data_17621 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17621 _Entry.Title ; Solution structure of the EF-hand domain of Human Polycystin 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-04 _Entry.Accession_date 2011-05-04 _Entry.Last_release_date 2011-12-20 _Entry.Original_release_date 2011-12-20 _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 Mark Allen . D. . 17621 2 S. Qamar . . . 17621 3 R. Sandford . N. . 17621 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17621 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . AllenGroup . 17621 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EF-Hand . 17621 'polycystin 2' . 17621 'TRANSPORT PROTEIN' . 17621 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17621 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 17621 '15N chemical shifts' 69 17621 '1H chemical shifts' 360 17621 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 . . 2011-12-20 2011-05-04 original author . 17621 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Y4Q 'BMRB Entry Tracking System' 17621 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17621 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of the EF-hand domain of Human Polycystin 2' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To Be Published' _Citation.Journal_name_full 'To Be Published' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . 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 Mark Allen . D. . 17621 1 2 S. Qamar . . . 17621 1 3 R. Sandford . N. . 17621 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17621 _Assembly.ID 1 _Assembly.Name 'Solution structure of the EF-hand domain of Human Polycystin 2' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 9076.6857 _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 POLYCYSTIN-2 1 $POLYCYSTIN-2 A . yes native no no . . . 17621 1 2 'Calcium Ion' 2 $CA B . no native no no . . . 17621 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_POLYCYSTIN-2 _Entity.Sf_category entity _Entity.Sf_framecode POLYCYSTIN-2 _Entity.Entry_ID 17621 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name POLYCYSTIN-2 _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 ; GGSLKKNTVDDISESLRQGG GKLNFDELRQDLKGKGHTDA EIEAIFTKYDQDGDQELTEH EHQQMRDDLEKEREDLDLD ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 717-792' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9036.6057 _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 yes UNP PKD2_HUMAN . Q13563 . . . "residues 714 to 716 were part of the TEV cleavage site" . . . . . . . . . . 17621 1 2 no BMRB 16191 . Polycystin-2_Polypeptide . . . . . 96.20 123 100.00 100.00 4.83e-44 . . . . 17621 1 3 no BMRB 16590 . "EF-hand domain of polycystin-2" . . . . . 92.41 78 100.00 100.00 6.45e-42 . . . . 17621 1 4 no BMRB 18268 . EF-hand_domain_of_polycystin-2 . . . . . 92.41 78 100.00 100.00 6.45e-42 . . . . 17621 1 5 no PDB 2KLD . "Solution Structure Of The Calcium Binding Domain Of The C- Terminal Cytosolic Domain Of Polycystin-2" . . . . . 96.20 123 100.00 100.00 4.83e-44 . . . . 17621 1 6 no PDB 2KLE . "Isic Refined Solution Structure Of The Calcium Binding Domain Of The C-Terminal Cytosolic Domain Of Polycystin-2" . . . . . 96.20 123 100.00 100.00 4.83e-44 . . . . 17621 1 7 no PDB 2KQ6 . "The Structure Of The Ef-Hand Domain Of Polycystin-2 Suggests Mechanism For Ca2+-Dependent Regulation Of Polycystin-2 Cha Activi" . . . . . 92.41 78 100.00 100.00 6.45e-42 . . . . 17621 1 8 no PDB 2Y4Q . "Solution Structure Of The Ef-hand Domain Of Human Polycystin 2" . . . . . 100.00 79 100.00 100.00 5.19e-46 . . . . 17621 1 9 no DBJ BAG56956 . "unnamed protein product [Homo sapiens]" . . . . . 96.20 294 100.00 100.00 7.53e-43 . . . . 17621 1 10 no DBJ BAG57494 . "unnamed protein product [Homo sapiens]" . . . . . 96.20 386 100.00 100.00 3.36e-42 . . . . 17621 1 11 no EMBL CAG31243 . "hypothetical protein RCJMB04_4e2 [Gallus gallus]" . . . . . 96.20 881 98.68 98.68 9.26e-41 . . . . 17621 1 12 no EMBL CAI38797 . "polycystic kidney disease 2 membrane protein [Bos taurus]" . . . . . 96.20 970 100.00 100.00 3.92e-41 . . . . 17621 1 13 no GB AAC16004 . "autosomal dominant polycystic kidney disease type II protein [Homo sapiens]" . . . . . 96.20 968 100.00 100.00 6.66e-42 . . . . 17621 1 14 no GB AAC50520 . "autosomal dominant polycystic kidney disease type II [Homo sapiens]" . . . . . 96.20 968 100.00 100.00 6.79e-42 . . . . 17621 1 15 no GB AAC50933 . "polycystwin, partial [Homo sapiens]" . . . . . 96.20 608 100.00 100.00 5.36e-42 . . . . 17621 1 16 no GB AAI11455 . "PKD2 protein, partial [synthetic construct]" . . . . . 96.20 968 100.00 100.00 6.79e-42 . . . . 17621 1 17 no GB AAI12262 . "Polycystin 2 [Homo sapiens]" . . . . . 96.20 968 100.00 100.00 6.22e-42 . . . . 17621 1 18 no REF NP_000288 . "polycystin-2 [Homo sapiens]" . . . . . 96.20 968 100.00 100.00 6.79e-42 . . . . 17621 1 19 no REF NP_001026311 . "polycystin 2 [Gallus gallus]" . . . . . 96.20 881 98.68 98.68 9.26e-41 . . . . 17621 1 20 no REF NP_001039777 . "polycystin-2 [Bos taurus]" . . . . . 96.20 970 100.00 100.00 3.92e-41 . . . . 17621 1 21 no REF NP_001232908 . "polycystin-2 [Sus scrofa]" . . . . . 96.20 970 97.37 98.68 2.67e-39 . . . . 17621 1 22 no REF XP_001099242 . "PREDICTED: polycystin-2 [Macaca mulatta]" . . . . . 96.20 969 100.00 100.00 1.89e-41 . . . . 17621 1 23 no SP Q13563 . "RecName: Full=Polycystin-2; AltName: Full=Autosomal dominant polycystic kidney disease type II protein; AltName: Full=Polycysti" . . . . . 96.20 968 100.00 100.00 6.79e-42 . . . . 17621 1 24 no SP Q4GZT3 . "RecName: Full=Polycystin-2; AltName: Full=Polycystic kidney disease 2 protein homolog; AltName: Full=Transient receptor potenti" . . . . . 96.20 970 100.00 100.00 3.92e-41 . . . . 17621 1 25 no TPG DAA28806 . "TPA: polycystin-2 [Bos taurus]" . . . . . 96.20 970 100.00 100.00 3.92e-41 . . . . 17621 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 1 714 GLY . 17621 1 2 715 GLY . 17621 1 3 716 SER . 17621 1 4 717 LEU . 17621 1 5 718 LYS . 17621 1 6 719 LYS . 17621 1 7 720 ASN . 17621 1 8 721 THR . 17621 1 9 722 VAL . 17621 1 10 723 ASP . 17621 1 11 724 ASP . 17621 1 12 725 ILE . 17621 1 13 726 SER . 17621 1 14 727 GLU . 17621 1 15 728 SER . 17621 1 16 729 LEU . 17621 1 17 730 ARG . 17621 1 18 731 GLN . 17621 1 19 732 GLY . 17621 1 20 733 GLY . 17621 1 21 734 GLY . 17621 1 22 735 LYS . 17621 1 23 736 LEU . 17621 1 24 737 ASN . 17621 1 25 738 PHE . 17621 1 26 739 ASP . 17621 1 27 740 GLU . 17621 1 28 741 LEU . 17621 1 29 742 ARG . 17621 1 30 743 GLN . 17621 1 31 744 ASP . 17621 1 32 745 LEU . 17621 1 33 746 LYS . 17621 1 34 747 GLY . 17621 1 35 748 LYS . 17621 1 36 749 GLY . 17621 1 37 750 HIS . 17621 1 38 751 THR . 17621 1 39 752 ASP . 17621 1 40 753 ALA . 17621 1 41 754 GLU . 17621 1 42 755 ILE . 17621 1 43 756 GLU . 17621 1 44 757 ALA . 17621 1 45 758 ILE . 17621 1 46 759 PHE . 17621 1 47 760 THR . 17621 1 48 761 LYS . 17621 1 49 762 TYR . 17621 1 50 763 ASP . 17621 1 51 764 GLN . 17621 1 52 765 ASP . 17621 1 53 766 GLY . 