data_25076 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25076 _Entry.Title ; Solid-state NMR resonance assignments of the filament-forming CARD domain of the innate immunity signaling protein MAVS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-04 _Entry.Accession_date 2014-07-04 _Entry.Last_release_date 2015-08-31 _Entry.Original_release_date 2015-08-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Lichun He . . . 25076 2 Thorsten Luehrs . . . 25076 3 Christiane Ritter . . . 25076 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Helmholtz Centre for Infection Research' . 25076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 466 25076 '15N chemical shifts' 105 25076 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 . . 2015-08-31 . original BMRB . 25076 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25076 _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 ; Solid-state NMR resonance assignments of the filament-forming CARD domain of the innate immunity signaling protein MAVS ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _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 Lichun He . . . 25076 1 2 Thorsten Luehrs . . . 25076 1 3 Christiane Ritter . . . 25076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25076 _Assembly.ID 1 _Assembly.Name 'MAVS CARD filament' _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 'MAVS CARD' 1 $MAVS_CARD A . yes native no no . . . 25076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MAVS_CARD _Entity.Sf_category entity _Entity.Sf_framecode MAVS_CARD _Entity.Entry_ID 25076 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MAVS_CARD _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 ; GSMPFAEDKTYKYICRNFSN FCNVDVVEILPYLPCLTARD QDRLRATCTLSGNRDTLWHL FNTLQRRPGWVEYFIAALRG CELVDLADEVASVYQSYQPR TS ; _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 25109 . MAVS_CARD . . . . . 100.00 102 100.00 100.00 2.87e-69 . . . . 25076 1 2 no PDB 2MS7 . "High-resolution Solid-state Nmr Structure Of The Helical Signal Transduction Filament Mavs Card" . . . . . 100.00 102 100.00 100.00 2.87e-69 . . . . 25076 1 3 no PDB 2MS8 . "Solution Nmr Structure Of Mavs Card" . . . . . 100.00 102 100.00 100.00 2.87e-69 . . . . 25076 1 4 no PDB 2VGQ . "Crystal Structure Of Human Ips-1 Card" . . . . . 92.16 477 97.87 98.94 1.87e-62 . . . . 25076 1 5 no PDB 3J6C . "Cryo-em Structure Of Mavs Card Filament" . . . . . 91.18 93 98.92 98.92 4.12e-61 . . . . 25076 1 6 no PDB 3J6J . "3.6 Angstrom Resolution Mavs Filament Generated From Helical Reconstruction" . . . . . 95.10 97 98.97 98.97 1.49e-64 . . . . 25076 1 7 no PDB 4P4H . "Caught-in-action Signaling Complex Of Rig-i 2card Domain And Mavs Card Domain" . . . . . 99.02 108 97.03 99.01 5.17e-67 . . . . 25076 1 8 no DBJ BAA86585 . "KIAA1271 protein [Homo sapiens]" . . . . . 98.04 540 100.00 100.00 2.57e-67 . . . . 25076 1 9 no DBJ BAB14684 . "unnamed protein product [Homo sapiens]" . . . . . 98.04 404 100.00 100.00 8.14e-68 . . . . 25076 1 10 no DBJ BAC77356 . "putative NFkB activating protein [Homo sapiens]" . . . . . 98.04 540 99.00 99.00 1.72e-66 . . . . 25076 1 11 no DBJ BAC85473 . "unnamed protein product [Homo sapiens]" . . . . . 96.08 138 98.98 100.00 1.59e-65 . . . . 25076 1 12 no DBJ BAE79738 . "Ips-1 [Homo sapiens]" . . . . . 98.04 540 100.00 100.00 2.57e-67 . . . . 25076 1 13 no GB AAH44952 . "Virus-induced signaling adapter [Homo sapiens]" . . . . . 98.04 540 99.00 100.00 1.02e-66 . . . . 25076 1 14 no GB AAZ80417 . "mitochondrial anti-viral signaling protein [Homo sapiens]" . . . . . 98.04 540 99.00 100.00 1.02e-66 . . . . 25076 1 15 no GB ABA19229 . "CARDIF [Homo sapiens]" . . . . . 98.04 540 99.00 100.00 1.02e-66 . . . . 25076 1 16 no GB ABA54890 . "virus-induced signaling adapter [Homo sapiens]" . . . . . 98.04 540 100.00 100.00 2.57e-67 . . . . 25076 1 17 no GB ABR24162 . "virus-induced signaling adapter variant 1b [Homo sapiens]" . . . . . 96.08 124 98.98 100.00 2.59e-65 . . . . 25076 1 18 no REF NP_065797 . "mitochondrial antiviral-signaling protein isoform 1 [Homo sapiens]" . . . . . 98.04 540 100.00 100.00 2.57e-67 . . . . 25076 1 19 no REF XP_003821366 . "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" . . . . . 98.04 540 100.00 100.00 3.01e-67 . . . . 25076 1 20 no REF XP_008973040 . "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" . . . . . 98.04 540 100.00 100.00 3.01e-67 . . . . 25076 1 21 no REF XP_008973041 . "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" . . . . . 98.04 540 100.00 100.00 3.01e-67 . . . . 25076 1 22 no REF XP_009435017 . "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan troglodytes]" . . . . . 98.04 541 100.00 100.00 2.70e-67 . . . . 25076 1 23 no SP Q7Z434 . "RecName: Full=Mitochondrial antiviral-signaling protein; Short=MAVS; AltName: Full=CARD adapter inducing interferon beta; Short" . . . . . 98.04 540 100.00 100.00 2.57e-67 . . . . 25076 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 . 25076 1 2 0 SER . 25076 1 3 1 MET . 25076 1 4 2 PRO . 25076 1 5 3 PHE . 25076 1 6 4 ALA . 25076 1 7 5 GLU . 25076 1 8 6 ASP . 25076 1 9 7 LYS . 25076 1 10 8 THR . 25076 1 11 9 TYR . 25076 1 12 10 LYS . 25076 1 13 11 TYR . 25076 1 14 12 ILE . 25076 1 15 13 CYS . 25076 1 16 14 ARG . 25076 1 17 15 ASN . 25076 1 18 16 PHE . 25076 1 19 17 SER . 25076 1 20 18 ASN . 25076 1 21 19 PHE . 25076 1 22 20 CYS . 25076 1 23 21 ASN . 25076 1 24 22 VAL . 25076 1 25 23 ASP . 25076 1 26 24 VAL . 25076 1 27 25 VAL . 25076 1 28 26 GLU . 25076 1 29 27 ILE . 25076 1 30 28 LEU . 25076 1 31 29 PRO . 25076 1 32 30 TYR . 25076 1 33 31 LEU . 25076 1 34 32 PRO . 25076 1 35 33 CYS . 25076 1 36 34 LEU . 25076 1 37 35 THR . 25076 1 38 36 ALA . 25076 1 39 37 ARG . 25076 1 40 38 ASP . 25076 1 41 39 GLN . 25076 1 42 40 ASP . 25076 1 43 41 ARG . 25076 1 44 42 LEU . 25076 1 45 43 ARG . 25076 1 46 44 ALA . 25076 1 47 45 THR . 25076 1 48 46 CYS . 25076 1 49 47 THR . 25076 1 50 48 LEU . 25076 1 51 49 SER . 25076 1 52 50 GLY . 25076 1 53 51 ASN . 25076 1 54 52 ARG . 25076 1 55 53 ASP . 25076 1 56 54 THR . 25076 1 57 55 LEU . 25076 1 58 56 TRP . 25076 1 59 57 HIS . 25076 1 60 58 LEU . 25076 1 61 59 PHE . 25076 1 62 60 ASN . 25076 1 63 61 THR . 25076 1 64 62 LEU . 25076 1 65 63 GLN . 25076 1 66 64 ARG . 25076 1 67 65 ARG . 25076 1 68 66 PRO . 25076 1 69 67 GLY . 25076 1 70 68 TRP . 25076 1 71 69 VAL . 25076 1 72 70 GLU . 25076 1 73 71 TYR . 25076 1 74 72 PHE . 25076 1 75 73 ILE . 25076 1 76 74 ALA . 25076 1 77 75 ALA . 25076 1 78 76 LEU . 25076 1 79 77 ARG . 25076 1 80 78 GLY . 25076 1 81 79 CYS . 25076 1 82 80 GLU . 25076 1 83 81 LEU . 25076 1 84 82 VAL . 