data_11502 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11502 _Entry.Title ; Copper(I) loaded form of the first domain of the human copper chaperone for SOD1, CCS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-15 _Entry.Accession_date 2012-05-18 _Entry.Last_release_date 2013-04-01 _Entry.Original_release_date 2013-04-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lucia Banci . . . 11502 2 Ivano Bertini . . . 11502 3 Francesca Cantini . . . 11502 4 Tatiana Kozyreva . . . 11502 5 Jeffrey Rubino . T. . 11502 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 11502 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'copper chaperone' . 11502 'human CCS' . 11502 'human SOD1' . 11502 'solution NMR' . 11502 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11502 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 334 11502 '15N chemical shifts' 94 11502 '1H chemical shifts' 475 11502 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-04-01 2012-05-15 original author . 11502 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2CRL 'apo form of the first domain of the human copper chaperone for SOD1, CCS' 11502 PDB 2RSQ 'BMRB Entry Tracking System' 11502 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11502 _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 'Copper(I) loaded form of the first domain of the human copper chaperone for SOD1, CCS' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Lucia Banci . . . 11502 1 2 Ivano Bertini . . . 11502 1 3 Francesca Cantini . . . 11502 1 4 Tatiana Kozyreva . . . 11502 1 5 Jeffrey Rubino . T. . 11502 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11502 _Assembly.ID 1 _Assembly.Name 'Cu(I) bound D1CCS' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 D1CCS 1 $D1CCS A . yes native no no . . . 11502 1 2 'COPPER (I) ION' 2 $entity_CU1 B . no native no no . . . 11502 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D1CCS _Entity.Sf_category entity _Entity.Sf_framecode D1CCS _Entity.Entry_ID 11502 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name D1CCS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSFTMASDSGNQGTLCTLEF AVQMTCQSCVDAVRKSLQGV AGVQDVEVHLEDQMVLVHTT LPSQEVQALLEGTGRQAVLK GMGSGQLQN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; GSFT gateway system. We have removed residues MASDSGNQ at the Nterminus and residues SGQLQN at the Cterminus because they are unstructured ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Cys22 and Cys25 are bound to Cu(I)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7561.739 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2CRL . "The Apo Form Of Hma Domain Of Copper Chaperone For Superoxide Dismutase" . . . . . 100.00 98 97.75 97.75 1.12e-52 . . . . 11502 1 2 no PDB 2RSQ . "Copper(i) Loaded Form Of The First Domain Of The Human Copper Chaperone For Sod1, Ccs" . . . . . 100.00 89 100.00 100.00 5.68e-55 . . . . 11502 1 3 no DBJ BAI63082 . "copper chaperone for superoxide dismutase [Hylobates lar]" . . . . . 95.51 274 97.65 98.82 2.33e-47 . . . . 11502 1 4 no DBJ BAI63083 . "copper chaperone for superoxide dismutase [Pan troglodytes]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 5 no DBJ BAI63084 . "copper chaperone for superoxide dismutase [Pongo pygmaeus]" . . . . . 95.51 274 98.82 98.82 1.85e-48 . . . . 11502 1 6 no DBJ BAI63087 . "copper chaperone for superoxide dismutase [Callithrix jacchus]" . . . . . 95.51 274 98.82 100.00 2.58e-48 . . . . 