17621 1 54 767 ASP . 17621 1 55 768 GLN . 17621 1 56 769 GLU . 17621 1 57 770 LEU . 17621 1 58 771 THR . 17621 1 59 772 GLU . 17621 1 60 773 HIS . 17621 1 61 774 GLU . 17621 1 62 775 HIS . 17621 1 63 776 GLN . 17621 1 64 777 GLN . 17621 1 65 778 MET . 17621 1 66 779 ARG . 17621 1 67 780 ASP . 17621 1 68 781 ASP . 17621 1 69 782 LEU . 17621 1 70 783 GLU . 17621 1 71 784 LYS . 17621 1 72 785 GLU . 17621 1 73 786 ARG . 17621 1 74 787 GLU . 17621 1 75 788 ASP . 17621 1 76 789 LEU . 17621 1 77 790 ASP . 17621 1 78 791 LEU . 17621 1 79 792 ASP . 17621 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 17621 1 . GLY 2 2 17621 1 . SER 3 3 17621 1 . LEU 4 4 17621 1 . LYS 5 5 17621 1 . LYS 6 6 17621 1 . ASN 7 7 17621 1 . THR 8 8 17621 1 . VAL 9 9 17621 1 . ASP 10 10 17621 1 . ASP 11 11 17621 1 . ILE 12 12 17621 1 . SER 13 13 17621 1 . GLU 14 14 17621 1 . SER 15 15 17621 1 . LEU 16 16 17621 1 . ARG 17 17 17621 1 . GLN 18 18 17621 1 . GLY 19 19 17621 1 . GLY 20 20 17621 1 . GLY 21 21 17621 1 . LYS 22 22 17621 1 . LEU 23 23 17621 1 . ASN 24 24 17621 1 . PHE 25 25 17621 1 . ASP 26 26 17621 1 . GLU 27 27 17621 1 . LEU 28 28 17621 1 . ARG 29 29 17621 1 . GLN 30 30 17621 1 . ASP 31 31 17621 1 . LEU 32 32 17621 1 . LYS 33 33 17621 1 . GLY 34 34 17621 1 . LYS 35 35 17621 1 . GLY 36 36 17621 1 . HIS 37 37 17621 1 . THR 38 38 17621 1 . ASP 39 39 17621 1 . ALA 40 40 17621 1 . GLU 41 41 17621 1 . ILE 42 42 17621 1 . GLU 43 43 17621 1 . ALA 44 44 17621 1 . ILE 45 45 17621 1 . PHE 46 46 17621 1 . THR 47 47 17621 1 . LYS 48 48 17621 1 . TYR 49 49 17621 1 . ASP 50 50 17621 1 . GLN 51 51 17621 1 . ASP 52 52 17621 1 . GLY 53 53 17621 1 . ASP 54 54 17621 1 . GLN 55 55 17621 1 . GLU 56 56 17621 1 . LEU 57 57 17621 1 . THR 58 58 17621 1 . GLU 59 59 17621 1 . HIS 60 60 17621 1 . GLU 61 61 17621 1 . HIS 62 62 17621 1 . GLN 63 63 17621 1 . GLN 64 64 17621 1 . MET 65 65 17621 1 . ARG 66 66 17621 1 . ASP 67 67 17621 1 . ASP 68 68 17621 1 . LEU 69 69 17621 1 . GLU 70 70 17621 1 . LYS 71 71 17621 1 . GLU 72 72 17621 1 . ARG 73 73 17621 1 . GLU 74 74 17621 1 . ASP 75 75 17621 1 . LEU 76 76 17621 1 . ASP 77 77 17621 1 . LEU 78 78 17621 1 . ASP 79 79 17621 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17621 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 17621 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 17621 _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 $POLYCYSTIN-2 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17621 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 17621 _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 $POLYCYSTIN-2 . 'chemical synthesis' unknown unknown . . . . . . . . . . . . . . . . . n/a . . . . . . . . . 17621 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17621 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu May 5 09:28:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 17621 CA [Ca++] SMILES CACTVS 3.341 17621 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17621 CA [Ca+2] SMILES ACDLabs 10.04 17621 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17621 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17621 CA InChI=1/Ca/q+2 InChI InChI 1.02b 17621 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17621 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17621 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17621 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17621 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% water / 5% 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 POLYCYSTIN-2 '[U-13C; U-15N]' . . 1 $POLYCYSTIN-2 . . 1.5 . . mM . . . . 17621 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17621 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17621 1 4 'Potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17621 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17621 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 17621 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.5], temp [298], pressure [0.0], ionStrength [150.0]' 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' 150.000 . mM 17621 1 pH 6.500 . pH 17621 1 pressure 1 . atm 17621 1 temperature 298.000 . K 17621 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 17621 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 17621 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17621 1 stop_ save_ save_CNS_2 _Software.Sf_category software _Software.Sf_framecode CNS_2 _Software.Entry_ID 17621 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17621 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17621 2 stop_ save_ save_cns_1.2 _Software.Sf_category software _Software.Sf_framecode cns_1.2 _Software.Entry_ID 17621 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 17621 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17621 3 stop_ save_ save_anneal.inp _Method.Sf_category method _Method.Sf_framecode anneal.inp _Method.Entry_ID 17621 _Method.ID 1 _Method.Derivation_type . _Method.Details anneal.inp _Method.Computer_ID . _Method.Computer_label . 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 17621 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17621 _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 . 800 . . . 17621 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 17621 _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 NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 3 '2D DQF COSY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 4 '2D HSQC 15N' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 5 '2D HSQC 13C' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 7 '3D CBCACONH' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 9 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 10 '3D HBHACONH' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 1 11 '3D HNHB' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17621 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 17621 _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 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.25144953 . . . . . . . . . 17621 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . . . . . 17621 1 N 15 'liquid NH3' nitrogen . . . . ppm 0.0 external direct 1 . . . . . . . . . 17621 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17621 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2y4q/ebi/ef_shift.csh' _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 NOESY' 1 $sample_1 solution 17621 1 2 '2D TOCSY' 1 $sample_1 solution 17621 1 3 '2D DQF COSY' 1 $sample_1 solution 17621 1 4 '2D HSQC 15N' 1 $sample_1 solution 17621 1 5 '2D HSQC 13C' 1 $sample_1 solution 17621 1 6 '3D HNCACB' 1 $sample_1 solution 17621 1 7 '3D CBCACONH' 1 $sample_1 solution 17621 1 8 '3D HNCO' 1 $sample_1 solution 17621 1 9 '3D HNCACO' 1 $sample_1 solution 17621 1 10 '3D HBHACONH' 1 $sample_1 solution 17621 1 11 '3D HNHB' 1 $sample_1 solution 17621 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 GLY N N 15 108.400 0.010 . 1 . . . . 714 GLY N . 17621 1 2 . 1 1 2 2 GLY H H 1 8.651 0.001 . 