25076 1 85 83 ASP . 25076 1 86 84 LEU . 25076 1 87 85 ALA . 25076 1 88 86 ASP . 25076 1 89 87 GLU . 25076 1 90 88 VAL . 25076 1 91 89 ALA . 25076 1 92 90 SER . 25076 1 93 91 VAL . 25076 1 94 92 TYR . 25076 1 95 93 GLN . 25076 1 96 94 SER . 25076 1 97 95 TYR . 25076 1 98 96 GLN . 25076 1 99 97 PRO . 25076 1 100 98 ARG . 25076 1 101 99 THR . 25076 1 102 100 SER . 25076 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 25076 1 . SER 2 2 25076 1 . MET 3 3 25076 1 . PRO 4 4 25076 1 . PHE 5 5 25076 1 . ALA 6 6 25076 1 . GLU 7 7 25076 1 . ASP 8 8 25076 1 . LYS 9 9 25076 1 . THR 10 10 25076 1 . TYR 11 11 25076 1 . LYS 12 12 25076 1 . TYR 13 13 25076 1 . ILE 14 14 25076 1 . CYS 15 15 25076 1 . ARG 16 16 25076 1 . ASN 17 17 25076 1 . PHE 18 18 25076 1 . SER 19 19 25076 1 . ASN 20 20 25076 1 . PHE 21 21 25076 1 . CYS 22 22 25076 1 . ASN 23 23 25076 1 . VAL 24 24 25076 1 . ASP 25 25 25076 1 . VAL 26 26 25076 1 . VAL 27 27 25076 1 . GLU 28 28 25076 1 . ILE 29 29 25076 1 . LEU 30 30 25076 1 . PRO 31 31 25076 1 . TYR 32 32 25076 1 . LEU 33 33 25076 1 . PRO 34 34 25076 1 . CYS 35 35 25076 1 . LEU 36 36 25076 1 . THR 37 37 25076 1 . ALA 38 38 25076 1 . ARG 39 39 25076 1 . ASP 40 40 25076 1 . GLN 41 41 25076 1 . ASP 42 42 25076 1 . ARG 43 43 25076 1 . LEU 44 44 25076 1 . ARG 45 45 25076 1 . ALA 46 46 25076 1 . THR 47 47 25076 1 . CYS 48 48 25076 1 . THR 49 49 25076 1 . LEU 50 50 25076 1 . SER 51 51 25076 1 . GLY 52 52 25076 1 . ASN 53 53 25076 1 . ARG 54 54 25076 1 . ASP 55 55 25076 1 . THR 56 56 25076 1 . LEU 57 57 25076 1 . TRP 58 58 25076 1 . HIS 59 59 25076 1 . LEU 60 60 25076 1 . PHE 61 61 25076 1 . ASN 62 62 25076 1 . THR 63 63 25076 1 . LEU 64 64 25076 1 . GLN 65 65 25076 1 . ARG 66 66 25076 1 . ARG 67 67 25076 1 . PRO 68 68 25076 1 . GLY 69 69 25076 1 . TRP 70 70 25076 1 . VAL 71 71 25076 1 . GLU 72 72 25076 1 . TYR 73 73 25076 1 . PHE 74 74 25076 1 . ILE 75 75 25076 1 . ALA 76 76 25076 1 . ALA 77 77 25076 1 . LEU 78 78 25076 1 . ARG 79 79 25076 1 . GLY 80 80 25076 1 . CYS 81 81 25076 1 . GLU 82 82 25076 1 . LEU 83 83 25076 1 . VAL 84 84 25076 1 . ASP 85 85 25076 1 . LEU 86 86 25076 1 . ALA 87 87 25076 1 . ASP 88 88 25076 1 . GLU 89 89 25076 1 . VAL 90 90 25076 1 . ALA 91 91 25076 1 . SER 92 92 25076 1 . VAL 93 93 25076 1 . TYR 94 94 25076 1 . GLN 95 95 25076 1 . SER 96 96 25076 1 . TYR 97 97 25076 1 . GLN 98 98 25076 1 . PRO 99 99 25076 1 . ARG 100 100 25076 1 . THR 101 101 25076 1 . SER 102 102 25076 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 25076 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MAVS_CARD . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25076 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 25076 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MAVS_CARD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21-d . . . 25076 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25076 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'MAVS CARD' '[U-99% 13C; U-99% 15N]' . . 1 $MAVS_CARD . . 20 . . mM . . . . 25076 1 2 H2O 'Natural Abundance' . . . . . . 100 . . % . . . . 25076 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 25076 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 25076 1 pressure 1 . atm 25076 1 temperature 278 . K 25076 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 25076 _Software.ID 1 _Software.Name CcpNmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25076 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25076 1 'data analysis' 25076 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 25076 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25076 _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 . 600 . . . 25076 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 25076 _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 DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25076 1 2 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25076 1 3 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25076 1 4 '3D CANCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25076 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 25076 _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 adamantane 'methyl carbons' . . . . ppm 38.48 external direct 0.25144953 . . . . . . . . . 25076 1 N 15 adamantane 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 25076 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 25076 _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 DARR' . . . 25076 1 2 '3D NCACX' . . . 25076 1 3 '3D NCOCX' . . . 25076 1 4 '3D CANCO' . . . 25076 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr . . 25076 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 3 3 MET C C 13 174.680 0.082 . 1 . . . . 1 Met C . 25076 1 2 . 1 1 3 3 MET CA C 13 55.756 0.027 . 1 . . . . 1 Met CA . 25076 1 3 . 1 1 3 3 MET CB C 13 31.918 0.013 . 1 . . . . 1 Met CB . 25076 1 4 . 1 1 5 5 PHE CA C 13 60.296 0.000 . 1 . . . . 3 Phe CA . 25076 1 5 . 1 1 5 5 PHE CB C 13 40.211 0.000 . 1 . . . . 3 Phe CB . 25076 1 6 . 1 1 6 6 ALA C C 13 181.552 0.041 . 1 . . . . 4 Ala C . 25076 1 7 . 1 1 6 6 ALA CA C 13 55.546 0.034 . 1 . . . . 4 Ala CA . 25076 1 8 . 1 1 6 6 ALA CB C 13 20.028 0.017 . 1 . . . . 4 Ala CB . 25076 1 9 . 1 1 6 6 ALA N N 15 123.598 0.000 . 1 . . . . 4 Ala N . 25076 1 10 . 1 1 7 7 GLU C C 13 178.858 0.000 . 1 . . . . 5 Glu C . 25076 1 11 . 1 1 7 7 GLU CA C 13 61.525 0.020 . 1 . . . . 5 Glu CA . 25076 1 12 . 1 1 7 7 GLU CB C 13 29.475 0.026 . 1 . . . . 5 Glu CB . 25076 1 13 . 1 1 7 7 GLU CG C 13 39.348 0.012 . 1 . . . . 5 Glu CG . 25076 1 14 . 1 1 7 7 GLU CD C 13 183.157 0.012 . 1 . . . . 5 Glu CD . 25076 1 15 . 1 1 7 7 GLU N N 15 119.317 0.029 . 1 . . . . 5 Glu N . 25076 1 16 . 1 1 8 8 ASP C C 13 179.855 0.074 . 1 . . . . 6 Asp C . 25076 1 17 . 1 1 8 8 ASP CA C 13 58.114 0.083 . 1 . . . . 6 Asp CA . 25076 1 18 . 1 1 8 8 ASP CB C 13 41.974 0.001 . 1 . . . . 6 Asp CB . 25076 1 19 . 1 1 8 8 ASP N N 15 120.637 0.045 . 1 . . . . 6 Asp N . 25076 1 20 . 1 1 9 9 LYS C C 13 180.511 0.019 . 1 . . . . 7 Lys C . 25076 1 21 . 1 1 9 9 LYS CA C 13 58.677 0.079 . 1 . . . . 7 Lys CA . 25076 1 22 . 1 1 9 9 LYS CB C 13 32.083 0.078 . 1 . . . . 7 Lys CB . 25076 1 23 . 1 1 9 9 LYS CG C 13 24.110 0.025 . 1 . . . . 7 Lys CG . 25076 1 24 . 1 1 9 9 LYS CD C 13 28.587 0.104 . 1 . . . . 7 Lys CD . 25076 1 25 . 1 1 9 9 LYS CE C 13 41.983 0.067 . 1 . . . . 7 Lys CE . 25076 1 26 . 1 1 9 9 LYS N N 15 116.562 0.078 . 1 . . . . 7 Lys N . 25076 1 27 . 1 1 10 10 THR C C 13 176.773 0.062 . 1 . . . . 8 Thr C . 25076 1 28 . 1 1 10 10 THR CA C 13 68.654 0.114 . 1 . . . . 8 Thr CA . 25076 1 29 . 1 1 10 10 THR CB C 13 67.404 0.085 . 