data_19754 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19754 _Entry.Title ; Chemical shifts assignments of diacylglycerol kinase (DAGK) by solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-27 _Entry.Accession_date 2014-01-27 _Entry.Last_release_date . _Entry.Original_release_date . _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 SOLID-STATE _Entry.Details 'Chemical shifts assignments of diacylglycerol kinase (DAGK) by solid-state NMR' _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 Yanke Chen . . . 19754 2 Zhengfeng Zhang . . . 19754 3 Xinqi Tang . . . 19754 4 Jianping Li . . . 19754 5 Jun Yang . . . 19754 6 Clemens Glaubitz . . . 19754 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19754 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 369 19754 '15N chemical shifts' 94 19754 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-23 2014-02-05 update BMRB 'update entry citation' 19754 1 . . 2014-01-27 2014-02-05 original author 'original release' 19754 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19754 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24700682 _Citation.Full_citation . _Citation.Title 'Conformation and Topology of Diacylglycerol Kinase in E.coli Membranes Revealed by Solid-state NMR Spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _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 2014 _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 Yanke Chen . . . 19754 1 2 Zhengfeng Zhang . . . 19754 1 3 Xinqi Tang . . . 19754 1 4 Jianping Li . . . 19754 1 5 Clemens Glaubitz . . . 19754 1 6 Jun Yang . . . 19754 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19754 _Assembly.ID 1 _Assembly.Name DAGK _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'phosphorylation of diacylglycerol by Mg(II) adenosine triphosphate' _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 DAGK 1 $DAGK A . yes native no no . . . 19754 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DAGK _Entity.Sf_category entity _Entity.Sf_framecode DAGK _Entity.Entry_ID 19754 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DAGK _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 ; MGHHHHHHELANNTTGFTRI IKAAGYSWKGLRAAWINEAA FRQEGVAVLLAVVIACWLDV DACTRVLLISSVMLVMIVEL LNSAIEAVVDRIGSEYHELS GRAKDMGSAAVLIAIIDAVI TWCILLWSHF ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KDC . "Nmr Solution Structure Of E. Coli Diacylglycerol Kinase (Dagk) In Dpc Micelles" . . . . . 92.31 121 97.50 98.33 8.20e-74 . . . . 19754 1 2 no PDB 3ZE4 . "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Wild-type" . . . . . 99.23 130 97.67 98.45 1.46e-81 . . . . 19754 1 3 no PDB 3ZE5 . "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Delta4" . . . . . 99.23 130 99.22 100.00 5.28e-84 . . . . 19754 1 4 no PDB 4CJZ . "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase Dgka-9.9, Delta 4" . . . . . 99.23 130 99.22 100.00 5.28e-84 . . . . 19754 1 5 no PDB 4CK0 . "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Form 2" . . . . . 99.23 130 99.22 100.00 5.28e-84 . . . . 19754 1 6 no PDB 4UP6 . "Crystal Structure Of The Wild-type Diacylglycerol Kinase Refolded In The Lipid Cubic Phase" . . . . . 99.23 130 97.67 98.45 1.46e-81 . . . . 19754 1 7 no PDB 4UXW . "Structure Of Delta4-dgka-apo In 9.9 Mag" . . . . . 99.23 130 99.22 100.00 5.28e-84 . . . . 19754 1 8 no PDB 4UXX . "Structure Of Delta4-dgka With Amppcp In 9.9 Mag" . . . . . 99.23 130 99.22 100.00 5.28e-84 . . . . 19754 1 9 no GB EKW72221 . "diacylglycerol kinase, partial [Escherichia coli 97.0007]" . . . . . 52.31 68 97.06 98.53 8.97e-37 . . . . 19754 1 10 no GB ETJ14673 . "Diacylglycerol kinase, partial [Escherichia coli DORA_A_5_14_21]" . . . . . 50.77 67 96.97 98.48 5.53e-33 . . . . 19754 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 -9 MET . 19754 1 2 -8 GLY . 19754 1 3 -7 HIS . 19754 1 4 -6 HIS . 19754 1 5 -5 HIS . 19754 1 6 -4 HIS . 19754 1 7 -3 HIS . 19754 1 8 -2 HIS . 19754 1 9 -1 GLU . 19754 1 10 0 LEU . 19754 1 11 1 ALA . 19754 1 12 2 ASN . 19754 1 13 3 ASN . 19754 1 14 4 THR . 19754 1 15 5 THR . 19754 1 16 6 GLY . 19754 1 17 7 PHE . 19754 1 18 8 THR . 19754 1 19 9 ARG . 19754 1 20 10 ILE . 19754 1 21 11 ILE . 19754 1 22 12 LYS . 19754 1 23 13 ALA . 19754 1 24 14 ALA . 19754 1 25 15 GLY . 19754 1 26 16 TYR . 19754 1 27 17 SER . 19754 1 28 18 TRP . 19754 1 29 19 LYS . 19754 1 30 20 GLY . 19754 1 31 21 LEU . 19754 1 32 22 ARG . 19754 1 33 23 ALA . 19754 1 34 24 ALA . 19754 1 35 25 TRP . 19754 1 36 26 ILE . 19754 1 37 27 ASN . 19754 1 38 28 GLU . 19754 1 39 29 ALA . 19754 1 40 30 ALA . 19754 1 41 31 PHE . 19754 1 42 32 ARG . 19754 1 43 33 GLN . 19754 1 44 34 GLU . 19754 1 45 35 GLY . 19754 1 46 36 VAL . 19754 1 47 37 ALA . 19754 1 48 38 VAL . 19754 1 49 39 LEU . 19754 1 50 40 LEU . 19754 1 51 41 ALA . 19754 1 52 42 VAL . 19754 1 53 43 VAL . 19754 1 54 44 ILE . 19754 1 55 45 ALA . 19754 1 56 46 CYS . 19754 1 57 47 TRP . 19754 1 58 48 LEU . 19754 1 59 49 ASP . 19754 1 60 50 VAL . 19754 1 61 51 ASP . 19754 1 62 52 ALA . 19754 1 63 53 CYS . 19754 1 64 54 THR . 19754 1 65 55 ARG . 19754 1 66 56 VAL . 19754 1 67 57 LEU . 19754 1 68 58 LEU . 19754 1 69 59 ILE . 19754 1 70 60 SER . 19754 1 71 61 SER . 19754 1 72 62 VAL . 19754 1 73 63 MET . 19754 1 74 64 LEU . 19754 1 75 65 VAL . 19754 1 76 66 MET . 19754 1 77 67 ILE . 19754 1 78 68 VAL . 19754 1 79 69 GLU . 19754 1 80 70 LEU . 19754 1 81 71 LEU . 19754 1 82 72 ASN . 19754 1 83 73 SER . 19754 1 84 74 ALA . 19754 1 85 75 ILE . 19754 1 86 76 GLU . 19754 1 87 77 ALA . 19754 1 88 78 VAL . 19754 1 89 79 VAL . 19754 1 90 80 ASP . 19754 1 91 81 ARG . 19754 1 92 82 ILE . 19754 1 93 83 GLY . 19754 1 94 84 SER . 19754 1 95 85 GLU . 19754 1 96 86 TYR . 