154 . 1 1 16 16 TYR CD2 C 13 133.229 0.10 1 3 . . . . 16 Y CD2 . 19110 1 155 . 1 1 16 16 TYR CE2 C 13 118.083 0.10 1 3 . . . . 16 Y CE2 . 19110 1 156 . 1 1 16 16 TYR N N 15 121.941 0.10 6 1 . . . . 16 Y N . 19110 1 157 . 1 1 17 17 LYS H H 1 7.578 0.05 4 1 . . . . 17 K H . 19110 1 158 . 1 1 17 17 LYS HA H 1 4.429 0.05 6 1 . . . . 17 K HA . 19110 1 159 . 1 1 17 17 LYS HB2 H 1 1.443 0.05 1 2 . . . . 17 K HB2 . 19110 1 160 . 1 1 17 17 LYS C C 13 174.093 0.10 1 1 . . . . 17 K C . 19110 1 161 . 1 1 17 17 LYS CA C 13 53.537 0.10 3 1 . . . . 17 K CA . 19110 1 162 . 1 1 17 17 LYS CB C 13 32.646 0.10 2 1 . . . . 17 K CB . 19110 1 163 . 1 1 17 17 LYS CG C 13 24.155 0.10 1 1 . . . . 17 K CG . 19110 1 164 . 1 1 17 17 LYS CD C 13 28.606 0.10 1 1 . . . . 17 K CD . 19110 1 165 . 1 1 17 17 LYS N N 15 129.757 0.10 5 1 . . . . 17 K N . 19110 1 166 . 1 1 18 18 LYS H H 1 8.315 0.05 6 1 . . . . 18 K H . 19110 1 167 . 1 1 18 18 LYS HA H 1 3.734 0.05 3 1 . . . . 18 K HA . 19110 1 168 . 1 1 18 18 LYS HB2 H 1 1.680 0.05 1 2 . . . . 18 K HB2 . 19110 1 169 . 1 1 18 18 LYS HB3 H 1 1.380 0.05 1 2 . . . . 18 K HB3 . 19110 1 170 . 1 1 18 18 LYS C C 13 176.358 0.10 2 1 . . . . 18 K C . 19110 1 171 . 1 1 18 18 LYS CA C 13 57.394 0.10 4 1 . . . . 18 K CA . 19110 1 172 . 1 1 18 18 LYS CB C 13 33.095 0.10 1 1 . . . . 18 K CB . 19110 1 173 . 1 1 18 18 LYS CG C 13 23.232 0.10 1 1 . . . . 18 K CG . 19110 1 174 . 1 1 18 18 LYS N N 15 123.028 0.10 7 1 . . . . 18 K N . 19110 1 175 . 1 1 19 19 GLU H H 1 9.220 0.05 8 1 . . . . 19 E H . 19110 1 176 . 1 1 19 19 GLU HA H 1 4.460 0.05 8 1 . . . . 19 E HA . 19110 1 177 . 1 1 19 19 GLU HB2 H 1 2.108 0.05 3 2 . . . . 19 E HB2 . 19110 1 178 . 1 1 19 19 GLU HG3 H 1 2.141 0.05 1 2 . . . . 19 E HG3 . 19110 1 179 . 1 1 19 19 GLU C C 13 176.095 0.10 2 1 . . . . 19 E C . 19110 1 180 . 1 1 19 19 GLU CA C 13 56.588 0.10 3 1 . . . . 19 E CA . 19110 1 181 . 1 1 19 19 GLU CB C 13 32.547 0.10 2 1 . . . . 19 E CB . 19110 1 182 . 1 1 19 19 GLU CG C 13 36.033 0.10 1 1 . . . . 19 E CG . 19110 1 183 . 1 1 19 19 GLU N N 15 122.842 0.10 9 1 . . . . 19 E N . 19110 1 184 . 1 1 20 20 ARG H H 1 8.758 0.05 8 1 . . . . 20 R H . 19110 1 185 . 1 1 20 20 ARG HA H 1 4.613 0.05 1 1 . . . . 20 R HA . 19110 1 186 . 1 1 20 20 ARG HB2 H 1 1.976 0.05 1 2 . . . . 20 R HB2 . 19110 1 187 . 1 1 20 20 ARG HB3 H 1 1.576 0.05 1 2 . . . . 20 R HB3 . 19110 1 188 . 1 1 20 20 ARG HG2 H 1 1.541 0.05 1 2 . . . . 20 R HG2 . 19110 1 189 . 1 1 20 20 ARG HD2 H 1 2.962 0.05 1 2 . . . . 20 R HD2 . 19110 1 190 . 1 1 20 20 ARG HE H 1 7.159 0.05 3 1 . . . . 20 R HE . 19110 1 191 . 1 1 20 20 ARG C C 13 176.707 0.10 2 1 . . . . 20 R C . 19110 1 192 . 1 1 20 20 ARG CA C 13 54.545 0.10 3 1 . . . . 20 R CA . 19110 1 193 . 1 1 20 20 ARG CB C 13 31.696 0.10 2 1 . . . . 20 R CB . 19110 1 194 . 1 1 20 20 ARG CG C 13 26.976 0.10 1 1 . . . . 20 R CG . 19110 1 195 . 1 1 20 20 ARG CD C 13 43.346 0.10 1 1 . . . . 20 R CD . 19110 1 196 . 1 1 20 20 ARG N N 15 121.883 0.10 9 1 . . . . 20 R N . 19110 1 197 . 1 1 20 20 ARG NE N 15 84.548 0.10 3 1 . . . . 20 R NE . 19110 1 198 . 1 1 21 21 GLU H H 1 8.546 0.05 10 1 . . . . 21 E H . 19110 1 199 . 1 1 21 21 GLU HA H 1 4.029 0.05 4 1 . . . . 21 E HA . 19110 1 200 . 1 1 21 21 GLU HB3 H 1 1.961 0.05 3 2 . . . . 21 E HB3 . 19110 1 201 . 1 1 21 21 GLU HG2 H 1 2.262 0.05 1 2 . . . . 21 E HG2 . 19110 1 202 . 1 1 21 21 GLU C C 13 178.211 0.10 2 1 . . . . 21 E C . 19110 1 203 . 1 1 21 21 GLU CA C 13 59.632 0.10 4 1 . . . . 21 E CA . 19110 1 204 . 1 1 21 21 GLU CB C 13 29.852 0.10 2 1 . . . . 21 E CB . 19110 1 205 . 1 1 21 21 GLU CG C 13 36.410 0.10 1 1 . . . . 21 E CG . 19110 1 206 . 1 1 21 21 GLU N N 15 120.757 0.10 11 1 . . . . 21 E N . 19110 1 207 . 1 1 22 22 GLU H H 1 8.752 0.05 5 1 . . . . 22 E H . 19110 1 208 . 1 1 22 22 GLU HA H 1 4.345 0.05 1 1 . . . . 22 E HA . 19110 1 209 . 1 1 22 22 GLU HB2 H 1 1.848 0.05 1 2 . . . . 22 E HB2 . 19110 1 210 . 1 1 22 22 GLU C C 13 176.715 0.10 2 1 . . . . 22 E C . 19110 1 211 . 1 1 22 22 GLU CA C 13 57.391 0.10 3 1 . . . . 22 E CA . 19110 1 212 . 1 1 22 22 GLU CB C 13 29.840 0.10 1 1 . . . . 22 E CB . 19110 1 213 . 1 1 22 22 GLU CG C 13 36.807 0.10 1 1 . . . . 22 E CG . 19110 1 214 . 1 1 22 22 GLU N N 15 115.228 0.10 6 1 . . . . 22 E N . 19110 1 215 . 1 1 23 23 ASP H H 1 8.019 0.05 6 1 . . . . 23 D H . 19110 1 216 . 1 1 23 23 ASP HA H 1 5.420 0.05 4 1 . . . . 23 D HA . 19110 1 217 . 1 1 23 23 ASP HB2 H 1 3.065 0.05 2 2 . . . . 23 D HB2 . 19110 1 218 . 1 1 23 23 ASP HB3 H 1 2.878 0.05 1 2 . . . . 23 D HB3 . 19110 1 219 . 1 1 23 23 ASP C C 13 175.439 0.10 2 1 . . . . 23 D C . 19110 1 220 . 1 1 23 23 ASP CA C 13 53.637 0.10 3 1 . . . . 23 D CA . 19110 1 221 . 1 1 23 23 ASP CB C 13 42.730 0.10 2 1 . . . . 23 D CB . 19110 1 222 . 1 1 23 23 ASP N N 15 119.780 0.10 7 1 . . . . 23 D N . 19110 1 223 . 1 1 24 24 ILE H H 1 8.137 0.05 6 1 . . . . 24 I H . 19110 1 224 . 1 1 24 24 ILE HA H 1 4.638 0.05 3 1 . . . . 24 I HA . 19110 1 225 . 1 1 24 24 ILE HB H 1 1.887 0.05 1 1 . . . . 24 I HB . 19110 1 226 . 1 1 24 24 ILE HG12 H 1 0.706 0.05 1 1 . . . . 24 I HG12 . 19110 1 227 . 1 1 24 24 ILE HG13 H 1 0.706 0.05 1 1 . . . . 24 I HG13 . 19110 1 228 . 1 1 24 24 ILE HD11 H 1 0.601 0.05 1 1 . . . . 24 I HD11 . 19110 1 229 . 1 1 24 24 ILE HD12 H 1 0.601 0.05 1 1 . . . . 24 I HD12 . 19110 1 230 . 1 1 24 24 ILE HD13 H 1 0.601 0.05 1 1 . . . . 24 I HD13 . 19110 1 231 . 1 1 24 24 ILE C C 13 173.898 0.10 2 1 . . . . 24 I C . 19110 1 232 . 1 1 24 24 ILE CA C 13 59.432 0.10 4 1 . . . . 24 I CA . 19110 1 233 . 1 1 24 24 ILE CB C 13 41.452 0.10 2 1 . . . . 24 I CB . 19110 1 234 . 1 1 24 24 ILE CG1 C 13 24.746 0.10 1 1 . . . . 24 I CG1 . 19110 1 235 . 1 1 24 24 ILE CG2 C 13 19.364 0.10 4 1 . . . . 24 I CG2 . 19110 1 236 . 1 1 24 24 ILE CD1 C 13 15.059 0.10 4 1 . . . . 24 I CD1 . 19110 1 237 . 1 1 24 24 ILE N N 15 111.283 0.10 7 1 . . . . 24 I N . 19110 1 238 . 1 1 25 25 ASP H H 1 7.956 0.05 7 1 . . . . 25 D H . 19110 1 239 . 1 1 25 25 ASP HA H 1 4.748 0.05 2 1 . . . . 25 D HA . 19110 1 240 . 1 1 25 25 ASP HB2 H 1 2.357 0.05 2 2 . . . . 25 D HB2 . 19110 1 241 . 1 1 25 25 ASP HB3 H 1 2.255 0.05 1 2 . . . . 25 D HB3 . 19110 1 242 . 1 1 25 25 ASP C C 13 177.615 0.10 2 1 . . . . 25 D C . 19110 1 243 . 1 1 25 25 ASP CA C 13 54.394 0.10 3 1 . . . . 25 D CA . 19110 1 244 . 1 1 25 25 ASP CB C 13 42.161 0.10 2 1 . . . . 25 D CB . 19110 1 245 . 