1 . . . . 8 Thr CB . 25076 1 30 . 1 1 10 10 THR CG2 C 13 21.761 0.053 . 1 . . . . 8 Thr CG2 . 25076 1 31 . 1 1 10 10 THR N N 15 119.184 0.082 . 1 . . . . 8 Thr N . 25076 1 32 . 1 1 11 11 TYR C C 13 178.340 0.027 . 1 . . . . 9 Tyr C . 25076 1 33 . 1 1 11 11 TYR CA C 13 62.242 0.089 . 1 . . . . 9 Tyr CA . 25076 1 34 . 1 1 11 11 TYR CB C 13 37.652 0.121 . 1 . . . . 9 Tyr CB . 25076 1 35 . 1 1 11 11 TYR CG C 13 130.578 0.053 . 1 . . . . 9 Tyr CG . 25076 1 36 . 1 1 11 11 TYR CD1 C 13 133.231 0.000 . 1 . . . . 9 Tyr CD* . 25076 1 37 . 1 1 11 11 TYR CD2 C 13 133.231 0.000 . 1 . . . . 9 Tyr CD* . 25076 1 38 . 1 1 11 11 TYR CE1 C 13 119.135 0.102 . 1 . . . . 9 Tyr CE* . 25076 1 39 . 1 1 11 11 TYR CE2 C 13 119.135 0.102 . 1 . . . . 9 Tyr CE* . 25076 1 40 . 1 1 11 11 TYR CZ C 13 158.253 0.098 . 1 . . . . 9 Tyr CZ . 25076 1 41 . 1 1 11 11 TYR N N 15 122.301 0.000 . 1 . . . . 9 Tyr N . 25076 1 42 . 1 1 12 12 LYS C C 13 179.152 0.018 . 1 . . . . 10 Lys C . 25076 1 43 . 1 1 12 12 LYS CA C 13 60.249 0.064 . 1 . . . . 10 Lys CA . 25076 1 44 . 1 1 12 12 LYS CB C 13 32.190 0.027 . 1 . . . . 10 Lys CB . 25076 1 45 . 1 1 12 12 LYS CG C 13 26.293 0.010 . 1 . . . . 10 Lys CG . 25076 1 46 . 1 1 12 12 LYS CD C 13 29.174 0.051 . 1 . . . . 10 Lys CD . 25076 1 47 . 1 1 12 12 LYS CE C 13 42.852 0.159 . 1 . . . . 10 Lys CE . 25076 1 48 . 1 1 12 12 LYS N N 15 118.622 0.079 . 1 . . . . 10 Lys N . 25076 1 49 . 1 1 13 13 TYR C C 13 178.731 0.014 . 1 . . . . 11 Tyr C . 25076 1 50 . 1 1 13 13 TYR CA C 13 63.059 0.088 . 1 . . . . 11 Tyr CA . 25076 1 51 . 1 1 13 13 TYR CB C 13 38.576 0.063 . 1 . . . . 11 Tyr CB . 25076 1 52 . 1 1 13 13 TYR CG C 13 131.004 0.110 . 1 . . . . 11 Tyr CG . 25076 1 53 . 1 1 13 13 TYR CD1 C 13 133.370 0.051 . 1 . . . . 11 Tyr CD* . 25076 1 54 . 1 1 13 13 TYR CD2 C 13 133.370 0.051 . 1 . . . . 11 Tyr CD* . 25076 1 55 . 1 1 13 13 TYR CE1 C 13 118.792 0.086 . 1 . . . . 11 Tyr CE* . 25076 1 56 . 1 1 13 13 TYR CE2 C 13 118.792 0.086 . 1 . . . . 11 Tyr CE* . 25076 1 57 . 1 1 13 13 TYR CZ C 13 157.830 0.155 . 1 . . . . 11 Tyr CZ . 25076 1 58 . 1 1 13 13 TYR N N 15 120.083 0.043 . 1 . . . . 11 Tyr N . 25076 1 59 . 1 1 14 14 ILE C C 13 177.659 0.000 . 1 . . . . 12 Ile C . 25076 1 60 . 1 1 14 14 ILE CA C 13 66.015 0.034 . 1 . . . . 12 Ile CA . 25076 1 61 . 1 1 14 14 ILE CB C 13 38.009 0.073 . 1 . . . . 12 Ile CB . 25076 1 62 . 1 1 14 14 ILE CG1 C 13 28.323 0.063 . 1 . . . . 12 Ile CG1 . 25076 1 63 . 1 1 14 14 ILE CG2 C 13 15.233 0.076 . 1 . . . . 12 Ile CG2 . 25076 1 64 . 1 1 14 14 ILE CD1 C 13 15.075 0.052 . 1 . . . . 12 Ile CD1 . 25076 1 65 . 1 1 14 14 ILE N N 15 122.522 0.036 . 1 . . . . 12 Ile N . 25076 1 66 . 1 1 15 15 CYS C C 13 178.309 0.005 . 1 . . . . 13 Cys C . 25076 1 67 . 1 1 15 15 CYS CA C 13 63.202 0.068 . 1 . . . . 13 Cys CA . 25076 1 68 . 1 1 15 15 CYS CB C 13 27.547 0.080 . 1 . . . . 13 Cys CB . 25076 1 69 . 1 1 15 15 CYS N N 15 112.581 0.175 . 1 . . . . 13 Cys N . 25076 1 70 . 1 1 16 16 ARG C C 13 176.411 0.059 . 1 . . . . 14 Arg C . 25076 1 71 . 1 1 16 16 ARG CA C 13 58.672 0.088 . 1 . . . . 14 Arg CA . 25076 1 72 . 1 1 16 16 ARG CB C 13 31.010 0.090 . 1 . . . . 14 Arg CB . 25076 1 73 . 1 1 16 16 ARG CG C 13 28.700 0.012 . 1 . . . . 14 Arg CG . 25076 1 74 . 1 1 16 16 ARG CD C 13 43.828 0.062 . 1 . . . . 14 Arg CD . 25076 1 75 . 1 1 16 16 ARG CZ C 13 160.156 0.019 . 1 . . . . 14 Arg CZ . 25076 1 76 . 1 1 16 16 ARG N N 15 117.750 0.060 . 1 . . . . 14 Arg N . 25076 1 77 . 1 1 17 17 ASN C C 13 175.625 0.012 . 1 . . . . 15 Asn C . 25076 1 78 . 1 1 17 17 ASN CA C 13 52.774 0.052 . 1 . . . . 15 Asn CA . 25076 1 79 . 1 1 17 17 ASN CB C 13 39.152 0.028 . 1 . . . . 15 Asn CB . 25076 1 80 . 1 1 17 17 ASN CG C 13 178.309 0.057 . 1 . . . . 15 Asn CG . 25076 1 81 . 1 1 17 17 ASN N N 15 117.680 0.073 . 1 . . . . 15 Asn N . 25076 1 82 . 1 1 17 17 ASN ND2 N 15 117.368 0.046 . 1 . . . . 15 Asn ND2 . 25076 1 83 . 1 1 18 18 PHE C C 13 178.378 0.027 . 1 . . . . 16 Phe C . 25076 1 84 . 1 1 18 18 PHE CA C 13 63.562 0.061 . 1 . . . . 16 Phe CA . 25076 1 85 . 1 1 18 18 PHE CB C 13 41.185 0.121 . 1 . . . . 16 Phe CB . 25076 1 86 . 1 1 18 18 PHE CG C 13 139.064 0.011 . 1 . . . . 16 Phe CG . 25076 1 87 . 1 1 18 18 PHE CD1 C 13 131.670 0.069 . 1 . . . . 16 Phe CD* . 25076 1 88 . 1 1 18 18 PHE CD2 C 13 131.670 0.069 . 1 . . . . 16 Phe CD* . 25076 1 89 . 1 1 18 18 PHE CE1 C 13 130.947 0.116 . 1 . . . . 16 Phe CE* . 25076 1 90 . 1 1 18 18 PHE CE2 C 13 130.947 0.116 . 1 . . . . 16 Phe CE* . 25076 1 91 . 1 1 18 18 PHE CZ C 13 130.223 0.066 . 1 . . . . 16 Phe CZ . 25076 1 92 . 1 1 18 18 PHE N N 15 121.932 0.000 . 1 . . . . 16 Phe N . 25076 1 93 . 1 1 19 19 SER C C 13 177.011 0.022 . 1 . . . . 17 Ser C . 25076 1 94 . 1 1 19 19 SER CA C 13 62.275 0.028 . 1 . . . . 17 Ser CA . 25076 1 95 . 1 1 19 19 SER CB C 13 63.432 0.057 . 1 . . . . 17 Ser CB . 25076 1 96 . 1 1 19 19 SER N N 15 111.605 0.060 . 1 . . . . 17 Ser N . 25076 1 97 . 1 1 20 20 ASN C C 13 176.188 0.050 . 1 . . . . 18 Asn C . 25076 1 98 . 1 1 20 20 ASN CA C 13 55.171 0.051 . 1 . . . . 18 Asn CA . 25076 1 99 . 1 1 20 20 ASN CB C 13 37.521 0.073 . 1 . . . . 18 Asn CB . 25076 1 100 . 1 1 20 20 ASN CG C 13 177.109 0.064 . 1 . . . . 18 Asn CG . 25076 1 101 . 1 1 20 20 ASN N N 15 120.284 0.093 . 1 . . . . 18 Asn N . 25076 1 102 . 1 1 20 20 ASN ND2 N 15 112.814 0.131 . 1 . . . . 18 Asn ND2 . 25076 1 103 . 1 1 21 21 PHE C C 13 175.920 0.078 . 1 . . . . 19 Phe C . 25076 1 104 . 1 1 21 21 PHE CA C 13 58.859 0.113 . 1 . . . . 19 Phe CA . 25076 1 105 . 1 1 21 21 PHE CB C 13 40.266 0.101 . 1 . . . . 19 Phe CB . 25076 1 106 . 1 1 21 21 PHE CG C 13 141.557 0.075 . 1 . . . . 19 Phe CG . 25076 1 107 . 1 1 21 21 PHE CD1 C 13 133.303 0.045 . 1 . . . . 19 Phe CD* . 25076 1 108 . 1 1 21 21 PHE CD2 C 13 133.303 0.045 . 1 . . . . 19 Phe CD* . 25076 1 109 . 1 1 21 21 PHE CE1 C 13 131.272 0.062 . 1 . . . . 19 Phe CE* . 25076 1 110 . 1 1 21 21 PHE CE2 C 13 131.272 0.062 . 1 . . . . 19 Phe CE* . 25076 1 111 . 1 1 21 21 PHE CZ C 13 129.309 0.025 . 1 . . . . 19 Phe CZ . 25076 1 112 . 1 1 21 21 PHE N N 15 115.582 0.029 . 1 . . . . 19 Phe N . 25076 1 113 . 1 1 22 22 CYS C C 13 174.003 0.163 . 1 . . . . 20 Cys C . 25076 1 114 . 1 1 22 22 CYS CA C 13 63.055 0.107 . 1 . . . . 20 Cys CA . 25076 1 115 . 1 1 22 22 CYS CB C 13 28.000 0.014 . 1 . . . . 20 Cys CB . 25076 1 116 . 1 1 22 22 CYS N N 15 113.805 0.063 . 1 . . . . 20 Cys N . 25076 1 117 . 1 1 23 23 ASN C C 13 175.631 0.055 . 1 . . . . 21 Asn C . 25076 1 118 . 1 1 23 23 ASN CA C 13 53.227 0.086 . 1 . . . . 21 Asn CA . 25076 1 119 . 1 1 23 23 ASN CB C 13 38.706 0.053 . 1 . . . . 21 Asn CB . 25076 1 120 . 1 1 23 23 ASN CG C 13 177.593 0.115 . 