19754 1 97 87 HIS . 19754 1 98 88 GLU . 19754 1 99 89 LEU . 19754 1 100 90 SER . 19754 1 101 91 GLY . 19754 1 102 92 ARG . 19754 1 103 93 ALA . 19754 1 104 94 LYS . 19754 1 105 95 ASP . 19754 1 106 96 MET . 19754 1 107 97 GLY . 19754 1 108 98 SER . 19754 1 109 99 ALA . 19754 1 110 100 ALA . 19754 1 111 101 VAL . 19754 1 112 102 LEU . 19754 1 113 103 ILE . 19754 1 114 104 ALA . 19754 1 115 105 ILE . 19754 1 116 106 ILE . 19754 1 117 107 ASP . 19754 1 118 108 ALA . 19754 1 119 109 VAL . 19754 1 120 110 ILE . 19754 1 121 111 THR . 19754 1 122 112 TRP . 19754 1 123 113 CYS . 19754 1 124 114 ILE . 19754 1 125 115 LEU . 19754 1 126 116 LEU . 19754 1 127 117 TRP . 19754 1 128 118 SER . 19754 1 129 119 HIS . 19754 1 130 120 PHE . 19754 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 . MET 1 1 19754 1 . GLY 2 2 19754 1 . HIS 3 3 19754 1 . HIS 4 4 19754 1 . HIS 5 5 19754 1 . HIS 6 6 19754 1 . HIS 7 7 19754 1 . HIS 8 8 19754 1 . GLU 9 9 19754 1 . LEU 10 10 19754 1 . ALA 11 11 19754 1 . ASN 12 12 19754 1 . ASN 13 13 19754 1 . THR 14 14 19754 1 . THR 15 15 19754 1 . GLY 16 16 19754 1 . PHE 17 17 19754 1 . THR 18 18 19754 1 . ARG 19 19 19754 1 . ILE 20 20 19754 1 . ILE 21 21 19754 1 . LYS 22 22 19754 1 . ALA 23 23 19754 1 . ALA 24 24 19754 1 . GLY 25 25 19754 1 . TYR 26 26 19754 1 . SER 27 27 19754 1 . TRP 28 28 19754 1 . LYS 29 29 19754 1 . GLY 30 30 19754 1 . LEU 31 31 19754 1 . ARG 32 32 19754 1 . ALA 33 33 19754 1 . ALA 34 34 19754 1 . TRP 35 35 19754 1 . ILE 36 36 19754 1 . ASN 37 37 19754 1 . GLU 38 38 19754 1 . ALA 39 39 19754 1 . ALA 40 40 19754 1 . PHE 41 41 19754 1 . ARG 42 42 19754 1 . GLN 43 43 19754 1 . GLU 44 44 19754 1 . GLY 45 45 19754 1 . VAL 46 46 19754 1 . ALA 47 47 19754 1 . VAL 48 48 19754 1 . LEU 49 49 19754 1 . LEU 50 50 19754 1 . ALA 51 51 19754 1 . VAL 52 52 19754 1 . VAL 53 53 19754 1 . ILE 54 54 19754 1 . ALA 55 55 19754 1 . CYS 56 56 19754 1 . TRP 57 57 19754 1 . LEU 58 58 19754 1 . ASP 59 59 19754 1 . VAL 60 60 19754 1 . ASP 61 61 19754 1 . ALA 62 62 19754 1 . CYS 63 63 19754 1 . THR 64 64 19754 1 . ARG 65 65 19754 1 . VAL 66 66 19754 1 . LEU 67 67 19754 1 . LEU 68 68 19754 1 . ILE 69 69 19754 1 . SER 70 70 19754 1 . SER 71 71 19754 1 . VAL 72 72 19754 1 . MET 73 73 19754 1 . LEU 74 74 19754 1 . VAL 75 75 19754 1 . MET 76 76 19754 1 . ILE 77 77 19754 1 . VAL 78 78 19754 1 . GLU 79 79 19754 1 . LEU 80 80 19754 1 . LEU 81 81 19754 1 . ASN 82 82 19754 1 . SER 83 83 19754 1 . ALA 84 84 19754 1 . ILE 85 85 19754 1 . GLU 86 86 19754 1 . ALA 87 87 19754 1 . VAL 88 88 19754 1 . VAL 89 89 19754 1 . ASP 90 90 19754 1 . ARG 91 91 19754 1 . ILE 92 92 19754 1 . GLY 93 93 19754 1 . SER 94 94 19754 1 . GLU 95 95 19754 1 . TYR 96 96 19754 1 . HIS 97 97 19754 1 . GLU 98 98 19754 1 . LEU 99 99 19754 1 . SER 100 100 19754 1 . GLY 101 101 19754 1 . ARG 102 102 19754 1 . ALA 103 103 19754 1 . LYS 104 104 19754 1 . ASP 105 105 19754 1 . MET 106 106 19754 1 . GLY 107 107 19754 1 . SER 108 108 19754 1 . ALA 109 109 19754 1 . ALA 110 110 19754 1 . VAL 111 111 19754 1 . LEU 112 112 19754 1 . ILE 113 113 19754 1 . ALA 114 114 19754 1 . ILE 115 115 19754 1 . ILE 116 116 19754 1 . ASP 117 117 19754 1 . ALA 118 118 19754 1 . VAL 119 119 19754 1 . ILE 120 120 19754 1 . THR 121 121 19754 1 . TRP 122 122 19754 1 . CYS 123 123 19754 1 . ILE 124 124 19754 1 . LEU 125 125 19754 1 . LEU 126 126 19754 1 . TRP 127 127 19754 1 . SER 128 128 19754 1 . HIS 129 129 19754 1 . PHE 130 130 19754 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 19754 _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 $DAGK . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19754 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 19754 _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 $DAGK . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pSD005 . . . . . . 19754 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19754 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'U-13C,15N labeled DAGK in E.coli lipids' _Sample.Aggregate_sample_number . _Sample.Solvent_system '30% 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 DGAK '[U-13C; U-15N]' . . 1 $DAGK . . . . . . . . . . 19754 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19754 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'U-13C,15N with natural Ile and Leu' _Sample.Aggregate_sample_number . _Sample.Solvent_system '30 %' _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 DGAK '[U-13C; U-15N]; [U-12C; U-14N]-Leu,Ile' . . 1 $DAGK . . . . . . . . . . 19754 2 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 19754 _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 6.6 . pH 19754 1 pressure 1 . atm 19754 1 temperature 277 . K 19754 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19754 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19754 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19754 1 processing 19754 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19754 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19754 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19754 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19754 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19754 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19754 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19754 _Software.ID 4 _Software.Name VNMRJ _Software.Version 2.31A _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19754 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19754 4 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 19754 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 19754 _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 Varian 'Uniform NMR System' . 600 . . . 