1 . . . . 715 GLY H . 17621 1 3 . 1 1 2 2 GLY CA C 13 44.980 0.010 . 1 . . . . 715 GLY CA . 17621 1 4 . 1 1 3 3 SER H H 1 8.527 0.001 . 1 . . . . 716 SER H . 17621 1 5 . 1 1 3 3 SER HA H 1 4.503 0.001 . 1 . . . . 716 SER HA . 17621 1 6 . 1 1 3 3 SER CA C 13 58.330 0.010 . 1 . . . . 716 SER CA . 17621 1 7 . 1 1 3 3 SER CB C 13 63.850 0.010 . 1 . . . . 716 SER CB . 17621 1 8 . 1 1 3 3 SER N N 15 116.040 0.010 . 1 . . . . 716 SER N . 17621 1 9 . 1 1 4 4 LEU H H 1 8.490 0.001 . 1 . . . . 717 LEU H . 17621 1 10 . 1 1 4 4 LEU HA H 1 4.407 0.001 . 1 . . . . 717 LEU HA . 17621 1 11 . 1 1 4 4 LEU HB2 H 1 1.444 0.001 . 1 . . . . 717 LEU HB2 . 17621 1 12 . 1 1 4 4 LEU HB3 H 1 1.624 0.001 . 1 . . . . 717 LEU HB3 . 17621 1 13 . 1 1 4 4 LEU HG H 1 1.575 0.001 . 1 . . . . 717 LEU HG . 17621 1 14 . 1 1 4 4 LEU CA C 13 54.770 0.010 . 1 . . . . 717 LEU CA . 17621 1 15 . 1 1 4 4 LEU CB C 13 43.300 0.010 . 1 . . . . 717 LEU CB . 17621 1 16 . 1 1 4 4 LEU CD2 C 13 22.790 0.010 . 1 . . . . 717 LEU CD2 . 17621 1 17 . 1 1 4 4 LEU N N 15 124.310 0.010 . 1 . . . . 717 LEU N . 17621 1 18 . 1 1 5 5 LYS H H 1 8.271 0.001 . 1 . . . . 718 LYS H . 17621 1 19 . 1 1 5 5 LYS HA H 1 4.498 0.001 . 1 . . . . 718 LYS HA . 17621 1 20 . 1 1 5 5 LYS HB2 H 1 2.023 0.001 . 2 . . . . 718 LYS HB2 . 17621 1 21 . 1 1 5 5 LYS HB3 H 1 1.930 0.001 . 2 . . . . 718 LYS HB3 . 17621 1 22 . 1 1 5 5 LYS HG2 H 1 1.507 0.001 . 2 . . . . 718 LYS HG2 . 17621 1 23 . 1 1 5 5 LYS HG3 H 1 1.595 0.001 . 2 . . . . 718 LYS HG3 . 17621 1 24 . 1 1 5 5 LYS CA C 13 54.840 0.010 . 1 . . . . 718 LYS CA . 17621 1 25 . 1 1 5 5 LYS CB C 13 33.580 0.010 . 1 . . . . 718 LYS CB . 17621 1 26 . 1 1 5 5 LYS N N 15 122.470 0.010 . 1 . . . . 718 LYS N . 17621 1 27 . 1 1 6 6 LYS H H 1 8.897 0.001 . 1 . . . . 719 LYS H . 17621 1 28 . 1 1 6 6 LYS HA H 1 3.860 0.001 . 1 . . . . 719 LYS HA . 17621 1 29 . 1 1 6 6 LYS HB2 H 1 1.911 0.001 . 2 . . . . 719 LYS HB2 . 17621 1 30 . 1 1 6 6 LYS HB3 H 1 1.839 0.001 . 2 . . . . 719 LYS HB3 . 17621 1 31 . 1 1 6 6 LYS HG2 H 1 1.431 0.001 . 2 . . . . 719 LYS HG2 . 17621 1 32 . 1 1 6 6 LYS HG3 H 1 1.380 0.001 . 2 . . . . 719 LYS HG3 . 17621 1 33 . 1 1 6 6 LYS HD2 H 1 1.645 0.001 . 2 . . . . 719 LYS HD2 . 17621 1 34 . 1 1 6 6 LYS HD3 H 1 1.725 0.001 . 2 . . . . 719 LYS HD3 . 17621 1 35 . 1 1 6 6 LYS CA C 13 59.380 0.010 . 1 . . . . 719 LYS CA . 17621 1 36 . 1 1 6 6 LYS CB C 13 33.130 0.010 . 1 . . . . 719 LYS CB . 17621 1 37 . 1 1 6 6 LYS N N 15 124.350 0.010 . 1 . . . . 719 LYS N . 17621 1 38 . 1 1 7 7 ASN H H 1 8.770 0.001 . 1 . . . . 720 ASN H . 17621 1 39 . 1 1 7 7 ASN HA H 1 4.545 0.001 . 1 . . . . 720 ASN HA . 17621 1 40 . 1 1 7 7 ASN HD21 H 1 6.909 0.001 . 1 . . . . 720 ASN HD21 . 17621 1 41 . 1 1 7 7 ASN HD22 H 1 7.852 0.001 . 1 . . . . 720 ASN HD22 . 17621 1 42 . 1 1 8 8 THR H H 1 7.417 0.001 . 1 . . . . 721 THR H . 17621 1 43 . 1 1 8 8 THR HA H 1 3.685 0.001 . 1 . . . . 721 THR HA . 17621 1 44 . 1 1 8 8 THR HB H 1 4.283 0.001 . 1 . . . . 721 THR HB . 17621 1 45 . 1 1 9 9 VAL H H 1 7.808 0.001 . 1 . . . . 722 VAL H . 17621 1 46 . 1 1 9 9 VAL HA H 1 3.548 0.001 . 1 . . . . 722 VAL HA . 17621 1 47 . 1 1 9 9 VAL HB H 1 2.188 0.001 . 1 . . . . 722 VAL HB . 17621 1 48 . 1 1 9 9 VAL CA C 13 66.890 0.010 . 1 . . . . 722 VAL CA . 17621 1 49 . 1 1 9 9 VAL CB C 13 29.510 0.010 . 1 . . . . 722 VAL CB . 17621 1 50 . 1 1 9 9 VAL CG1 C 13 19.810 0.010 . 1 . . . . 722 VAL CG1 . 17621 1 51 . 1 1 9 9 VAL CG2 C 13 24.960 0.010 . 1 . . . . 722 VAL CG2 . 17621 1 52 . 1 1 9 9 VAL N N 15 121.190 0.010 . 1 . . . . 722 VAL N . 17621 1 53 . 1 1 10 10 ASP H H 1 8.688 0.001 . 1 . . . . 723 ASP H . 17621 1 54 . 1 1 10 10 ASP HA H 1 4.458 0.001 . 1 . . . . 723 ASP HA . 17621 1 55 . 1 1 10 10 ASP HB2 H 1 2.746 0.001 . 2 . . . . 723 ASP HB2 . 17621 1 56 . 1 1 10 10 ASP HB3 H 1 2.778 0.001 . 2 . . . . 723 ASP HB3 . 17621 1 57 . 1 1 10 10 ASP CA C 13 57.020 0.010 . 1 . . . . 723 ASP CA . 17621 1 58 . 1 1 10 10 ASP CB C 13 39.770 0.010 . 1 . . . . 723 ASP CB . 17621 1 59 . 1 1 10 10 ASP N N 15 121.510 0.010 . 1 . . . . 723 ASP N . 17621 1 60 . 1 1 11 11 ASP H H 1 8.498 0.001 . 1 . . . . 724 ASP H . 17621 1 61 . 1 1 11 11 ASP HA H 1 4.529 0.001 . 1 . . . . 724 ASP HA . 17621 1 62 . 1 1 11 11 ASP HB2 H 1 2.826 0.001 . 2 . . . . 724 ASP HB2 . 17621 1 63 . 1 1 11 11 ASP HB3 H 1 2.453 0.001 . 2 . . . . 724 ASP HB3 . 17621 1 64 . 1 1 11 11 ASP CA C 13 57.100 0.010 . 1 . . . . 724 ASP CA . 17621 1 65 . 1 1 11 11 ASP N N 15 122.620 0.010 . 1 . . . . 724 ASP N . 17621 1 66 . 1 1 12 12 ILE H H 1 8.215 0.001 . 1 . . . . 725 ILE H . 17621 1 67 . 1 1 12 12 ILE HA H 1 3.512 0.001 . 1 . . . . 725 ILE HA . 17621 1 68 . 1 1 12 12 ILE HB H 1 1.825 0.001 . 1 . . . . 725 ILE HB . 17621 1 69 . 1 1 12 12 ILE CA C 13 65.460 0.010 . 1 . . . . 725 ILE CA . 17621 1 70 . 1 1 12 12 ILE CG2 C 13 15.590 0.010 . 1 . . . . 725 ILE CG2 . 17621 1 71 . 1 1 12 12 ILE N N 15 120.590 0.010 . 1 . . . . 725 ILE N . 17621 1 72 . 1 1 13 13 SER H H 1 8.299 0.001 . 1 . . . . 726 SER H . 17621 1 73 . 1 1 13 13 SER HA H 1 4.050 0.001 . 1 . . . . 726 SER HA . 17621 1 74 . 1 1 13 13 SER CA C 13 59.470 0.010 . 1 . . . . 726 SER CA . 17621 1 75 . 1 1 13 13 SER CB C 13 63.180 0.010 . 1 . . . . 726 SER CB . 17621 1 76 . 1 1 13 13 SER N N 15 116.010 0.010 . 1 . . . . 726 SER N . 17621 1 77 . 1 1 14 14 GLU H H 1 7.938 0.001 . 1 . . . . 727 GLU H . 17621 1 78 . 1 1 14 14 GLU HA H 1 4.148 0.001 . 1 . . . . 727 GLU HA . 17621 1 79 . 1 1 14 14 GLU HB2 H 1 2.126 0.001 . 2 . . . . 727 GLU HB2 . 17621 1 80 . 1 1 14 14 GLU HB3 H 1 2.085 0.001 . 2 . . . . 727 GLU HB3 . 17621 1 81 . 1 1 14 14 GLU CA C 13 58.750 0.010 . 1 . . . . 727 GLU CA . 17621 1 82 . 1 1 14 14 GLU CB C 13 29.170 0.010 . 1 . . . . 727 GLU CB . 17621 1 83 . 1 1 14 14 GLU N N 15 121.040 0.010 . 1 . . . . 727 GLU N . 17621 1 84 . 1 1 15 15 SER H H 1 7.990 0.001 . 1 . . . . 728 SER H . 17621 1 85 . 1 1 15 15 SER HA H 1 4.136 0.001 . 1 . . . . 728 SER HA . 17621 1 86 . 1 1 15 15 SER HB2 H 1 3.799 0.001 . 2 . . . . 728 SER HB2 . 17621 1 87 . 1 1 15 15 SER HB3 H 1 3.724 0.001 . 2 . . . . 728 SER HB3 . 17621 1 88 . 1 1 15 15 SER CA C 13 62.590 0.010 . 1 . . . . 728 SER CA . 17621 1 89 . 1 1 15 15 SER N N 15 117.340 0.010 . 1 . . . . 728 SER N . 17621 1 90 . 1 1 16 16 LEU H H 1 8.552 0.001 . 1 . . . . 729 LEU H . 17621 1 91 . 1 1 16 16 LEU HA H 1 3.724 0.001 . 1 . . . . 729 LEU HA . 17621 1 92 . 1 1 16 16 LEU HB2 H 1 1.729 0.001 . 1 . . . . 729 LEU HB2 . 17621 1 93 . 1 1 16 16 LEU HB3 H 1 1.129 0.001 . 1 . . . . 729 LEU HB3 . 17621 1 94 . 1 1 16 16 LEU HG H 1 1.480 0.001 . 1 . . . . 729 LEU HG . 17621 1 95 . 1 1 16 16 LEU CA C 13 57.700 0.010 . 1 . . . . 729 LEU CA . 17621 1 96 . 1 1 16 16 LEU CB C 13 41.930 0.010 . 1 . . . . 729 LEU CB . 17621 1 97 . 1 1 16 16 LEU CD1 C 13 24.100 0.010 . 1 . . . . 729 LEU CD1 . 17621 1 98 . 1 1 16 16 LEU CD2 C 13 21.600 0.010 . 1 . . . . 729 LEU CD2 . 17621 1 99 . 1 1 16 16 LEU N N 15 121.370 0.010 . 1 . . . . 729 LEU N . 17621 1 100 . 1 1 17 17 ARG H H 1 7.987 0.001 . 1 . . . . 730 ARG H . 17621 1 101 . 1 1 17 17 ARG HA H 1 4.025 0.001 . 1 . . . . 