1 . . . . 21 Asn CG . 25076 1 121 . 1 1 23 23 ASN N N 15 115.462 0.154 . 1 . . . . 21 Asn N . 25076 1 122 . 1 1 24 24 VAL C C 13 173.886 0.057 . 1 . . . . 22 Val C . 25076 1 123 . 1 1 24 24 VAL CA C 13 64.697 0.061 . 1 . . . . 22 Val CA . 25076 1 124 . 1 1 24 24 VAL CB C 13 32.278 0.056 . 1 . . . . 22 Val CB . 25076 1 125 . 1 1 24 24 VAL CG1 C 13 21.919 0.034 . 1 . . . . 22 Val CG1 . 25076 1 126 . 1 1 24 24 VAL CG2 C 13 24.346 0.020 . 1 . . . . 22 Val CG2 . 25076 1 127 . 1 1 24 24 VAL N N 15 121.072 0.054 . 1 . . . . 22 Val N . 25076 1 128 . 1 1 25 25 ASP C C 13 176.482 0.097 . 1 . . . . 23 Asp C . 25076 1 129 . 1 1 25 25 ASP CA C 13 53.184 0.061 . 1 . . . . 23 Asp CA . 25076 1 130 . 1 1 25 25 ASP CB C 13 43.153 0.034 . 1 . . . . 23 Asp CB . 25076 1 131 . 1 1 25 25 ASP CG C 13 180.871 0.000 . 1 . . . . 23 Asp CG . 25076 1 132 . 1 1 25 25 ASP N N 15 129.216 0.047 . 1 . . . . 23 Asp N . 25076 1 133 . 1 1 26 26 VAL C C 13 176.543 0.070 . 1 . . . . 24 Val C . 25076 1 134 . 1 1 26 26 VAL CA C 13 67.252 0.107 . 1 . . . . 24 Val CA . 25076 1 135 . 1 1 26 26 VAL CB C 13 32.638 0.073 . 1 . . . . 24 Val CB . 25076 1 136 . 1 1 26 26 VAL CG1 C 13 23.800 0.050 . 1 . . . . 24 Val CG1 . 25076 1 137 . 1 1 26 26 VAL CG2 C 13 21.179 0.086 . 1 . . . . 24 Val CG2 . 25076 1 138 . 1 1 26 26 VAL N N 15 126.665 0.230 . 1 . . . . 24 Val N . 25076 1 139 . 1 1 27 27 VAL C C 13 178.996 0.061 . 1 . . . . 25 Val C . 25076 1 140 . 1 1 27 27 VAL CA C 13 67.607 0.105 . 1 . . . . 25 Val CA . 25076 1 141 . 1 1 27 27 VAL CB C 13 31.583 0.110 . 1 . . . . 25 Val CB . 25076 1 142 . 1 1 27 27 VAL CG1 C 13 24.574 0.003 . 1 . . . . 25 Val CG1 . 25076 1 143 . 1 1 27 27 VAL CG2 C 13 22.272 0.021 . 1 . . . . 25 Val CG2 . 25076 1 144 . 1 1 27 27 VAL N N 15 118.257 0.092 . 1 . . . . 25 Val N . 25076 1 145 . 1 1 28 28 GLU C C 13 177.417 0.057 . 1 . . . . 26 Glu C . 25076 1 146 . 1 1 28 28 GLU CA C 13 59.344 0.036 . 1 . . . . 26 Glu CA . 25076 1 147 . 1 1 28 28 GLU CB C 13 31.402 0.047 . 1 . . . . 26 Glu CB . 25076 1 148 . 1 1 28 28 GLU CG C 13 37.593 0.013 . 1 . . . . 26 Glu CG . 25076 1 149 . 1 1 28 28 GLU CD C 13 182.802 0.023 . 1 . . . . 26 Glu CD . 25076 1 150 . 1 1 28 28 GLU N N 15 121.457 0.071 . 1 . . . . 26 Glu N . 25076 1 151 . 1 1 29 29 ILE C C 13 177.534 0.065 . 1 . . . . 27 Ile C . 25076 1 152 . 1 1 29 29 ILE CA C 13 63.953 0.055 . 1 . . . . 27 Ile CA . 25076 1 153 . 1 1 29 29 ILE CB C 13 40.557 0.048 . 1 . . . . 27 Ile CB . 25076 1 154 . 1 1 29 29 ILE CG1 C 13 32.612 0.054 . 1 . . . . 27 Ile CG1 . 25076 1 155 . 1 1 29 29 ILE CG2 C 13 16.954 0.058 . 1 . . . . 27 Ile CG2 . 25076 1 156 . 1 1 29 29 ILE CD1 C 13 14.686 0.071 . 1 . . . . 27 Ile CD1 . 25076 1 157 . 1 1 29 29 ILE N N 15 114.319 0.079 . 1 . . . . 27 Ile N . 25076 1 158 . 1 1 30 30 LEU C C 13 177.289 0.008 . 1 . . . . 28 Leu C . 25076 1 159 . 1 1 30 30 LEU CA C 13 59.602 0.070 . 1 . . . . 28 Leu CA . 25076 1 160 . 1 1 30 30 LEU CB C 13 40.347 0.118 . 1 . . . . 28 Leu CB . 25076 1 161 . 1 1 30 30 LEU CG C 13 26.628 0.098 . 1 . . . . 28 Leu CG . 25076 1 162 . 1 1 30 30 LEU CD1 C 13 23.653 0.022 . 1 . . . . 28 Leu CD1 . 25076 1 163 . 1 1 30 30 LEU N N 15 123.388 0.123 . 1 . . . . 28 Leu N . 25076 1 164 . 1 1 31 31 PRO C C 13 176.587 0.056 . 1 . . . . 29 Pro C . 25076 1 165 . 1 1 31 31 PRO CA C 13 64.708 0.061 . 1 . . . . 29 Pro CA . 25076 1 166 . 1 1 31 31 PRO CB C 13 30.249 0.065 . 1 . . . . 29 Pro CB . 25076 1 167 . 1 1 31 31 PRO CG C 13 29.254 0.048 . 1 . . . . 29 Pro CG . 25076 1 168 . 1 1 31 31 PRO CD C 13 51.225 0.055 . 1 . . . . 29 Pro CD . 25076 1 169 . 1 1 31 31 PRO N N 15 131.885 0.060 . 1 . . . . 29 Pro N . 25076 1 170 . 1 1 32 32 TYR C C 13 174.160 0.068 . 1 . . . . 30 Tyr C . 25076 1 171 . 1 1 32 32 TYR CA C 13 58.003 0.044 . 1 . . . . 30 Tyr CA . 25076 1 172 . 1 1 32 32 TYR CB C 13 38.496 0.102 . 1 . . . . 30 Tyr CB . 25076 1 173 . 1 1 32 32 TYR CG C 13 131.235 0.080 . 1 . . . . 30 Tyr CG . 25076 1 174 . 1 1 32 32 TYR CD1 C 13 133.541 0.018 . 1 . . . . 30 Tyr CD* . 25076 1 175 . 1 1 32 32 TYR CD2 C 13 133.541 0.018 . 1 . . . . 30 Tyr CD* . 25076 1 176 . 1 1 32 32 TYR CE1 C 13 118.508 0.098 . 1 . . . . 30 Tyr CE* . 25076 1 177 . 1 1 32 32 TYR CE2 C 13 118.508 0.098 . 1 . . . . 30 Tyr CE* . 25076 1 178 . 1 1 32 32 TYR CZ C 13 158.228 0.076 . 1 . . . . 30 Tyr CZ . 25076 1 179 . 1 1 32 32 TYR N N 15 112.025 0.092 . 1 . . . . 30 Tyr N . 25076 1 180 . 1 1 33 33 LEU C C 13 174.973 0.016 . 1 . . . . 31 Leu C . 25076 1 181 . 1 1 33 33 LEU CA C 13 51.568 0.028 . 1 . . . . 31 Leu CA . 25076 1 182 . 1 1 33 33 LEU CB C 13 42.800 0.072 . 1 . . . . 31 Leu CB . 25076 1 183 . 1 1 33 33 LEU CG C 13 28.970 0.125 . 1 . . . . 31 Leu CG . 25076 1 184 . 1 1 33 33 LEU CD1 C 13 25.118 0.058 . 1 . . . . 31 Leu CD1 . 25076 1 185 . 1 1 33 33 LEU N N 15 117.601 0.026 . 1 . . . . 31 Leu N . 25076 1 186 . 1 1 34 34 PRO C C 13 174.393 0.000 . 1 . . . . 32 Pro C . 25076 1 187 . 1 1 34 34 PRO CA C 13 64.693 0.067 . 1 . . . . 32 Pro CA . 25076 1 188 . 1 1 34 34 PRO CB C 13 31.698 0.018 . 1 . . . . 32 Pro CB . 25076 1 189 . 1 1 34 34 PRO CG C 13 27.698 0.052 . 1 . . . . 32 Pro CG . 25076 1 190 . 1 1 34 34 PRO CD C 13 51.757 0.102 . 1 . . . . 32 Pro CD . 25076 1 191 . 1 1 34 34 PRO N N 15 137.590 0.133 . 1 . . . . 32 Pro N . 25076 1 192 . 1 1 35 35 CYS C C 13 174.542 0.003 . 1 . . . . 33 Cys C . 25076 1 193 . 1 1 35 35 CYS CA C 13 55.646 0.101 . 1 . . . . 33 Cys CA . 25076 1 194 . 1 1 35 35 CYS CB C 13 29.931 0.037 . 1 . . . . 33 Cys CB . 25076 1 195 . 1 1 35 35 CYS N N 15 111.712 0.194 . 1 . . . . 33 Cys N . 25076 1 196 . 1 1 36 36 LEU C C 13 178.440 0.065 . 1 . . . . 34 Leu C . 25076 1 197 . 1 1 36 36 LEU CA C 13 54.111 0.070 . 1 . . . . 34 Leu CA . 25076 1 198 . 1 1 36 36 LEU CB C 13 42.117 0.089 . 1 . . . . 34 Leu CB . 25076 1 199 . 1 1 36 36 LEU CG C 13 28.606 0.079 . 1 . . . . 34 Leu CG . 25076 1 200 . 1 1 36 36 LEU CD1 C 13 27.319 0.059 . 1 . . . . 34 Leu CD1 . 25076 1 201 . 1 1 36 36 LEU CD2 C 13 24.040 0.058 . 1 . . . . 34 Leu CD2 . 25076 1 202 . 1 1 36 36 LEU N N 15 120.907 0.065 . 1 . . . . 34 Leu N . 25076 1 203 . 1 1 37 37 THR C C 13 176.074 0.062 . 1 . . . . 35 Thr C . 25076 1 204 . 1 1 37 37 THR CA C 13 61.318 0.062 . 1 . . . . 35 Thr CA . 25076 1 205 . 1 1 37 37 THR CB C 13 72.309 0.017 . 1 . . . . 35 Thr CB . 25076 1 206 . 1 1 37 37 THR CG2 C 13 21.913 0.053 . 1 . . . . 35 Thr CG2 . 25076 1 207 . 1 1 37 37 THR N N 15 115.955 0.020 . 1 . . . . 35 Thr N . 25076 1 208 . 1 1 38 38 ALA C C 13 181.138 0.099 . 1 . . . . 36 Ala C . 25076 1 209 . 1 1 38 38 ALA CA C 13 55.572 0.089 . 1 . . . . 36 Ala CA . 25076 1 210 . 1 1 38 38 ALA CB C 13 19.208 0.078 . 1 . . . . 36 Ala CB . 