11502 1 7 no EMBL CAG46726 . "CCS [Homo sapiens]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 8 no GB AAC51764 . "copper chaperone for superoxide dismutase [Homo sapiens]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 9 no GB AAI05017 . "Copper chaperone for superoxide dismutase [Homo sapiens]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 10 no GB AAI12056 . "Copper chaperone for superoxide dismutase [Homo sapiens]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 11 no GB AAM50090 . "superoxide dismutase copper chaperone [Homo sapiens]" . . . . . 95.51 274 100.00 100.00 3.76e-49 . . . . 11502 1 12 no GB AAX36906 . "copper chaperone for superoxide dismutase [synthetic construct]" . . . . . 95.51 275 100.00 100.00 3.82e-49 . . . . 11502 1 13 no REF NP_001167001 . "copper chaperone for superoxide dismutase [Pan troglodytes]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 14 no REF NP_001171971 . "copper chaperone for superoxide dismutase [Callithrix jacchus]" . . . . . 95.51 274 98.82 100.00 2.58e-48 . . . . 11502 1 15 no REF NP_005116 . "copper chaperone for superoxide dismutase [Homo sapiens]" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 1 16 no REF XP_002821513 . "PREDICTED: copper chaperone for superoxide dismutase [Pongo abelii]" . . . . . 95.51 274 98.82 98.82 1.85e-48 . . . . 11502 1 17 no REF XP_003828733 . "PREDICTED: copper chaperone for superoxide dismutase [Pan paniscus]" . . . . . 95.51 274 98.82 98.82 1.79e-48 . . . . 11502 1 18 no SP O14618 . "RecName: Full=Copper chaperone for superoxide dismutase; AltName: Full=Superoxide dismutase copper chaperone" . . . . . 95.51 274 100.00 100.00 3.64e-49 . . . . 11502 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 -3 GLY . 11502 1 2 -2 SER . 11502 1 3 -1 PHE . 11502 1 4 0 THR . 11502 1 5 1 MET . 11502 1 6 2 ALA . 11502 1 7 3 SER . 11502 1 8 4 ASP . 11502 1 9 5 SER . 11502 1 10 6 GLY . 11502 1 11 7 ASN . 11502 1 12 8 GLN . 11502 1 13 9 GLY . 11502 1 14 10 THR . 11502 1 15 11 LEU . 11502 1 16 12 CYS . 11502 1 17 13 THR . 11502 1 18 14 LEU . 11502 1 19 15 GLU . 11502 1 20 16 PHE . 11502 1 21 17 ALA . 11502 1 22 18 VAL . 11502 1 23 19 GLN . 11502 1 24 20 MET . 11502 1 25 21 THR . 11502 1 26 22 CYS . 11502 1 27 23 GLN . 11502 1 28 24 SER . 11502 1 29 25 CYS . 11502 1 30 26 VAL . 11502 1 31 27 ASP . 11502 1 32 28 ALA . 11502 1 33 29 VAL . 11502 1 34 30 ARG . 11502 1 35 31 LYS . 11502 1 36 32 SER . 11502 1 37 33 LEU . 11502 1 38 34 GLN . 11502 1 39 35 GLY . 11502 1 40 36 VAL . 11502 1 41 37 ALA . 11502 1 42 38 GLY . 11502 1 43 39 VAL . 11502 1 44 40 GLN . 11502 1 45 41 ASP . 11502 1 46 42 VAL . 11502 1 47 43 GLU . 11502 1 48 44 VAL . 11502 1 49 45 HIS . 11502 1 50 46 LEU . 11502 1 51 47 GLU . 11502 1 52 48 ASP . 11502 1 53 49 GLN . 11502 1 54 50 MET . 11502 1 55 51 VAL . 11502 1 56 52 LEU . 11502 1 57 53 VAL . 11502 1 58 54 HIS . 11502 1 59 55 THR . 11502 1 60 56 THR . 11502 1 61 57 LEU . 11502 1 62 58 PRO . 11502 1 63 59 SER . 11502 1 64 60 GLN . 11502 1 65 61 GLU . 11502 1 66 62 VAL . 11502 1 67 63 GLN . 11502 1 68 64 ALA . 11502 1 69 65 LEU . 11502 1 70 66 LEU . 11502 1 71 67 GLU . 11502 1 72 68 GLY . 11502 1 73 69 THR . 11502 1 74 70 GLY . 11502 1 75 71 ARG . 11502 1 76 72 GLN . 11502 1 77 73 ALA . 11502 1 78 74 VAL . 11502 1 79 75 LEU . 11502 1 80 76 LYS . 11502 1 81 77 GLY . 11502 1 82 78 MET . 11502 1 83 79 GLY . 11502 1 84 80 SER . 11502 1 85 81 GLY . 11502 1 86 82 GLN . 11502 1 87 83 LEU . 11502 1 88 84 GLN . 11502 1 89 85 ASN . 