730 ARG HA . 17621 1 102 . 1 1 17 17 ARG HB2 H 1 1.723 0.001 . 2 . . . . 730 ARG HB2 . 17621 1 103 . 1 1 17 17 ARG HB3 H 1 1.963 0.001 . 2 . . . . 730 ARG HB3 . 17621 1 104 . 1 1 17 17 ARG HD2 H 1 3.253 0.001 . 2 . . . . 730 ARG HD2 . 17621 1 105 . 1 1 17 17 ARG HD3 H 1 3.194 0.001 . 2 . . . . 730 ARG HD3 . 17621 1 106 . 1 1 17 17 ARG HE H 1 7.604 0.001 . 1 . . . . 730 ARG HE . 17621 1 107 . 1 1 17 17 ARG CA C 13 59.070 0.010 . 1 . . . . 730 ARG CA . 17621 1 108 . 1 1 17 17 ARG CB C 13 29.740 0.010 . 1 . . . . 730 ARG CB . 17621 1 109 . 1 1 17 17 ARG N N 15 120.240 0.010 . 1 . . . . 730 ARG N . 17621 1 110 . 1 1 18 18 GLN H H 1 8.067 0.001 . 1 . . . . 731 GLN H . 17621 1 111 . 1 1 18 18 GLN HA H 1 4.153 0.001 . 1 . . . . 731 GLN HA . 17621 1 112 . 1 1 18 18 GLN HB2 H 1 2.150 0.001 . 2 . . . . 731 GLN HB2 . 17621 1 113 . 1 1 18 18 GLN HB3 H 1 2.213 0.001 . 2 . . . . 731 GLN HB3 . 17621 1 114 . 1 1 18 18 GLN HG2 H 1 2.539 0.001 . 2 . . . . 731 GLN HG2 . 17621 1 115 . 1 1 18 18 GLN HG3 H 1 2.447 0.001 . 2 . . . . 731 GLN HG3 . 17621 1 116 . 1 1 18 18 GLN HE21 H 1 6.841 0.001 . 1 . . . . 731 GLN HE21 . 17621 1 117 . 1 1 18 18 GLN HE22 H 1 7.607 0.001 . 1 . . . . 731 GLN HE22 . 17621 1 118 . 1 1 18 18 GLN CA C 13 57.750 0.010 . 1 . . . . 731 GLN CA . 17621 1 119 . 1 1 18 18 GLN CB C 13 28.270 0.010 . 1 . . . . 731 GLN CB . 17621 1 120 . 1 1 18 18 GLN N N 15 118.960 0.010 . 1 . . . . 731 GLN N . 17621 1 121 . 1 1 19 19 GLY H H 1 7.834 0.001 . 1 . . . . 732 GLY H . 17621 1 122 . 1 1 19 19 GLY HA3 H 1 3.724 0.001 . 1 . . . . 732 GLY HA3 . 17621 1 123 . 1 1 19 19 GLY CA C 13 44.920 0.010 . 1 . . . . 732 GLY CA . 17621 1 124 . 1 1 19 19 GLY N N 15 106.040 0.010 . 1 . . . . 732 GLY N . 17621 1 125 . 1 1 20 20 GLY H H 1 7.696 0.001 . 1 . . . . 733 GLY H . 17621 1 126 . 1 1 20 20 GLY HA3 H 1 3.902 0.001 . 1 . . . . 733 GLY HA3 . 17621 1 127 . 1 1 20 20 GLY CA C 13 45.820 0.010 . 1 . . . . 733 GLY CA . 17621 1 128 . 1 1 20 20 GLY N N 15 106.660 0.010 . 1 . . . . 733 GLY N . 17621 1 129 . 1 1 21 21 GLY H H 1 8.683 0.001 . 1 . . . . 734 GLY H . 17621 1 130 . 1 1 21 21 GLY HA3 H 1 3.506 0.001 . 1 . . . . 734 GLY HA3 . 17621 1 131 . 1 1 21 21 GLY CA C 13 44.990 0.010 . 1 . . . . 734 GLY CA . 17621 1 132 . 1 1 21 21 GLY N N 15 106.660 0.010 . 1 . . . . 734 GLY N . 17621 1 133 . 1 1 22 22 LYS H H 1 7.308 0.001 . 1 . . . . 735 LYS H . 17621 1 134 . 1 1 22 22 LYS HA H 1 5.144 0.001 . 1 . . . . 735 LYS HA . 17621 1 135 . 1 1 22 22 LYS HB2 H 1 1.564 0.001 . 2 . . . . 735 LYS HB2 . 17621 1 136 . 1 1 22 22 LYS HB3 H 1 1.823 0.001 . 2 . . . . 735 LYS HB3 . 17621 1 137 . 1 1 22 22 LYS CA C 13 55.060 0.010 . 1 . . . . 735 LYS CA . 17621 1 138 . 1 1 22 22 LYS CB C 13 34.920 0.010 . 1 . . . . 735 LYS CB . 17621 1 139 . 1 1 22 22 LYS N N 15 117.470 0.010 . 1 . . . . 735 LYS N . 17621 1 140 . 1 1 23 23 LEU H H 1 8.253 0.001 . 1 . . . . 736 LEU H . 17621 1 141 . 1 1 23 23 LEU HA H 1 4.831 0.001 . 1 . . . . 736 LEU HA . 17621 1 142 . 1 1 23 23 LEU HB2 H 1 1.438 0.001 . 2 . . . . 736 LEU HB2 . 17621 1 143 . 1 1 23 23 LEU HB3 H 1 1.603 0.001 . 2 . . . . 736 LEU HB3 . 17621 1 144 . 1 1 23 23 LEU HG H 1 1.589 0.001 . 1 . . . . 736 LEU HG . 17621 1 145 . 1 1 23 23 LEU CA C 13 53.880 0.010 . 1 . . . . 736 LEU CA . 17621 1 146 . 1 1 23 23 LEU CB C 13 47.840 0.010 . 1 . . . . 736 LEU CB . 17621 1 147 . 1 1 23 23 LEU CD1 C 13 22.880 0.010 . 1 . . . . 736 LEU CD1 . 17621 1 148 . 1 1 23 23 LEU CD2 C 13 22.630 0.010 . 1 . . . . 736 LEU CD2 . 17621 1 149 . 1 1 23 23 LEU N N 15 120.090 0.010 . 1 . . . . 736 LEU N . 17621 1 150 . 1 1 24 24 ASN H H 1 8.959 0.001 . 1 . . . . 737 ASN H . 17621 1 151 . 1 1 24 24 ASN HA H 1 5.126 0.001 . 1 . . . . 737 ASN HA . 17621 1 152 . 1 1 24 24 ASN HB2 H 1 2.958 0.001 . 2 . . . . 737 ASN HB2 . 17621 1 153 . 1 1 24 24 ASN HB3 H 1 3.305 0.001 . 2 . . . . 737 ASN HB3 . 17621 1 154 . 1 1 24 24 ASN HD21 H 1 7.025 0.001 . 1 . . . . 737 ASN HD21 . 17621 1 155 . 1 1 24 24 ASN HD22 H 1 7.583 0.001 . 1 . . . . 737 ASN HD22 . 17621 1 156 . 1 1 24 24 ASN CA C 13 51.950 0.010 . 1 . . . . 737 ASN CA . 17621 1 157 . 1 1 24 24 ASN CB C 13 39.030 0.010 . 1 . . . . 737 ASN CB . 17621 1 158 . 1 1 24 24 ASN N N 15 120.680 0.010 . 1 . . . . 737 ASN N . 17621 1 159 . 1 1 25 25 PHE H H 1 8.388 0.001 . 1 . . . . 738 PHE H . 17621 1 160 . 1 1 25 25 PHE HA H 1 3.723 0.001 . 1 . . . . 738 PHE HA . 17621 1 161 . 1 1 25 25 PHE HB2 H 1 2.587 0.001 . 1 . . . . 738 PHE HB2 . 17621 1 162 . 1 1 25 25 PHE HB3 H 1 2.800 0.001 . 1 . . . . 738 PHE HB3 . 17621 1 163 . 1 1 25 25 PHE HZ H 1 7.188 0.001 . 1 . . . . 738 PHE HZ . 17621 1 164 . 1 1 25 25 PHE CA C 13 60.170 0.010 . 1 . . . . 738 PHE CA . 17621 1 165 . 1 1 25 25 PHE CB C 13 38.380 0.010 . 1 . . . . 738 PHE CB . 17621 1 166 . 1 1 25 25 PHE N N 15 119.070 0.010 . 1 . . . . 738 PHE N . 17621 1 167 . 1 1 26 26 ASP H H 1 8.341 0.001 . 1 . . . . 739 ASP H . 17621 1 168 . 1 1 26 26 ASP HA H 1 4.207 0.001 . 1 . . . . 739 ASP HA . 17621 1 169 . 1 1 26 26 ASP HB2 H 1 2.704 0.001 . 2 . . . . 739 ASP HB2 . 17621 1 170 . 1 1 26 26 ASP HB3 H 1 2.650 0.001 . 2 . . . . 739 ASP HB3 . 17621 1 171 . 1 1 26 26 ASP CA C 13 57.880 0.010 . 1 . . . . 739 ASP CA . 17621 1 172 . 1 1 26 26 ASP CB C 13 40.400 0.010 . 1 . . . . 739 ASP CB . 17621 1 173 . 1 1 26 26 ASP N N 15 118.180 0.010 . 1 . . . . 739 ASP N . 17621 1 174 . 1 1 27 27 GLU H H 1 8.265 0.001 . 1 . . . . 740 GLU H . 17621 1 175 . 1 1 27 27 GLU HA H 1 4.012 0.001 . 1 . . . . 740 GLU HA . 17621 1 176 . 1 1 27 27 GLU HB2 H 1 2.021 0.001 . 1 . . . . 740 GLU HB2 . 17621 1 177 . 1 1 27 27 GLU HB3 H 1 2.175 0.001 . 1 . . . . 740 GLU HB3 . 17621 1 178 . 1 1 27 27 GLU HG2 H 1 2.322 0.001 . 2 . . . . 740 GLU HG2 . 17621 1 179 . 1 1 27 27 GLU HG3 H 1 2.500 0.001 . 2 . . . . 740 GLU HG3 . 17621 1 180 . 1 1 27 27 GLU CA C 13 58.840 0.010 . 1 . . . . 740 GLU CA . 17621 1 181 . 1 1 27 27 GLU CB C 13 30.010 0.010 . 1 . . . . 740 GLU CB . 17621 1 182 . 1 1 27 27 GLU N N 15 119.850 0.010 . 1 . . . . 740 GLU N . 17621 1 183 . 1 1 28 28 LEU H H 1 8.346 0.001 . 1 . . . . 741 LEU H . 17621 1 184 . 1 1 28 28 LEU HA H 1 4.058 0.001 . 1 . . . . 741 LEU HA . 17621 1 185 . 1 1 28 28 LEU HB2 H 1 1.777 0.001 . 1 . . . . 741 LEU HB2 . 17621 1 186 . 1 1 28 28 LEU HB3 H 1 1.578 0.001 . 1 . . . . 741 LEU HB3 . 17621 1 187 . 1 1 28 28 LEU HG H 1 1.589 0.001 . 1 . . . . 741 LEU HG . 17621 1 188 . 1 1 28 28 LEU CA C 13 57.620 0.010 . 1 . . . . 741 LEU CA . 17621 1 189 . 1 1 28 28 LEU CB C 13 41.540 0.010 . 1 . . . . 741 LEU CB . 17621 1 190 . 1 1 28 28 LEU CD1 C 13 22.670 0.010 . 1 . . . . 741 LEU CD1 . 17621 1 191 . 1 1 28 28 LEU N N 15 120.870 0.010 . 1 . . . . 741 LEU N . 17621 1 192 . 1 1 29 29 ARG H H 1 8.987 0.001 . 1 . . . . 742 ARG H . 17621 1 193 . 1 1 29 29 ARG HA H 1 3.739 0.001 . 1 . . . . 742 ARG HA . 17621 1 194 . 1 1 29 29 ARG HB2 H 1 1.773 0.001 . 1 . . . . 742 ARG HB2 . 17621 1 195 . 1 1 29 29 ARG HB3 H 1 1.518 0.001 . 1 . . . . 742 ARG HB3 . 17621 1 196 . 1 1 29 29 ARG HG2 H 1 1.428 0.001 . 2 . . . . 742 ARG HG2 . 17621 1 197 . 1 1 29 29 ARG HG3 H 1 1.506 0.001 . 2 . . . . 