1 1 25 25 ASP N N 15 115.731 0.10 8 1 . . . . 25 D N . 19110 1 246 . 1 1 26 26 LEU H H 1 9.113 0.05 7 1 . . . . 26 L H . 19110 1 247 . 1 1 26 26 LEU HA H 1 4.569 0.05 5 1 . . . . 26 L HA . 19110 1 248 . 1 1 26 26 LEU HB2 H 1 2.006 0.05 4 2 . . . . 26 L HB2 . 19110 1 249 . 1 1 26 26 LEU HB3 H 1 1.155 0.05 5 2 . . . . 26 L HB3 . 19110 1 250 . 1 1 26 26 LEU HD11 H 1 0.552 0.05 4 2 . . . . 26 L HD11 . 19110 1 251 . 1 1 26 26 LEU HD12 H 1 0.552 0.05 4 2 . . . . 26 L HD12 . 19110 1 252 . 1 1 26 26 LEU HD13 H 1 0.552 0.05 4 2 . . . . 26 L HD13 . 19110 1 253 . 1 1 26 26 LEU HD21 H 1 0.721 0.05 3 2 . . . . 26 L HD21 . 19110 1 254 . 1 1 26 26 LEU HD22 H 1 0.721 0.05 3 2 . . . . 26 L HD22 . 19110 1 255 . 1 1 26 26 LEU HD23 H 1 0.721 0.05 3 2 . . . . 26 L HD23 . 19110 1 256 . 1 1 26 26 LEU C C 13 175.872 0.10 2 1 . . . . 26 L C . 19110 1 257 . 1 1 26 26 LEU CA C 13 53.274 0.10 4 1 . . . . 26 L CA . 19110 1 258 . 1 1 26 26 LEU CB C 13 45.273 0.10 7 1 . . . . 26 L CB . 19110 1 259 . 1 1 26 26 LEU CD1 C 13 24.245 0.10 3 2 . . . . 26 L CD1 . 19110 1 260 . 1 1 26 26 LEU CD2 C 13 25.433 0.10 1 2 . . . . 26 L CD2 . 19110 1 261 . 1 1 26 26 LEU N N 15 116.084 0.10 8 1 . . . . 26 L N . 19110 1 262 . 1 1 27 27 HIS H H 1 8.111 0.05 3 1 . . . . 27 H H . 19110 1 263 . 1 1 27 27 HIS HA H 1 5.204 0.05 1 1 . . . . 27 H HA . 19110 1 264 . 1 1 27 27 HIS HB2 H 1 3.231 0.05 1 2 . . . . 27 H HB2 . 19110 1 265 . 1 1 27 27 HIS HB3 H 1 3.085 0.05 2 2 . . . . 27 H HB3 . 19110 1 266 . 1 1 27 27 HIS HD2 H 1 7.273 0.05 1 1 . . . . 27 H HD2 . 19110 1 267 . 1 1 27 27 HIS C C 13 173.550 0.10 1 1 . . . . 27 H C . 19110 1 268 . 1 1 27 27 HIS CB C 13 29.083 0.10 2 1 . . . . 27 H CB . 19110 1 269 . 1 1 27 27 HIS N N 15 121.500 0.10 3 1 . . . . 27 H N . 19110 1 270 . 1 1 28 28 LEU H H 1 8.493 0.05 6 1 . . . . 28 L H . 19110 1 271 . 1 1 28 28 LEU HA H 1 3.331 0.05 3 1 . . . . 28 L HA . 19110 1 272 . 1 1 28 28 LEU HB2 H 1 1.543 0.05 3 2 . . . . 28 L HB2 . 19110 1 273 . 1 1 28 28 LEU HB3 H 1 1.358 0.05 4 2 . . . . 28 L HB3 . 19110 1 274 . 1 1 28 28 LEU HG H 1 1.679 0.05 1 1 . . . . 28 L HG . 19110 1 275 . 1 1 28 28 LEU HD11 H 1 1.405 0.05 1 2 . . . . 28 L HD11 . 19110 1 276 . 1 1 28 28 LEU HD12 H 1 1.405 0.05 1 2 . . . . 28 L HD12 . 19110 1 277 . 1 1 28 28 LEU HD13 H 1 1.405 0.05 1 2 . . . . 28 L HD13 . 19110 1 278 . 1 1 28 28 LEU HD21 H 1 1.329 0.05 1 2 . . . . 28 L HD21 . 19110 1 279 . 1 1 28 28 LEU HD22 H 1 1.329 0.05 1 2 . . . . 28 L HD22 . 19110 1 280 . 1 1 28 28 LEU HD23 H 1 1.329 0.05 1 2 . . . . 28 L HD23 . 19110 1 281 . 1 1 28 28 LEU C C 13 177.873 0.10 2 1 . . . . 28 L C . 19110 1 282 . 1 1 28 28 LEU CA C 13 57.984 0.10 4 1 . . . . 28 L CA . 19110 1 283 . 1 1 28 28 LEU CB C 13 42.182 0.10 5 1 . . . . 28 L CB . 19110 1 284 . 1 1 28 28 LEU CG C 13 29.028 0.10 2 1 . . . . 28 L CG . 19110 1 285 . 1 1 28 28 LEU CD1 C 13 26.041 0.10 2 2 . . . . 28 L CD1 . 19110 1 286 . 1 1 28 28 LEU CD2 C 13 24.883 0.10 2 2 . . . . 28 L CD2 . 19110 1 287 . 1 1 28 28 LEU N N 15 124.348 0.10 7 1 . . . . 28 L N . 19110 1 288 . 1 1 29 29 GLY H H 1 8.949 0.05 5 1 . . . . 29 G H . 19110 1 289 . 1 1 29 29 GLY HA2 H 1 4.386 0.05 2 2 . . . . 29 G HA2 . 19110 1 290 . 1 1 29 29 GLY HA3 H 1 3.421 0.05 1 2 . . . . 29 G HA3 . 19110 1 291 . 1 1 29 29 GLY C C 13 174.284 0.10 2 1 . . . . 29 G C . 19110 1 292 . 1 1 29 29 GLY CA C 13 45.304 0.10 3 1 . . . . 29 G CA . 19110 1 293 . 1 1 29 29 GLY N N 15 115.851 0.10 6 1 . . . . 29 G N . 19110 1 294 . 1 1 30 30 ASP H H 1 8.756 0.05 5 1 . . . . 30 D H . 19110 1 295 . 1 1 30 30 ASP HA H 1 4.596 0.05 2 1 . . . . 30 D HA . 19110 1 296 . 1 1 30 30 ASP HB2 H 1 2.894 0.05 2 2 . . . . 30 D HB2 . 19110 1 297 . 1 1 30 30 ASP HB3 H 1 2.534 0.05 2 2 . . . . 30 D HB3 . 19110 1 298 . 1 1 30 30 ASP C C 13 174.428 0.10 2 1 . . . . 30 D C . 19110 1 299 . 1 1 30 30 ASP CA C 13 55.313 0.10 3 1 . . . . 30 D CA . 19110 1 300 . 1 1 30 30 ASP CB C 13 41.418 0.10 2 1 . . . . 30 D CB . 19110 1 301 . 1 1 30 30 ASP N N 15 123.446 0.10 6 1 . . . . 30 D N . 19110 1 302 . 1 1 31 31 ILE H H 1 7.982 0.05 10 1 . . . . 31 I H . 19110 1 303 . 1 1 31 31 ILE HA H 1 4.926 0.05 3 1 . . . . 31 I HA . 19110 1 304 . 1 1 31 31 ILE HB H 1 1.740 0.05 3 1 . . . . 31 I HB . 19110 1 305 . 1 1 31 31 ILE HG12 H 1 0.768 0.05 1 2 . . . . 31 I HG12 . 19110 1 306 . 1 1 31 31 ILE HG13 H 1 0.758 0.05 1 1 . . . . 31 I HG13 . 19110 1 307 . 1 1 31 31 ILE HD11 H 1 0.667 0.05 1 1 . . . . 31 I HD11 . 19110 1 308 . 1 1 31 31 ILE HD12 H 1 0.667 0.05 1 1 . . . . 31 I HD12 . 19110 1 309 . 1 1 31 31 ILE HD13 H 1 0.667 0.05 1 1 . . . . 31 I HD13 . 19110 1 310 . 1 1 31 31 ILE C C 13 174.747 0.10 2 1 . . . . 31 I C . 19110 1 311 . 1 1 31 31 ILE CA C 13 58.195 0.10 4 1 . . . . 31 I CA . 19110 1 312 . 1 1 31 31 ILE CB C 13 38.743 0.10 2 1 . . . . 31 I CB . 19110 1 313 . 1 1 31 31 ILE CG1 C 13 26.553 0.10 1 1 . . . . 31 I CG1 . 19110 1 314 . 1 1 31 31 ILE CG2 C 13 17.367 0.10 4 1 . . . . 31 I CG2 . 19110 1 315 . 1 1 31 31 ILE CD1 C 13 10.201 0.10 2 1 . . . . 31 I CD1 . 19110 1 316 . 1 1 31 31 ILE N N 15 120.464 0.10 11 1 . . . . 31 I N . 19110 1 317 . 1 1 32 32 LEU H H 1 9.310 0.05 8 1 . . . . 32 L H . 19110 1 318 . 1 1 32 32 LEU HA H 1 5.543 0.05 6 1 . . . . 32 L HA . 19110 1 319 . 1 1 32 32 LEU HB2 H 1 1.334 0.05 3 2 . . . . 32 L HB2 . 19110 1 320 . 1 1 32 32 LEU HB3 H 1 1.215 0.05 5 2 . . . . 32 L HB3 . 19110 1 321 . 1 1 32 32 LEU HG H 1 0.867 0.05 2 1 . . . . 32 L HG . 19110 1 322 . 1 1 32 32 LEU HD11 H 1 0.290 0.05 4 2 . . . . 32 L HD11 . 19110 1 323 . 1 1 32 32 LEU HD12 H 1 0.290 0.05 4 2 . . . . 32 L HD12 . 19110 1 324 . 1 1 32 32 LEU HD13 H 1 0.290 0.05 4 2 . . . . 32 L HD13 . 19110 1 325 . 1 1 32 32 LEU HD21 H 1 0.024 0.05 3 2 . . . . 32 L HD21 . 19110 1 326 . 1 1 32 32 LEU HD22 H 1 0.024 0.05 3 2 . . . . 32 L HD22 . 19110 1 327 . 1 1 32 32 LEU HD23 H 1 0.024 0.05 3 2 . . . . 32 L HD23 . 19110 1 328 . 1 1 32 32 LEU C C 13 176.466 0.10 2 1 . . . . 32 L C . 19110 1 329 . 1 1 32 32 LEU CA C 13 53.378 0.10 5 1 . . . . 32 L CA . 19110 1 330 . 1 1 32 32 LEU CB C 13 45.157 0.10 2 1 . . . . 32 L CB . 19110 1 331 . 1 1 32 32 LEU CG C 13 26.576 0.10 2 1 . . . . 32 L CG . 19110 1 332 . 1 1 32 32 LEU CD1 C 13 25.149 0.10 3 2 . . . . 32 L CD1 . 19110 1 333 . 1 1 32 32 LEU CD2 C 13 25.721 0.10 2 2 . . . . 32 L CD2 . 19110 1 334 . 1 1 32 32 LEU N N 15 125.811 0.10 9 1 . . . . 32 L N . 19110 1 335 . 