19754 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 19754 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19754 1 2 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19754 1 3 '3D CONCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19754 1 4 '3D CAN(CO)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19754 1 5 '3D CON(CA)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19754 1 6 '3D CONCA' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19754 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 19754 _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 0.00 . indirect 0.251449530 . . . . . . . . . 19754 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329120 . . . . . . . . . 19754 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 19754 _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 '3D NCACX' . . . 19754 1 2 '3D NCOCX' . . . 19754 1 3 '3D CONCA' . . . 19754 1 4 '3D CAN(CO)CX' . . . 19754 1 5 '3D CON(CA)CX' . . . 19754 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 4 $VNMRJ . . 19754 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 24 24 ALA C C 13 179.672 0.3 . 1 . . . . 14 ALA CO . 19754 1 2 . 1 1 24 24 ALA CA C 13 55.184 0.3 . 1 . . . . 14 ALA CA . 19754 1 3 . 1 1 24 24 ALA CB C 13 18.075 0.3 . 1 . . . . 14 ALA CB . 19754 1 4 . 1 1 24 24 ALA N N 15 121.386 0.3 . 1 . . . . 14 ALA N . 19754 1 5 . 1 1 25 25 GLY C C 13 177.166 0.3 . 1 . . . . 15 GLY CO . 19754 1 6 . 1 1 25 25 GLY CA C 13 47.725 0.3 . 1 . . . . 15 GLY CA . 19754 1 7 . 1 1 25 25 GLY N N 15 105.841 0.3 . 1 . . . . 15 GLY N . 19754 1 8 . 1 1 26 26 TYR C C 13 177.145 0.3 . 1 . . . . 16 TYR CO . 19754 1 9 . 1 1 26 26 TYR CA C 13 60.992 0.3 . 1 . . . . 16 TYR CA . 19754 1 10 . 1 1 26 26 TYR CB C 13 40.297 0.3 . 1 . . . . 16 TYR CB . 19754 1 11 . 1 1 26 26 TYR CG C 13 123.700 0.3 . 1 . . . . 16 TYR CG . 19754 1 12 . 1 1 26 26 TYR N N 15 115.629 0.3 . 1 . . . . 16 TYR N . 19754 1 13 . 1 1 27 27 SER C C 13 177.084 0.3 . 1 . . . . 17 SER CO . 19754 1 14 . 1 1 27 27 SER CA C 13 62.779 0.3 . 1 . . . . 17 SER CA . 19754 1 15 . 1 1 27 27 SER CB C 13 63.713 0.3 . 1 . . . . 17 SER CB . 19754 1 16 . 1 1 27 27 SER N N 15 116.585 0.3 . 1 . . . . 17 SER N . 19754 1 17 . 1 1 28 28 TRP C C 13 177.039 0.3 . 1 . . . . 18 TRP CO . 19754 1 18 . 1 1 28 28 TRP CA C 13 59.903 0.3 . 1 . . . . 18 TRP CA . 19754 1 19 . 1 1 28 28 TRP CB C 13 29.535 0.3 . 1 . . . . 18 TRP CB . 19754 1 20 . 1 1 28 28 TRP N N 15 122.962 0.3 . 1 . . . . 18 TRP N . 19754 1 21 . 1 1 29 29 LYS C C 13 181.381 0.3 . 1 . . . . 19 LYS CO . 19754 1 22 . 1 1 29 29 LYS CA C 13 60.077 0.3 . 1 . . . . 19 LYS CA . 19754 1 23 . 1 1 29 29 LYS CB C 13 32.190 0.3 . 1 . . . . 19 LYS CB . 19754 1 24 . 1 1 29 29 LYS CG C 13 26.230 0.3 . 1 . . . . 19 LYS CG . 19754 1 25 . 1 1 29 29 LYS CD C 13 29.190 0.3 . 1 . . . . 19 LYS CD . 19754 1 26 . 1 1 29 29 LYS N N 15 117.388 0.3 . 1 . . . . 19 LYS N . 19754 1 27 . 1 1 30 30 GLY C C 13 174.125 0.3 . 1 . . . . 20 GLY CO . 19754 1 28 . 1 1 30 30 GLY CA C 13 46.763 0.3 . 1 . . . . 20 GLY CA . 19754 1 29 . 1 1 30 30 GLY N N 15 109.602 0.3 . 1 . . . . 20 GLY N . 19754 1 30 . 1 1 31 31 LEU C C 13 178.221 0.3 . 1 . . . . 21 LEU CO . 19754 1 31 . 1 1 31 31 LEU CA C 13 57.535 0.3 . 1 . . . . 21 LEU CA . 19754 1 32 . 1 1 31 31 LEU CB C 13 41.560 0.3 . 1 . . . . 21 LEU CB . 19754 1 33 . 1 1 31 31 LEU CG C 13 26.431 0.3 . 1 . . . . 21 LEU CG . 19754 1 34 . 1 1 31 31 LEU CD1 C 13 24.589 0.3 . 2 . . . . 21 LEU CD1 . 19754 1 35 . 1 1 31 31 LEU N N 15 122.907 0.3 . 1 . . . . 21 LEU N . 19754 1 36 . 1 1 32 32 ARG C C 13 177.561 0.3 . 1 . . . . 22 ARG CO . 19754 1 37 . 1 1 32 32 ARG CA C 13 59.181 0.3 . 1 . . . . 22 ARG CA . 19754 1 38 . 1 1 32 32 ARG CB C 13 29.589 0.3 . 1 . . . . 22 ARG CB . 19754 1 39 . 1 1 32 32 ARG CG C 13 30.538 0.3 . 1 . . . . 22 ARG CG . 19754 1 40 . 1 1 32 32 ARG CD C 13 43.353 0.3 . 1 . . . . 22 ARG CD . 19754 1 41 . 1 1 32 32 ARG N N 15 117.528 0.3 . 1 . . . . 22 ARG N . 19754 1 42 . 1 1 33 33 ALA C C 13 180.719 0.3 . 1 . . . . 23 ALA CO . 19754 1 43 . 1 1 33 33 ALA CA C 13 54.671 0.3 . 1 . . . . 23 ALA CA . 19754 1 44 . 1 1 33 33 ALA CB C 13 18.532 0.3 . 1 . . . . 23 ALA CB . 19754 1 45 . 1 1 33 33 ALA N N 15 118.954 0.3 . 1 . . . . 23 ALA N . 19754 1 46 . 1 1 34 34 ALA C C 13 177.833 0.3 . 1 . . . . 24 ALA CO . 19754 1 47 . 1 1 34 34 ALA CA C 13 55.075 0.3 . 1 . . . . 24 ALA CA . 19754 1 48 . 1 1 34 34 ALA CB C 13 17.109 0.3 . 1 . . . . 24 ALA CB . 19754 1 49 . 1 1 34 34 ALA N N 15 122.280 0.3 . 1 . . . . 24 ALA N . 19754 1 50 . 1 1 35 35 TRP C C 13 177.109 0.3 . 1 . . . . 25 TRP CO . 19754 1 51 . 1 1 35 35 TRP CA C 13 61.140 0.3 . 1 . . . . 25 TRP CA . 19754 1 52 . 1 1 35 35 TRP CB C 13 29.447 0.3 . 1 . . . . 25 TRP CB . 19754 1 53 . 1 1 35 35 TRP CG C 13 111.400 0.3 . 1 . . . . 25 TRP CG . 19754 1 54 . 1 1 35 35 TRP N N 15 117.741 0.3 . 1 . . . . 25 TRP N . 19754 1 55 . 1 1 36 36 ILE C C 13 178.588 0.3 . 1 . . . . 26 ILE CO . 19754 1 56 . 1 1 36 36 ILE CA C 13 64.111 0.3 . 1 . . . . 26 ILE CA . 19754 1 57 . 1 1 36 36 ILE CB C 13 38.928 0.3 . 1 . . . . 26 ILE CB . 19754 1 58 . 1 1 36 36 ILE CG1 C 13 29.353 0.3 . 1 . . . . 26 ILE CG1 . 19754 1 59 . 1 1 36 36 ILE CG2 C 13 17.166 0.3 . 1 . . . . 26 ILE CG2 . 19754 1 60 . 1 1 36 36 ILE CD1 C 13 13.633 0.3 . 1 . . . . 26 ILE CD1 . 19754 1 61 . 1 1 36 36 ILE N N 15 114.532 0.3 . 1 . . . . 26 ILE N . 19754 1 62 . 1 1 37 37 ASN C C 13 175.667 0.3 . 1 . . . . 27 ASN CO . 19754 1 63 . 1 1 37 37 ASN CA C 13 55.468 0.3 . 1 . . . . 27 ASN CA . 19754 1 64 . 1 1 37 37 ASN CB C 13 41.266 0.3 . 1 . . . . 27 ASN CB . 19754 1 65 . 1 1 37 37 ASN CG C 13 177.403 0.3 . 1 . . . . 27 ASN CG . 19754 1 66 . 1 1 37 37 ASN N N 15 112.347 0.3 . 1 . . . . 27 ASN N . 19754 1 67 . 