25076 1 211 . 1 1 38 38 ALA N N 15 123.379 0.195 . 1 . . . . 36 Ala N . 25076 1 212 . 1 1 39 39 ARG C C 13 178.626 0.059 . 1 . . . . 37 Arg C . 25076 1 213 . 1 1 39 39 ARG CA C 13 60.360 0.055 . 1 . . . . 37 Arg CA . 25076 1 214 . 1 1 39 39 ARG CB C 13 30.939 0.076 . 1 . . . . 37 Arg CB . 25076 1 215 . 1 1 39 39 ARG CG C 13 27.143 0.043 . 1 . . . . 37 Arg CG . 25076 1 216 . 1 1 39 39 ARG CZ C 13 160.240 0.106 . 1 . . . . 37 Arg CZ . 25076 1 217 . 1 1 39 39 ARG N N 15 115.560 0.181 . 1 . . . . 37 Arg N . 25076 1 218 . 1 1 40 40 ASP C C 13 178.407 0.033 . 1 . . . . 38 Asp C . 25076 1 219 . 1 1 40 40 ASP CA C 13 57.657 0.053 . 1 . . . . 38 Asp CA . 25076 1 220 . 1 1 40 40 ASP CB C 13 41.338 0.066 . 1 . . . . 38 Asp CB . 25076 1 221 . 1 1 40 40 ASP N N 15 120.005 0.054 . 1 . . . . 38 Asp N . 25076 1 222 . 1 1 41 41 GLN C C 13 178.565 0.049 . 1 . . . . 39 Gln C . 25076 1 223 . 1 1 41 41 GLN CA C 13 61.000 0.069 . 1 . . . . 39 Gln CA . 25076 1 224 . 1 1 41 41 GLN CB C 13 27.166 0.047 . 1 . . . . 39 Gln CB . 25076 1 225 . 1 1 41 41 GLN CG C 13 32.559 0.098 . 1 . . . . 39 Gln CG . 25076 1 226 . 1 1 41 41 GLN CD C 13 177.313 0.103 . 1 . . . . 39 Gln CD . 25076 1 227 . 1 1 41 41 GLN N N 15 119.987 0.112 . 1 . . . . 39 Gln N . 25076 1 228 . 1 1 41 41 GLN NE2 N 15 106.642 0.002 . 1 . . . . 39 Gln NE2 . 25076 1 229 . 1 1 42 42 ASP C C 13 180.508 0.080 . 1 . . . . 40 Asp C . 25076 1 230 . 1 1 42 42 ASP CA C 13 57.430 0.084 . 1 . . . . 40 Asp CA . 25076 1 231 . 1 1 42 42 ASP CB C 13 41.802 0.088 . 1 . . . . 40 Asp CB . 25076 1 232 . 1 1 42 42 ASP CG C 13 178.732 0.050 . 1 . . . . 40 Asp CG . 25076 1 233 . 1 1 42 42 ASP N N 15 117.204 0.255 . 1 . . . . 40 Asp N . 25076 1 234 . 1 1 43 43 ARG C C 13 180.347 0.052 . 1 . . . . 41 Arg C . 25076 1 235 . 1 1 43 43 ARG CA C 13 59.669 0.022 . 1 . . . . 41 Arg CA . 25076 1 236 . 1 1 43 43 ARG CB C 13 31.605 0.006 . 1 . . . . 41 Arg CB . 25076 1 237 . 1 1 43 43 ARG CG C 13 28.482 0.005 . 1 . . . . 41 Arg CG . 25076 1 238 . 1 1 43 43 ARG CD C 13 41.799 0.055 . 1 . . . . 41 Arg CD . 25076 1 239 . 1 1 43 43 ARG CZ C 13 160.154 0.057 . 1 . . . . 41 Arg CZ . 25076 1 240 . 1 1 43 43 ARG N N 15 121.048 0.031 . 1 . . . . 41 Arg N . 25076 1 241 . 1 1 44 44 LEU C C 13 179.495 0.056 . 1 . . . . 42 Leu C . 25076 1 242 . 1 1 44 44 LEU CA C 13 58.332 0.017 . 1 . . . . 42 Leu CA . 25076 1 243 . 1 1 44 44 LEU CB C 13 42.036 0.081 . 1 . . . . 42 Leu CB . 25076 1 244 . 1 1 44 44 LEU CG C 13 27.647 0.007 . 1 . . . . 42 Leu CG . 25076 1 245 . 1 1 44 44 LEU CD1 C 13 23.517 0.005 . 1 . . . . 42 Leu CD1 . 25076 1 246 . 1 1 44 44 LEU N N 15 121.396 0.069 . 1 . . . . 42 Leu N . 25076 1 247 . 1 1 45 45 ARG C C 13 179.681 0.011 . 1 . . . . 43 Arg C . 25076 1 248 . 1 1 45 45 ARG CA C 13 60.375 0.029 . 1 . . . . 43 Arg CA . 25076 1 249 . 1 1 45 45 ARG CB C 13 31.436 0.000 . 1 . . . . 43 Arg CB . 25076 1 250 . 1 1 45 45 ARG CG C 13 29.229 0.000 . 1 . . . . 43 Arg CG . 25076 1 251 . 1 1 45 45 ARG CD C 13 43.496 0.065 . 1 . . . . 43 Arg CD . 25076 1 252 . 1 1 45 45 ARG CZ C 13 158.563 0.031 . 1 . . . . 43 Arg CZ . 25076 1 253 . 1 1 45 45 ARG N N 15 117.608 0.040 . 1 . . . . 43 Arg N . 25076 1 254 . 1 1 45 45 ARG NH1 N 15 80.978 0.000 . 1 . . . . 43 Arg NH1 . 25076 1 255 . 1 1 46 46 ALA C C 13 180.981 0.045 . 1 . . . . 44 Ala C . 25076 1 256 . 1 1 46 46 ALA CA C 13 55.742 0.019 . 1 . . . . 44 Ala CA . 25076 1 257 . 1 1 46 46 ALA CB C 13 17.627 0.083 . 1 . . . . 44 Ala CB . 25076 1 258 . 1 1 46 46 ALA N N 15 123.872 0.024 . 1 . . . . 44 Ala N . 25076 1 259 . 1 1 47 47 THR C C 13 175.550 0.031 . 1 . . . . 45 Thr C . 25076 1 260 . 1 1 47 47 THR CA C 13 66.909 0.029 . 1 . . . . 45 Thr CA . 25076 1 261 . 1 1 47 47 THR CB C 13 68.935 0.024 . 1 . . . . 45 Thr CB . 25076 1 262 . 1 1 47 47 THR CG2 C 13 21.115 0.039 . 1 . . . . 45 Thr CG2 . 25076 1 263 . 1 1 47 47 THR N N 15 115.911 0.105 . 1 . . . . 45 Thr N . 25076 1 264 . 1 1 48 48 CYS C C 13 179.554 0.063 . 1 . . . . 46 Cys C . 25076 1 265 . 1 1 48 48 CYS CA C 13 62.512 0.047 . 1 . . . . 46 Cys CA . 25076 1 266 . 1 1 48 48 CYS CB C 13 26.291 0.032 . 1 . . . . 46 Cys CB . 25076 1 267 . 1 1 48 48 CYS N N 15 122.968 0.086 . 1 . . . . 46 Cys N . 25076 1 268 . 1 1 49 49 THR C C 13 174.073 0.112 . 1 . . . . 47 Thr C . 25076 1 269 . 1 1 49 49 THR CA C 13 67.209 0.036 . 1 . . . . 47 Thr CA . 25076 1 270 . 1 1 49 49 THR CB C 13 69.213 0.024 . 1 . . . . 47 Thr CB . 25076 1 271 . 1 1 49 49 THR CG2 C 13 22.592 0.015 . 1 . . . . 47 Thr CG2 . 25076 1 272 . 1 1 49 49 THR N N 15 119.874 0.041 . 1 . . . . 47 Thr N . 25076 1 273 . 1 1 50 50 LEU C C 13 178.947 0.055 . 1 . . . . 48 Leu C . 25076 1 274 . 1 1 50 50 LEU CA C 13 57.470 0.036 . 1 . . . . 48 Leu CA . 25076 1 275 . 1 1 50 50 LEU CB C 13 44.103 0.085 . 1 . . . . 48 Leu CB . 25076 1 276 . 1 1 50 50 LEU CG C 13 27.190 0.053 . 1 . . . . 48 Leu CG . 25076 1 277 . 1 1 50 50 LEU CD1 C 13 24.294 0.023 . 1 . . . . 48 Leu CD1 . 25076 1 278 . 1 1 50 50 LEU N N 15 117.982 0.149 . 1 . . . . 48 Leu N . 25076 1 279 . 1 1 51 51 SER C C 13 175.205 0.006 . 1 . . . . 49 Ser C . 25076 1 280 . 1 1 51 51 SER CA C 13 59.542 0.036 . 1 . . . . 49 Ser CA . 25076 1 281 . 1 1 51 51 SER CB C 13 65.886 0.084 . 1 . . . . 49 Ser CB . 25076 1 282 . 1 1 51 51 SER N N 15 108.954 0.095 . 1 . . . . 49 Ser N . 25076 1 283 . 1 1 52 52 GLY C C 13 174.360 0.014 . 1 . . . . 50 Gly C . 25076 1 284 . 1 1 52 52 GLY CA C 13 44.155 0.051 . 1 . . . . 50 Gly CA . 25076 1 285 . 1 1 52 52 GLY N N 15 108.091 0.099 . 1 . . . . 50 Gly N . 25076 1 286 . 1 1 53 53 ASN C C 13 178.611 0.046 . 1 . . . . 51 Asn C . 25076 1 287 . 1 1 53 53 ASN CA C 13 60.072 0.020 . 1 . . . . 51 Asn CA . 25076 1 288 . 1 1 53 53 ASN CB C 13 41.552 0.030 . 1 . . . . 51 Asn CB . 25076 1 289 . 1 1 53 53 ASN CG C 13 176.961 0.038 . 1 . . . . 51 Asn CG . 25076 1 290 . 1 1 53 53 ASN N N 15 119.113 0.034 . 1 . . . . 51 Asn N . 25076 1 291 . 1 1 53 53 ASN ND2 N 15 116.912 0.152 . 1 . . . . 51 Asn ND2 . 25076 1 292 . 1 1 54 54 ARG C C 13 179.702 0.055 . 1 . . . . 52 Arg C . 25076 1 293 . 1 1 54 54 ARG CA C 13 59.078 0.065 . 1 . . . . 52 Arg CA . 25076 1 294 . 1 1 54 54 ARG CB C 13 27.641 0.004 . 1 . . . . 52 Arg CB . 25076 1 295 . 1 1 54 54 ARG CD C 13 41.134 0.119 . 1 . . . . 52 Arg CD . 25076 1 296 . 1 1 54 54 ARG CZ C 13 159.439 0.015 . 1 . . . . 52 Arg CZ . 25076 1 297 . 1 1 54 54 ARG N N 15 119.345 0.040 . 1 . . . . 52 Arg N . 25076 1 298 . 1 1 55 55 ASP C C 13 178.904 0.049 . 1 . . . . 53 Asp C . 25076 1 299 . 1 1 55 55 ASP CA C 13 56.506 0.049 . 1 . . . . 53 Asp CA . 25076 1 300 . 1 1 55 55 ASP CB C 13 41.040 0.015 . 1 . . . . 53 Asp CB . 25076 1 301 . 1 1 55 55 ASP CG C 13 179.719 0.001 . 