1 1 33 33 THR H H 1 9.583 0.05 10 1 . . . . 33 T H . 19110 1 336 . 1 1 33 33 THR HA H 1 5.341 0.05 4 1 . . . . 33 T HA . 19110 1 337 . 1 1 33 33 THR HB H 1 4.124 0.05 2 1 . . . . 33 T HB . 19110 1 338 . 1 1 33 33 THR HG21 H 1 1.144 0.05 2 1 . . . . 33 T HG21 . 19110 1 339 . 1 1 33 33 THR HG22 H 1 1.144 0.05 2 1 . . . . 33 T HG22 . 19110 1 340 . 1 1 33 33 THR HG23 H 1 1.144 0.05 2 1 . . . . 33 T HG23 . 19110 1 341 . 1 1 33 33 THR C C 13 174.983 0.10 2 1 . . . . 33 T C . 19110 1 342 . 1 1 33 33 THR CA C 13 62.083 0.10 4 1 . . . . 33 T CA . 19110 1 343 . 1 1 33 33 THR CB C 13 70.604 0.10 2 1 . . . . 33 T CB . 19110 1 344 . 1 1 33 33 THR CG2 C 13 23.984 0.10 2 1 . . . . 33 T CG2 . 19110 1 345 . 1 1 33 33 THR N N 15 117.710 0.10 11 1 . . . . 33 T N . 19110 1 346 . 1 1 34 34 VAL H H 1 9.985 0.05 7 1 . . . . 34 V H . 19110 1 347 . 1 1 34 34 VAL HA H 1 4.626 0.05 2 1 . . . . 34 V HA . 19110 1 348 . 1 1 34 34 VAL HB H 1 2.431 0.05 2 1 . . . . 34 V HB . 19110 1 349 . 1 1 34 34 VAL HG11 H 1 1.227 0.05 3 2 . . . . 34 V HG11 . 19110 1 350 . 1 1 34 34 VAL HG12 H 1 1.227 0.05 3 2 . . . . 34 V HG12 . 19110 1 351 . 1 1 34 34 VAL HG13 H 1 1.227 0.05 3 2 . . . . 34 V HG13 . 19110 1 352 . 1 1 34 34 VAL HG21 H 1 1.265 0.05 2 2 . . . . 34 V HG21 . 19110 1 353 . 1 1 34 34 VAL HG22 H 1 1.265 0.05 2 2 . . . . 34 V HG22 . 19110 1 354 . 1 1 34 34 VAL HG23 H 1 1.265 0.05 2 2 . . . . 34 V HG23 . 19110 1 355 . 1 1 34 34 VAL C C 13 174.863 0.10 1 1 . . . . 34 V C . 19110 1 356 . 1 1 34 34 VAL CA C 13 60.931 0.10 3 1 . . . . 34 V CA . 19110 1 357 . 1 1 34 34 VAL CB C 13 36.135 0.10 3 1 . . . . 34 V CB . 19110 1 358 . 1 1 34 34 VAL CG1 C 13 22.326 0.10 3 2 . . . . 34 V CG1 . 19110 1 359 . 1 1 34 34 VAL CG2 C 13 20.308 0.10 5 2 . . . . 34 V CG2 . 19110 1 360 . 1 1 34 34 VAL N N 15 131.134 0.10 8 1 . . . . 34 V N . 19110 1 361 . 1 1 35 35 ASN H H 1 9.453 0.05 9 1 . . . . 35 N H . 19110 1 362 . 1 1 35 35 ASN HA H 1 4.795 0.05 3 1 . . . . 35 N HA . 19110 1 363 . 1 1 35 35 ASN HB2 H 1 2.931 0.05 3 2 . . . . 35 N HB2 . 19110 1 364 . 1 1 35 35 ASN HD21 H 1 7.742 0.05 1 2 . . . . 35 N HD21 . 19110 1 365 . 1 1 35 35 ASN HD22 H 1 7.091 0.05 1 2 . . . . 35 N HD22 . 19110 1 366 . 1 1 35 35 ASN C C 13 176.605 0.10 2 1 . . . . 35 N C . 19110 1 367 . 1 1 35 35 ASN CA C 13 54.069 0.10 4 1 . . . . 35 N CA . 19110 1 368 . 1 1 35 35 ASN CB C 13 39.249 0.10 2 1 . . . . 35 N CB . 19110 1 369 . 1 1 35 35 ASN N N 15 126.854 0.10 10 1 . . . . 35 N N . 19110 1 370 . 1 1 35 35 ASN ND2 N 15 113.458 0.10 2 1 . . . . 35 N ND2 . 19110 1 371 . 1 1 36 36 LYS H H 1 8.994 0.05 5 1 . . . . 36 K H . 19110 1 372 . 1 1 36 36 LYS HA H 1 4.011 0.05 2 1 . . . . 36 K HA . 19110 1 373 . 1 1 36 36 LYS HB2 H 1 1.736 0.05 2 2 . . . . 36 K HB2 . 19110 1 374 . 1 1 36 36 LYS HB3 H 1 1.520 0.05 2 2 . . . . 36 K HB3 . 19110 1 375 . 1 1 36 36 LYS C C 13 178.183 0.10 2 1 . . . . 36 K C . 19110 1 376 . 1 1 36 36 LYS CA C 13 60.274 0.10 4 1 . . . . 36 K CA . 19110 1 377 . 1 1 36 36 LYS CB C 13 32.987 0.10 2 1 . . . . 36 K CB . 19110 1 378 . 1 1 36 36 LYS CG C 13 25.213 0.10 1 1 . . . . 36 K CG . 19110 1 379 . 1 1 36 36 LYS N N 15 127.078 0.10 6 1 . . . . 36 K N . 19110 1 380 . 1 1 37 37 GLY H H 1 8.963 0.05 5 1 . . . . 37 G H . 19110 1 381 . 1 1 37 37 GLY HA2 H 1 4.101 0.05 1 2 . . . . 37 G HA2 . 19110 1 382 . 1 1 37 37 GLY HA3 H 1 3.894 0.05 2 2 . . . . 37 G HA3 . 19110 1 383 . 1 1 37 37 GLY C C 13 176.550 0.10 2 1 . . . . 37 G C . 19110 1 384 . 1 1 37 37 GLY CA C 13 46.972 0.10 3 1 . . . . 37 G CA . 19110 1 385 . 1 1 37 37 GLY N N 15 104.943 0.10 6 1 . . . . 37 G N . 19110 1 386 . 1 1 38 38 SER H H 1 7.813 0.05 7 1 . . . . 38 S H . 19110 1 387 . 1 1 38 38 SER HA H 1 4.341 0.05 4 1 . . . . 38 S HA . 19110 1 388 . 1 1 38 38 SER HB2 H 1 4.117 0.05 1 2 . . . . 38 S HB2 . 19110 1 389 . 1 1 38 38 SER CA C 13 61.227 0.10 3 1 . . . . 38 S CA . 19110 1 390 . 1 1 38 38 SER CB C 13 62.996 0.10 2 1 . . . . 38 S CB . 19110 1 391 . 1 1 38 38 SER N N 15 117.029 0.10 7 1 . . . . 38 S N . 19110 1 392 . 1 1 39 39 LEU H H 1 7.361 0.05 8 1 . . . . 39 L H . 19110 1 393 . 1 1 39 39 LEU HA H 1 4.287 0.05 8 1 . . . . 39 L HA . 19110 1 394 . 1 1 39 39 LEU HB2 H 1 1.939 0.05 4 2 . . . . 39 L HB2 . 19110 1 395 . 1 1 39 39 LEU HB3 H 1 1.471 0.05 5 2 . . . . 39 L HB3 . 19110 1 396 . 1 1 39 39 LEU HG H 1 1.197 0.05 2 1 . . . . 39 L HG . 19110 1 397 . 1 1 39 39 LEU HD11 H 1 0.714 0.05 1 2 . . . . 39 L HD11 . 19110 1 398 . 1 1 39 39 LEU HD12 H 1 0.714 0.05 1 2 . . . . 39 L HD12 . 19110 1 399 . 1 1 39 39 LEU HD13 H 1 0.714 0.05 1 2 . . . . 39 L HD13 . 19110 1 400 . 1 1 39 39 LEU HD21 H 1 0.702 0.05 3 2 . . . . 39 L HD21 . 19110 1 401 . 1 1 39 39 LEU HD22 H 1 0.702 0.05 3 2 . . . . 39 L HD22 . 19110 1 402 . 1 1 39 39 LEU HD23 H 1 0.702 0.05 3 2 . . . . 39 L HD23 . 19110 1 403 . 1 1 39 39 LEU C C 13 179.492 0.10 2 1 . . . . 39 L C . 19110 1 404 . 1 1 39 39 LEU CA C 13 57.617 0.10 3 1 . . . . 39 L CA . 19110 1 405 . 1 1 39 39 LEU CB C 13 41.121 0.10 5 1 . . . . 39 L CB . 19110 1 406 . 1 1 39 39 LEU CG C 13 27.411 0.10 2 1 . . . . 39 L CG . 19110 1 407 . 1 1 39 39 LEU CD1 C 13 25.560 0.10 2 2 . . . . 39 L CD1 . 19110 1 408 . 1 1 39 39 LEU CD2 C 13 23.449 0.10 3 2 . . . . 39 L CD2 . 19110 1 409 . 1 1 39 39 LEU N N 15 121.587 0.10 9 1 . . . . 39 L N . 19110 1 410 . 1 1 40 40 VAL H H 1 8.190 0.05 6 1 . . . . 40 V H . 19110 1 411 . 1 1 40 40 VAL HA H 1 3.838 0.05 3 1 . . . . 40 V HA . 19110 1 412 . 1 1 40 40 VAL HB H 1 2.076 0.05 2 1 . . . . 40 V HB . 19110 1 413 . 1 1 40 40 VAL HG11 H 1 1.116 0.05 2 2 . . . . 40 V HG11 . 19110 1 414 . 1 1 40 40 VAL HG12 H 1 1.116 0.05 2 2 . . . . 40 V HG12 . 19110 1 415 . 1 1 40 40 VAL HG13 H 1 1.116 0.05 2 2 . . . . 40 V HG13 . 19110 1 416 . 1 1 40 40 VAL HG21 H 1 0.962 0.05 2 2 . . . . 40 V HG21 . 19110 1 417 . 1 1 40 40 VAL HG22 H 1 0.962 0.05 2 2 . . . . 40 V HG22 . 19110 1 418 . 1 1 40 40 VAL HG23 H 1 0.962 0.05 2 2 . . . . 40 V HG23 . 19110 1 419 . 1 1 40 40 VAL C C 13 180.202 0.10 1 1 . . . . 40 V C . 19110 1 420 . 1 1 40 40 VAL CA C 13 65.974 0.10 5 1 . . . . 40 V CA . 19110 1 421 . 1 1 40 40 VAL CB C 13 32.131 0.10 3 1 . . . . 40 V CB . 19110 1 422 . 1 1 40 40 VAL CG1 C 13 22.624 0.10 5 2 . . . . 40 V CG1 . 19110 1 423 . 1 1 40 40 VAL CG2 C 13 21.070 0.10 5 2 . . . . 40 V CG2 . 19110 1 424 . 1 1 40 40 VAL N N 15 120.614 0.10 7 1 . . . . 40 V N . 19110 1 425 . 1 1 41 41 ALA H H 1 7.861 0.05 9 1 . . . . 