1 1 38 38 GLU C C 13 175.181 0.3 . 1 . . . . 28 GLU CO . 19754 1 68 . 1 1 38 38 GLU CA C 13 53.490 0.3 . 1 . . . . 28 GLU CA . 19754 1 69 . 1 1 38 38 GLU CB C 13 29.230 0.3 . 1 . . . . 28 GLU CB . 19754 1 70 . 1 1 38 38 GLU CD C 13 181.894 0.3 . 1 . . . . 28 GLU CG . 19754 1 71 . 1 1 38 38 GLU N N 15 117.764 0.3 . 1 . . . . 28 GLU N . 19754 1 72 . 1 1 39 39 ALA C C 13 179.772 0.3 . 1 . . . . 29 ALA CO . 19754 1 73 . 1 1 39 39 ALA CA C 13 55.409 0.3 . 1 . . . . 29 ALA CA . 19754 1 74 . 1 1 39 39 ALA CB C 13 18.563 0.3 . 1 . . . . 29 ALA CB . 19754 1 75 . 1 1 39 39 ALA N N 15 132.143 0.3 . 1 . . . . 29 ALA N . 19754 1 76 . 1 1 40 40 ALA C C 13 179.672 0.3 . 1 . . . . 30 ALA CO . 19754 1 77 . 1 1 40 40 ALA CA C 13 54.605 0.3 . 1 . . . . 30 ALA CA . 19754 1 78 . 1 1 40 40 ALA CB C 13 19.631 0.3 . 1 . . . . 30 ALA CB . 19754 1 79 . 1 1 40 40 ALA N N 15 116.344 0.3 . 1 . . . . 30 ALA N . 19754 1 80 . 1 1 43 43 GLN C C 13 178.778 0.3 . 1 . . . . 33 GLN CO . 19754 1 81 . 1 1 43 43 GLN CA C 13 58.615 0.3 . 1 . . . . 33 GLN CA . 19754 1 82 . 1 1 43 43 GLN CB C 13 27.418 0.3 . 1 . . . . 33 GLN CB . 19754 1 83 . 1 1 43 43 GLN CG C 13 31.796 0.3 . 1 . . . . 33 GLN CG . 19754 1 84 . 1 1 43 43 GLN N N 15 119.816 0.3 . 1 . . . . 33 GLN N . 19754 1 85 . 1 1 44 44 GLU C C 13 178.422 0.3 . 1 . . . . 34 GLU CO . 19754 1 86 . 1 1 44 44 GLU CA C 13 58.294 0.3 . 1 . . . . 34 GLU CA . 19754 1 87 . 1 1 44 44 GLU CB C 13 26.943 0.3 . 1 . . . . 34 GLU CB . 19754 1 88 . 1 1 44 44 GLU N N 15 117.407 0.3 . 1 . . . . 34 GLU N . 19754 1 89 . 1 1 45 45 GLY C C 13 175.189 0.3 . 1 . . . . 35 GLY CO . 19754 1 90 . 1 1 45 45 GLY CA C 13 47.112 0.3 . 1 . . . . 35 GLY CA . 19754 1 91 . 1 1 45 45 GLY N N 15 108.123 0.3 . 1 . . . . 35 GLY N . 19754 1 92 . 1 1 46 46 VAL C C 13 177.540 0.3 . 1 . . . . 36 VAL CO . 19754 1 93 . 1 1 46 46 VAL CA C 13 66.885 0.3 . 1 . . . . 36 VAL CA . 19754 1 94 . 1 1 46 46 VAL CB C 13 31.253 0.3 . 1 . . . . 36 VAL CB . 19754 1 95 . 1 1 46 46 VAL CG1 C 13 23.549 0.3 . 2 . . . . 36 VAL CG1 . 19754 1 96 . 1 1 46 46 VAL CG2 C 13 22.093 0.3 . 2 . . . . 36 VAL CG2 . 19754 1 97 . 1 1 46 46 VAL N N 15 120.893 0.3 . 1 . . . . 36 VAL N . 19754 1 98 . 1 1 47 47 ALA C C 13 179.187 0.3 . 1 . . . . 37 ALA CO . 19754 1 99 . 1 1 47 47 ALA CA C 13 55.712 0.3 . 1 . . . . 37 ALA CA . 19754 1 100 . 1 1 47 47 ALA CB C 13 18.097 0.3 . 1 . . . . 37 ALA CB . 19754 1 101 . 1 1 47 47 ALA N N 15 121.105 0.3 . 1 . . . . 37 ALA N . 19754 1 102 . 1 1 48 48 VAL C C 13 178.222 0.3 . 1 . . . . 38 VAL CO . 19754 1 103 . 1 1 48 48 VAL CA C 13 66.745 0.3 . 1 . . . . 38 VAL CA . 19754 1 104 . 1 1 48 48 VAL CB C 13 31.488 0.3 . 1 . . . . 38 VAL CB . 19754 1 105 . 1 1 48 48 VAL CG1 C 13 24.373 0.3 . 2 . . . . 38 VAL CG1 . 19754 1 106 . 1 1 48 48 VAL CG2 C 13 22.186 0.3 . 2 . . . . 38 VAL CG2 . 19754 1 107 . 1 1 48 48 VAL N N 15 117.890 0.3 . 1 . . . . 38 VAL N . 19754 1 108 . 1 1 49 49 LEU C C 13 178.574 0.3 . 1 . . . . 39 LEU CO . 19754 1 109 . 1 1 49 49 LEU CA C 13 58.562 0.3 . 1 . . . . 39 LEU CA . 19754 1 110 . 1 1 49 49 LEU CB C 13 41.346 0.3 . 1 . . . . 39 LEU CB . 19754 1 111 . 1 1 49 49 LEU CG C 13 27.221 0.3 . 1 . . . . 39 LEU CG . 19754 1 112 . 1 1 49 49 LEU CD1 C 13 24.765 0.3 . 2 . . . . 39 LEU CD1 . 19754 1 113 . 1 1 49 49 LEU N N 15 119.760 0.3 . 1 . . . . 39 LEU N . 19754 1 114 . 1 1 50 50 LEU C C 13 178.077 0.3 . 1 . . . . 40 LEU CO . 19754 1 115 . 1 1 50 50 LEU CA C 13 57.881 0.3 . 1 . . . . 40 LEU CA . 19754 1 116 . 1 1 50 50 LEU CB C 13 41.700 0.3 . 1 . . . . 40 LEU CB . 19754 1 117 . 1 1 50 50 LEU CG C 13 26.823 0.3 . 1 . . . . 40 LEU CG . 19754 1 118 . 1 1 50 50 LEU N N 15 117.163 0.3 . 1 . . . . 40 LEU N . 19754 1 119 . 1 1 51 51 ALA C C 13 179.842 0.3 . 1 . . . . 41 ALA CO . 19754 1 120 . 1 1 51 51 ALA CA C 13 55.611 0.3 . 1 . . . . 41 ALA CA . 19754 1 121 . 1 1 51 51 ALA CB C 13 18.072 0.3 . 1 . . . . 41 ALA CB . 19754 1 122 . 1 1 51 51 ALA N N 15 121.389 0.3 . 1 . . . . 41 ALA N . 19754 1 123 . 1 1 52 52 VAL CA C 13 66.502 0.3 . 1 . . . . 42 VAL CA . 19754 1 124 . 1 1 52 52 VAL N N 15 117.300 0.3 . 1 . . . . 42 VAL N . 19754 1 125 . 1 1 53 53 VAL CA C 13 66.393 0.3 . 1 . . . . 43 VAL CA . 19754 1 126 . 1 1 54 54 ILE C C 13 177.663 0.3 . 1 . . . . 44 ILE CO . 19754 1 127 . 1 1 54 54 ILE CA C 13 65.862 0.3 . 1 . . . . 44 ILE CA . 19754 1 128 . 1 1 54 54 ILE CB C 13 38.462 0.3 . 1 . . . . 44 ILE CB . 19754 1 129 . 1 1 54 54 ILE CG2 C 13 17.864 0.3 . 1 . . . . 44 ILE CG2 . 19754 1 130 . 1 1 54 54 ILE CD1 C 13 14.021 0.3 . 1 . . . . 44 ILE CD1 . 19754 1 131 . 1 1 54 54 ILE N N 15 118.586 0.3 . 1 . . . . 44 ILE N . 19754 1 132 . 1 1 55 55 ALA C C 13 179.553 0.3 . 1 . . . . 45 ALA CO . 19754 1 133 . 1 1 55 55 ALA CA C 13 55.004 0.3 . 1 . . . . 45 ALA CA . 19754 1 134 . 1 1 55 55 ALA CB C 13 19.574 0.3 . 1 . . . . 45 ALA CB . 19754 1 135 . 1 1 55 55 ALA N N 15 120.705 0.3 . 1 . . . . 45 ALA N . 19754 1 136 . 1 1 56 56 CYS C C 13 174.135 0.3 . 1 . . . . 46 CYS CO . 19754 1 137 . 1 1 56 56 CYS CA C 13 63.250 0.3 . 1 . . . . 46 CYS CA . 19754 1 138 . 1 1 56 56 CYS CB C 13 28.184 0.3 . 1 . . . . 46 CYS CB . 19754 1 139 . 1 1 56 56 CYS N N 15 112.812 0.3 . 1 . . . . 46 CYS N . 19754 1 140 . 1 1 57 57 TRP C C 13 178.090 0.3 . 1 . . . . 47 TRP CO . 19754 1 141 . 1 1 57 57 TRP CA C 13 55.816 0.3 . 1 . . . . 47 TRP CA . 19754 1 142 . 1 1 58 58 LEU C C 13 176.546 0.3 . 1 . . . . 48 LEU CO . 19754 1 143 . 1 1 58 58 LEU CA C 13 55.034 0.3 . 1 . . . . 48 LEU CA . 19754 1 144 . 1 1 58 58 LEU CB C 13 44.730 0.3 . 1 . . . . 48 LEU CB . 19754 1 145 . 1 1 58 58 LEU CG C 13 27.271 0.3 . 1 . . . . 48 LEU CG . 19754 1 146 . 1 1 58 58 LEU CD1 C 13 26.432 0.3 . 2 . . . . 48 LEU CD1 . 19754 1 147 . 1 1 58 58 LEU N N 15 116.488 0.3 . 1 . . . . 48 LEU N . 19754 1 148 . 