1 . . . . 53 Asp CG . 25076 1 302 . 1 1 55 55 ASP N N 15 116.473 0.084 . 1 . . . . 53 Asp N . 25076 1 303 . 1 1 56 56 THR C C 13 176.590 0.062 . 1 . . . . 54 Thr C . 25076 1 304 . 1 1 56 56 THR CA C 13 66.003 0.024 . 1 . . . . 54 Thr CA . 25076 1 305 . 1 1 56 56 THR CB C 13 67.526 0.076 . 1 . . . . 54 Thr CB . 25076 1 306 . 1 1 56 56 THR CG2 C 13 24.204 0.082 . 1 . . . . 54 Thr CG2 . 25076 1 307 . 1 1 56 56 THR N N 15 114.995 0.068 . 1 . . . . 54 Thr N . 25076 1 308 . 1 1 57 57 LEU C C 13 177.660 0.039 . 1 . . . . 55 Leu C . 25076 1 309 . 1 1 57 57 LEU CA C 13 59.343 0.022 . 1 . . . . 55 Leu CA . 25076 1 310 . 1 1 57 57 LEU CB C 13 42.785 0.072 . 1 . . . . 55 Leu CB . 25076 1 311 . 1 1 57 57 LEU CG C 13 27.341 0.010 . 1 . . . . 55 Leu CG . 25076 1 312 . 1 1 57 57 LEU CD1 C 13 23.682 0.001 . 1 . . . . 55 Leu CD1 . 25076 1 313 . 1 1 57 57 LEU N N 15 124.232 0.179 . 1 . . . . 55 Leu N . 25076 1 314 . 1 1 58 58 TRP C C 13 179.542 0.017 . 1 . . . . 56 Trp C . 25076 1 315 . 1 1 58 58 TRP CA C 13 63.814 0.078 . 1 . . . . 56 Trp CA . 25076 1 316 . 1 1 58 58 TRP CB C 13 29.934 0.003 . 1 . . . . 56 Trp CB . 25076 1 317 . 1 1 58 58 TRP CG C 13 111.056 0.093 . 1 . . . . 56 Trp CG . 25076 1 318 . 1 1 58 58 TRP CD1 C 13 125.928 0.029 . 1 . . . . 56 Trp CD1 . 25076 1 319 . 1 1 58 58 TRP CD2 C 13 126.117 0.084 . 1 . . . . 56 Trp CD2 . 25076 1 320 . 1 1 58 58 TRP CE2 C 13 139.059 0.064 . 1 . . . . 56 Trp CE2 . 25076 1 321 . 1 1 58 58 TRP CE3 C 13 129.979 0.000 . 1 . . . . 56 Trp CE3 . 25076 1 322 . 1 1 58 58 TRP CZ2 C 13 115.067 0.042 . 1 . . . . 56 Trp CZ2 . 25076 1 323 . 1 1 58 58 TRP CZ3 C 13 122.734 0.000 . 1 . . . . 56 Trp CZ3 . 25076 1 324 . 1 1 58 58 TRP N N 15 114.911 0.004 . 1 . . . . 56 Trp N . 25076 1 325 . 1 1 58 58 TRP NE1 N 15 129.084 0.081 . 1 . . . . 56 Trp NE1 . 25076 1 326 . 1 1 59 59 HIS C C 13 178.778 0.063 . 1 . . . . 57 His C . 25076 1 327 . 1 1 59 59 HIS CA C 13 59.358 0.059 . 1 . . . . 57 His CA . 25076 1 328 . 1 1 59 59 HIS CB C 13 31.440 0.002 . 1 . . . . 57 His CB . 25076 1 329 . 1 1 59 59 HIS CG C 13 136.968 0.039 . 1 . . . . 57 His CG . 25076 1 330 . 1 1 59 59 HIS CD2 C 13 118.252 0.027 . 1 . . . . 57 His CD2 . 25076 1 331 . 1 1 59 59 HIS CE1 C 13 139.728 0.064 . 1 . . . . 57 His CE1 . 25076 1 332 . 1 1 59 59 HIS N N 15 114.990 0.028 . 1 . . . . 57 His N . 25076 1 333 . 1 1 60 60 LEU C C 13 177.653 0.068 . 1 . . . . 58 Leu C . 25076 1 334 . 1 1 60 60 LEU CA C 13 59.133 0.082 . 1 . . . . 58 Leu CA . 25076 1 335 . 1 1 60 60 LEU CB C 13 40.759 0.117 . 1 . . . . 58 Leu CB . 25076 1 336 . 1 1 60 60 LEU CG C 13 27.729 0.066 . 1 . . . . 58 Leu CG . 25076 1 337 . 1 1 60 60 LEU CD1 C 13 23.639 0.053 . 1 . . . . 58 Leu CD1 . 25076 1 338 . 1 1 60 60 LEU CD2 C 13 26.795 0.054 . 1 . . . . 58 Leu CD2 . 25076 1 339 . 1 1 60 60 LEU N N 15 123.543 0.140 . 1 . . . . 58 Leu N . 25076 1 340 . 1 1 61 61 PHE C C 13 176.833 0.074 . 1 . . . . 59 Phe C . 25076 1 341 . 1 1 61 61 PHE CA C 13 59.502 0.040 . 1 . . . . 59 Phe CA . 25076 1 342 . 1 1 61 61 PHE CB C 13 36.530 0.105 . 1 . . . . 59 Phe CB . 25076 1 343 . 1 1 61 61 PHE CG C 13 138.235 0.001 . 1 . . . . 59 Phe CG . 25076 1 344 . 1 1 61 61 PHE CD1 C 13 131.384 0.002 . 1 . . . . 59 Phe CD* . 25076 1 345 . 1 1 61 61 PHE CD2 C 13 131.384 0.002 . 1 . . . . 59 Phe CD* . 25076 1 346 . 1 1 61 61 PHE CZ C 13 125.789 0.051 . 1 . . . . 59 Phe CZ . 25076 1 347 . 1 1 61 61 PHE N N 15 116.640 0.015 . 1 . . . . 59 Phe N . 25076 1 348 . 1 1 62 62 ASN C C 13 176.185 0.077 . 1 . . . . 60 Asn C . 25076 1 349 . 1 1 62 62 ASN CA C 13 57.121 0.119 . 1 . . . . 60 Asn CA . 25076 1 350 . 1 1 62 62 ASN CB C 13 40.479 0.034 . 1 . . . . 60 Asn CB . 25076 1 351 . 1 1 62 62 ASN CG C 13 176.235 0.000 . 1 . . . . 60 Asn CG . 25076 1 352 . 1 1 62 62 ASN N N 15 115.358 0.091 . 1 . . . . 60 Asn N . 25076 1 353 . 1 1 62 62 ASN ND2 N 15 111.496 0.100 . 1 . . . . 60 Asn ND2 . 25076 1 354 . 1 1 63 63 THR C C 13 177.191 0.000 . 1 . . . . 61 Thr C . 25076 1 355 . 1 1 63 63 THR CA C 13 66.816 0.082 . 1 . . . . 61 Thr CA . 25076 1 356 . 1 1 63 63 THR CB C 13 68.545 0.045 . 1 . . . . 61 Thr CB . 25076 1 357 . 1 1 63 63 THR CG2 C 13 22.186 0.140 . 1 . . . . 61 Thr CG2 . 25076 1 358 . 1 1 63 63 THR N N 15 113.766 0.088 . 1 . . . . 61 Thr N . 25076 1 359 . 1 1 64 64 LEU C C 13 176.939 0.027 . 1 . . . . 62 Leu C . 25076 1 360 . 1 1 64 64 LEU CA C 13 58.229 0.088 . 1 . . . . 62 Leu CA . 25076 1 361 . 1 1 64 64 LEU CB C 13 42.888 0.061 . 1 . . . . 62 Leu CB . 25076 1 362 . 1 1 64 64 LEU CG C 13 27.814 0.000 . 1 . . . . 62 Leu CG . 25076 1 363 . 1 1 64 64 LEU CD1 C 13 26.301 0.000 . 1 . . . . 62 Leu CD1 . 25076 1 364 . 1 1 64 64 LEU CD2 C 13 26.220 0.060 . 1 . . . . 62 Leu CD2 . 25076 1 365 . 1 1 64 64 LEU N N 15 123.466 0.184 . 1 . . . . 62 Leu N . 25076 1 366 . 1 1 65 65 GLN C C 13 174.504 0.000 . 1 . . . . 63 Gln C . 25076 1 367 . 1 1 65 65 GLN CA C 13 55.315 0.063 . 1 . . . . 63 Gln CA . 25076 1 368 . 1 1 65 65 GLN CB C 13 26.233 0.059 . 1 . . . . 63 Gln CB . 25076 1 369 . 1 1 65 65 GLN CG C 13 29.897 0.078 . 1 . . . . 63 Gln CG . 25076 1 370 . 1 1 65 65 GLN CD C 13 179.878 0.123 . 1 . . . . 63 Gln CD . 25076 1 371 . 1 1 65 65 GLN N N 15 106.902 0.116 . 1 . . . . 63 Gln N . 25076 1 372 . 1 1 65 65 GLN NE2 N 15 112.414 0.049 . 1 . . . . 63 Gln NE2 . 25076 1 373 . 1 1 66 66 ARG C C 13 175.697 0.051 . 1 . . . . 64 Arg C . 25076 1 374 . 1 1 66 66 ARG CA C 13 58.278 0.047 . 1 . . . . 64 Arg CA . 25076 1 375 . 1 1 66 66 ARG CB C 13 28.582 0.010 . 1 . . . . 64 Arg CB . 25076 1 376 . 1 1 66 66 ARG CD C 13 43.408 0.031 . 1 . . . . 64 Arg CD . 25076 1 377 . 1 1 66 66 ARG CZ C 13 160.146 0.055 . 1 . . . . 64 Arg CZ . 25076 1 378 . 1 1 66 66 ARG N N 15 116.733 0.014 . 1 . . . . 64 Arg N . 25076 1 379 . 1 1 66 66 ARG NE N 15 87.613 0.177 . 1 . . . . 64 Arg NE . 25076 1 380 . 1 1 66 66 ARG NH1 N 15 77.551 0.000 . 1 . . . . 64 Arg NH1 . 25076 1 381 . 1 1 67 67 ARG C C 13 173.932 0.054 . 1 . . . . 65 Arg C . 25076 1 382 . 1 1 67 67 ARG CA C 13 51.577 0.033 . 1 . . . . 65 Arg CA . 25076 1 383 . 1 1 67 67 ARG CZ C 13 158.500 0.058 . 1 . . . . 65 Arg CZ . 25076 1 384 . 1 1 67 67 ARG N N 15 119.428 0.000 . 1 . . . . 65 Arg N . 25076 1 385 . 1 1 68 68 PRO C C 13 178.709 0.036 . 1 . . . . 66 Pro C . 25076 1 386 . 1 1 68 68 PRO CA C 13 63.649 0.000 . 1 . . . . 66 Pro CA . 25076 1 387 . 1 1 68 68 PRO CB C 13 33.188 0.065 . 1 . . . . 66 Pro CB . 25076 1 388 . 1 1 68 68 PRO CG C 13 28.160 0.030 . 1 . . . . 66 Pro CG . 25076 1 389 . 1 1 68 68 PRO CD C 13 51.544 0.025 . 1 . . . . 66 Pro CD . 25076 1 390 . 1 1 68 68 PRO N N 15 134.834 0.088 . 1 . . . . 66 Pro N . 25076 1 391 . 1 1 69 69 GLY C C 13 176.850 0.051 . 1 . . . . 