41 A H . 19110 1 426 . 1 1 41 41 ALA HA H 1 4.098 0.05 3 1 . . . . 41 A HA . 19110 1 427 . 1 1 41 41 ALA HB1 H 1 1.467 0.05 4 1 . . . . 41 A HB1 . 19110 1 428 . 1 1 41 41 ALA HB2 H 1 1.467 0.05 4 1 . . . . 41 A HB2 . 19110 1 429 . 1 1 41 41 ALA HB3 H 1 1.467 0.05 4 1 . . . . 41 A HB3 . 19110 1 430 . 1 1 41 41 ALA C C 13 178.881 0.10 2 1 . . . . 41 A C . 19110 1 431 . 1 1 41 41 ALA CA C 13 54.561 0.10 4 1 . . . . 41 A CA . 19110 1 432 . 1 1 41 41 ALA CB C 13 18.281 0.10 3 1 . . . . 41 A CB . 19110 1 433 . 1 1 41 41 ALA N N 15 122.367 0.10 9 1 . . . . 41 A N . 19110 1 434 . 1 1 42 42 LEU H H 1 7.229 0.05 10 1 . . . . 42 L H . 19110 1 435 . 1 1 42 42 LEU HA H 1 4.273 0.05 5 1 . . . . 42 L HA . 19110 1 436 . 1 1 42 42 LEU HB2 H 1 1.864 0.05 4 2 . . . . 42 L HB2 . 19110 1 437 . 1 1 42 42 LEU HB3 H 1 1.641 0.05 5 2 . . . . 42 L HB3 . 19110 1 438 . 1 1 42 42 LEU HD11 H 1 0.983 0.05 1 2 . . . . 42 L HD11 . 19110 1 439 . 1 1 42 42 LEU HD12 H 1 0.983 0.05 1 2 . . . . 42 L HD12 . 19110 1 440 . 1 1 42 42 LEU HD13 H 1 0.983 0.05 1 2 . . . . 42 L HD13 . 19110 1 441 . 1 1 42 42 LEU HD21 H 1 0.891 0.05 1 2 . . . . 42 L HD21 . 19110 1 442 . 1 1 42 42 LEU HD22 H 1 0.891 0.05 1 2 . . . . 42 L HD22 . 19110 1 443 . 1 1 42 42 LEU HD23 H 1 0.891 0.05 1 2 . . . . 42 L HD23 . 19110 1 444 . 1 1 42 42 LEU C C 13 177.128 0.10 2 1 . . . . 42 L C . 19110 1 445 . 1 1 42 42 LEU CA C 13 55.018 0.10 5 1 . . . . 42 L CA . 19110 1 446 . 1 1 42 42 LEU CB C 13 42.928 0.10 4 1 . . . . 42 L CB . 19110 1 447 . 1 1 42 42 LEU CG C 13 26.702 0.10 1 1 . . . . 42 L CG . 19110 1 448 . 1 1 42 42 LEU CD1 C 13 25.600 0.10 2 2 . . . . 42 L CD1 . 19110 1 449 . 1 1 42 42 LEU CD2 C 13 22.436 0.10 2 2 . . . . 42 L CD2 . 19110 1 450 . 1 1 42 42 LEU N N 15 116.532 0.10 11 1 . . . . 42 L N . 19110 1 451 . 1 1 43 43 GLY H H 1 7.865 0.05 8 1 . . . . 43 G H . 19110 1 452 . 1 1 43 43 GLY HA2 H 1 3.984 0.05 2 2 . . . . 43 G HA2 . 19110 1 453 . 1 1 43 43 GLY HA3 H 1 3.716 0.05 2 2 . . . . 43 G HA3 . 19110 1 454 . 1 1 43 43 GLY C C 13 174.435 0.10 2 1 . . . . 43 G C . 19110 1 455 . 1 1 43 43 GLY CA C 13 45.429 0.10 3 1 . . . . 43 G CA . 19110 1 456 . 1 1 43 43 GLY N N 15 111.201 0.10 9 1 . . . . 43 G N . 19110 1 457 . 1 1 44 44 PHE H H 1 7.635 0.05 8 1 . . . . 44 F H . 19110 1 458 . 1 1 44 44 PHE HA H 1 4.166 0.05 3 1 . . . . 44 F HA . 19110 1 459 . 1 1 44 44 PHE HB2 H 1 2.170 0.05 1 2 . . . . 44 F HB2 . 19110 1 460 . 1 1 44 44 PHE HB3 H 1 1.879 0.05 2 2 . . . . 44 F HB3 . 19110 1 461 . 1 1 44 44 PHE HD2 H 1 7.072 0.05 2 3 . . . . 44 F HD2 . 19110 1 462 . 1 1 44 44 PHE HE2 H 1 7.201 0.05 2 3 . . . . 44 F HE2 . 19110 1 463 . 1 1 44 44 PHE C C 13 175.275 0.10 2 1 . . . . 44 F C . 19110 1 464 . 1 1 44 44 PHE CA C 13 57.642 0.10 3 1 . . . . 44 F CA . 19110 1 465 . 1 1 44 44 PHE CB C 13 39.444 0.10 4 1 . . . . 44 F CB . 19110 1 466 . 1 1 44 44 PHE CD2 C 13 131.307 0.10 1 3 . . . . 44 F CD2 . 19110 1 467 . 1 1 44 44 PHE CE2 C 13 131.616 0.10 1 3 . . . . 44 F CE2 . 19110 1 468 . 1 1 44 44 PHE N N 15 119.588 0.10 9 1 . . . . 44 F N . 19110 1 469 . 1 1 45 45 SER H H 1 8.586 0.05 5 1 . . . . 45 S H . 19110 1 470 . 1 1 45 45 SER HA H 1 4.588 0.05 2 1 . . . . 45 S HA . 19110 1 471 . 1 1 45 45 SER HB2 H 1 3.805 0.05 3 2 . . . . 45 S HB2 . 19110 1 472 . 1 1 45 45 SER HB3 H 1 3.805 0.05 3 2 . . . . 45 S HB3 . 19110 1 473 . 1 1 45 45 SER C C 13 174.233 0.10 2 1 . . . . 45 S C . 19110 1 474 . 1 1 45 45 SER CA C 13 57.479 0.10 4 1 . . . . 45 S CA . 19110 1 475 . 1 1 45 45 SER CB C 13 65.083 0.10 2 1 . . . . 45 S CB . 19110 1 476 . 1 1 45 45 SER N N 15 117.375 0.10 6 1 . . . . 45 S N . 19110 1 477 . 1 1 46 46 ASP H H 1 8.531 0.05 6 1 . . . . 46 D H . 19110 1 478 . 1 1 46 46 ASP HA H 1 4.396 0.05 2 1 . . . . 46 D HA . 19110 1 479 . 1 1 46 46 ASP HB2 H 1 2.667 0.05 2 2 . . . . 46 D HB2 . 19110 1 480 . 1 1 46 46 ASP HB3 H 1 2.516 0.05 3 2 . . . . 46 D HB3 . 19110 1 481 . 1 1 46 46 ASP C C 13 176.399 0.10 2 1 . . . . 46 D C . 19110 1 482 . 1 1 46 46 ASP CA C 13 56.505 0.10 3 1 . . . . 46 D CA . 19110 1 483 . 1 1 46 46 ASP CB C 13 40.823 0.10 2 1 . . . . 46 D CB . 19110 1 484 . 1 1 46 46 ASP N N 15 122.347 0.10 7 1 . . . . 46 D N . 19110 1 485 . 1 1 47 47 GLY H H 1 9.261 0.05 5 1 . . . . 47 G H . 19110 1 486 . 1 1 47 47 GLY HA2 H 1 4.266 0.05 1 2 . . . . 47 G HA2 . 19110 1 487 . 1 1 47 47 GLY HA3 H 1 3.527 0.05 1 2 . . . . 47 G HA3 . 19110 1 488 . 1 1 47 47 GLY CA C 13 45.481 0.10 2 1 . . . . 47 G CA . 19110 1 489 . 1 1 47 47 GLY N N 15 115.587 0.10 5 1 . . . . 47 G N . 19110 1 490 . 1 1 48 48 GLN H H 1 8.148 0.05 9 1 . . . . 48 Q H . 19110 1 491 . 1 1 48 48 GLN HA H 1 3.747 0.05 4 1 . . . . 48 Q HA . 19110 1 492 . 1 1 48 48 GLN HB2 H 1 2.080 0.05 3 2 . . . . 48 Q HB2 . 19110 1 493 . 1 1 48 48 GLN HB3 H 1 1.842 0.05 3 2 . . . . 48 Q HB3 . 19110 1 494 . 1 1 48 48 GLN HE21 H 1 7.308 0.05 1 2 . . . . 48 Q HE21 . 19110 1 495 . 1 1 48 48 GLN HE22 H 1 7.257 0.05 1 2 . . . . 48 Q HE22 . 19110 1 496 . 1 1 48 48 GLN C C 13 176.715 0.10 2 1 . . . . 48 Q C . 19110 1 497 . 1 1 48 48 GLN CA C 13 58.223 0.10 4 1 . . . . 48 Q CA . 19110 1 498 . 1 1 48 48 GLN CB C 13 29.101 0.10 2 1 . . . . 48 Q CB . 19110 1 499 . 1 1 48 48 GLN CG C 13 35.094 0.10 1 1 . . . . 48 Q CG . 19110 1 500 . 1 1 48 48 GLN N N 15 120.488 0.10 9 1 . . . . 48 Q N . 19110 1 501 . 1 1 48 48 GLN NE2 N 15 113.511 0.10 2 1 . . . . 48 Q NE2 . 19110 1 502 . 1 1 49 49 GLU H H 1 9.622 0.05 6 1 . . . . 49 E H . 19110 1 503 . 1 1 49 49 GLU HA H 1 3.490 0.05 2 1 . . . . 49 E HA . 19110 1 504 . 1 1 49 49 GLU C C 13 175.560 0.10 2 1 . . . . 49 E C . 19110 1 505 . 1 1 49 49 GLU CA C 13 58.022 0.10 2 1 . . . . 49 E CA . 19110 1 506 . 1 1 49 49 GLU CB C 13 26.203 0.10 2 1 . . . . 49 E CB . 19110 1 507 . 1 1 49 49 GLU CG C 13 33.385 0.10 1 1 . . . . 49 E CG . 19110 1 508 . 1 1 49 49 GLU N N 15 118.168 0.10 6 1 . . . . 49 E N . 19110 1 509 . 1 1 50 50 ALA H H 1 6.580 0.05 7 1 . . . . 50 A H . 19110 1 510 . 1 1 50 50 ALA HA H 1 3.714 0.05 4 1 . . . . 50 A HA . 19110 1 511 . 1 1 50 50 ALA HB1 H 1 1.120 0.05 3 1 . . . . 50 A HB1 . 19110 1 512 . 1 1 50 50 ALA HB2 H 1 1.120 0.05 3 1 . . . . 50 A HB2 . 19110 1 513 . 1 1 50 50 ALA HB3 H 1 1.120 0.05 3 1 . . . . 50 A HB3 . 19110 1 514 . 1 1 50 50 ALA C C 13 175.957 0.10 2 1 . . . . 50 A C . 19110 1 515 . 1 1 50 50 ALA CA C 13 51.417 0.10 4 1 . . . . 50 A CA . 19110 1 516 . 1 1 50 50 ALA CB C 13 18.983 0.10 2 1 . . . . 