1 1 59 59 ASP C C 13 175.743 0.3 . 1 . . . . 49 ASP CO . 19754 1 149 . 1 1 59 59 ASP CA C 13 52.589 0.3 . 1 . . . . 49 ASP CA . 19754 1 150 . 1 1 59 59 ASP CB C 13 38.983 0.3 . 1 . . . . 49 ASP CB . 19754 1 151 . 1 1 59 59 ASP N N 15 122.240 0.3 . 1 . . . . 49 ASP N . 19754 1 152 . 1 1 60 60 VAL C C 13 174.808 0.3 . 1 . . . . 50 VAL CO . 19754 1 153 . 1 1 60 60 VAL CA C 13 57.453 0.3 . 1 . . . . 50 VAL CA . 19754 1 154 . 1 1 60 60 VAL CB C 13 35.114 0.3 . 1 . . . . 50 VAL CB . 19754 1 155 . 1 1 60 60 VAL CG1 C 13 21.516 0.3 . 2 . . . . 50 VAL CG1 . 19754 1 156 . 1 1 60 60 VAL CG2 C 13 17.382 0.3 . 2 . . . . 50 VAL CG2 . 19754 1 157 . 1 1 60 60 VAL N N 15 112.297 0.3 . 1 . . . . 50 VAL N . 19754 1 158 . 1 1 61 61 ASP C C 13 175.195 0.3 . 1 . . . . 51 ASP CO . 19754 1 159 . 1 1 61 61 ASP CA C 13 52.641 0.3 . 1 . . . . 51 ASP CA . 19754 1 160 . 1 1 61 61 ASP CB C 13 41.142 0.3 . 1 . . . . 51 ASP CB . 19754 1 161 . 1 1 61 61 ASP CG C 13 180.219 0.3 . 1 . . . . 51 ASP CG . 19754 1 162 . 1 1 61 61 ASP N N 15 118.417 0.3 . 1 . . . . 51 ASP N . 19754 1 163 . 1 1 62 62 ALA C C 13 179.632 0.3 . 1 . . . . 52 ALA CO . 19754 1 164 . 1 1 62 62 ALA CA C 13 55.670 0.3 . 1 . . . . 52 ALA CA . 19754 1 165 . 1 1 62 62 ALA CB C 13 19.596 0.3 . 1 . . . . 52 ALA CB . 19754 1 166 . 1 1 62 62 ALA N N 15 121.219 0.3 . 1 . . . . 52 ALA N . 19754 1 167 . 1 1 63 63 CYS C C 13 176.635 0.3 . 1 . . . . 53 CYS CO . 19754 1 168 . 1 1 63 63 CYS CA C 13 63.386 0.3 . 1 . . . . 53 CYS CA . 19754 1 169 . 1 1 63 63 CYS CB C 13 27.382 0.3 . 1 . . . . 53 CYS CB . 19754 1 170 . 1 1 63 63 CYS N N 15 115.196 0.3 . 1 . . . . 53 CYS N . 19754 1 171 . 1 1 64 64 THR C C 13 175.633 0.3 . 1 . . . . 54 THR CO . 19754 1 172 . 1 1 64 64 THR CA C 13 67.437 0.3 . 1 . . . . 54 THR CA . 19754 1 173 . 1 1 64 64 THR CB C 13 68.363 0.3 . 1 . . . . 54 THR CB . 19754 1 174 . 1 1 64 64 THR CG2 C 13 21.917 0.3 . 1 . . . . 54 THR CG . 19754 1 175 . 1 1 64 64 THR N N 15 117.436 0.3 . 1 . . . . 54 THR N . 19754 1 176 . 1 1 65 65 ARG C C 13 177.950 0.3 . 1 . . . . 55 ARG CO . 19754 1 177 . 1 1 65 65 ARG CA C 13 61.194 0.3 . 1 . . . . 55 ARG CA . 19754 1 178 . 1 1 65 65 ARG CB C 13 30.324 0.3 . 1 . . . . 55 ARG CB . 19754 1 179 . 1 1 65 65 ARG CG C 13 28.531 0.3 . 1 . . . . 55 ARG CG . 19754 1 180 . 1 1 65 65 ARG N N 15 120.825 0.3 . 1 . . . . 55 ARG N . 19754 1 181 . 1 1 66 66 VAL C C 13 178.511 0.3 . 1 . . . . 56 VAL CO . 19754 1 182 . 1 1 66 66 VAL CA C 13 66.678 0.3 . 1 . . . . 56 VAL CA . 19754 1 183 . 1 1 66 66 VAL CB C 13 31.503 0.3 . 1 . . . . 56 VAL CB . 19754 1 184 . 1 1 66 66 VAL CG1 C 13 24.491 0.3 . 2 . . . . 56 VAL CG1 . 19754 1 185 . 1 1 66 66 VAL N N 15 118.202 0.3 . 1 . . . . 56 VAL N . 19754 1 186 . 1 1 67 67 LEU C C 13 180.219 0.3 . 1 . . . . 57 LEU CO . 19754 1 187 . 1 1 67 67 LEU CA C 13 58.258 0.3 . 1 . . . . 57 LEU CA . 19754 1 188 . 1 1 67 67 LEU CB C 13 43.630 0.3 . 1 . . . . 57 LEU CB . 19754 1 189 . 1 1 67 67 LEU CG C 13 27.779 0.3 . 1 . . . . 57 LEU CG . 19754 1 190 . 1 1 67 67 LEU CD1 C 13 23.730 0.3 . 2 . . . . 57 LEU CD1 . 19754 1 191 . 1 1 67 67 LEU CD2 C 13 26.281 0.3 . 2 . . . . 57 LEU CD2 . 19754 1 192 . 1 1 67 67 LEU N N 15 121.833 0.3 . 1 . . . . 57 LEU N . 19754 1 193 . 1 1 68 68 LEU C C 13 178.664 0.3 . 1 . . . . 58 LEU CO . 19754 1 194 . 1 1 68 68 LEU CA C 13 58.069 0.3 . 1 . . . . 58 LEU CA . 19754 1 195 . 1 1 68 68 LEU CB C 13 40.480 0.3 . 1 . . . . 58 LEU CB . 19754 1 196 . 1 1 68 68 LEU CG C 13 27.480 0.3 . 1 . . . . 58 LEU CG . 19754 1 197 . 1 1 68 68 LEU CD1 C 13 24.837 0.3 . 2 . . . . 58 LEU CD1 . 19754 1 198 . 1 1 68 68 LEU N N 15 120.213 0.3 . 1 . . . . 58 LEU N . 19754 1 199 . 1 1 69 69 ILE C C 13 178.566 0.3 . 1 . . . . 59 ILE CO . 19754 1 200 . 1 1 69 69 ILE CA C 13 65.427 0.3 . 1 . . . . 59 ILE CA . 19754 1 201 . 1 1 69 69 ILE CB C 13 39.918 0.3 . 1 . . . . 59 ILE CB . 19754 1 202 . 1 1 69 69 ILE CG1 C 13 27.941 0.3 . 1 . . . . 59 ILE CG1 . 19754 1 203 . 1 1 69 69 ILE CG2 C 13 16.823 0.3 . 1 . . . . 59 ILE CG2 . 19754 1 204 . 1 1 69 69 ILE CD1 C 13 13.852 0.3 . 1 . . . . 59 ILE CD1 . 19754 1 205 . 1 1 69 69 ILE N N 15 116.038 0.3 . 1 . . . . 59 ILE N . 19754 1 206 . 1 1 70 70 SER C C 13 177.406 0.3 . 1 . . . . 60 SER CO . 19754 1 207 . 1 1 70 70 SER CA C 13 61.531 0.3 . 1 . . . . 60 SER CA . 19754 1 208 . 1 1 70 70 SER CB C 13 63.135 0.3 . 1 . . . . 60 SER CB . 19754 1 209 . 1 1 70 70 SER N N 15 116.072 0.3 . 1 . . . . 60 SER N . 19754 1 210 . 1 1 71 71 SER C C 13 177.201 0.3 . 1 . . . . 61 SER CO . 19754 1 211 . 1 1 71 71 SER CA C 13 61.545 0.3 . 1 . . . . 61 SER CA . 19754 1 212 . 1 1 71 71 SER CB C 13 63.219 0.3 . 1 . . . . 61 SER CB . 19754 1 213 . 1 1 71 71 SER N N 15 115.756 0.3 . 1 . . . . 61 SER N . 19754 1 214 . 1 1 72 72 VAL C C 13 178.732 0.3 . 1 . . . . 62 VAL CO . 19754 1 215 . 1 1 72 72 VAL CA C 13 65.605 0.3 . 1 . . . . 62 VAL CA . 19754 1 216 . 1 1 72 72 VAL CB C 13 31.852 0.3 . 1 . . . . 62 VAL CB . 19754 1 217 . 1 1 72 72 VAL CG1 C 13 23.807 0.3 . 2 . . . . 62 VAL CG1 . 19754 1 218 . 1 1 72 72 VAL CG2 C 13 22.689 0.3 . 2 . . . . 62 VAL CG2 . 19754 1 219 . 1 1 72 72 VAL N N 15 122.181 0.3 . 1 . . . . 62 VAL N . 19754 1 220 . 1 1 73 73 MET C C 13 178.196 0.3 . 1 . . . . 63 MET CO . 19754 1 221 . 1 1 73 73 MET CA C 13 58.564 0.3 . 1 . . . . 63 MET CA . 19754 1 222 . 1 1 73 73 MET CB C 13 31.234 0.3 . 1 . . . . 63 MET CB . 19754 1 223 . 1 1 73 73 MET N N 15 122.053 0.3 . 1 . . . . 63 MET N . 19754 1 224 . 1 1 74 74 LEU C C 13 178.503 0.3 . 1 . . . . 64 LEU CO . 19754 1 225 . 1 1 74 74 LEU CA C 13 58.405 0.3 . 1 . . . . 64 LEU CA . 19754 1 226 . 1 1 74 74 LEU CB C 13 40.084 0.3 . 1 . . . . 64 LEU CB . 19754 1 227 . 1 1 74 74 LEU CG C 13 27.547 0.3 . 1 . . . . 64 LEU CG . 19754 1 228 . 1 1 74 74 LEU CD1 C 13 23.304 0.3 . 