742 ARG HG3 . 17621 1 198 . 1 1 29 29 ARG HE H 1 7.629 0.001 . 1 . . . . 742 ARG HE . 17621 1 199 . 1 1 29 29 ARG CA C 13 59.920 0.010 . 1 . . . . 742 ARG CA . 17621 1 200 . 1 1 29 29 ARG CB C 13 29.620 0.010 . 1 . . . . 742 ARG CB . 17621 1 201 . 1 1 29 29 ARG N N 15 119.180 0.010 . 1 . . . . 742 ARG N . 17621 1 202 . 1 1 30 30 GLN H H 1 7.695 0.001 . 1 . . . . 743 GLN H . 17621 1 203 . 1 1 30 30 GLN HA H 1 3.967 0.001 . 1 . . . . 743 GLN HA . 17621 1 204 . 1 1 30 30 GLN HE21 H 1 6.863 0.001 . 1 . . . . 743 GLN HE21 . 17621 1 205 . 1 1 30 30 GLN HE22 H 1 7.531 0.001 . 1 . . . . 743 GLN HE22 . 17621 1 206 . 1 1 30 30 GLN CA C 13 58.800 0.010 . 1 . . . . 743 GLN CA . 17621 1 207 . 1 1 30 30 GLN CB C 13 28.190 0.010 . 1 . . . . 743 GLN CB . 17621 1 208 . 1 1 30 30 GLN N N 15 116.390 0.010 . 1 . . . . 743 GLN N . 17621 1 209 . 1 1 31 31 ASP H H 1 7.830 0.001 . 1 . . . . 744 ASP H . 17621 1 210 . 1 1 31 31 ASP HA H 1 4.441 0.001 . 1 . . . . 744 ASP HA . 17621 1 211 . 1 1 31 31 ASP HB2 H 1 2.815 0.001 . 2 . . . . 744 ASP HB2 . 17621 1 212 . 1 1 31 31 ASP HB3 H 1 2.651 0.001 . 2 . . . . 744 ASP HB3 . 17621 1 213 . 1 1 31 31 ASP CA C 13 56.880 0.010 . 1 . . . . 744 ASP CA . 17621 1 214 . 1 1 31 31 ASP CB C 13 41.070 0.010 . 1 . . . . 744 ASP CB . 17621 1 215 . 1 1 31 31 ASP N N 15 119.790 0.010 . 1 . . . . 744 ASP N . 17621 1 216 . 1 1 32 32 LEU H H 1 8.619 0.001 . 1 . . . . 745 LEU H . 17621 1 217 . 1 1 32 32 LEU HA H 1 4.118 0.001 . 1 . . . . 745 LEU HA . 17621 1 218 . 1 1 32 32 LEU HB2 H 1 1.117 0.001 . 1 . . . . 745 LEU HB2 . 17621 1 219 . 1 1 32 32 LEU HB3 H 1 1.852 0.001 . 1 . . . . 745 LEU HB3 . 17621 1 220 . 1 1 32 32 LEU HG H 1 1.897 0.001 . 1 . . . . 745 LEU HG . 17621 1 221 . 1 1 32 32 LEU CA C 13 57.370 0.010 . 1 . . . . 745 LEU CA . 17621 1 222 . 1 1 32 32 LEU CB C 13 41.410 0.010 . 1 . . . . 745 LEU CB . 17621 1 223 . 1 1 32 32 LEU CD1 C 13 24.100 0.010 . 1 . . . . 745 LEU CD1 . 17621 1 224 . 1 1 32 32 LEU CD2 C 13 20.450 0.010 . 1 . . . . 745 LEU CD2 . 17621 1 225 . 1 1 32 32 LEU N N 15 116.790 0.010 . 1 . . . . 745 LEU N . 17621 1 226 . 1 1 33 33 LYS H H 1 8.840 0.001 . 1 . . . . 746 LYS H . 17621 1 227 . 1 1 33 33 LYS HA H 1 4.442 0.001 . 1 . . . . 746 LYS HA . 17621 1 228 . 1 1 33 33 LYS HG2 H 1 1.430 0.001 . 2 . . . . 746 LYS HG2 . 17621 1 229 . 1 1 33 33 LYS HG3 H 1 1.621 0.001 . 2 . . . . 746 LYS HG3 . 17621 1 230 . 1 1 33 33 LYS HD2 H 1 1.783 0.001 . 2 . . . . 746 LYS HD2 . 17621 1 231 . 1 1 33 33 LYS HD3 H 1 1.607 0.001 . 2 . . . . 746 LYS HD3 . 17621 1 232 . 1 1 33 33 LYS HE2 H 1 2.992 0.001 . 2 . . . . 746 LYS HE2 . 17621 1 233 . 1 1 33 33 LYS HE3 H 1 2.965 0.001 . 2 . . . . 746 LYS HE3 . 17621 1 234 . 1 1 33 33 LYS CA C 13 59.260 0.010 . 1 . . . . 746 LYS CA . 17621 1 235 . 1 1 33 33 LYS CB C 13 30.860 0.010 . 1 . . . . 746 LYS CB . 17621 1 236 . 1 1 33 33 LYS N N 15 123.090 0.010 . 1 . . . . 746 LYS N . 17621 1 237 . 1 1 34 34 GLY H H 1 7.955 0.001 . 1 . . . . 747 GLY H . 17621 1 238 . 1 1 34 34 GLY CA C 13 46.240 0.010 . 1 . . . . 747 GLY CA . 17621 1 239 . 1 1 34 34 GLY N N 15 108.200 0.010 . 1 . . . . 747 GLY N . 17621 1 240 . 1 1 35 35 LYS H H 1 7.301 0.001 . 1 . . . . 748 LYS H . 17621 1 241 . 1 1 35 35 LYS HA H 1 4.460 0.001 . 1 . . . . 748 LYS HA . 17621 1 242 . 1 1 35 35 LYS HB2 H 1 2.369 0.001 . 1 . . . . 748 LYS HB2 . 17621 1 243 . 1 1 35 35 LYS HB3 H 1 1.682 0.001 . 1 . . . . 748 LYS HB3 . 17621 1 244 . 1 1 35 35 LYS HG2 H 1 1.445 0.001 . 2 . . . . 748 LYS HG2 . 17621 1 245 . 1 1 35 35 LYS HG3 H 1 1.473 0.001 . 2 . . . . 748 LYS HG3 . 17621 1 246 . 1 1 35 35 LYS CA C 13 55.700 0.010 . 1 . . . . 748 LYS CA . 17621 1 247 . 1 1 35 35 LYS CB C 13 33.460 0.010 . 1 . . . . 748 LYS CB . 17621 1 248 . 1 1 35 35 LYS N N 15 118.100 0.010 . 1 . . . . 748 LYS N . 17621 1 249 . 1 1 36 36 GLY H H 1 7.808 0.001 . 1 . . . . 749 GLY H . 17621 1 250 . 1 1 36 36 GLY HA3 H 1 3.705 0.001 . 1 . . . . 749 GLY HA3 . 17621 1 251 . 1 1 36 36 GLY CA C 13 45.420 0.010 . 1 . . . . 749 GLY CA . 17621 1 252 . 1 1 36 36 GLY N N 15 106.220 0.010 . 1 . . . . 749 GLY N . 17621 1 253 . 1 1 37 37 HIS H H 1 7.723 0.001 . 1 . . . . 750 HIS H . 17621 1 254 . 1 1 37 37 HIS HA H 1 4.799 0.001 . 1 . . . . 750 HIS HA . 17621 1 255 . 1 1 37 37 HIS HB2 H 1 3.104 0.001 . 1 . . . . 750 HIS HB2 . 17621 1 256 . 1 1 37 37 HIS HB3 H 1 2.670 0.001 . 1 . . . . 750 HIS HB3 . 17621 1 257 . 1 1 37 37 HIS HD2 H 1 7.341 0.001 . 1 . . . . 750 HIS HD2 . 17621 1 258 . 1 1 37 37 HIS HE1 H 1 8.514 0.001 . 1 . . . . 750 HIS HE1 . 17621 1 259 . 1 1 37 37 HIS CA C 13 55.250 0.010 . 1 . . . . 750 HIS CA . 17621 1 260 . 1 1 37 37 HIS CB C 13 29.680 0.010 . 1 . . . . 750 HIS CB . 17621 1 261 . 1 1 37 37 HIS N N 15 118.120 0.010 . 1 . . . . 750 HIS N . 17621 1 262 . 1 1 38 38 THR H H 1 8.969 0.001 . 1 . . . . 751 THR H . 17621 1 263 . 1 1 38 38 THR HA H 1 4.429 0.001 . 1 . . . . 751 THR HA . 17621 1 264 . 1 1 38 38 THR HB H 1 4.719 0.001 . 1 . . . . 751 THR HB . 17621 1 265 . 1 1 38 38 THR CA C 13 60.480 0.010 . 1 . . . . 751 THR CA . 17621 1 266 . 1 1 38 38 THR CB C 13 70.720 0.010 . 1 . . . . 751 THR CB . 17621 1 267 . 1 1 38 38 THR N N 15 113.560 0.010 . 1 . . . . 751 THR N . 17621 1 268 . 1 1 39 39 ASP H H 1 8.810 0.001 . 1 . . . . 752 ASP H . 17621 1 269 . 1 1 39 39 ASP HA H 1 4.326 0.001 . 1 . . . . 752 ASP HA . 17621 1 270 . 1 1 39 39 ASP HB2 H 1 2.710 0.001 . 2 . . . . 752 ASP HB2 . 17621 1 271 . 1 1 39 39 ASP HB3 H 1 2.589 0.001 . 2 . . . . 752 ASP HB3 . 17621 1 272 . 1 1 39 39 ASP CA C 13 58.150 0.010 . 1 . . . . 752 ASP CA . 17621 1 273 . 1 1 39 39 ASP CB C 13 40.270 0.010 . 1 . . . . 752 ASP CB . 17621 1 274 . 1 1 39 39 ASP N N 15 120.280 0.010 . 1 . . . . 752 ASP N . 17621 1 275 . 1 1 40 40 ALA H H 1 8.437 0.001 . 1 . . . . 753 ALA H . 17621 1 276 . 1 1 40 40 ALA HA H 1 4.138 0.001 . 1 . . . . 753 ALA HA . 17621 1 277 . 1 1 40 40 ALA CA C 13 54.940 0.010 . 1 . . . . 753 ALA CA . 17621 1 278 . 1 1 40 40 ALA CB C 13 18.110 0.010 . 1 . . . . 753 ALA CB . 17621 1 279 . 1 1 40 40 ALA N N 15 119.940 0.010 . 1 . . . . 753 ALA N . 17621 1 280 . 1 1 41 41 GLU H H 1 7.788 0.001 . 1 . . . . 754 GLU H . 17621 1 281 . 1 1 41 41 GLU HA H 1 4.050 0.001 . 1 . . . . 754 GLU HA . 17621 1 282 . 1 1 41 41 GLU HB2 H 1 2.258 0.001 . 2 . . . . 754 GLU HB2 . 17621 1 283 . 1 1 41 41 GLU HB3 H 1 2.209 0.001 . 2 . . . . 754 GLU HB3 . 17621 1 284 . 1 1 41 41 GLU CA C 13 59.020 0.010 . 1 . . . . 754 GLU CA . 17621 1 285 . 1 1 41 41 GLU CB C 13 29.620 0.010 . 1 . . . . 754 GLU CB . 17621 1 286 . 1 1 41 41 GLU N N 15 119.930 0.010 . 1 . . . . 754 GLU N . 17621 1 287 . 1 1 42 42 ILE H H 1 8.044 0.001 . 1 . . . . 755 ILE H . 17621 1 288 . 1 1 42 42 ILE HA H 1 3.245 0.001 . 1 . . . . 755 ILE HA . 17621 1 289 . 1 1 42 42 ILE HB H 1 1.824 0.001 . 1 . . . . 755 ILE HB . 17621 1 290 . 1 1 42 42 ILE HG12 H 1 1.789 0.001 . 2 . . . . 755 ILE HG12 . 17621 1 291 . 1 1 42 42 ILE HG13 H 1 0.683 0.001 . 2 . . . . 755 ILE HG13 . 17621 1 292 . 1 1 42 42 ILE CA C 13 65.350 0.010 . 1 . . . . 755 ILE CA . 17621 1 293 . 1 1 42 42 ILE CB C 13 38.200 0.010 . 1 . . . . 755 ILE CB . 