50 A CB . 19110 1 517 . 1 1 50 50 ALA N N 15 120.030 0.10 8 1 . . . . 50 A N . 19110 1 518 . 1 1 51 51 LYS H H 1 7.496 0.05 8 1 . . . . 51 K H . 19110 1 519 . 1 1 51 51 LYS HA H 1 4.928 0.05 3 1 . . . . 51 K HA . 19110 1 520 . 1 1 51 51 LYS HB2 H 1 1.571 0.05 2 2 . . . . 51 K HB2 . 19110 1 521 . 1 1 51 51 LYS HB3 H 1 1.233 0.05 1 2 . . . . 51 K HB3 . 19110 1 522 . 1 1 51 51 LYS C C 13 174.105 0.10 2 1 . . . . 51 K C . 19110 1 523 . 1 1 51 51 LYS CA C 13 53.477 0.10 3 1 . . . . 51 K CA . 19110 1 524 . 1 1 51 51 LYS CB C 13 32.348 0.10 1 1 . . . . 51 K CB . 19110 1 525 . 1 1 51 51 LYS N N 15 118.718 0.10 9 1 . . . . 51 K N . 19110 1 526 . 1 1 52 52 PRO HA H 1 3.981 0.05 3 1 . . . . 52 P HA . 19110 1 527 . 1 1 52 52 PRO HB2 H 1 1.887 0.05 1 2 . . . . 52 P HB2 . 19110 1 528 . 1 1 52 52 PRO HB3 H 1 1.887 0.05 1 2 . . . . 52 P HB3 . 19110 1 529 . 1 1 52 52 PRO HG2 H 1 2.164 0.05 3 2 . . . . 52 P HG2 . 19110 1 530 . 1 1 52 52 PRO HG3 H 1 2.164 0.05 3 2 . . . . 52 P HG3 . 19110 1 531 . 1 1 52 52 PRO HD2 H 1 3.771 0.05 3 2 . . . . 52 P HD2 . 19110 1 532 . 1 1 52 52 PRO HD3 H 1 3.547 0.05 2 2 . . . . 52 P HD3 . 19110 1 533 . 1 1 52 52 PRO CA C 13 64.78 0.10 2 1 . . . . 52 P CA . 19110 1 534 . 1 1 52 52 PRO CB C 13 31.08 0.10 3 1 . . . . 52 P CB . 19110 1 535 . 1 1 52 52 PRO CG C 13 27.81 0.10 4 1 . . . . 52 P CG . 19110 1 536 . 1 1 52 52 PRO CD C 13 50.68 0.10 4 1 . . . . 52 P CD . 19110 1 537 . 1 1 52 52 PRO N N 15 137.854 0.10 1 1 . . . . 52 P N . 19110 1 538 . 1 1 53 53 GLU H H 1 9.993 0.05 7 1 . . . . 53 E H . 19110 1 539 . 1 1 53 53 GLU HA H 1 3.674 0.05 3 1 . . . . 53 E HA . 19110 1 540 . 1 1 53 53 GLU HB2 H 1 2.112 0.05 1 2 . . . . 53 E HB2 . 19110 1 541 . 1 1 53 53 GLU HB3 H 1 1.907 0.05 2 2 . . . . 53 E HB3 . 19110 1 542 . 1 1 53 53 GLU C C 13 177.266 0.10 2 1 . . . . 53 E C . 19110 1 543 . 1 1 53 53 GLU CA C 13 58.609 0.10 4 1 . . . . 53 E CA . 19110 1 544 . 1 1 53 53 GLU CB C 13 27.505 0.10 2 1 . . . . 53 E CB . 19110 1 545 . 1 1 53 53 GLU CG C 13 35.424 0.10 1 1 . . . . 53 E CG . 19110 1 546 . 1 1 53 53 GLU N N 15 119.331 0.10 8 1 . . . . 53 E N . 19110 1 547 . 1 1 54 54 GLU H H 1 7.633 0.05 5 1 . . . . 54 E H . 19110 1 548 . 1 1 54 54 GLU HA H 1 4.173 0.05 3 1 . . . . 54 E HA . 19110 1 549 . 1 1 54 54 GLU HB2 H 1 2.088 0.05 1 2 . . . . 54 E HB2 . 19110 1 550 . 1 1 54 54 GLU HB3 H 1 1.859 0.05 1 2 . . . . 54 E HB3 . 19110 1 551 . 1 1 54 54 GLU C C 13 176.839 0.10 2 1 . . . . 54 E C . 19110 1 552 . 1 1 54 54 GLU CA C 13 56.820 0.10 2 1 . . . . 54 E CA . 19110 1 553 . 1 1 54 54 GLU CB C 13 30.104 0.10 2 1 . . . . 54 E CB . 19110 1 554 . 1 1 54 54 GLU CG C 13 36.959 0.10 1 1 . . . . 54 E CG . 19110 1 555 . 1 1 54 54 GLU N N 15 119.581 0.10 5 1 . . . . 54 E N . 19110 1 556 . 1 1 55 55 ILE H H 1 7.271 0.05 11 1 . . . . 55 I H . 19110 1 557 . 1 1 55 55 ILE HA H 1 3.621 0.05 5 1 . . . . 55 I HA . 19110 1 558 . 1 1 55 55 ILE HB H 1 1.508 0.05 2 1 . . . . 55 I HB . 19110 1 559 . 1 1 55 55 ILE HG12 H 1 1.195 0.05 2 2 . . . . 55 I HG12 . 19110 1 560 . 1 1 55 55 ILE HG13 H 1 0.500 0.05 2 1 . . . . 55 I HG13 . 19110 1 561 . 1 1 55 55 ILE HD11 H 1 0.327 0.05 2 1 . . . . 55 I HD11 . 19110 1 562 . 1 1 55 55 ILE HD12 H 1 0.327 0.05 2 1 . . . . 55 I HD12 . 19110 1 563 . 1 1 55 55 ILE HD13 H 1 0.327 0.05 2 1 . . . . 55 I HD13 . 19110 1 564 . 1 1 55 55 ILE C C 13 176.149 0.10 2 1 . . . . 55 I C . 19110 1 565 . 1 1 55 55 ILE CA C 13 62.808 0.10 6 1 . . . . 55 I CA . 19110 1 566 . 1 1 55 55 ILE CB C 13 38.303 0.10 2 1 . . . . 55 I CB . 19110 1 567 . 1 1 55 55 ILE CG1 C 13 27.024 0.10 4 1 . . . . 55 I CG1 . 19110 1 568 . 1 1 55 55 ILE CG2 C 13 17.058 0.10 2 1 . . . . 55 I CG2 . 19110 1 569 . 1 1 55 55 ILE CD1 C 13 13.214 0.10 3 1 . . . . 55 I CD1 . 19110 1 570 . 1 1 55 55 ILE N N 15 120.571 0.10 12 1 . . . . 55 I N . 19110 1 571 . 1 1 56 56 GLY H H 1 7.653 0.05 7 1 . . . . 56 G H . 19110 1 572 . 1 1 56 56 GLY HA2 H 1 4.197 0.05 2 2 . . . . 56 G HA2 . 19110 1 573 . 1 1 56 56 GLY HA3 H 1 3.243 0.05 3 2 . . . . 56 G HA3 . 19110 1 574 . 1 1 56 56 GLY C C 13 173.684 0.10 2 1 . . . . 56 G C . 19110 1 575 . 1 1 56 56 GLY CA C 13 46.310 0.10 3 1 . . . . 56 G CA . 19110 1 576 . 1 1 56 56 GLY N N 15 108.719 0.10 7 1 . . . . 56 G N . 19110 1 577 . 1 1 57 57 TRP H H 1 8.106 0.05 5 1 . . . . 57 W H . 19110 1 578 . 1 1 57 57 TRP HA H 1 3.341 0.05 3 1 . . . . 57 W HA . 19110 1 579 . 1 1 57 57 TRP HB2 H 1 2.827 0.05 1 2 . . . . 57 W HB2 . 19110 1 580 . 1 1 57 57 TRP HD1 H 1 7.234 0.05 1 1 . . . . 57 W HD1 . 19110 1 581 . 1 1 57 57 TRP HE1 H 1 10.063 0.05 1 1 . . . . 57 W HE1 . 19110 1 582 . 1 1 57 57 TRP HZ2 H 1 7.377 0.05 1 1 . . . . 57 W HZ2 . 19110 1 583 . 1 1 57 57 TRP HZ3 H 1 7.336 0.05 1 1 . . . . 57 W HZ3 . 19110 1 584 . 1 1 57 57 TRP HH2 H 1 7.029 0.05 1 1 . . . . 57 W HH2 . 19110 1 585 . 1 1 57 57 TRP C C 13 174.748 0.10 2 1 . . . . 57 W C . 19110 1 586 . 1 1 57 57 TRP CA C 13 57.972 0.10 3 1 . . . . 57 W CA . 19110 1 587 . 1 1 57 57 TRP CB C 13 30.487 0.10 2 1 . . . . 57 W CB . 19110 1 588 . 1 1 57 57 TRP CD1 C 13 124.724 0.10 1 1 . . . . 57 W CD1 . 19110 1 589 . 1 1 57 57 TRP CZ2 C 13 114.679 0.10 1 1 . . . . 57 W CZ2 . 19110 1 590 . 1 1 57 57 TRP CZ3 C 13 114.576 0.10 1 1 . . . . 57 W CZ3 . 19110 1 591 . 1 1 57 57 TRP CH2 C 13 119.922 0.10 1 1 . . . . 57 W CH2 . 19110 1 592 . 1 1 57 57 TRP N N 15 124.791 0.10 6 1 . . . . 57 W N . 19110 1 593 . 1 1 57 57 TRP NE1 N 15 129.134 0.10 6 1 . . . . 57 W NE1 . 19110 1 594 . 1 1 58 58 LEU H H 1 8.229 0.05 4 1 . . . . 58 L H . 19110 1 595 . 1 1 58 58 LEU HA H 1 4.216 0.05 4 1 . . . . 58 L HA . 19110 1 596 . 1 1 58 58 LEU HB2 H 1 0.622 0.05 2 2 . . . . 58 L HB2 . 19110 1 597 . 1 1 58 58 LEU HG H 1 1.046 0.05 1 1 . . . . 58 L HG . 19110 1 598 . 1 1 58 58 LEU HD11 H 1 0.500 0.05 1 2 . . . . 58 L HD11 . 19110 1 599 . 1 1 58 58 LEU HD12 H 1 0.500 0.05 1 2 . . . . 58 L HD12 . 19110 1 600 . 1 1 58 58 LEU HD13 H 1 0.500 0.05 1 2 . . . . 58 L HD13 . 19110 1 601 . 1 1 58 58 LEU HD21 H 1 0.149 0.05 2 2 . . . . 58 L HD21 . 19110 1 602 . 1 1 58 58 LEU HD22 H 1 0.149 0.05 2 2 . . . . 58 L HD22 . 19110 1 603 . 1 1 58 58 LEU HD23 H 1 0.149 0.05 2 2 . . . . 58 L HD23 . 19110 1 604 . 1 1 58 58 LEU C C 13 173.620 0.10 2 1 . . . . 58 L C . 19110 1 605 . 1 1 58 58 LEU CA C 13 53.625 0.10 4 1 . . . . 58 L CA . 19110 1 606 . 1 1 58 58 LEU CB C 13 45.185 0.10 2 1 . . . . 58 L CB . 19110 1 607 . 