2 . . . . 64 LEU CD1 . 19754 1 229 . 1 1 74 74 LEU N N 15 120.262 0.3 . 1 . . . . 64 LEU N . 19754 1 230 . 1 1 75 75 VAL C C 13 177.134 0.3 . 1 . . . . 65 VAL CO . 19754 1 231 . 1 1 75 75 VAL CA C 13 66.630 0.3 . 1 . . . . 65 VAL CA . 19754 1 232 . 1 1 75 75 VAL CB C 13 31.569 0.3 . 1 . . . . 65 VAL CB . 19754 1 233 . 1 1 75 75 VAL CG1 C 13 22.060 0.3 . 2 . . . . 65 VAL CG1 . 19754 1 234 . 1 1 75 75 VAL N N 15 115.667 0.3 . 1 . . . . 65 VAL N . 19754 1 235 . 1 1 76 76 MET C C 13 178.449 0.3 . 1 . . . . 66 MET CO . 19754 1 236 . 1 1 76 76 MET CA C 13 58.764 0.3 . 1 . . . . 66 MET CA . 19754 1 237 . 1 1 76 76 MET N N 15 119.846 0.3 . 1 . . . . 66 MET N . 19754 1 238 . 1 1 77 77 ILE C C 13 177.280 0.3 . 1 . . . . 67 ILE CO . 19754 1 239 . 1 1 77 77 ILE CA C 13 66.473 0.3 . 1 . . . . 67 ILE CA . 19754 1 240 . 1 1 77 77 ILE CB C 13 38.892 0.3 . 1 . . . . 67 ILE CB . 19754 1 241 . 1 1 77 77 ILE CG1 C 13 29.720 0.3 . 1 . . . . 67 ILE CG1 . 19754 1 242 . 1 1 77 77 ILE CG2 C 13 17.829 0.3 . 1 . . . . 67 ILE CG2 . 19754 1 243 . 1 1 77 77 ILE CD1 C 13 13.893 0.3 . 1 . . . . 67 ILE CD1 . 19754 1 244 . 1 1 77 77 ILE N N 15 119.623 0.3 . 1 . . . . 67 ILE N . 19754 1 245 . 1 1 78 78 VAL C C 13 178.051 0.3 . 1 . . . . 68 VAL CO . 19754 1 246 . 1 1 78 78 VAL CA C 13 66.460 0.3 . 1 . . . . 68 VAL CA . 19754 1 247 . 1 1 78 78 VAL CB C 13 31.503 0.3 . 1 . . . . 68 VAL CB . 19754 1 248 . 1 1 78 78 VAL CG1 C 13 24.331 0.3 . 2 . . . . 68 VAL CG1 . 19754 1 249 . 1 1 78 78 VAL CG2 C 13 22.786 0.3 . 2 . . . . 68 VAL CG2 . 19754 1 250 . 1 1 78 78 VAL N N 15 118.001 0.3 . 1 . . . . 68 VAL N . 19754 1 251 . 1 1 79 79 GLU C C 13 180.465 0.3 . 1 . . . . 69 GLU CO . 19754 1 252 . 1 1 79 79 GLU CA C 13 58.627 0.3 . 1 . . . . 69 GLU CA . 19754 1 253 . 1 1 79 79 GLU CB C 13 31.822 0.3 . 1 . . . . 69 GLU CB . 19754 1 254 . 1 1 79 79 GLU CG C 13 35.871 0.3 . 1 . . . . 69 GLU CG . 19754 1 255 . 1 1 79 79 GLU CD C 13 181.511 0.3 . 1 . . . . 69 GLU CD . 19754 1 256 . 1 1 79 79 GLU N N 15 121.833 0.3 . 1 . . . . 69 GLU N . 19754 1 257 . 1 1 80 80 LEU C C 13 178.644 0.3 . 1 . . . . 70 LEU CO . 19754 1 258 . 1 1 80 80 LEU CA C 13 59.090 0.3 . 1 . . . . 70 LEU CA . 19754 1 259 . 1 1 80 80 LEU CB C 13 41.440 0.3 . 1 . . . . 70 LEU CB . 19754 1 260 . 1 1 80 80 LEU CG C 13 27.923 0.3 . 1 . . . . 70 LEU CG . 19754 1 261 . 1 1 80 80 LEU CD1 C 13 25.792 0.3 . 2 . . . . 70 LEU CD1 . 19754 1 262 . 1 1 80 80 LEU CD2 C 13 22.889 0.3 . 2 . . . . 70 LEU CD2 . 19754 1 263 . 1 1 80 80 LEU N N 15 123.823 0.3 . 1 . . . . 70 LEU N . 19754 1 264 . 1 1 81 81 LEU C C 13 178.681 0.3 . 1 . . . . 71 LEU CO . 19754 1 265 . 1 1 81 81 LEU CA C 13 57.607 0.3 . 1 . . . . 71 LEU CA . 19754 1 266 . 1 1 81 81 LEU CB C 13 41.260 0.3 . 1 . . . . 71 LEU CB . 19754 1 267 . 1 1 81 81 LEU CG C 13 26.739 0.3 . 1 . . . . 71 LEU CG . 19754 1 268 . 1 1 81 81 LEU CD1 C 13 23.766 0.3 . 2 . . . . 71 LEU CD1 . 19754 1 269 . 1 1 81 81 LEU CD2 C 13 22.342 0.3 . 2 . . . . 71 LEU CD2 . 19754 1 270 . 1 1 81 81 LEU N N 15 117.507 0.3 . 1 . . . . 71 LEU N . 19754 1 271 . 1 1 82 82 ASN C C 13 177.098 0.3 . 1 . . . . 72 ASN CO . 19754 1 272 . 1 1 82 82 ASN CA C 13 56.641 0.3 . 1 . . . . 72 ASN CA . 19754 1 273 . 1 1 82 82 ASN CB C 13 39.407 0.3 . 1 . . . . 72 ASN CB . 19754 1 274 . 1 1 82 82 ASN CG C 13 173.553 0.3 . 1 . . . . 72 ASN CG . 19754 1 275 . 1 1 82 82 ASN N N 15 118.286 0.3 . 1 . . . . 72 ASN N . 19754 1 276 . 1 1 83 83 SER C C 13 177.021 0.3 . 1 . . . . 73 SER CO . 19754 1 277 . 1 1 83 83 SER CA C 13 62.611 0.3 . 1 . . . . 73 SER CA . 19754 1 278 . 1 1 83 83 SER CB C 13 63.428 0.3 . 1 . . . . 73 SER CB . 19754 1 279 . 1 1 83 83 SER N N 15 116.247 0.3 . 1 . . . . 73 SER N . 19754 1 280 . 1 1 84 84 ALA C C 13 178.932 0.3 . 1 . . . . 74 ALA CO . 19754 1 281 . 1 1 84 84 ALA CA C 13 55.696 0.3 . 1 . . . . 74 ALA CA . 19754 1 282 . 1 1 84 84 ALA CB C 13 18.574 0.3 . 1 . . . . 74 ALA CB . 19754 1 283 . 1 1 84 84 ALA N N 15 127.798 0.3 . 1 . . . . 74 ALA N . 19754 1 284 . 1 1 85 85 ILE C C 13 177.779 0.3 . 1 . . . . 75 ILE CO . 19754 1 285 . 1 1 85 85 ILE CA C 13 65.281 0.3 . 1 . . . . 75 ILE CA . 19754 1 286 . 1 1 85 85 ILE CB C 13 37.476 0.3 . 1 . . . . 75 ILE CB . 19754 1 287 . 1 1 85 85 ILE CG1 C 13 30.203 0.3 . 1 . . . . 75 ILE CG1 . 19754 1 288 . 1 1 85 85 ILE CG2 C 13 16.984 0.3 . 1 . . . . 75 ILE CG2 . 19754 1 289 . 1 1 85 85 ILE CD1 C 13 13.742 0.3 . 1 . . . . 75 ILE CD1 . 19754 1 290 . 1 1 85 85 ILE N N 15 118.859 0.3 . 1 . . . . 75 ILE N . 19754 1 291 . 1 1 86 86 GLU C C 13 177.181 0.3 . 1 . . . . 76 GLU CO . 19754 1 292 . 1 1 86 86 GLU CA C 13 60.115 0.3 . 1 . . . . 76 GLU CA . 19754 1 293 . 1 1 86 86 GLU CB C 13 32.336 0.3 . 1 . . . . 76 GLU CB . 19754 1 294 . 1 1 86 86 GLU CG C 13 34.307 0.3 . 1 . . . . 76 GLU CG . 19754 1 295 . 1 1 86 86 GLU N N 15 120.191 0.3 . 1 . . . . 76 GLU N . 19754 1 296 . 1 1 87 87 ALA C C 13 179.514 0.3 . 1 . . . . 77 ALA CO . 19754 1 297 . 1 1 87 87 ALA CA C 13 54.982 0.3 . 1 . . . . 77 ALA CA . 19754 1 298 . 1 1 87 87 ALA CB C 13 17.394 0.3 . 1 . . . . 77 ALA CB . 19754 1 299 . 1 1 87 87 ALA N N 15 119.906 0.3 . 1 . . . . 77 ALA N . 19754 1 300 . 1 1 88 88 VAL CA C 13 66.100 0.3 . 1 . . . . 78 VAL CA . 19754 1 301 . 1 1 88 88 VAL N N 15 117.744 0.3 . 1 . . . . 78 VAL N . 19754 1 302 . 1 1 89 89 VAL C C 13 177.593 0.3 . 1 . . . . 79 VAL CO . 19754 1 303 . 1 1 89 89 VAL CA C 13 66.917 0.3 . 1 . . . . 79 VAL CA . 19754 1 304 . 1 1 89 89 VAL CB C 13 31.186 0.3 . 1 . . . . 79 VAL CB . 19754 1 305 . 1 1 89 89 VAL CG1 C 13 23.588 0.3 . 2 . . . . 79 VAL CG1 . 19754 1 306 . 1 1 89 89 VAL CG2 C 13 22.037 0.3 . 2 . . . . 79 VAL CG2 . 19754 1 307 . 1 1 89 89 VAL N N 15 121.307 0.3 . 1 . . . . 79 VAL N . 19754 1 308 . 1 1 90 90 ASP C C 13 178.635 0.3 . 