17621 1 294 . 1 1 42 42 ILE CG2 C 13 15.450 0.010 . 1 . . . . 755 ILE CG2 . 17621 1 295 . 1 1 42 42 ILE N N 15 118.860 0.010 . 1 . . . . 755 ILE N . 17621 1 296 . 1 1 43 43 GLU H H 1 8.554 0.001 . 1 . . . . 756 GLU H . 17621 1 297 . 1 1 43 43 GLU HA H 1 3.933 0.001 . 1 . . . . 756 GLU HA . 17621 1 298 . 1 1 43 43 GLU HG2 H 1 2.287 0.001 . 2 . . . . 756 GLU HG2 . 17621 1 299 . 1 1 43 43 GLU HG3 H 1 2.358 0.001 . 2 . . . . 756 GLU HG3 . 17621 1 300 . 1 1 43 43 GLU CA C 13 59.570 0.010 . 1 . . . . 756 GLU CA . 17621 1 301 . 1 1 43 43 GLU CB C 13 29.220 0.010 . 1 . . . . 756 GLU CB . 17621 1 302 . 1 1 43 43 GLU N N 15 118.240 0.010 . 1 . . . . 756 GLU N . 17621 1 303 . 1 1 44 44 ALA H H 1 7.650 0.001 . 1 . . . . 757 ALA H . 17621 1 304 . 1 1 44 44 ALA HA H 1 4.149 0.001 . 1 . . . . 757 ALA HA . 17621 1 305 . 1 1 44 44 ALA CA C 13 54.970 0.010 . 1 . . . . 757 ALA CA . 17621 1 306 . 1 1 44 44 ALA CB C 13 17.940 0.010 . 1 . . . . 757 ALA CB . 17621 1 307 . 1 1 44 44 ALA N N 15 120.860 0.010 . 1 . . . . 757 ALA N . 17621 1 308 . 1 1 45 45 ILE H H 1 7.873 0.001 . 1 . . . . 758 ILE H . 17621 1 309 . 1 1 45 45 ILE HA H 1 3.928 0.001 . 1 . . . . 758 ILE HA . 17621 1 310 . 1 1 45 45 ILE HB H 1 2.015 0.001 . 1 . . . . 758 ILE HB . 17621 1 311 . 1 1 45 45 ILE HG12 H 1 1.845 0.001 . 2 . . . . 758 ILE HG12 . 17621 1 312 . 1 1 45 45 ILE HG13 H 1 1.271 0.001 . 2 . . . . 758 ILE HG13 . 17621 1 313 . 1 1 45 45 ILE CA C 13 64.550 0.010 . 1 . . . . 758 ILE CA . 17621 1 314 . 1 1 45 45 ILE CB C 13 38.070 0.010 . 1 . . . . 758 ILE CB . 17621 1 315 . 1 1 45 45 ILE N N 15 119.260 0.010 . 1 . . . . 758 ILE N . 17621 1 316 . 1 1 46 46 PHE H H 1 8.532 0.001 . 1 . . . . 759 PHE H . 17621 1 317 . 1 1 46 46 PHE HA H 1 3.946 0.001 . 1 . . . . 759 PHE HA . 17621 1 318 . 1 1 46 46 PHE HZ H 1 6.893 0.001 . 1 . . . . 759 PHE HZ . 17621 1 319 . 1 1 46 46 PHE CA C 13 60.930 0.010 . 1 . . . . 759 PHE CA . 17621 1 320 . 1 1 46 46 PHE CB C 13 38.550 0.010 . 1 . . . . 759 PHE CB . 17621 1 321 . 1 1 46 46 PHE N N 15 120.430 0.010 . 1 . . . . 759 PHE N . 17621 1 322 . 1 1 47 47 THR H H 1 8.330 0.001 . 1 . . . . 760 THR H . 17621 1 323 . 1 1 47 47 THR HA H 1 3.994 0.001 . 1 . . . . 760 THR HA . 17621 1 324 . 1 1 47 47 THR HB H 1 4.202 0.001 . 1 . . . . 760 THR HB . 17621 1 325 . 1 1 47 47 THR CA C 13 65.600 0.010 . 1 . . . . 760 THR CA . 17621 1 326 . 1 1 47 47 THR CB C 13 68.780 0.010 . 1 . . . . 760 THR CB . 17621 1 327 . 1 1 47 47 THR N N 15 111.050 0.010 . 1 . . . . 760 THR N . 17621 1 328 . 1 1 48 48 LYS H H 1 7.389 0.001 . 1 . . . . 761 LYS H . 17621 1 329 . 1 1 48 48 LYS HA H 1 3.937 0.001 . 1 . . . . 761 LYS HA . 17621 1 330 . 1 1 48 48 LYS HB2 H 1 1.522 0.001 . 2 . . . . 761 LYS HB2 . 17621 1 331 . 1 1 48 48 LYS HB3 H 1 1.655 0.001 . 2 . . . . 761 LYS HB3 . 17621 1 332 . 1 1 48 48 LYS HG2 H 1 0.787 0.001 . 2 . . . . 761 LYS HG2 . 17621 1 333 . 1 1 48 48 LYS HG3 H 1 0.234 0.001 . 2 . . . . 761 LYS HG3 . 17621 1 334 . 1 1 48 48 LYS HD2 H 1 1.402 0.001 . 2 . . . . 761 LYS HD2 . 17621 1 335 . 1 1 48 48 LYS HD3 H 1 1.459 0.001 . 2 . . . . 761 LYS HD3 . 17621 1 336 . 1 1 48 48 LYS HE2 H 1 2.776 0.001 . 2 . . . . 761 LYS HE2 . 17621 1 337 . 1 1 48 48 LYS HE3 H 1 2.750 0.001 . 2 . . . . 761 LYS HE3 . 17621 1 338 . 1 1 48 48 LYS CA C 13 58.550 0.010 . 1 . . . . 761 LYS CA . 17621 1 339 . 1 1 48 48 LYS CB C 13 32.960 0.010 . 1 . . . . 761 LYS CB . 17621 1 340 . 1 1 48 48 LYS N N 15 119.390 0.010 . 1 . . . . 761 LYS N . 17621 1 341 . 1 1 49 49 TYR H H 1 7.857 0.001 . 1 . . . . 762 TYR H . 17621 1 342 . 1 1 49 49 TYR HA H 1 4.487 0.001 . 1 . . . . 762 TYR HA . 17621 1 343 . 1 1 49 49 TYR HB2 H 1 3.099 0.001 . 1 . . . . 762 TYR HB2 . 17621 1 344 . 1 1 49 49 TYR HB3 H 1 2.558 0.001 . 1 . . . . 762 TYR HB3 . 17621 1 345 . 1 1 49 49 TYR CA C 13 60.460 0.010 . 1 . . . . 762 TYR CA . 17621 1 346 . 1 1 49 49 TYR CB C 13 38.320 0.010 . 1 . . . . 762 TYR CB . 17621 1 347 . 1 1 50 50 ASP H H 1 7.881 0.001 . 1 . . . . 763 ASP H . 17621 1 348 . 1 1 50 50 ASP HA H 1 4.963 0.001 . 1 . . . . 763 ASP HA . 17621 1 349 . 1 1 50 50 ASP HB2 H 1 2.912 0.001 . 1 . . . . 763 ASP HB2 . 17621 1 350 . 1 1 50 50 ASP HB3 H 1 2.092 0.001 . 1 . . . . 763 ASP HB3 . 17621 1 351 . 1 1 50 50 ASP CA C 13 52.990 0.010 . 1 . . . . 763 ASP CA . 17621 1 352 . 1 1 50 50 ASP CB C 13 38.980 0.010 . 1 . . . . 763 ASP CB . 17621 1 353 . 1 1 50 50 ASP N N 15 120.830 0.010 . 1 . . . . 763 ASP N . 17621 1 354 . 1 1 51 51 GLN H H 1 7.926 0.001 . 1 . . . . 764 GLN H . 17621 1 355 . 1 1 51 51 GLN HA H 1 3.990 0.001 . 1 . . . . 764 GLN HA . 17621 1 356 . 1 1 51 51 GLN HB2 H 1 2.251 0.001 . 2 . . . . 764 GLN HB2 . 17621 1 357 . 1 1 51 51 GLN HB3 H 1 2.104 0.001 . 2 . . . . 764 GLN HB3 . 17621 1 358 . 1 1 51 51 GLN HG2 H 1 2.548 0.001 . 2 . . . . 764 GLN HG2 . 17621 1 359 . 1 1 51 51 GLN HG3 H 1 2.436 0.001 . 2 . . . . 764 GLN HG3 . 17621 1 360 . 1 1 51 51 GLN HE21 H 1 6.964 0.001 . 1 . . . . 764 GLN HE21 . 17621 1 361 . 1 1 51 51 GLN HE22 H 1 7.782 0.001 . 1 . . . . 764 GLN HE22 . 17621 1 362 . 1 1 51 51 GLN CA C 13 58.820 0.010 . 1 . . . . 764 GLN CA . 17621 1 363 . 1 1 51 51 GLN CB C 13 29.130 0.010 . 1 . . . . 764 GLN CB . 17621 1 364 . 1 1 51 51 GLN N N 15 121.030 0.010 . 1 . . . . 764 GLN N . 17621 1 365 . 1 1 52 52 ASP H H 1 8.068 0.001 . 1 . . . . 765 ASP H . 17621 1 366 . 1 1 52 52 ASP HA H 1 4.616 0.001 . 1 . . . . 765 ASP HA . 17621 1 367 . 1 1 52 52 ASP HB2 H 1 2.657 0.001 . 1 . . . . 765 ASP HB2 . 17621 1 368 . 1 1 52 52 ASP HB3 H 1 3.051 0.001 . 1 . . . . 765 ASP HB3 . 17621 1 369 . 1 1 52 52 ASP CA C 13 52.340 0.010 . 1 . . . . 765 ASP CA . 17621 1 370 . 1 1 52 52 ASP CB C 13 39.310 0.010 . 1 . . . . 765 ASP CB . 17621 1 371 . 1 1 52 52 ASP N N 15 114.210 0.010 . 1 . . . . 765 ASP N . 17621 1 372 . 1 1 53 53 GLY H H 1 7.599 0.001 . 1 . . . . 766 GLY H . 17621 1 373 . 1 1 53 53 GLY CA C 13 47.080 0.010 . 1 . . . . 766 GLY CA . 17621 1 374 . 1 1 53 53 GLY N N 15 108.270 0.010 . 1 . . . . 766 GLY N . 17621 1 375 . 1 1 54 54 ASP H H 1 8.058 0.001 . 1 . . . . 767 ASP H . 17621 1 376 . 1 1 54 54 ASP HA H 1 4.497 0.001 . 1 . . . . 767 ASP HA . 17621 1 377 . 1 1 54 54 ASP HB2 H 1 2.333 0.001 . 1 . . . . 767 ASP HB2 . 17621 1 378 . 1 1 54 54 ASP HB3 H 1 3.012 0.001 . 1 . . . . 767 ASP HB3 . 17621 1 379 . 1 1 54 54 ASP CA C 13 53.130 0.010 . 1 . . . . 767 ASP CA . 17621 1 380 . 1 1 54 54 ASP CB C 13 40.390 0.010 . 1 . . . . 767 ASP CB . 17621 1 381 . 1 1 54 54 ASP N N 15 119.790 0.010 . 1 . . . . 767 ASP N . 17621 1 382 . 1 1 55 55 GLN H H 1 10.051 0.001 . 1 . . . . 768 GLN H . 17621 1 383 . 1 1 55 55 GLN HA H 1 3.059 0.001 . 1 . . . . 768 GLN HA . 17621 1 384 . 1 1 55 55 GLN HG2 H 1 2.220 0.001 . 2 . . . . 768 GLN HG2 . 17621 1 385 . 1 1 55 55 GLN HG3 H 1 2.085 0.001 . 2 . . . . 768 GLN HG3 . 17621 1 386 . 1 1 55 55 GLN HE21 H 1 6.668 0.001 . 1 . . . . 768 GLN HE21 . 17621 1 387 . 1 1 55 55 GLN HE22 H 1 7.472 0.001 . 1 . . . . 768 GLN HE22 . 17621 1 388 . 1 1 55 55 GLN CA C 13 56.950 0.010 . 1 . . . . 768 GLN CA . 17621 1 389 . 1 1 55 55 GLN CB C 13 25.350 0.010 . 1 . . . . 768 GLN CB . 