1 1 58 58 LEU CG C 13 27.829 0.10 1 1 . . . . 58 L CG . 19110 1 608 . 1 1 58 58 LEU CD1 C 13 25.523 0.10 2 2 . . . . 58 L CD1 . 19110 1 609 . 1 1 58 58 LEU CD2 C 13 25.672 0.10 2 2 . . . . 58 L CD2 . 19110 1 610 . 1 1 59 59 ASN H H 1 7.838 0.05 6 1 . . . . 59 N H . 19110 1 611 . 1 1 59 59 ASN HA H 1 5.321 0.05 3 1 . . . . 59 N HA . 19110 1 612 . 1 1 59 59 ASN HB2 H 1 2.724 0.05 1 2 . . . . 59 N HB2 . 19110 1 613 . 1 1 59 59 ASN HB3 H 1 2.494 0.05 2 2 . . . . 59 N HB3 . 19110 1 614 . 1 1 59 59 ASN HD21 H 1 7.530 0.05 2 2 . . . . 59 N HD21 . 19110 1 615 . 1 1 59 59 ASN HD22 H 1 6.798 0.05 2 2 . . . . 59 N HD22 . 19110 1 616 . 1 1 59 59 ASN C C 13 175.137 0.10 2 1 . . . . 59 N C . 19110 1 617 . 1 1 59 59 ASN CA C 13 53.034 0.10 4 1 . . . . 59 N CA . 19110 1 618 . 1 1 59 59 ASN CB C 13 42.747 0.10 2 1 . . . . 59 N CB . 19110 1 619 . 1 1 59 59 ASN N N 15 117.243 0.10 7 1 . . . . 59 N N . 19110 1 620 . 1 1 59 59 ASN ND2 N 15 112.696 0.10 7 1 . . . . 59 ND2 ND2 . 19110 1 621 . 1 1 60 60 GLY H H 1 8.900 0.05 7 1 . . . . 60 G H . 19110 1 622 . 1 1 60 60 GLY HA2 H 1 4.519 0.05 2 2 . . . . 60 G HA2 . 19110 1 623 . 1 1 60 60 GLY HA3 H 1 4.235 0.05 1 2 . . . . 60 G HA3 . 19110 1 624 . 1 1 60 60 GLY C C 13 169.4 0.10 1 1 . . . . 60 G C . 19110 1 625 . 1 1 60 60 GLY CA C 13 46.775 0.10 2 1 . . . . 60 G CA . 19110 1 626 . 1 1 60 60 GLY N N 15 111.491 0.10 8 1 . . . . 60 G N . 19110 1 627 . 1 1 61 61 TYR H H 1 8.780 0.05 6 1 . . . . 61 Y H . 19110 1 628 . 1 1 61 61 TYR HA H 1 4.772 0.05 4 1 . . . . 61 Y HA . 19110 1 629 . 1 1 61 61 TYR HB2 H 1 2.941 0.05 3 2 . . . . 61 Y HB2 . 19110 1 630 . 1 1 61 61 TYR HD2 H 1 6.800 0.05 2 3 . . . . 61 Y HD2 . 19110 1 631 . 1 1 61 61 TYR HE2 H 1 6.646 0.05 2 3 . . . . 61 Y HE2 . 19110 1 632 . 1 1 61 61 TYR C C 13 173.615 0.10 2 1 . . . . 61 Y C . 19110 1 633 . 1 1 61 61 TYR CA C 13 56.039 0.10 4 1 . . . . 61 Y CA . 19110 1 634 . 1 1 61 61 TYR CB C 13 41.902 0.10 4 1 . . . . 61 Y CB . 19110 1 635 . 1 1 61 61 TYR CD2 C 13 132.887 0.10 1 3 . . . . 61 Y CD2 . 19110 1 636 . 1 1 61 61 TYR CE2 C 13 118.378 0.10 1 3 . . . . 61 Y CE2 . 19110 1 637 . 1 1 61 61 TYR N N 15 120.745 0.10 6 1 . . . . 61 Y N . 19110 1 638 . 1 1 62 62 ASN H H 1 9.046 0.05 5 1 . . . . 62 N H . 19110 1 639 . 1 1 62 62 ASN HA H 1 4.647 0.05 2 1 . . . . 62 N HA . 19110 1 640 . 1 1 62 62 ASN HB2 H 1 3.327 0.05 2 2 . . . . 62 N HB2 . 19110 1 641 . 1 1 62 62 ASN HB3 H 1 1.976 0.05 2 2 . . . . 62 N HB3 . 19110 1 642 . 1 1 62 62 ASN HD21 H 1 7.580 0.05 2 2 . . . . 62 N HD21 . 19110 1 643 . 1 1 62 62 ASN HD22 H 1 6.882 0.05 2 2 . . . . 62 N HD22 . 19110 1 644 . 1 1 62 62 ASN C C 13 174.005 0.10 2 1 . . . . 62 N C . 19110 1 645 . 1 1 62 62 ASN CA C 13 52.555 0.10 4 1 . . . . 62 N CA . 19110 1 646 . 1 1 62 62 ASN CB C 13 39.130 0.10 1 1 . . . . 62 N CB . 19110 1 647 . 1 1 62 62 ASN N N 15 126.440 0.10 6 1 . . . . 62 N N . 19110 1 648 . 1 1 62 62 ASN ND2 N 15 112.979 0.10 6 1 . . . . 62 ND2 ND2 . 19110 1 649 . 1 1 63 63 GLU H H 1 9.318 0.05 5 1 . . . . 63 E H . 19110 1 650 . 1 1 63 63 GLU HA H 1 3.771 0.05 2 1 . . . . 63 E HA . 19110 1 651 . 1 1 63 63 GLU HB2 H 1 2.134 0.05 1 2 . . . . 63 E HB2 . 19110 1 652 . 1 1 63 63 GLU HB3 H 1 1.775 0.05 1 2 . . . . 63 E HB3 . 19110 1 653 . 1 1 63 63 GLU C C 13 178.774 0.10 1 1 . . . . 63 E C . 19110 1 654 . 1 1 63 63 GLU CA C 13 55.417 0.10 2 1 . . . . 63 E CA . 19110 1 655 . 1 1 63 63 GLU CB C 13 29.409 0.10 2 1 . . . . 63 E CB . 19110 1 656 . 1 1 63 63 GLU CG C 13 35.253 0.10 1 1 . . . . 63 E CG . 19110 1 657 . 1 1 63 63 GLU N N 15 125.706 0.10 6 1 . . . . 63 E N . 19110 1 658 . 1 1 64 64 THR H H 1 8.225 0.05 5 1 . . . . 64 T H . 19110 1 659 . 1 1 64 64 THR HA H 1 3.971 0.05 3 1 . . . . 64 T HA . 19110 1 660 . 1 1 64 64 THR HB H 1 4.196 0.05 2 1 . . . . 64 T HB . 19110 1 661 . 1 1 64 64 THR HG21 H 1 1.244 0.05 2 1 . . . . 64 T HG21 . 19110 1 662 . 1 1 64 64 THR HG22 H 1 1.244 0.05 2 1 . . . . 64 T HG22 . 19110 1 663 . 1 1 64 64 THR HG23 H 1 1.244 0.05 2 1 . . . . 64 T HG23 . 19110 1 664 . 1 1 64 64 THR C C 13 176.048 0.10 2 1 . . . . 64 T C . 19110 1 665 . 1 1 64 64 THR CA C 13 66.095 0.10 3 1 . . . . 64 T CA . 19110 1 666 . 1 1 64 64 THR CB C 13 67.871 0.10 3 1 . . . . 64 T CB . 19110 1 667 . 1 1 64 64 THR CG2 C 13 23.056 0.10 1 1 . . . . 64 T CG2 . 19110 1 668 . 1 1 64 64 THR N N 15 116.161 0.10 6 1 . . . . 64 T N . 19110 1 669 . 1 1 65 65 THR H H 1 7.336 0.05 7 1 . . . . 65 T H . 19110 1 670 . 1 1 65 65 THR HA H 1 4.277 0.05 6 1 . . . . 65 T HA . 19110 1 671 . 1 1 65 65 THR HB H 1 4.297 0.05 1 1 . . . . 65 T HB . 19110 1 672 . 1 1 65 65 THR HG21 H 1 1.117 0.05 2 1 . . . . 65 T HG21 . 19110 1 673 . 1 1 65 65 THR HG22 H 1 1.117 0.05 2 1 . . . . 65 T HG22 . 19110 1 674 . 1 1 65 65 THR HG23 H 1 1.117 0.05 2 1 . . . . 65 T HG23 . 19110 1 675 . 1 1 65 65 THR C C 13 176.282 0.10 2 1 . . . . 65 T C . 19110 1 676 . 1 1 65 65 THR CA C 13 61.714 0.10 5 1 . . . . 65 T CA . 19110 1 677 . 1 1 65 65 THR CB C 13 70.461 0.10 3 1 . . . . 65 T CB . 19110 1 678 . 1 1 65 65 THR CG2 C 13 21.750 0.10 3 1 . . . . 65 T CG2 . 19110 1 679 . 1 1 65 65 THR N N 15 109.154 0.10 7 1 . . . . 65 T N . 19110 1 680 . 1 1 66 66 GLY H H 1 8.667 0.05 8 1 . . . . 66 G H . 19110 1 681 . 1 1 66 66 GLY HA2 H 1 4.130 0.05 4 2 . . . . 66 G HA2 . 19110 1 682 . 1 1 66 66 GLY HA3 H 1 3.746 0.05 4 2 . . . . 66 G HA3 . 19110 1 683 . 1 1 66 66 GLY C C 13 173.930 0.10 1 1 . . . . 66 G C . 19110 1 684 . 1 1 66 66 GLY CA C 13 45.686 0.10 2 1 . . . . 66 G CA . 19110 1 685 . 1 1 66 66 GLY N N 15 112.516 0.10 9 1 . . . . 66 G N . 19110 1 686 . 1 1 67 67 GLU H H 1 7.098 0.05 7 1 . . . . 67 E H . 19110 1 687 . 1 1 67 67 GLU HA H 1 4.536 0.05 2 1 . . . . 67 E HA . 19110 1 688 . 1 1 67 67 GLU HB2 H 1 2.056 0.05 2 2 . . . . 67 E HB2 . 19110 1 689 . 1 1 67 67 GLU HB3 H 1 1.869 0.05 2 2 . . . . 67 E HB3 . 19110 1 690 . 1 1 67 67 GLU C C 13 173.658 0.10 2 1 . . . . 67 E C . 19110 1 691 . 1 1 67 67 GLU CA C 13 55.868 0.10 3 1 . . . . 67 E CA . 19110 1 692 . 1 1 67 67 GLU CB C 13 32.023 0.10 2 1 . . . . 67 E CB . 19110 1 693 . 1 1 67 67 GLU CG C 13 36.701 0.10 1 1 . . . . 67 E CG . 19110 1 694 . 1 1 67 67 GLU N N 15 118.572 0.10 8 1 . . . . 67 E N . 19110 1 695 . 1 1 68 68 ARG H H 1 8.617 0.05 4 1 . . . . 68 R H . 19110 1 696 . 1 1 68 68 ARG HA H 1 5.462 0.05 4 1 . . . . 68 R HA . 19110 1 697 . 1 1 68 68 ARG HB2 H 1 1.843 0.05 2 2 . . . . 68 R HB2 . 19110 1 698 . 