1 . . . . 80 ASP CO . 19754 1 309 . 1 1 90 90 ASP CA C 13 56.526 0.3 . 1 . . . . 80 ASP CA . 19754 1 310 . 1 1 90 90 ASP CB C 13 39.799 0.3 . 1 . . . . 80 ASP CB . 19754 1 311 . 1 1 90 90 ASP N N 15 121.132 0.3 . 1 . . . . 80 ASP N . 19754 1 312 . 1 1 96 96 TYR C C 13 177.194 0.3 . 1 . . . . 86 TYR CO . 19754 1 313 . 1 1 96 96 TYR CA C 13 60.385 0.3 . 1 . . . . 86 TYR CA . 19754 1 314 . 1 1 96 96 TYR CB C 13 39.689 0.3 . 1 . . . . 86 TYR CB . 19754 1 315 . 1 1 96 96 TYR N N 15 115.178 0.3 . 1 . . . . 86 TYR N . 19754 1 316 . 1 1 97 97 HIS C C 13 179.048 0.3 . 1 . . . . 87 HIS CO . 19754 1 317 . 1 1 97 97 HIS CA C 13 59.178 0.3 . 1 . . . . 87 HIS CA . 19754 1 318 . 1 1 97 97 HIS CB C 13 30.963 0.3 . 1 . . . . 87 HIS CB . 19754 1 319 . 1 1 97 97 HIS N N 15 116.961 0.3 . 1 . . . . 87 HIS N . 19754 1 320 . 1 1 98 98 GLU C C 13 178.579 0.3 . 1 . . . . 88 GLU CO . 19754 1 321 . 1 1 98 98 GLU CA C 13 59.057 0.3 . 1 . . . . 88 GLU CA . 19754 1 322 . 1 1 98 98 GLU CB C 13 27.733 0.3 . 1 . . . . 88 GLU CB . 19754 1 323 . 1 1 98 98 GLU CG C 13 34.093 0.3 . 1 . . . . 88 GLU CG . 19754 1 324 . 1 1 98 98 GLU CD C 13 177.020 0.3 . 1 . . . . 88 GLU CD . 19754 1 325 . 1 1 98 98 GLU N N 15 116.027 0.3 . 1 . . . . 88 GLU N . 19754 1 326 . 1 1 99 99 LEU C C 13 178.608 0.3 . 1 . . . . 89 LEU CO . 19754 1 327 . 1 1 99 99 LEU CA C 13 57.773 0.3 . 1 . . . . 89 LEU CA . 19754 1 328 . 1 1 99 99 LEU CB C 13 41.967 0.3 . 1 . . . . 89 LEU CB . 19754 1 329 . 1 1 99 99 LEU CG C 13 27.476 0.3 . 1 . . . . 89 LEU CG . 19754 1 330 . 1 1 99 99 LEU CD1 C 13 23.047 0.3 . 2 . . . . 89 LEU CD1 . 19754 1 331 . 1 1 99 99 LEU CD2 C 13 22.245 0.3 . 2 . . . . 89 LEU CD2 . 19754 1 332 . 1 1 99 99 LEU N N 15 118.163 0.3 . 1 . . . . 89 LEU N . 19754 1 333 . 1 1 100 100 SER C C 13 176.124 0.3 . 1 . . . . 90 SER CO . 19754 1 334 . 1 1 100 100 SER CA C 13 62.086 0.3 . 1 . . . . 90 SER CA . 19754 1 335 . 1 1 100 100 SER CB C 13 63.609 0.3 . 1 . . . . 90 SER CB . 19754 1 336 . 1 1 100 100 SER N N 15 115.737 0.3 . 1 . . . . 90 SER N . 19754 1 337 . 1 1 101 101 GLY C C 13 175.095 0.3 . 1 . . . . 91 GLY CO . 19754 1 338 . 1 1 101 101 GLY CA C 13 47.425 0.3 . 1 . . . . 91 GLY CA . 19754 1 339 . 1 1 101 101 GLY N N 15 107.675 0.3 . 1 . . . . 91 GLY N . 19754 1 340 . 1 1 102 102 ARG C C 13 178.712 0.3 . 1 . . . . 92 ARG CO . 19754 1 341 . 1 1 102 102 ARG CA C 13 59.272 0.3 . 1 . . . . 92 ARG CA . 19754 1 342 . 1 1 102 102 ARG CB C 13 31.792 0.3 . 1 . . . . 92 ARG CB . 19754 1 343 . 1 1 102 102 ARG N N 15 120.933 0.3 . 1 . . . . 92 ARG N . 19754 1 344 . 1 1 103 103 ALA C C 13 179.782 0.3 . 1 . . . . 93 ALA CO . 19754 1 345 . 1 1 103 103 ALA CA C 13 55.683 0.3 . 1 . . . . 93 ALA CA . 19754 1 346 . 1 1 103 103 ALA CB C 13 19.332 0.3 . 1 . . . . 93 ALA CB . 19754 1 347 . 1 1 103 103 ALA N N 15 119.504 0.3 . 1 . . . . 93 ALA N . 19754 1 348 . 1 1 104 104 LYS C C 13 180.089 0.3 . 1 . . . . 94 LYS CO . 19754 1 349 . 1 1 104 104 LYS CA C 13 59.648 0.3 . 1 . . . . 94 LYS CA . 19754 1 350 . 1 1 104 104 LYS CB C 13 31.822 0.3 . 1 . . . . 94 LYS CB . 19754 1 351 . 1 1 104 104 LYS CG C 13 27.542 0.3 . 1 . . . . 94 LYS CG . 19754 1 352 . 1 1 104 104 LYS N N 15 114.313 0.3 . 1 . . . . 94 LYS N . 19754 1 353 . 1 1 105 105 ASP C C 13 179.007 0.3 . 1 . . . . 95 ASP CO . 19754 1 354 . 1 1 105 105 ASP CA C 13 57.533 0.3 . 1 . . . . 95 ASP CA . 19754 1 355 . 1 1 105 105 ASP CB C 13 38.618 0.3 . 1 . . . . 95 ASP CB . 19754 1 356 . 1 1 105 105 ASP CG C 13 177.239 0.3 . 1 . . . . 95 ASP CG . 19754 1 357 . 1 1 105 105 ASP N N 15 121.531 0.3 . 1 . . . . 95 ASP N . 19754 1 358 . 1 1 106 106 MET C C 13 178.015 0.3 . 1 . . . . 96 MET CO . 19754 1 359 . 1 1 106 106 MET CA C 13 60.662 0.3 . 1 . . . . 96 MET CA . 19754 1 360 . 1 1 106 106 MET CB C 13 32.413 0.3 . 1 . . . . 96 MET CB . 19754 1 361 . 1 1 106 106 MET CG C 13 34.310 0.3 . 1 . . . . 96 MET CG . 19754 1 362 . 1 1 106 106 MET N N 15 120.886 0.3 . 1 . . . . 96 MET N . 19754 1 363 . 1 1 107 107 GLY C C 13 176.328 0.3 . 1 . . . . 97 GLY CO . 19754 1 364 . 1 1 107 107 GLY CA C 13 47.394 0.3 . 1 . . . . 97 GLY CA . 19754 1 365 . 1 1 107 107 GLY N N 15 107.239 0.3 . 1 . . . . 97 GLY N . 19754 1 366 . 1 1 108 108 SER C C 13 177.113 0.3 . 1 . . . . 98 SER CO . 19754 1 367 . 1 1 108 108 SER CA C 13 62.402 0.3 . 1 . . . . 98 SER CA . 19754 1 368 . 1 1 108 108 SER CB C 13 63.164 0.3 . 1 . . . . 98 SER CB . 19754 1 369 . 1 1 108 108 SER N N 15 116.318 0.3 . 1 . . . . 98 SER N . 19754 1 370 . 1 1 109 109 ALA C C 13 178.600 0.3 . 1 . . . . 99 ALA CO . 19754 1 371 . 1 1 109 109 ALA CA C 13 54.875 0.3 . 1 . . . . 99 ALA CA . 19754 1 372 . 1 1 109 109 ALA CB C 13 18.390 0.3 . 1 . . . . 99 ALA CB . 19754 1 373 . 1 1 109 109 ALA N N 15 123.344 0.3 . 1 . . . . 99 ALA N . 19754 1 374 . 1 1 110 110 ALA C C 13 179.104 0.3 . 1 . . . . 100 ALA CO . 19754 1 375 . 1 1 110 110 ALA CA C 13 55.621 0.3 . 1 . . . . 100 ALA CA . 19754 1 376 . 1 1 110 110 ALA CB C 13 18.036 0.3 . 1 . . . . 100 ALA CB . 19754 1 377 . 1 1 110 110 ALA N N 15 121.315 0.3 . 1 . . . . 100 ALA N . 19754 1 378 . 1 1 111 111 VAL C C 13 178.126 0.3 . 1 . . . . 101 VAL CO . 19754 1 379 . 1 1 111 111 VAL CA C 13 66.613 0.3 . 1 . . . . 101 VAL CA . 19754 1 380 . 1 1 111 111 VAL CB C 13 31.403 0.3 . 1 . . . . 101 VAL CB . 19754 1 381 . 1 1 111 111 VAL CG1 C 13 22.201 0.3 . 2 . . . . 101 VAL CG1 . 19754 1 382 . 1 1 111 111 VAL N N 15 117.859 0.3 . 1 . . . . 101 VAL N . 19754 1 383 . 1 1 112 112 LEU C C 13 179.054 0.3 . 1 . . . . 102 LEU CO . 19754 1 384 . 1 1 112 112 LEU CA C 13 58.821 0.3 . 1 . . . . 102 LEU CA . 19754 1 385 . 1 1 112 112 LEU CB C 13 39.444 0.3 . 1 . . . . 102 LEU CB . 19754 1 386 . 1 1 112 112 LEU CG C 13 26.656 0.3 . 1 . . . . 102 LEU CG . 19754 1 387 . 