11502 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 11502 1 . SER 2 2 11502 1 . PHE 3 3 11502 1 . THR 4 4 11502 1 . MET 5 5 11502 1 . ALA 6 6 11502 1 . SER 7 7 11502 1 . ASP 8 8 11502 1 . SER 9 9 11502 1 . GLY 10 10 11502 1 . ASN 11 11 11502 1 . GLN 12 12 11502 1 . GLY 13 13 11502 1 . THR 14 14 11502 1 . LEU 15 15 11502 1 . CYS 16 16 11502 1 . THR 17 17 11502 1 . LEU 18 18 11502 1 . GLU 19 19 11502 1 . PHE 20 20 11502 1 . ALA 21 21 11502 1 . VAL 22 22 11502 1 . GLN 23 23 11502 1 . MET 24 24 11502 1 . THR 25 25 11502 1 . CYS 26 26 11502 1 . GLN 27 27 11502 1 . SER 28 28 11502 1 . CYS 29 29 11502 1 . VAL 30 30 11502 1 . ASP 31 31 11502 1 . ALA 32 32 11502 1 . VAL 33 33 11502 1 . ARG 34 34 11502 1 . LYS 35 35 11502 1 . SER 36 36 11502 1 . LEU 37 37 11502 1 . GLN 38 38 11502 1 . GLY 39 39 11502 1 . VAL 40 40 11502 1 . ALA 41 41 11502 1 . GLY 42 42 11502 1 . VAL 43 43 11502 1 . GLN 44 44 11502 1 . ASP 45 45 11502 1 . VAL 46 46 11502 1 . GLU 47 47 11502 1 . VAL 48 48 11502 1 . HIS 49 49 11502 1 . LEU 50 50 11502 1 . GLU 51 51 11502 1 . ASP 52 52 11502 1 . GLN 53 53 11502 1 . MET 54 54 11502 1 . VAL 55 55 11502 1 . LEU 56 56 11502 1 . VAL 57 57 11502 1 . HIS 58 58 11502 1 . THR 59 59 11502 1 . THR 60 60 11502 1 . LEU 61 61 11502 1 . PRO 62 62 11502 1 . SER 63 63 11502 1 . GLN 64 64 11502 1 . GLU 65 65 11502 1 . VAL 66 66 11502 1 . GLN 67 67 11502 1 . ALA 68 68 11502 1 . LEU 69 69 11502 1 . LEU 70 70 11502 1 . GLU 71 71 11502 1 . GLY 72 72 11502 1 . THR 73 73 11502 1 . GLY 74 74 11502 1 . ARG 75 75 11502 1 . GLN 76 76 11502 1 . ALA 77 77 11502 1 . VAL 78 78 11502 1 . LEU 79 79 11502 1 . LYS 80 80 11502 1 . GLY 81 81 11502 1 . MET 82 82 11502 1 . GLY 83 83 11502 1 . SER 84 84 11502 1 . GLY 85 85 11502 1 . GLN 86 86 11502 1 . LEU 87 87 11502 1 . GLN 88 88 11502 1 . ASN 89 89 11502 1 stop_ save_ save_entity_CU1 _Entity.Sf_category entity _Entity.Sf_framecode entity_CU1 _Entity.Entry_ID 11502 _Entity.ID 2 _Entity.BMRB_code CU1 _Entity.Name entity_CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COPPER (I) ION' BMRB 11502 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (I) ION' BMRB 11502 2 CU1 'Three letter code' 11502 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CU1 $chem_comp_CU1 11502 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CU1 CU 11502 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11502 _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 $D1CCS . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11502 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 11502 _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 $D1CCS . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pDEST-HIs-MPB . . . . . . 11502 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 11502 _Chem_comp.ID CU1 _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU1 _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 11502 CU1 [Cu+] SMILES CACTVS 3.341 11502 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 11502 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 11502 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11502 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 11502 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 11502 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 11502 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11502 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU CU CU CU . CU . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11502 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11502 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D1CCS '[U-99% 15N]' . . 1 $D1CCS . protein 0.5 . . mM 0.1 . . . 11502 1 2 H2O . . . . . . solvent 90 . . % . . . . 11502 1 3 D2O . . . . . . solvent 10 . . % . . . . 