1 1 68 68 ARG HG2 H 1 1.618 0.05 3 2 . . . . 68 R HG2 . 19110 1 699 . 1 1 68 68 ARG HD2 H 1 3.200 0.05 1 2 . . . . 68 R HD2 . 19110 1 700 . 1 1 68 68 ARG HE H 1 7.333 0.05 4 1 . . . . 68 R HE . 19110 1 701 . 1 1 68 68 ARG C C 13 175.043 0.10 2 1 . . . . 68 R C . 19110 1 702 . 1 1 68 68 ARG CA C 13 54.207 0.10 4 1 . . . . 68 R CA . 19110 1 703 . 1 1 68 68 ARG CB C 13 34.198 0.10 2 1 . . . . 68 R CB . 19110 1 704 . 1 1 68 68 ARG CG C 13 27.632 0.10 1 1 . . . . 68 R CG . 19110 1 705 . 1 1 68 68 ARG CD C 13 43.512 0.10 1 1 . . . . 68 R CD . 19110 1 706 . 1 1 68 68 ARG N N 15 120.339 0.10 5 1 . . . . 68 R N . 19110 1 707 . 1 1 68 68 ARG NE N 15 84.13 10.10 4 1 . . . . 68 R NE . 19110 1 708 . 1 1 69 69 GLY H H 1 8.861 0.05 5 1 . . . . 69 G H . 19110 1 709 . 1 1 69 69 GLY HA2 H 1 4.322 0.05 2 2 . . . . 69 G HA2 . 19110 1 710 . 1 1 69 69 GLY HA3 H 1 4.002 0.05 2 2 . . . . 69 G HA3 . 19110 1 711 . 1 1 69 69 GLY C C 13 170.987 0.10 1 1 . . . . 69 G C . 19110 1 712 . 1 1 69 69 GLY CA C 13 45.901 0.10 2 1 . . . . 69 G CA . 19110 1 713 . 1 1 69 69 GLY N N 15 111.702 0.10 6 1 . . . . 69 G N . 19110 1 714 . 1 1 70 70 ASP H H 1 8.467 0.05 5 1 . . . . 70 D H . 19110 1 715 . 1 1 70 70 ASP HA H 1 5.849 0.05 2 1 . . . . 70 D HA . 19110 1 716 . 1 1 70 70 ASP HB2 H 1 2.510 0.05 2 2 . . . . 70 D HB2 . 19110 1 717 . 1 1 70 70 ASP C C 13 175.786 0.10 2 1 . . . . 70 D C . 19110 1 718 . 1 1 70 70 ASP CA C 13 53.802 0.10 4 1 . . . . 70 D CA . 19110 1 719 . 1 1 70 70 ASP CB C 13 42.076 0.10 2 1 . . . . 70 D CB . 19110 1 720 . 1 1 70 70 ASP N N 15 120.910 0.10 6 1 . . . . 70 D N . 19110 1 721 . 1 1 71 71 PHE H H 1 8.918 0.05 6 1 . . . . 71 F H . 19110 1 722 . 1 1 71 71 PHE HA H 1 4.964 0.05 3 1 . . . . 71 F HA . 19110 1 723 . 1 1 71 71 PHE HB2 H 1 2.974 0.05 2 2 . . . . 71 F HB2 . 19110 1 724 . 1 1 71 71 PHE HB3 H 1 2.505 0.05 1 2 . . . . 71 F HB3 . 19110 1 725 . 1 1 71 71 PHE HE2 H 1 6.684 0.05 2 3 . . . . 71 F HE2 . 19110 1 726 . 1 1 71 71 PHE C C 13 171.100 0.10 2 1 . . . . 71 F C . 19110 1 727 . 1 1 71 71 PHE CA C 13 54.627 0.10 3 1 . . . . 71 F CA . 19110 1 728 . 1 1 71 71 PHE CB C 13 38.924 0.10 2 1 . . . . 71 F CB . 19110 1 729 . 1 1 71 71 PHE N N 15 113.684 0.10 7 1 . . . . 71 F N . 19110 1 730 . 1 1 72 72 PRO HA H 1 3.383 0.05 1 1 . . . . 72 P HA . 19110 1 731 . 1 1 72 72 PRO HB2 H 1 1.242 0.05 2 2 . . . . 72 P HB2 . 19110 1 732 . 1 1 72 72 PRO HB3 H 1 0.766 0.05 2 2 . . . . 72 P HB3 . 19110 1 733 . 1 1 72 72 PRO HG2 H 1 0.229 0.05 2 2 . . . . 72 P HG2 . 19110 1 734 . 1 1 72 72 PRO HG3 H 1 0.229 0.05 2 2 . . . . 72 P HG3 . 19110 1 735 . 1 1 72 72 PRO HD2 H 1 3.537 0.05 2 2 . . . . 72 P HD2 . 19110 1 736 . 1 1 72 72 PRO HD3 H 1 2.595 0.05 2 2 . . . . 72 P HD3 . 19110 1 737 . 1 1 72 72 PRO CA C 13 61.65 0.10 1 1 . . . . 72 P CA . 19110 1 738 . 1 1 72 72 PRO CB C 13 30.70 0.10 1 1 . . . . 72 P CB . 19110 1 739 . 1 1 72 72 PRO CG C 13 26.94 0.10 1 1 . . . . 72 P CG . 19110 1 740 . 1 1 72 72 PRO CD C 13 49.91 0.10 1 1 . . . . 72 P CD . 19110 1 741 . 1 1 72 72 PRO N N 15 135.125 0.10 1 1 . . . . 72 P N . 19110 1 742 . 1 1 73 73 GLY H H 1 7.927 0.05 5 1 . . . . 73 G H . 19110 1 743 . 1 1 73 73 GLY HA2 H 1 3.679 0.05 2 2 . . . . 73 G HA2 . 19110 1 744 . 1 1 73 73 GLY HA3 H 1 3.306 0.05 1 2 . . . . 73 G HA3 . 19110 1 745 . 1 1 73 73 GLY C C 13 174.394 0.10 2 1 . . . . 73 G C . 19110 1 746 . 1 1 73 73 GLY CA C 13 46.622 0.10 3 1 . . . . 73 G CA . 19110 1 747 . 1 1 73 73 GLY N N 15 112.162 0.10 5 1 . . . . 73 G N . 19110 1 748 . 1 1 74 74 THR H H 1 7.272 0.05 4 1 . . . . 74 T H . 19110 1 749 . 1 1 74 74 THR HA H 1 3.964 0.05 4 1 . . . . 74 T HA . 19110 1 750 . 1 1 74 74 THR HB H 1 4.269 0.05 1 1 . . . . 74 T HB . 19110 1 751 . 1 1 74 74 THR C C 13 175.582 0.10 2 1 . . . . 74 T C . 19110 1 752 . 1 1 74 74 THR CA C 13 62.873 0.10 4 1 . . . . 74 T CA . 19110 1 753 . 1 1 74 74 THR CB C 13 69.038 0.10 2 1 . . . . 74 T CB . 19110 1 754 . 1 1 74 74 THR CG2 C 13 22.987 0.10 1 1 . . . . 74 T CG2 . 19110 1 755 . 1 1 74 74 THR N N 15 104.114 0.10 4 1 . . . . 74 T N . 19110 1 756 . 1 1 75 75 TYR H H 1 7.474 0.05 7 1 . . . . 75 Y H . 19110 1 757 . 1 1 75 75 TYR HA H 1 4.674 0.05 3 1 . . . . 75 Y HA . 19110 1 758 . 1 1 75 75 TYR HB2 H 1 3.348 0.05 2 2 . . . . 75 Y HB2 . 19110 1 759 . 1 1 75 75 TYR HB3 H 1 2.852 0.05 2 2 . . . . 75 Y HB3 . 19110 1 760 . 1 1 75 75 TYR C C 13 174.888 0.10 2 1 . . . . 75 Y C . 19110 1 761 . 1 1 75 75 TYR CA C 13 58.172 0.10 4 1 . . . . 75 Y CA . 19110 1 762 . 1 1 75 75 TYR CB C 13 39.056 0.10 2 1 . . . . 75 Y CB . 19110 1 763 . 1 1 75 75 TYR N N 15 119.446 0.10 8 1 . . . . 75 Y N . 19110 1 764 . 1 1 76 76 VAL H H 1 7.279 0.05 4 1 . . . . 76 V H . 19110 1 765 . 1 1 76 76 VAL HA H 1 5.458 0.05 5 1 . . . . 76 V HA . 19110 1 766 . 1 1 76 76 VAL HB H 1 2.136 0.05 2 1 . . . . 76 V HB . 19110 1 767 . 1 1 76 76 VAL HG11 H 1 0.687 0.05 3 2 . . . . 76 V HG11 . 19110 1 768 . 1 1 76 76 VAL HG12 H 1 0.687 0.05 3 2 . . . . 76 V HG12 . 19110 1 769 . 1 1 76 76 VAL HG13 H 1 0.687 0.05 3 2 . . . . 76 V HG13 . 19110 1 770 . 1 1 76 76 VAL HG21 H 1 0.768 0.05 2 2 . . . . 76 V HG21 . 19110 1 771 . 1 1 76 76 VAL HG22 H 1 0.768 0.05 2 2 . . . . 76 V HG22 . 19110 1 772 . 1 1 76 76 VAL HG23 H 1 0.768 0.05 2 2 . . . . 76 V HG23 . 19110 1 773 . 1 1 76 76 VAL C C 13 172.972 0.10 2 1 . . . . 76 V C . 19110 1 774 . 1 1 76 76 VAL CA C 13 58.747 0.10 4 1 . . . . 76 V CA . 19110 1 775 . 1 1 76 76 VAL CB C 13 36.509 0.10 2 1 . . . . 76 V CB . 19110 1 776 . 1 1 76 76 VAL CG1 C 13 21.001 0.10 5 2 . . . . 76 V CG1 . 19110 1 777 . 1 1 76 76 VAL CG2 C 13 19.218 0.10 4 2 . . . . 76 V CG2 . 19110 1 778 . 1 1 76 76 VAL N N 15 108.946 0.10 5 1 . . . . 76 V N . 19110 1 779 . 1 1 77 77 GLU H H 1 8.759 0.05 7 1 . . . . 77 E H . 19110 1 780 . 1 1 77 77 GLU HA H 1 5.041 0.05 3 1 . . . . 77 E HA . 19110 1 781 . 1 1 77 77 GLU HB2 H 1 2.120 0.05 3 2 . . . . 77 E HB2 . 19110 1 782 . 1 1 77 77 GLU HB3 H 1 1.940 0.05 1 2 . . . . 77 E HB3 . 19110 1 783 . 1 1 77 77 GLU C C 13 175.577 0.10 2 1 . . . . 77 E C . 19110 1 784 . 1 1 77 77 GLU CA C 13 53.169 0.10 4 1 . . . . 77 E CA . 19110 1 785 . 1 1 77 77 GLU CB C 13 33.054 0.10 2 1 . . . . 77 E CB . 19110 1 786 . 1 1 77 77 GLU CG C 13 35.210 0.10 1 1 . . . . 77 E CG . 19110 1 787 . 1 1 77 77 GLU N N 15 115.511 0.10 8 1 . . . . 77 E N . 19110 1 788 . 1 1 78 78 TYR H H 1 9.421 0.05 7 1 . . . . 78 Y H . 19110 1 789 . 