1 1 112 112 LEU CD1 C 13 23.192 0.3 . 2 . . . . 102 LEU CD1 . 19754 1 388 . 1 1 112 112 LEU N N 15 120.450 0.3 . 1 . . . . 102 LEU N . 19754 1 389 . 1 1 113 113 ILE C C 13 178.113 0.3 . 1 . . . . 103 ILE CO . 19754 1 390 . 1 1 113 113 ILE CA C 13 63.489 0.3 . 1 . . . . 103 ILE CA . 19754 1 391 . 1 1 113 113 ILE CB C 13 35.170 0.3 . 1 . . . . 103 ILE CB . 19754 1 392 . 1 1 113 113 ILE CG1 C 13 27.734 0.3 . 1 . . . . 103 ILE CG1 . 19754 1 393 . 1 1 113 113 ILE CG2 C 13 19.089 0.3 . 1 . . . . 103 ILE CG2 . 19754 1 394 . 1 1 113 113 ILE CD1 C 13 10.127 0.3 . 1 . . . . 103 ILE CD1 . 19754 1 395 . 1 1 113 113 ILE N N 15 117.413 0.3 . 1 . . . . 103 ILE N . 19754 1 396 . 1 1 114 114 ALA C C 13 180.371 0.3 . 1 . . . . 104 ALA CO . 19754 1 397 . 1 1 114 114 ALA CA C 13 56.175 0.3 . 1 . . . . 104 ALA CA . 19754 1 398 . 1 1 114 114 ALA CB C 13 17.630 0.3 . 1 . . . . 104 ALA CB . 19754 1 399 . 1 1 114 114 ALA N N 15 123.985 0.3 . 1 . . . . 104 ALA N . 19754 1 400 . 1 1 115 115 ILE C C 13 177.820 0.3 . 1 . . . . 105 ILE CO . 19754 1 401 . 1 1 115 115 ILE CA C 13 66.326 0.3 . 1 . . . . 105 ILE CA . 19754 1 402 . 1 1 115 115 ILE CB C 13 38.055 0.3 . 1 . . . . 105 ILE CB . 19754 1 403 . 1 1 115 115 ILE CG1 C 13 31.173 0.3 . 1 . . . . 105 ILE CG1 . 19754 1 404 . 1 1 115 115 ILE CG2 C 13 16.978 0.3 . 1 . . . . 105 ILE CG2 . 19754 1 405 . 1 1 115 115 ILE CD1 C 13 14.825 0.3 . 1 . . . . 105 ILE CD1 . 19754 1 406 . 1 1 115 115 ILE N N 15 122.134 0.3 . 1 . . . . 105 ILE N . 19754 1 407 . 1 1 116 116 ILE C C 13 177.759 0.3 . 1 . . . . 106 ILE CO . 19754 1 408 . 1 1 116 116 ILE CA C 13 66.055 0.3 . 1 . . . . 106 ILE CA . 19754 1 409 . 1 1 116 116 ILE CB C 13 37.660 0.3 . 1 . . . . 106 ILE CB . 19754 1 410 . 1 1 116 116 ILE CG1 C 13 29.547 0.3 . 1 . . . . 106 ILE CG1 . 19754 1 411 . 1 1 116 116 ILE CG2 C 13 17.528 0.3 . 1 . . . . 106 ILE CG2 . 19754 1 412 . 1 1 116 116 ILE CD1 C 13 13.727 0.3 . 1 . . . . 106 ILE CD . 19754 1 413 . 1 1 116 116 ILE N N 15 121.078 0.3 . 1 . . . . 106 ILE N . 19754 1 414 . 1 1 117 117 ASP C C 13 178.049 0.3 . 1 . . . . 107 ASP CO . 19754 1 415 . 1 1 117 117 ASP CA C 13 55.778 0.3 . 1 . . . . 107 ASP CA . 19754 1 416 . 1 1 117 117 ASP CB C 13 38.122 0.3 . 1 . . . . 107 ASP CB . 19754 1 417 . 1 1 117 117 ASP CG C 13 173.520 0.3 . 1 . . . . 107 ASP CG . 19754 1 418 . 1 1 117 117 ASP N N 15 118.324 0.3 . 1 . . . . 107 ASP N . 19754 1 419 . 1 1 118 118 ALA C C 13 178.716 0.3 . 1 . . . . 108 ALA CO . 19754 1 420 . 1 1 118 118 ALA CA C 13 56.383 0.3 . 1 . . . . 108 ALA CA . 19754 1 421 . 1 1 118 118 ALA CB C 13 17.264 0.3 . 1 . . . . 108 ALA CB . 19754 1 422 . 1 1 118 118 ALA N N 15 125.604 0.3 . 1 . . . . 108 ALA N . 19754 1 423 . 1 1 119 119 VAL C C 13 178.416 0.3 . 1 . . . . 109 VAL CO . 19754 1 424 . 1 1 119 119 VAL CA C 13 67.210 0.3 . 1 . . . . 109 VAL CA . 19754 1 425 . 1 1 119 119 VAL CB C 13 31.831 0.3 . 1 . . . . 109 VAL CB . 19754 1 426 . 1 1 119 119 VAL CG1 C 13 23.169 0.3 . 2 . . . . 109 VAL CG1 . 19754 1 427 . 1 1 119 119 VAL CG2 C 13 22.079 0.3 . 2 . . . . 109 VAL CG2 . 19754 1 428 . 1 1 119 119 VAL N N 15 118.751 0.3 . 1 . . . . 109 VAL N . 19754 1 429 . 1 1 120 120 ILE C C 13 179.421 0.3 . 1 . . . . 110 ILE CO . 19754 1 430 . 1 1 120 120 ILE CA C 13 66.338 0.3 . 1 . . . . 110 ILE CA . 19754 1 431 . 1 1 120 120 ILE CB C 13 37.969 0.3 . 1 . . . . 110 ILE CB . 19754 1 432 . 1 1 120 120 ILE CG1 C 13 30.110 0.3 . 1 . . . . 110 ILE CG1 . 19754 1 433 . 1 1 120 120 ILE CG2 C 13 17.858 0.3 . 1 . . . . 110 ILE CG2 . 19754 1 434 . 1 1 120 120 ILE CD1 C 13 14.018 0.3 . 1 . . . . 110 ILE CD . 19754 1 435 . 1 1 120 120 ILE N N 15 117.921 0.3 . 1 . . . . 110 ILE N . 19754 1 436 . 1 1 121 121 THR C C 13 176.290 0.3 . 1 . . . . 111 THR CO . 19754 1 437 . 1 1 121 121 THR CA C 13 67.557 0.3 . 1 . . . . 111 THR CA . 19754 1 438 . 1 1 121 121 THR CB C 13 68.745 0.3 . 1 . . . . 111 THR CB . 19754 1 439 . 1 1 121 121 THR CG2 C 13 22.038 0.3 . 1 . . . . 111 THR CG . 19754 1 440 . 1 1 121 121 THR N N 15 117.105 0.3 . 1 . . . . 111 THR N . 19754 1 441 . 1 1 122 122 TRP C C 13 178.861 0.3 . 1 . . . . 112 TRP CO . 19754 1 442 . 1 1 122 122 TRP CA C 13 63.424 0.3 . 1 . . . . 112 TRP CA . 19754 1 443 . 1 1 122 122 TRP CB C 13 27.980 0.3 . 1 . . . . 112 TRP CB . 19754 1 444 . 1 1 122 122 TRP CG C 13 114.761 0.3 . 1 . . . . 112 TRP CG . 19754 1 445 . 1 1 122 122 TRP N N 15 120.787 0.3 . 1 . . . . 112 TRP N . 19754 1 446 . 1 1 123 123 CYS C C 13 177.096 0.3 . 1 . . . . 113 CYS CO . 19754 1 447 . 1 1 123 123 CYS CA C 13 65.396 0.3 . 1 . . . . 113 CYS CA . 19754 1 448 . 1 1 123 123 CYS CB C 13 27.819 0.3 . 1 . . . . 113 CYS CB . 19754 1 449 . 1 1 123 123 CYS N N 15 116.349 0.3 . 1 . . . . 113 CYS N . 19754 1 450 . 1 1 124 124 ILE C C 13 177.770 0.3 . 1 . . . . 114 ILE CO . 19754 1 451 . 1 1 124 124 ILE CA C 13 65.752 0.3 . 1 . . . . 114 ILE CA . 19754 1 452 . 1 1 124 124 ILE CB C 13 38.187 0.3 . 1 . . . . 114 ILE CB . 19754 1 453 . 1 1 124 124 ILE CG2 C 13 17.884 0.3 . 1 . . . . 114 ILE CG2 . 19754 1 454 . 1 1 124 124 ILE CD1 C 13 14.383 0.3 . 1 . . . . 114 ILE CD . 19754 1 455 . 1 1 124 124 ILE N N 15 117.466 0.3 . 1 . . . . 114 ILE N . 19754 1 456 . 1 1 125 125 LEU CA C 13 57.555 0.3 . 1 . . . . 115 LEU CA . 19754 1 457 . 1 1 125 125 LEU CB C 13 40.227 0.3 . 1 . . . . 115 LEU CB . 19754 1 458 . 1 1 125 125 LEU CG C 13 25.495 0.3 . 1 . . . . 115 LEU CG . 19754 1 459 . 1 1 125 125 LEU N N 15 118.088 0.3 . 1 . . . . 115 LEU N . 19754 1 460 . 1 1 126 126 LEU CA C 13 58.137 0.3 . 1 . . . . 116 LEU CA . 19754 1 461 . 1 1 126 126 LEU CB C 13 42.207 0.3 . 1 . . . . 116 LEU CB . 19754 1 462 . 1 1 126 126 LEU CG C 13 27.226 0.3 . 1 . . . . 116 LEU CG . 19754 1 463 . 1 1 126 126 LEU N N 15 118.346 0.3 . 1 . . . . 116 LEU N . 19754 1 stop_ save_