11502 1 4 'Na phosphate' . . . . . . buffer 0.1 . . mM . . . . 11502 1 5 NaCl . . . . . . salt 0.1 . . mM . . . . 11502 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11502 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D1CCS '[U-99% 13C; U-99% 15N]' . . 1 $D1CCS . protein 0.5 . . mM 0.1 . . . 11502 2 2 H2O . . . . . . solvent 90 . . % . . . . 11502 2 3 D2O . . . . . . solvent 10 . . % . . . . 11502 2 4 'Na phosphate' . . . . . . buffer 0.1 . . mM . . . . 11502 2 5 NaCl . . . . . . salt 0.1 . . mM . . . . 11502 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 11502 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D1CCS 'natural abundance' . . 1 $D1CCS . protein 0.5 . . mM 0.1 . . . 11502 3 2 H2O . . . . . . solvent 90 . . % . . . . 11502 3 3 D2O . . . . . . solvent 10 . . % . . . . 11502 3 4 'Na phosphate' . . . . . . buffer 0.1 . . mM . . . . 11502 3 5 NaCl . . . . . . salt 0.1 . . mM . . . . 11502 3 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 11502 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 11502 1 pH 6 . pH 11502 1 pressure 1 . atm 11502 1 temperature 298 1 K 11502 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 11502 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 11502 2 pH 6.0 . pH 11502 2 temperature 298 . K 11502 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 11502 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 11502 3 pH 6 . pH 11502 3 pressure 1 . atm 11502 3 temperature 298 1 K 11502 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11502 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11502 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11502 1 processing 11502 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 11502 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 11502 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11502 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 11502 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller, R. and W thrich, K.' . . 11502 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11502 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 11502 _Software.ID 4 _Software.Name AMBER _Software.Version 10 _Software.Details 'We have used the web interface AMPS-NMR (AMBER-based Portal Server for NMR structures)within the WeNMR project available at http://py-enmr.cerm.unifi.it/access/index/amps-nmr' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 11502 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11502 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11502 _Software.ID 5 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11502 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11502 5 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 11502 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11502 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 11502 _NMR_spectrometer.ID 3 _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 11502 _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 . 900 . . . 11502 1 2 spectrometer_2 Bruker Avance . 800 . . . 11502 1 3 spectrometer_3 Bruker Avance . 600 . . . 11502 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 11502 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11502 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11502 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11502 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11502 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 11502 _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 dioxane 'methylene carbons' . . . . ppm 69.3 external direct 1.0 . . . . . . . . . 