67 Gly C . 25076 1 392 . 1 1 69 69 GLY CA C 13 45.519 0.060 . 1 . . . . 67 Gly CA . 25076 1 393 . 1 1 69 69 GLY N N 15 114.977 0.074 . 1 . . . . 67 Gly N . 25076 1 394 . 1 1 70 70 TRP C C 13 178.244 0.017 . 1 . . . . 68 Trp C . 25076 1 395 . 1 1 70 70 TRP CA C 13 59.194 0.077 . 1 . . . . 68 Trp CA . 25076 1 396 . 1 1 70 70 TRP CB C 13 29.908 0.003 . 1 . . . . 68 Trp CB . 25076 1 397 . 1 1 70 70 TRP CG C 13 111.909 0.055 . 1 . . . . 68 Trp CG . 25076 1 398 . 1 1 70 70 TRP CD1 C 13 129.415 0.032 . 1 . . . . 68 Trp CD1 . 25076 1 399 . 1 1 70 70 TRP CE2 C 13 139.367 0.046 . 1 . . . . 68 Trp CE2 . 25076 1 400 . 1 1 70 70 TRP CE3 C 13 131.414 0.047 . 1 . . . . 68 Trp CE3 . 25076 1 401 . 1 1 70 70 TRP CZ2 C 13 116.522 0.079 . 1 . . . . 68 Trp CZ2 . 25076 1 402 . 1 1 70 70 TRP CZ3 C 13 120.343 0.007 . 1 . . . . 68 Trp CZ3 . 25076 1 403 . 1 1 70 70 TRP N N 15 118.549 0.007 . 1 . . . . 68 Trp N . 25076 1 404 . 1 1 70 70 TRP NE1 N 15 131.507 0.117 . 1 . . . . 68 Trp NE1 . 25076 1 405 . 1 1 71 71 VAL C C 13 178.798 0.035 . 1 . . . . 69 Val C . 25076 1 406 . 1 1 71 71 VAL CA C 13 68.102 0.045 . 1 . . . . 69 Val CA . 25076 1 407 . 1 1 71 71 VAL CB C 13 29.840 0.050 . 1 . . . . 69 Val CB . 25076 1 408 . 1 1 71 71 VAL CG1 C 13 21.595 0.061 . 1 . . . . 69 Val CG1 . 25076 1 409 . 1 1 71 71 VAL N N 15 122.493 0.056 . 1 . . . . 69 Val N . 25076 1 410 . 1 1 72 72 GLU C C 13 181.255 0.047 . 1 . . . . 70 Glu C . 25076 1 411 . 1 1 72 72 GLU CA C 13 60.513 0.075 . 1 . . . . 70 Glu CA . 25076 1 412 . 1 1 72 72 GLU CB C 13 29.297 0.056 . 1 . . . . 70 Glu CB . 25076 1 413 . 1 1 72 72 GLU CG C 13 37.135 0.069 . 1 . . . . 70 Glu CG . 25076 1 414 . 1 1 72 72 GLU CD C 13 183.395 0.070 . 1 . . . . 70 Glu CD . 25076 1 415 . 1 1 72 72 GLU N N 15 117.221 0.053 . 1 . . . . 70 Glu N . 25076 1 416 . 1 1 73 73 TYR C C 13 179.050 0.051 . 1 . . . . 71 Tyr C . 25076 1 417 . 1 1 73 73 TYR CA C 13 62.696 0.018 . 1 . . . . 71 Tyr CA . 25076 1 418 . 1 1 73 73 TYR CB C 13 39.615 0.000 . 1 . . . . 71 Tyr CB . 25076 1 419 . 1 1 73 73 TYR CG C 13 130.683 0.086 . 1 . . . . 71 Tyr CG . 25076 1 420 . 1 1 73 73 TYR CD1 C 13 133.707 0.000 . 1 . . . . 71 Tyr CD* . 25076 1 421 . 1 1 73 73 TYR CD2 C 13 133.707 0.000 . 1 . . . . 71 Tyr CD* . 25076 1 422 . 1 1 73 73 TYR CE1 C 13 119.323 0.068 . 1 . . . . 71 Tyr CE* . 25076 1 423 . 1 1 73 73 TYR CE2 C 13 119.323 0.068 . 1 . . . . 71 Tyr CE* . 25076 1 424 . 1 1 73 73 TYR CZ C 13 158.137 0.085 . 1 . . . . 71 Tyr CZ . 25076 1 425 . 1 1 73 73 TYR N N 15 115.458 0.000 . 1 . . . . 71 Tyr N . 25076 1 426 . 1 1 74 74 PHE C C 13 177.079 0.014 . 1 . . . . 72 Phe C . 25076 1 427 . 1 1 74 74 PHE CA C 13 60.455 0.042 . 1 . . . . 72 Phe CA . 25076 1 428 . 1 1 74 74 PHE CB C 13 40.225 0.007 . 1 . . . . 72 Phe CB . 25076 1 429 . 1 1 74 74 PHE CG C 13 138.886 0.043 . 1 . . . . 72 Phe CG . 25076 1 430 . 1 1 74 74 PHE CD1 C 13 131.615 0.000 . 1 . . . . 72 Phe CD* . 25076 1 431 . 1 1 74 74 PHE CD2 C 13 131.615 0.000 . 1 . . . . 72 Phe CD* . 25076 1 432 . 1 1 74 74 PHE CE1 C 13 129.864 0.069 . 1 . . . . 72 Phe CE* . 25076 1 433 . 1 1 74 74 PHE CE2 C 13 129.864 0.069 . 1 . . . . 72 Phe CE* . 25076 1 434 . 1 1 74 74 PHE N N 15 122.194 0.102 . 1 . . . . 72 Phe N . 25076 1 435 . 1 1 75 75 ILE C C 13 177.995 0.082 . 1 . . . . 73 Ile C . 25076 1 436 . 1 1 75 75 ILE CA C 13 67.169 0.075 . 1 . . . . 73 Ile CA . 25076 1 437 . 1 1 75 75 ILE CB C 13 39.433 0.107 . 1 . . . . 73 Ile CB . 25076 1 438 . 1 1 75 75 ILE CG1 C 13 30.453 0.065 . 1 . . . . 73 Ile CG1 . 25076 1 439 . 1 1 75 75 ILE CG2 C 13 18.065 0.016 . 1 . . . . 73 Ile CG2 . 25076 1 440 . 1 1 75 75 ILE CD1 C 13 15.247 0.093 . 1 . . . . 73 Ile CD1 . 25076 1 441 . 1 1 75 75 ILE N N 15 118.711 0.075 . 1 . . . . 73 Ile N . 25076 1 442 . 1 1 76 76 ALA C C 13 181.520 0.037 . 1 . . . . 74 Ala C . 25076 1 443 . 1 1 76 76 ALA CA C 13 55.625 0.084 . 1 . . . . 74 Ala CA . 25076 1 444 . 1 1 76 76 ALA CB C 13 18.541 0.064 . 1 . . . . 74 Ala CB . 25076 1 445 . 1 1 76 76 ALA N N 15 118.941 0.114 . 1 . . . . 74 Ala N . 25076 1 446 . 1 1 77 77 ALA C C 13 179.727 0.106 . 1 . . . . 75 Ala C . 25076 1 447 . 1 1 77 77 ALA CA C 13 55.583 0.089 . 1 . . . . 75 Ala CA . 25076 1 448 . 1 1 77 77 ALA CB C 13 20.164 0.062 . 1 . . . . 75 Ala CB . 25076 1 449 . 1 1 77 77 ALA N N 15 123.769 0.202 . 1 . . . . 75 Ala N . 25076 1 450 . 1 1 78 78 LEU C C 13 180.443 0.049 . 1 . . . . 76 Leu C . 25076 1 451 . 1 1 78 78 LEU CA C 13 58.519 0.071 . 1 . . . . 76 Leu CA . 25076 1 452 . 1 1 78 78 LEU CB C 13 42.086 0.065 . 1 . . . . 76 Leu CB . 25076 1 453 . 1 1 78 78 LEU CG C 13 26.684 0.001 . 1 . . . . 76 Leu CG . 25076 1 454 . 1 1 78 78 LEU CD1 C 13 25.645 0.042 . 1 . . . . 76 Leu CD1 . 25076 1 455 . 1 1 78 78 LEU CD2 C 13 24.037 0.003 . 1 . . . . 76 Leu CD2 . 25076 1 456 . 1 1 78 78 LEU N N 15 118.842 0.095 . 1 . . . . 76 Leu N . 25076 1 457 . 1 1 79 79 ARG C C 13 181.452 0.100 . 1 . . . . 77 Arg C . 25076 1 458 . 1 1 79 79 ARG CA C 13 61.644 0.071 . 1 . . . . 77 Arg CA . 25076 1 459 . 1 1 79 79 ARG CB C 13 29.632 0.028 . 1 . . . . 77 Arg CB . 25076 1 460 . 1 1 79 79 ARG CD C 13 43.345 0.102 . 1 . . . . 77 Arg CD . 25076 1 461 . 1 1 79 79 ARG CZ C 13 160.137 0.031 . 1 . . . . 77 Arg CZ . 25076 1 462 . 1 1 79 79 ARG N N 15 117.499 0.047 . 1 . . . . 77 Arg N . 25076 1 463 . 1 1 79 79 ARG NE N 15 81.09 0.030 . 1 . . . . 77 Arg NE . 25076 1 464 . 1 1 80 80 GLY C C 13 175.596 0.073 . 1 . . . . 78 Gly C . 25076 1 465 . 1 1 80 80 GLY CA C 13 46.828 0.063 . 1 . . . . 78 Gly CA . 25076 1 466 . 1 1 80 80 GLY N N 15 110.741 0.169 . 1 . . . . 78 Gly N . 25076 1 467 . 1 1 81 81 CYS C C 13 172.807 0.068 . 1 . . . . 79 Cys C . 25076 1 468 . 1 1 81 81 CYS CA C 13 60.167 0.074 . 1 . . . . 79 Cys CA . 25076 1 469 . 1 1 81 81 CYS CB C 13 28.119 0.061 . 1 . . . . 79 Cys CB . 25076 1 470 . 1 1 81 81 CYS N N 15 115.591 0.062 . 1 . . . . 79 Cys N . 25076 1 471 . 1 1 82 82 GLU C C 13 176.304 0.054 . 1 . . . . 80 Glu C . 25076 1 472 . 1 1 82 82 GLU CA C 13 58.523 0.081 . 1 . . . . 80 Glu CA . 25076 1 473 . 1 1 82 82 GLU CB C 13 26.107 0.092 . 1 . . . . 80 Glu CB . 25076 1 474 . 1 1 82 82 GLU CG C 13 37.213 0.085 . 1 . . . . 80 Glu CG . 25076 1 475 . 1 1 82 82 GLU CD C 13 183.979 0.061 . 1 . . . . 80 Glu CD . 25076 1 476 . 1 1 82 82 GLU N N 15 113.739 0.128 . 1 . . . . 80 Glu N . 25076 1 477 . 1 1 83 83 LEU C C 13 178.020 0.028 . 1 . . . . 81 Leu C . 25076 1 478 . 1 1 83 83 LEU CA C 13 53.568 0.102 . 1 . . . . 81 Leu CA . 25076 1 479 . 1 1 83 83 LEU CB C 13 40.280 0.079 . 1 . . . . 81 Leu CB . 25076 1 480 . 1 1 83 83 LEU CG C 13 26.679 0.054 . 1 . . . . 81 Leu CG . 25076 1 481 . 1 1 83 83 LEU CD1 C 13 27.934 0.054 . 1 . . . . 