17621 1 390 . 1 1 56 56 GLU H H 1 7.963 0.001 . 1 . . . . 769 GLU H . 17621 1 391 . 1 1 56 56 GLU HA H 1 4.763 0.001 . 1 . . . . 769 GLU HA . 17621 1 392 . 1 1 56 56 GLU HB2 H 1 1.819 0.001 . 1 . . . . 769 GLU HB2 . 17621 1 393 . 1 1 56 56 GLU HB3 H 1 1.910 0.001 . 1 . . . . 769 GLU HB3 . 17621 1 394 . 1 1 56 56 GLU CA C 13 54.860 0.010 . 1 . . . . 769 GLU CA . 17621 1 395 . 1 1 56 56 GLU CB C 13 32.800 0.010 . 1 . . . . 769 GLU CB . 17621 1 396 . 1 1 56 56 GLU N N 15 117.640 0.010 . 1 . . . . 769 GLU N . 17621 1 397 . 1 1 57 57 LEU H H 1 9.307 0.001 . 1 . . . . 770 LEU H . 17621 1 398 . 1 1 57 57 LEU HA H 1 5.361 0.001 . 1 . . . . 770 LEU HA . 17621 1 399 . 1 1 57 57 LEU HB2 H 1 1.691 0.001 . 1 . . . . 770 LEU HB2 . 17621 1 400 . 1 1 57 57 LEU HB3 H 1 1.201 0.001 . 1 . . . . 770 LEU HB3 . 17621 1 401 . 1 1 57 57 LEU HG H 1 1.582 0.001 . 1 . . . . 770 LEU HG . 17621 1 402 . 1 1 57 57 LEU CA C 13 53.290 0.010 . 1 . . . . 770 LEU CA . 17621 1 403 . 1 1 57 57 LEU CB C 13 43.790 0.010 . 1 . . . . 770 LEU CB . 17621 1 404 . 1 1 57 57 LEU CD1 C 13 22.880 0.010 . 1 . . . . 770 LEU CD1 . 17621 1 405 . 1 1 57 57 LEU CD2 C 13 23.910 0.010 . 1 . . . . 770 LEU CD2 . 17621 1 406 . 1 1 58 58 THR H H 1 8.492 0.001 . 1 . . . . 771 THR H . 17621 1 407 . 1 1 58 58 THR HA H 1 5.063 0.001 . 1 . . . . 771 THR HA . 17621 1 408 . 1 1 58 58 THR HB H 1 4.845 0.001 . 1 . . . . 771 THR HB . 17621 1 409 . 1 1 58 58 THR CA C 13 59.620 0.010 . 1 . . . . 771 THR CA . 17621 1 410 . 1 1 58 58 THR CB C 13 72.050 0.010 . 1 . . . . 771 THR CB . 17621 1 411 . 1 1 58 58 THR N N 15 113.840 0.010 . 1 . . . . 771 THR N . 17621 1 412 . 1 1 59 59 GLU H H 1 8.399 0.001 . 1 . . . . 772 GLU H . 17621 1 413 . 1 1 59 59 GLU HA H 1 4.098 0.001 . 1 . . . . 772 GLU HA . 17621 1 414 . 1 1 59 59 GLU HB2 H 1 2.168 0.001 . 2 . . . . 772 GLU HB2 . 17621 1 415 . 1 1 59 59 GLU HB3 H 1 2.118 0.001 . 2 . . . . 772 GLU HB3 . 17621 1 416 . 1 1 59 59 GLU HG2 H 1 2.426 0.001 . 2 . . . . 772 GLU HG2 . 17621 1 417 . 1 1 59 59 GLU HG3 H 1 2.336 0.001 . 2 . . . . 772 GLU HG3 . 17621 1 418 . 1 1 60 60 HIS H H 1 8.631 0.001 . 1 . . . . 773 HIS H . 17621 1 419 . 1 1 60 60 HIS HA H 1 4.492 0.001 . 1 . . . . 773 HIS HA . 17621 1 420 . 1 1 60 60 HIS HB2 H 1 3.206 0.001 . 2 . . . . 773 HIS HB2 . 17621 1 421 . 1 1 60 60 HIS HB3 H 1 3.349 0.001 . 2 . . . . 773 HIS HB3 . 17621 1 422 . 1 1 60 60 HIS HD2 H 1 7.281 0.001 . 1 . . . . 773 HIS HD2 . 17621 1 423 . 1 1 60 60 HIS HE1 H 1 8.467 0.001 . 1 . . . . 773 HIS HE1 . 17621 1 424 . 1 1 60 60 HIS CA C 13 59.510 0.010 . 1 . . . . 773 HIS CA . 17621 1 425 . 1 1 60 60 HIS CB C 13 29.650 0.010 . 1 . . . . 773 HIS CB . 17621 1 426 . 1 1 61 61 GLU H H 1 7.785 0.001 . 1 . . . . 774 GLU H . 17621 1 427 . 1 1 61 61 GLU HA H 1 4.153 0.001 . 1 . . . . 774 GLU HA . 17621 1 428 . 1 1 61 61 GLU HB2 H 1 2.499 0.001 . 2 . . . . 774 GLU HB2 . 17621 1 429 . 1 1 61 61 GLU HB3 H 1 2.431 0.001 . 2 . . . . 774 GLU HB3 . 17621 1 430 . 1 1 61 61 GLU CA C 13 58.910 0.010 . 1 . . . . 774 GLU CA . 17621 1 431 . 1 1 61 61 GLU CB C 13 29.450 0.010 . 1 . . . . 774 GLU CB . 17621 1 432 . 1 1 61 61 GLU N N 15 120.620 0.010 . 1 . . . . 774 GLU N . 17621 1 433 . 1 1 62 62 HIS H H 1 8.750 0.001 . 1 . . . . 775 HIS H . 17621 1 434 . 1 1 62 62 HIS HA H 1 4.210 0.001 . 1 . . . . 775 HIS HA . 17621 1 435 . 1 1 62 62 HIS HB2 H 1 3.177 0.001 . 1 . . . . 775 HIS HB2 . 17621 1 436 . 1 1 62 62 HIS HB3 H 1 2.808 0.001 . 1 . . . . 775 HIS HB3 . 17621 1 437 . 1 1 62 62 HIS HD2 H 1 6.801 0.001 . 1 . . . . 775 HIS HD2 . 17621 1 438 . 1 1 62 62 HIS HE1 H 1 7.760 0.001 . 1 . . . . 775 HIS HE1 . 17621 1 439 . 1 1 62 62 HIS CA C 13 58.760 0.010 . 1 . . . . 775 HIS CA . 17621 1 440 . 1 1 62 62 HIS CB C 13 31.190 0.010 . 1 . . . . 775 HIS CB . 17621 1 441 . 1 1 62 62 HIS N N 15 119.600 0.010 . 1 . . . . 775 HIS N . 17621 1 442 . 1 1 63 63 GLN H H 1 8.153 0.001 . 1 . . . . 776 GLN H . 17621 1 443 . 1 1 63 63 GLN HA H 1 3.618 0.001 . 1 . . . . 776 GLN HA . 17621 1 444 . 1 1 63 63 GLN HB2 H 1 2.099 0.001 . 1 . . . . 776 GLN HB2 . 17621 1 445 . 1 1 63 63 GLN HB3 H 1 2.226 0.001 . 1 . . . . 776 GLN HB3 . 17621 1 446 . 1 1 63 63 GLN HE21 H 1 6.863 0.001 . 1 . . . . 776 GLN HE21 . 17621 1 447 . 1 1 63 63 GLN HE22 H 1 7.785 0.001 . 1 . . . . 776 GLN HE22 . 17621 1 448 . 1 1 63 63 GLN CA C 13 58.370 0.010 . 1 . . . . 776 GLN CA . 17621 1 449 . 1 1 63 63 GLN CB C 13 27.250 0.010 . 1 . . . . 776 GLN CB . 17621 1 450 . 1 1 63 63 GLN N N 15 119.470 0.010 . 1 . . . . 776 GLN N . 17621 1 451 . 1 1 64 64 GLN H H 1 7.219 0.001 . 1 . . . . 777 GLN H . 17621 1 452 . 1 1 64 64 GLN HA H 1 3.995 0.001 . 1 . . . . 777 GLN HA . 17621 1 453 . 1 1 64 64 GLN HB2 H 1 2.359 0.001 . 2 . . . . 777 GLN HB2 . 17621 1 454 . 1 1 64 64 GLN HB3 H 1 2.290 0.001 . 2 . . . . 777 GLN HB3 . 17621 1 455 . 1 1 64 64 GLN HE21 H 1 7.035 0.001 . 1 . . . . 777 GLN HE21 . 17621 1 456 . 1 1 64 64 GLN HE22 H 1 7.763 0.001 . 1 . . . . 777 GLN HE22 . 17621 1 457 . 1 1 64 64 GLN CA C 13 57.920 0.010 . 1 . . . . 777 GLN CA . 17621 1 458 . 1 1 64 64 GLN CB C 13 28.260 0.010 . 1 . . . . 777 GLN CB . 17621 1 459 . 1 1 64 64 GLN N N 15 116.210 0.010 . 1 . . . . 777 GLN N . 17621 1 460 . 1 1 65 65 MET H H 1 7.000 0.001 . 1 . . . . 778 MET H . 17621 1 461 . 1 1 65 65 MET HA H 1 3.441 0.001 . 1 . . . . 778 MET HA . 17621 1 462 . 1 1 65 65 MET HB2 H 1 1.551 0.001 . 2 . . . . 778 MET HB2 . 17621 1 463 . 1 1 65 65 MET HB3 H 1 1.795 0.001 . 2 . . . . 778 MET HB3 . 17621 1 464 . 1 1 65 65 MET HG2 H 1 1.187 0.001 . 2 . . . . 778 MET HG2 . 17621 1 465 . 1 1 65 65 MET HG3 H 1 0.886 0.001 . 2 . . . . 778 MET HG3 . 17621 1 466 . 1 1 65 65 MET CA C 13 58.870 0.010 . 1 . . . . 778 MET CA . 17621 1 467 . 1 1 65 65 MET N N 15 119.000 0.010 . 1 . . . . 778 MET N . 17621 1 468 . 1 1 66 66 ARG H H 1 7.482 0.001 . 1 . . . . 779 ARG H . 17621 1 469 . 1 1 66 66 ARG HA H 1 3.654 0.001 . 1 . . . . 779 ARG HA . 17621 1 470 . 1 1 66 66 ARG HB2 H 1 1.776 0.001 . 2 . . . . 779 ARG HB2 . 17621 1 471 . 1 1 66 66 ARG HB3 H 1 1.676 0.001 . 2 . . . . 779 ARG HB3 . 17621 1 472 . 1 1 66 66 ARG HG2 H 1 1.319 0.001 . 2 . . . . 779 ARG HG2 . 17621 1 473 . 1 1 66 66 ARG HG3 H 1 1.244 0.001 . 2 . . . . 779 ARG HG3 . 17621 1 474 . 1 1 66 66 ARG HD2 H 1 3.092 0.001 . 2 . . . . 779 ARG HD2 . 17621 1 475 . 1 1 66 66 ARG HD3 H 1 3.038 0.001 . 2 . . . . 779 ARG HD3 . 17621 1 476 . 1 1 66 66 ARG HE H 1 7.252 0.001 . 1 . . . . 779 ARG HE . 17621 1 477 . 1 1 67 67 ASP H H 1 8.332 0.001 . 1 . . . . 780 ASP H . 17621 1 478 . 1 1 67 67 ASP HA H 1 4.320 0.001 . 1 . . . . 780 ASP HA . 17621 1 479 . 1 1 67 67 ASP HB2 H 1 2.653 0.001 . 2 . . . . 780 ASP HB2 . 17621 1 480 . 1 1 67 67 ASP HB3 H 1 2.731 0.001 . 2 . . . . 780 ASP HB3 . 17621 1 481 . 1 1 67 67 ASP CA C 13 57.170 0.010 . 1 . . . . 780 ASP CA . 17621 1 482 . 1 1 67 67 ASP CB C 13 40.000 0.010 . 1 . . . . 780 ASP CB . 17621 1 483 . 1 1 68 68 ASP H H 1 8.328 0.001 . 1 . . . . 781 ASP H . 17621 1 484 . 1 1 68 68 ASP HA H 1 4.428 0.001 . 1 . . . . 781 ASP HA . 17621 1 485 . 1 1 68 68 ASP HB2 H 1 2.665 0.001 . 2 . . . . 781 ASP HB2 . 17621 1 486 . 