1 1 78 78 TYR HA H 1 4.395 0.05 2 1 . . . . 78 Y HA . 19110 1 790 . 1 1 78 78 TYR HB2 H 1 3.083 0.05 2 2 . . . . 78 Y HB2 . 19110 1 791 . 1 1 78 78 TYR HB3 H 1 2.903 0.05 1 2 . . . . 78 Y HB3 . 19110 1 792 . 1 1 78 78 TYR HD2 H 1 6.622 0.05 1 3 . . . . 78 Y HD2 . 19110 1 793 . 1 1 78 78 TYR HE2 H 1 6.537 0.05 2 3 . . . . 78 Y HE2 . 19110 1 794 . 1 1 78 78 TYR C C 13 175.916 0.10 2 1 . . . . 78 Y C . 19110 1 795 . 1 1 78 78 TYR CA C 13 58.748 0.10 3 1 . . . . 78 Y CA . 19110 1 796 . 1 1 78 78 TYR CB C 13 39.159 0.10 4 1 . . . . 78 Y CB . 19110 1 797 . 1 1 78 78 TYR CE2 C 13 118.393 0.10 1 3 . . . . 78 Y CE2 . 19110 1 798 . 1 1 78 78 TYR N N 15 125.584 0.10 8 1 . . . . 78 Y N . 19110 1 799 . 1 1 79 79 ILE H H 1 8.333 0.05 5 1 . . . . 79 I H . 19110 1 800 . 1 1 79 79 ILE HA H 1 4.260 0.05 2 1 . . . . 79 I HA . 19110 1 801 . 1 1 79 79 ILE HB H 1 1.682 0.05 1 1 . . . . 79 I HB . 19110 1 802 . 1 1 79 79 ILE HG12 H 1 0.676 0.05 1 1 . . . . 79 I HG12 . 19110 1 803 . 1 1 79 79 ILE HG13 H 1 0.676 0.05 1 1 . . . . 79 I HG13 . 19110 1 804 . 1 1 79 79 ILE HD11 H 1 0.601 0.05 1 1 . . . . 79 I HD11 . 19110 1 805 . 1 1 79 79 ILE HD12 H 1 0.601 0.05 1 1 . . . . 79 I HD12 . 19110 1 806 . 1 1 79 79 ILE HD13 H 1 0.601 0.05 1 1 . . . . 79 I HD13 . 19110 1 807 . 1 1 79 79 ILE C C 13 175.297 0.10 2 1 . . . . 79 I C . 19110 1 808 . 1 1 79 79 ILE CA C 13 61.096 0.10 3 1 . . . . 79 I CA . 19110 1 809 . 1 1 79 79 ILE CB C 13 39.190 0.10 1 1 . . . . 79 I CB . 19110 1 810 . 1 1 79 79 ILE CG2 C 13 17.848 0.10 3 1 . . . . 79 I CG2 . 19110 1 811 . 1 1 79 79 ILE CD1 C 13 13.794 0.10 3 1 . . . . 79 I CD1 . 19110 1 812 . 1 1 79 79 ILE N N 15 122.158 0.10 6 1 . . . . 79 I N . 19110 1 813 . 1 1 80 80 GLY H H 1 8.861 0.05 1 1 . . . . 80 G H . 19110 1 814 . 1 1 80 80 GLY HA2 H 1 3.385 0.05 2 2 . . . . 80 G HA2 . 19110 1 815 . 1 1 80 80 GLY HA3 H 1 4.252 0.05 2 2 . . . . 80 G HA3 . 19110 1 816 . 1 1 80 80 GLY C C 13 171.094 0.10 2 1 . . . . 80 G C . 19110 1 817 . 1 1 80 80 GLY CA C 13 45.412 0.10 3 1 . . . . 80 G CA . 19110 1 818 . 1 1 80 80 GLY N N 15 111.700 0.10 1 1 . . . . 80 G N . 19110 1 819 . 1 1 81 81 ARG H H 1 8.335 0.05 5 1 . . . . 81 R H . 19110 1 820 . 1 1 81 81 ARG HA H 1 4.883 0.05 2 1 . . . . 81 R HA . 19110 1 821 . 1 1 81 81 ARG HB2 H 1 1.860 0.05 1 2 . . . . 81 R HB2 . 19110 1 822 . 1 1 81 81 ARG HB3 H 1 1.702 0.05 2 2 . . . . 81 R HB3 . 19110 1 823 . 1 1 81 81 ARG HD2 H 1 3.194 0.05 2 2 . . . . 81 R HD2 . 19110 1 824 . 1 1 81 81 ARG C C 13 176.750 0.10 2 1 . . . . 81 R C . 19110 1 825 . 1 1 81 81 ARG CA C 13 54.990 0.10 4 1 . . . . 81 R CA . 19110 1 826 . 1 1 81 81 ARG CB C 13 32.034 0.10 2 1 . . . . 81 R CB . 19110 1 827 . 1 1 81 81 ARG CG C 13 24.419 0.10 2 1 . . . . 81 R CG . 19110 1 828 . 1 1 81 81 ARG N N 15 117.249 0.10 6 1 . . . . 81 R N . 19110 1 829 . 1 1 82 82 LYS H H 1 8.323 0.05 5 1 . . . . 82 K H . 19110 1 830 . 1 1 82 82 LYS HA H 1 4.207 0.05 2 1 . . . . 82 K HA . 19110 1 831 . 1 1 82 82 LYS HB2 H 1 1.543 0.05 1 2 . . . . 82 K HB2 . 19110 1 832 . 1 1 82 82 LYS HB3 H 1 1.299 0.05 1 2 . . . . 82 K HB3 . 19110 1 833 . 1 1 82 82 LYS C C 13 174.977 0.10 2 1 . . . . 82 K C . 19110 1 834 . 1 1 82 82 LYS CA C 13 55.810 0.10 4 1 . . . . 82 K CA . 19110 1 835 . 1 1 82 82 LYS CB C 13 34.670 0.10 2 1 . . . . 82 K CB . 19110 1 836 . 1 1 82 82 LYS N N 15 122.643 0.10 6 1 . . . . 82 K N . 19110 1 837 . 1 1 83 83 LYS H H 1 8.543 0.05 8 1 . . . . 83 K H . 19110 1 838 . 1 1 83 83 LYS HA H 1 4.395 0.05 1 1 . . . . 83 K HA . 19110 1 839 . 1 1 83 83 LYS HB2 H 1 1.697 0.05 3 2 . . . . 83 K HB2 . 19110 1 840 . 1 1 83 83 LYS HB3 H 1 1.373 0.05 1 2 . . . . 83 K HB3 . 19110 1 841 . 1 1 83 83 LYS C C 13 176.133 0.10 2 1 . . . . 83 K C . 19110 1 842 . 1 1 83 83 LYS CA C 13 56.300 0.10 3 1 . . . . 83 K CA . 19110 1 843 . 1 1 83 83 LYS CB C 13 32.966 0.10 2 1 . . . . 83 K CB . 19110 1 844 . 1 1 83 83 LYS CG C 13 24.628 0.10 1 1 . . . . 83 K CG . 19110 1 845 . 1 1 83 83 LYS CD C 13 27.289 0.10 1 1 . . . . 83 K CD . 19110 1 846 . 1 1 83 83 LYS N N 15 127.110 0.10 9 1 . . . . 83 K N . 19110 1 847 . 1 1 84 84 ILE H H 1 8.352 0.05 4 1 . . . . 84 I H . 19110 1 848 . 1 1 84 84 ILE HA H 1 4.143 0.05 4 1 . . . . 84 I HA . 19110 1 849 . 1 1 84 84 ILE HB H 1 1.772 0.05 1 1 . . . . 84 I HB . 19110 1 850 . 1 1 84 84 ILE HG12 H 1 0.816 0.05 1 1 . . . . 84 I HG12 . 19110 1 851 . 1 1 84 84 ILE HG13 H 1 0.816 0.05 1 1 . . . . 84 I HG13 . 19110 1 852 . 1 1 84 84 ILE HD11 H 1 0.733 0.05 1 1 . . . . 84 I HD11 . 19110 1 853 . 1 1 84 84 ILE HD12 H 1 0.733 0.05 1 1 . . . . 84 I HD12 . 19110 1 854 . 1 1 84 84 ILE HD13 H 1 0.733 0.05 1 1 . . . . 84 I HD13 . 19110 1 855 . 1 1 84 84 ILE C C 13 174.883 0.10 2 1 . . . . 84 I C . 19110 1 856 . 1 1 84 84 ILE CA C 13 61.050 0.10 4 1 . . . . 84 I CA . 19110 1 857 . 1 1 84 84 ILE CB C 13 38.674 0.10 2 1 . . . . 84 I CB . 19110 1 858 . 1 1 84 84 ILE CG2 C 13 17.527 0.10 4 1 . . . . 84 I CG2 . 19110 1 859 . 1 1 84 84 ILE CD1 C 13 13.021 0.10 3 1 . . . . 84 I CD1 . 19110 1 860 . 1 1 84 84 ILE N N 15 124.086 0.10 5 1 . . . . 84 I N . 19110 1 861 . 1 1 85 85 SER H H 1 7.922 0.05 6 1 . . . . 85 S H . 19110 1 862 . 1 1 85 85 SER HA H 1 4.587 0.05 1 1 . . . . 85 S HA . 19110 1 863 . 1 1 85 85 SER HB2 H 1 3.640 0.05 2 2 . . . . 85 S HB2 . 19110 1 864 . 1 1 85 85 SER C C 13 171.868 0.10 2 1 . . . . 85 S C . 19110 1 865 . 1 1 85 85 SER CA C 13 56.130 0.10 2 1 . . . . 85 S CA . 19110 1 866 . 1 1 85 85 SER CB C 13 64.629 0.10 1 1 . . . . 85 S CB . 19110 1 867 . 1 1 85 85 SER N N 15 119.945 0.10 6 1 . . . . 85 S N . 19110 1 868 . 1 1 86 86 PRO HA H 1 3.884 0.05 1 1 . . . . 86 P HA . 19110 1 869 . 1 1 86 86 PRO HB2 H 1 1.941 0.05 2 2 . . . . 86 P HB2 . 19110 1 870 . 1 1 86 86 PRO HB3 H 1 1.850 0.05 2 2 . . . . 86 P HB3 . 19110 1 871 . 1 1 86 86 PRO HG2 H 1 2.152 0.05 2 2 . . . . 86 P HG2 . 19110 1 872 . 1 1 86 86 PRO HG3 H 1 2.152 0.05 2 2 . . . . 86 P HG3 . 19110 1 873 . 1 1 86 86 PRO HD2 H 1 3.857 0.05 2 2 . . . . 86 P HD2 . 19110 1 874 . 1 1 86 86 PRO HD3 H 1 3.541 0.05 2 2 . . . . 86 P HD3 . 19110 1 875 . 1 1 86 86 PRO CA C 13 64.78 0.10 1 1 . . . . 86 P CA . 19110 1 876 . 1 1 86 86 PRO CB C 13 30.70 0.10 1 1 . . . . 86 P CB . 19110 1 877 . 1 1 86 86 PRO CG C 13 27.26 0.10 1 1 . . . . 86 P CG . 19110 1 878 . 1 1 86 86 PRO CD C 13 50.70 0.10 1 1 . . . . 86 P CD . 19110 1 879 . 1 1 86 86 PRO N N 15 142.079 0.10 1 1 . . . . 86 P N . 19110 1 stop_ save_