81 Leu CD1 . 25076 1 482 . 1 1 83 83 LEU CD2 C 13 24.156 0.062 . 1 . . . . 81 Leu CD2 . 25076 1 483 . 1 1 83 83 LEU N N 15 124.934 0.136 . 1 . . . . 81 Leu N . 25076 1 484 . 1 1 84 84 VAL C C 13 177.702 0.003 . 1 . . . . 82 Val C . 25076 1 485 . 1 1 84 84 VAL CA C 13 66.648 0.099 . 1 . . . . 82 Val CA . 25076 1 486 . 1 1 84 84 VAL CB C 13 31.983 0.096 . 1 . . . . 82 Val CB . 25076 1 487 . 1 1 84 84 VAL CG1 C 13 22.503 0.110 . 1 . . . . 82 Val CG1 . 25076 1 488 . 1 1 84 84 VAL CG2 C 13 21.674 0.064 . 1 . . . . 82 Val CG2 . 25076 1 489 . 1 1 84 84 VAL N N 15 115.529 0.040 . 1 . . . . 82 Val N . 25076 1 490 . 1 1 85 85 ASP C C 13 180.204 0.033 . 1 . . . . 83 Asp C . 25076 1 491 . 1 1 85 85 ASP CA C 13 58.048 0.019 . 1 . . . . 83 Asp CA . 25076 1 492 . 1 1 85 85 ASP CB C 13 40.406 0.054 . 1 . . . . 83 Asp CB . 25076 1 493 . 1 1 85 85 ASP N N 15 119.563 0.089 . 1 . . . . 83 Asp N . 25076 1 494 . 1 1 86 86 LEU C C 13 178.937 0.048 . 1 . . . . 84 Leu C . 25076 1 495 . 1 1 86 86 LEU CA C 13 57.495 0.066 . 1 . . . . 84 Leu CA . 25076 1 496 . 1 1 86 86 LEU CB C 13 42.832 0.056 . 1 . . . . 84 Leu CB . 25076 1 497 . 1 1 86 86 LEU CG C 13 26.916 0.051 . 1 . . . . 84 Leu CG . 25076 1 498 . 1 1 86 86 LEU CD2 C 13 24.389 0.004 . 1 . . . . 84 Leu CD2 . 25076 1 499 . 1 1 86 86 LEU N N 15 122.208 0.121 . 1 . . . . 84 Leu N . 25076 1 500 . 1 1 87 87 ALA C C 13 179.726 0.028 . 1 . . . . 85 Ala C . 25076 1 501 . 1 1 87 87 ALA CA C 13 55.979 0.071 . 1 . . . . 85 Ala CA . 25076 1 502 . 1 1 87 87 ALA CB C 13 19.334 0.061 . 1 . . . . 85 Ala CB . 25076 1 503 . 1 1 87 87 ALA N N 15 120.932 0.032 . 1 . . . . 85 Ala N . 25076 1 504 . 1 1 88 88 ASP C C 13 179.559 0.053 . 1 . . . . 86 Asp C . 25076 1 505 . 1 1 88 88 ASP CA C 13 57.560 0.074 . 1 . . . . 86 Asp CA . 25076 1 506 . 1 1 88 88 ASP CB C 13 40.462 0.077 . 1 . . . . 86 Asp CB . 25076 1 507 . 1 1 88 88 ASP N N 15 116.685 0.031 . 1 . . . . 86 Asp N . 25076 1 508 . 1 1 89 89 GLU C C 13 179.118 0.161 . 1 . . . . 87 Glu C . 25076 1 509 . 1 1 89 89 GLU CA C 13 60.015 0.130 . 1 . . . . 87 Glu CA . 25076 1 510 . 1 1 89 89 GLU CB C 13 30.164 0.092 . 1 . . . . 87 Glu CB . 25076 1 511 . 1 1 89 89 GLU CG C 13 35.456 0.077 . 1 . . . . 87 Glu CG . 25076 1 512 . 1 1 89 89 GLU CD C 13 181.925 0.070 . 1 . . . . 87 Glu CD . 25076 1 513 . 1 1 89 89 GLU N N 15 124.138 0.220 . 1 . . . . 87 Glu N . 25076 1 514 . 1 1 90 90 VAL C C 13 177.792 0.000 . 1 . . . . 88 Val C . 25076 1 515 . 1 1 90 90 VAL CA C 13 67.525 0.070 . 1 . . . . 88 Val CA . 25076 1 516 . 1 1 90 90 VAL CB C 13 31.733 0.146 . 1 . . . . 88 Val CB . 25076 1 517 . 1 1 90 90 VAL CG1 C 13 24.707 0.103 . 1 . . . . 88 Val CG1 . 25076 1 518 . 1 1 90 90 VAL CG2 C 13 22.485 0.070 . 1 . . . . 88 Val CG2 . 25076 1 519 . 1 1 90 90 VAL N N 15 118.322 0.064 . 1 . . . . 88 Val N . 25076 1 520 . 1 1 91 91 ALA C C 13 180.360 0.023 . 1 . . . . 89 Ala C . 25076 1 521 . 1 1 91 91 ALA CA C 13 56.255 0.045 . 1 . . . . 89 Ala CA . 25076 1 522 . 1 1 91 91 ALA CB C 13 18.659 0.074 . 1 . . . . 89 Ala CB . 25076 1 523 . 1 1 91 91 ALA N N 15 120.623 0.102 . 1 . . . . 89 Ala N . 25076 1 524 . 1 1 92 92 SER C C 13 177.918 0.066 . 1 . . . . 90 Ser C . 25076 1 525 . 1 1 92 92 SER CA C 13 61.941 0.093 . 1 . . . . 90 Ser CA . 25076 1 526 . 1 1 92 92 SER CB C 13 63.285 0.004 . 1 . . . . 90 Ser CB . 25076 1 527 . 1 1 92 92 SER N N 15 112.696 0.168 . 1 . . . . 90 Ser N . 25076 1 528 . 1 1 93 93 VAL C C 13 178.766 0.074 . 1 . . . . 91 Val C . 25076 1 529 . 1 1 93 93 VAL CA C 13 66.301 0.097 . 1 . . . . 91 Val CA . 25076 1 530 . 1 1 93 93 VAL CB C 13 32.112 0.073 . 1 . . . . 91 Val CB . 25076 1 531 . 1 1 93 93 VAL CG1 C 13 21.324 0.051 . 1 . . . . 91 Val CG1 . 25076 1 532 . 1 1 93 93 VAL CG2 C 13 21.474 0.051 . 1 . . . . 91 Val CG2 . 25076 1 533 . 1 1 93 93 VAL N N 15 123.572 0.066 . 1 . . . . 91 Val N . 25076 1 534 . 1 1 94 94 TYR C C 13 179.087 0.018 . 1 . . . . 92 Tyr C . 25076 1 535 . 1 1 94 94 TYR CA C 13 60.830 0.105 . 1 . . . . 92 Tyr CA . 25076 1 536 . 1 1 94 94 TYR CB C 13 39.626 0.053 . 1 . . . . 92 Tyr CB . 25076 1 537 . 1 1 94 94 TYR CG C 13 129.879 0.086 . 1 . . . . 92 Tyr CG . 25076 1 538 . 1 1 94 94 TYR CD1 C 13 133.889 0.081 . 1 . . . . 92 Tyr CD* . 25076 1 539 . 1 1 94 94 TYR CD2 C 13 133.889 0.081 . 1 . . . . 92 Tyr CD* . 25076 1 540 . 1 1 94 94 TYR N N 15 121.264 0.000 . 1 . . . . 92 Tyr N . 25076 1 541 . 1 1 95 95 GLN C C 13 179.308 0.034 . 1 . . . . 93 Gln C . 25076 1 542 . 1 1 95 95 GLN CA C 13 58.372 0.036 . 1 . . . . 93 Gln CA . 25076 1 543 . 1 1 95 95 GLN CB C 13 28.680 0.009 . 1 . . . . 93 Gln CB . 25076 1 544 . 1 1 95 95 GLN CG C 13 34.659 0.019 . 1 . . . . 93 Gln CG . 25076 1 545 . 1 1 95 95 GLN CD C 13 180.548 0.063 . 1 . . . . 93 Gln CD . 25076 1 546 . 1 1 95 95 GLN N N 15 115.011 0.064 . 1 . . . . 93 Gln N . 25076 1 547 . 1 1 96 96 SER C C 13 175.238 0.087 . 1 . . . . 94 Ser C . 25076 1 548 . 1 1 96 96 SER CA C 13 61.299 0.071 . 1 . . . . 94 Ser CA . 25076 1 549 . 1 1 96 96 SER CB C 13 62.805 0.072 . 1 . . . . 94 Ser CB . 25076 1 550 . 1 1 96 96 SER N N 15 115.462 0.046 . 1 . . . . 94 Ser N . 25076 1 551 . 1 1 97 97 TYR C C 13 175.581 0.000 . 1 . . . . 95 Tyr C . 25076 1 552 . 1 1 97 97 TYR CA C 13 58.030 0.037 . 1 . . . . 95 Tyr CA . 25076 1 553 . 1 1 97 97 TYR N N 15 119.245 0.034 . 1 . . . . 95 Tyr N . 25076 1 554 . 1 1 98 98 GLN C C 13 173.897 0.075 . 1 . . . . 96 Gln C . 25076 1 555 . 1 1 98 98 GLN CA C 13 54.724 0.068 . 1 . . . . 96 Gln CA . 25076 1 556 . 1 1 98 98 GLN CB C 13 28.735 0.035 . 1 . . . . 96 Gln CB . 25076 1 557 . 1 1 98 98 GLN CG C 13 33.971 0.190 . 1 . . . . 96 Gln CG . 25076 1 558 . 1 1 98 98 GLN CD C 13 180.183 0.067 . 1 . . . . 96 Gln CD . 25076 1 559 . 1 1 99 99 PRO CA C 13 63.282 0.000 . 1 . . . . 97 Pro CA . 25076 1 560 . 1 1 99 99 PRO CB C 13 32.012 0.000 . 1 . . . . 97 Pro CB . 25076 1 561 . 1 1 99 99 PRO N N 15 130.147 0.194 . 1 . . . . 97 Pro N . 25076 1 562 . 1 1 100 100 ARG C C 13 177.007 0.079 . 1 . . . . 98 Arg C . 25076 1 563 . 1 1 100 100 ARG CA C 13 56.236 0.015 . 1 . . . . 98 Arg CA . 25076 1 564 . 1 1 100 100 ARG CB C 13 31.651 0.086 . 1 . . . . 98 Arg CB . 25076 1 565 . 1 1 100 100 ARG CD C 13 43.502 0.122 . 1 . . . . 98 Arg CD . 25076 1 566 . 1 1 101 101 THR C C 13 174.261 0.081 . 1 . . . . 99 Thr C . 25076 1 567 . 1 1 101 101 THR CA C 13 62.015 0.016 . 1 . . . . 99 Thr CA . 25076 1 568 . 1 1 101 101 THR CB C 13 70.356 0.099 . 1 . . . . 99 Thr CB . 25076 1 569 . 1 1 101 101 THR CG2 C 13 22.037 0.000 . 1 . . . . 99 Thr CG2 . 25076 1 570 . 1 1 102 102 SER CA C 13 60.475 0.000 . 1 . . . . 100 Ser CA . 25076 1 571 . 1 1 102 102 SER CB C 13 65.384 0.000 . 1 . . . . 100 Ser CB . 25076 1 stop_ save_