1 1 68 68 ASP HB3 H 1 2.908 0.001 . 2 . . . . 781 ASP HB3 . 17621 1 487 . 1 1 68 68 ASP CA C 13 56.750 0.010 . 1 . . . . 781 ASP CA . 17621 1 488 . 1 1 68 68 ASP CB C 13 39.650 0.010 . 1 . . . . 781 ASP CB . 17621 1 489 . 1 1 68 68 ASP N N 15 121.270 0.010 . 1 . . . . 781 ASP N . 17621 1 490 . 1 1 69 69 LEU H H 1 7.952 0.001 . 1 . . . . 782 LEU H . 17621 1 491 . 1 1 69 69 LEU HA H 1 4.060 0.001 . 1 . . . . 782 LEU HA . 17621 1 492 . 1 1 69 69 LEU HB2 H 1 1.862 0.001 . 1 . . . . 782 LEU HB2 . 17621 1 493 . 1 1 69 69 LEU HB3 H 1 1.645 0.001 . 1 . . . . 782 LEU HB3 . 17621 1 494 . 1 1 69 69 LEU HG H 1 1.654 0.001 . 1 . . . . 782 LEU HG . 17621 1 495 . 1 1 69 69 LEU CA C 13 57.450 0.010 . 1 . . . . 782 LEU CA . 17621 1 496 . 1 1 69 69 LEU CB C 13 41.730 0.010 . 1 . . . . 782 LEU CB . 17621 1 497 . 1 1 69 69 LEU CD1 C 13 22.760 0.010 . 1 . . . . 782 LEU CD1 . 17621 1 498 . 1 1 69 69 LEU CD2 C 13 23.290 0.010 . 1 . . . . 782 LEU CD2 . 17621 1 499 . 1 1 69 69 LEU N N 15 121.120 0.010 . 1 . . . . 782 LEU N . 17621 1 500 . 1 1 70 70 GLU H H 1 7.808 0.001 . 1 . . . . 783 GLU H . 17621 1 501 . 1 1 70 70 GLU HA H 1 4.107 0.001 . 1 . . . . 783 GLU HA . 17621 1 502 . 1 1 70 70 GLU HB2 H 1 2.147 0.001 . 2 . . . . 783 GLU HB2 . 17621 1 503 . 1 1 70 70 GLU HB3 H 1 2.105 0.001 . 2 . . . . 783 GLU HB3 . 17621 1 504 . 1 1 70 70 GLU HG2 H 1 2.409 0.001 . 2 . . . . 783 GLU HG2 . 17621 1 505 . 1 1 70 70 GLU HG3 H 1 2.326 0.001 . 2 . . . . 783 GLU HG3 . 17621 1 506 . 1 1 70 70 GLU CA C 13 58.000 0.010 . 1 . . . . 783 GLU CA . 17621 1 507 . 1 1 70 70 GLU CB C 13 29.220 0.010 . 1 . . . . 783 GLU CB . 17621 1 508 . 1 1 70 70 GLU N N 15 118.160 0.010 . 1 . . . . 783 GLU N . 17621 1 509 . 1 1 71 71 LYS H H 1 7.830 0.001 . 1 . . . . 784 LYS H . 17621 1 510 . 1 1 71 71 LYS HA H 1 4.199 0.001 . 1 . . . . 784 LYS HA . 17621 1 511 . 1 1 71 71 LYS HB2 H 1 1.951 0.001 . 2 . . . . 784 LYS HB2 . 17621 1 512 . 1 1 71 71 LYS HB3 H 1 1.919 0.001 . 2 . . . . 784 LYS HB3 . 17621 1 513 . 1 1 71 71 LYS HG2 H 1 1.577 0.001 . 2 . . . . 784 LYS HG2 . 17621 1 514 . 1 1 71 71 LYS HG3 H 1 1.511 0.001 . 2 . . . . 784 LYS HG3 . 17621 1 515 . 1 1 71 71 LYS CA C 13 57.610 0.010 . 1 . . . . 784 LYS CA . 17621 1 516 . 1 1 71 71 LYS CB C 13 32.550 0.010 . 1 . . . . 784 LYS CB . 17621 1 517 . 1 1 71 71 LYS N N 15 119.000 0.010 . 1 . . . . 784 LYS N . 17621 1 518 . 1 1 72 72 GLU H H 1 7.951 0.001 . 1 . . . . 785 GLU H . 17621 1 519 . 1 1 72 72 GLU HA H 1 4.235 0.001 . 1 . . . . 785 GLU HA . 17621 1 520 . 1 1 72 72 GLU HB2 H 1 2.140 0.001 . 2 . . . . 785 GLU HB2 . 17621 1 521 . 1 1 72 72 GLU HB3 H 1 2.088 0.001 . 2 . . . . 785 GLU HB3 . 17621 1 522 . 1 1 72 72 GLU HG2 H 1 2.480 0.001 . 2 . . . . 785 GLU HG2 . 17621 1 523 . 1 1 72 72 GLU HG3 H 1 2.319 0.001 . 2 . . . . 785 GLU HG3 . 17621 1 524 . 1 1 72 72 GLU CA C 13 57.230 0.010 . 1 . . . . 785 GLU CA . 17621 1 525 . 1 1 72 72 GLU CB C 13 29.650 0.010 . 1 . . . . 785 GLU CB . 17621 1 526 . 1 1 72 72 GLU N N 15 119.210 0.010 . 1 . . . . 785 GLU N . 17621 1 527 . 1 1 73 73 ARG H H 1 7.964 0.001 . 1 . . . . 786 ARG H . 17621 1 528 . 1 1 73 73 ARG HA H 1 4.259 0.001 . 1 . . . . 786 ARG HA . 17621 1 529 . 1 1 73 73 ARG HB2 H 1 1.950 0.001 . 2 . . . . 786 ARG HB2 . 17621 1 530 . 1 1 73 73 ARG HB3 H 1 1.860 0.001 . 2 . . . . 786 ARG HB3 . 17621 1 531 . 1 1 73 73 ARG HG2 H 1 1.733 0.001 . 2 . . . . 786 ARG HG2 . 17621 1 532 . 1 1 73 73 ARG HG3 H 1 1.665 0.001 . 2 . . . . 786 ARG HG3 . 17621 1 533 . 1 1 73 73 ARG HD2 H 1 3.248 0.001 . 2 . . . . 786 ARG HD2 . 17621 1 534 . 1 1 73 73 ARG HD3 H 1 3.207 0.001 . 2 . . . . 786 ARG HD3 . 17621 1 535 . 1 1 73 73 ARG HE H 1 7.539 0.001 . 1 . . . . 786 ARG HE . 17621 1 536 . 1 1 73 73 ARG CA C 13 56.880 0.010 . 1 . . . . 786 ARG CA . 17621 1 537 . 1 1 73 73 ARG CB C 13 30.630 0.010 . 1 . . . . 786 ARG CB . 17621 1 538 . 1 1 73 73 ARG N N 15 120.090 0.010 . 1 . . . . 786 ARG N . 17621 1 539 . 1 1 74 74 GLU H H 1 8.339 0.001 . 1 . . . . 787 GLU H . 17621 1 540 . 1 1 74 74 GLU HA H 1 4.277 0.001 . 1 . . . . 787 GLU HA . 17621 1 541 . 1 1 74 74 GLU HB2 H 1 1.995 0.001 . 2 . . . . 787 GLU HB2 . 17621 1 542 . 1 1 74 74 GLU HB3 H 1 2.101 0.001 . 2 . . . . 787 GLU HB3 . 17621 1 543 . 1 1 74 74 GLU HG2 H 1 2.281 0.001 . 2 . . . . 787 GLU HG2 . 17621 1 544 . 1 1 74 74 GLU HG3 H 1 2.360 0.001 . 2 . . . . 787 GLU HG3 . 17621 1 545 . 1 1 74 74 GLU CA C 13 56.820 0.010 . 1 . . . . 787 GLU CA . 17621 1 546 . 1 1 74 74 GLU CB C 13 30.200 0.010 . 1 . . . . 787 GLU CB . 17621 1 547 . 1 1 74 74 GLU N N 15 121.220 0.010 . 1 . . . . 787 GLU N . 17621 1 548 . 1 1 75 75 ASP H H 1 8.339 0.001 . 1 . . . . 788 ASP H . 17621 1 549 . 1 1 75 75 ASP HA H 1 4.609 0.001 . 1 . . . . 788 ASP HA . 17621 1 550 . 1 1 75 75 ASP HB2 H 1 2.662 0.001 . 2 . . . . 788 ASP HB2 . 17621 1 551 . 1 1 75 75 ASP HB3 H 1 2.744 0.001 . 2 . . . . 788 ASP HB3 . 17621 1 552 . 1 1 75 75 ASP CA C 13 54.280 0.010 . 1 . . . . 788 ASP CA . 17621 1 553 . 1 1 75 75 ASP CB C 13 40.680 0.010 . 1 . . . . 788 ASP CB . 17621 1 554 . 1 1 75 75 ASP N N 15 120.350 0.010 . 1 . . . . 788 ASP N . 17621 1 555 . 1 1 76 76 LEU H H 1 8.017 0.001 . 1 . . . . 789 LEU H . 17621 1 556 . 1 1 76 76 LEU HA H 1 4.324 0.001 . 1 . . . . 789 LEU HA . 17621 1 557 . 1 1 76 76 LEU HB2 H 1 1.577 0.001 . 2 . . . . 789 LEU HB2 . 17621 1 558 . 1 1 76 76 LEU HB3 H 1 1.667 0.001 . 2 . . . . 789 LEU HB3 . 17621 1 559 . 1 1 76 76 LEU HG H 1 1.642 0.001 . 1 . . . . 789 LEU HG . 17621 1 560 . 1 1 76 76 LEU CA C 13 54.990 0.010 . 1 . . . . 789 LEU CA . 17621 1 561 . 1 1 76 76 LEU CB C 13 42.240 0.010 . 1 . . . . 789 LEU CB . 17621 1 562 . 1 1 76 76 LEU N N 15 121.660 0.010 . 1 . . . . 789 LEU N . 17621 1 563 . 1 1 77 77 ASP H H 1 8.298 0.001 . 1 . . . . 790 ASP H . 17621 1 564 . 1 1 77 77 ASP HA H 1 4.639 0.001 . 1 . . . . 790 ASP HA . 17621 1 565 . 1 1 77 77 ASP HB2 H 1 2.797 0.001 . 2 . . . . 790 ASP HB2 . 17621 1 566 . 1 1 77 77 ASP HB3 H 1 2.602 0.001 . 2 . . . . 790 ASP HB3 . 17621 1 567 . 1 1 77 77 ASP CA C 13 54.080 0.010 . 1 . . . . 790 ASP CA . 17621 1 568 . 1 1 77 77 ASP CB C 13 40.710 0.010 . 1 . . . . 790 ASP CB . 17621 1 569 . 1 1 77 77 ASP N N 15 120.600 0.010 . 1 . . . . 790 ASP N . 17621 1 570 . 1 1 78 78 LEU H H 1 8.105 0.001 . 1 . . . . 791 LEU H . 17621 1 571 . 1 1 78 78 LEU HA H 1 4.379 0.001 . 1 . . . . 791 LEU HA . 17621 1 572 . 1 1 78 78 LEU HG H 1 1.629 0.001 . 1 . . . . 791 LEU HG . 17621 1 573 . 1 1 78 78 LEU CA C 13 54.690 0.010 . 1 . . . . 791 LEU CA . 17621 1 574 . 1 1 78 78 LEU CB C 13 42.740 0.010 . 1 . . . . 791 LEU CB . 17621 1 575 . 1 1 78 78 LEU N N 15 122.400 0.010 . 1 . . . . 791 LEU N . 17621 1 576 . 1 1 79 79 ASP H H 1 7.945 0.001 . 1 . . . . 792 ASP H . 17621 1 577 . 1 1 79 79 ASP HA H 1 4.386 0.001 . 1 . . . . 792 ASP HA . 17621 1 578 . 1 1 79 79 ASP HB2 H 1 2.670 0.001 . 2 . . . . 792 ASP HB2 . 17621 1 579 . 1 1 79 79 ASP HB3 H 1 2.602 0.001 . 2 . . . . 792 ASP HB3 . 17621 1 580 . 1 1 79 79 ASP CA C 13 55.500 0.010 . 1 . . . . 792 ASP CA . 17621 1 581 . 1 1 79 79 ASP N N 15 125.990 0.010 . 1 . . . . 792 ASP N . 17621 1 stop_ save_