11502 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11502 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11502 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 11502 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 10 '3D 1H-13C NOESY aliphatic' . . . 11502 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 5 5 MET H H 1 8.268 0.020 . . . . . . 1 MET H . 11502 1 2 . 1 1 5 5 MET HA H 1 4.376 0.020 . . . . . . 1 MET HA . 11502 1 3 . 1 1 5 5 MET C C 13 175.815 0.300 . . . . . . 1 MET C . 11502 1 4 . 1 1 5 5 MET CA C 13 55.283 0.300 . . . . . . 1 MET CA . 11502 1 5 . 1 1 5 5 MET CB C 13 32.917 0.300 . . . . . . 1 MET CB . 11502 1 6 . 1 1 5 5 MET N N 15 123.044 0.20 . . . . . . 1 MET N . 11502 1 7 . 1 1 6 6 ALA H H 1 8.301 0.020 . . . . . . 2 ALA H . 11502 1 8 . 1 1 6 6 ALA HA H 1 4.213 0.020 . . . . . . 2 ALA HA . 11502 1 9 . 1 1 6 6 ALA HB1 H 1 1.285 0.020 . . . . . . 2 ALA QB . 11502 1 10 . 1 1 6 6 ALA HB2 H 1 1.285 0.020 . . . . . . 2 ALA QB . 11502 1 11 . 1 1 6 6 ALA HB3 H 1 1.285 0.020 . . . . . . 2 ALA QB . 11502 1 12 . 1 1 6 6 ALA C C 13 177.827 0.300 . . . . . . 2 ALA C . 11502 1 13 . 1 1 6 6 ALA CA C 13 52.530 0.300 . . . . . . 2 ALA CA . 11502 1 14 . 1 1 6 6 ALA CB C 13 18.911 0.300 . . . . . . 2 ALA CB . 11502 1 15 . 1 1 6 6 ALA N N 15 125.557 0.20 . . . . . . 2 ALA N . 11502 1 16 . 1 1 7 7 SER H H 1 8.220 0.020 . . . . . . 3 SER H . 11502 1 17 . 1 1 7 7 SER HA H 1 4.304 0.020 . . . . . . 3 SER HA . 11502 1 18 . 1 1 7 7 SER HB2 H 1 3.735 0.020 . . . . . . 3 SER HB2 . 11502 1 19 . 1 1 7 7 SER HB3 H 1 3.785 0.020 . . . . . . 3 SER HB3 . 11502 1 20 . 1 1 7 7 SER C C 13 174.420 0.300 . . . . . . 3 SER C . 11502 1 21 . 1 1 7 7 SER CA C 13 58.250 0.300 . . . . . . 3 SER CA . 11502 1 22 . 1 1 7 7 SER CB C 13 63.648 0.300 . . . . . . 3 SER CB . 11502 1 23 . 1 1 7 7 SER N N 15 114.784 0.20 . . . . . . 3 SER N . 11502 1 24 . 1 1 8 8 ASP H H 1 8.263 0.020 . . . . . . 4 ASP H . 11502 1 25 . 1 1 8 8 ASP HA H 1 4.561 0.020 . . . . . . 4 ASP HA . 11502 1 26 . 1 1 8 8 ASP HB2 H 1 2.598 0.020 . . . . . . 4 ASP HB2 . 11502 1 27 . 1 1 8 8 ASP C C 13 176.511 0.300 . . . . . . 4 ASP C . 11502 1 28 . 1 1 8 8 ASP CA C 13 54.169 0.300 . . . . . . 4 ASP CA . 11502 1 29 . 1 1 8 8 ASP CB C 13 41.143 0.300 . . . . . . 4 ASP CB . 11502 1 30 . 1 1 8 8 ASP N N 15 122.181 0.20 . . . . . . 4 ASP N . 11502 1 31 . 1 1 9 9 SER H H 1 8.187 0.020 . . . . . . 5 SER H . 11502 1 32 . 1 1 9 9 SER HA H 1 4.295 0.020 . . . . . . 5 SER HA . 11502 1 33 . 1 1 9 9 SER HB2 H 1 3.813 0.020 . . . . . . 5 SER HB2 . 11502 1 34 . 1 1 9 9 SER HB3 H 1 3.763 0.020 . . . . . . 5 SER HB3 . 11502 1 35 . 1 1 9 9 SER C C 13 175.298 0.300 . . . . . . 5 SER C . 11502 1 36 . 1 1 9 9 SER CA C 13 58.686 0.300 . . . . . . 5 SER CA . 11502 1 37 . 1 1 9 9 SER CB C 13 63.718 0.300 . . . . . . 5 SER CB . 11502 1 38 . 1 1 9 9 SER N N 15 116.001 0.20 . . . . . . 5 SER N . 11502 1 39 . 1 1 10 10 GLY H H 1 8.379 0.020 . . . . . . 6 GLY H . 11502 1 40 . 1 1 10 10 GLY HA2 H 1 3.888 0.020 . . . . . . 6 GLY QA . 11502 1 41 . 1 1 10 10 GLY HA3 H 1 3.888 0.020 . . . . . . 6 GLY QA . 11502 1 42 . 1 1 10 10 GLY C C 13 174.069 0.300 . . . . . . 6 GLY C . 11502 1 43 . 1 1 10 10 GLY CA C 13 45.093 0.300 . . . . . . 6 GLY CA . 11502 1 44 . 1 1 10 10 GLY N N 15 110.345 0.20 . . . . . . 6 GLY N . 11502 1 45 . 1 1 11 11 ASN H H 1 8.171 0.020 . . . . . . 7 ASN H . 11502 1 46 . 1 1 11 11 ASN HA H 1 4.619 0.020 . . . . . . 7 ASN HA . 11502 1 47 . 1 1 11 11 ASN HB2 H 1 2.726 0.020 . . . . . . 7 ASN HB2 . 11502 1 48 . 1 1 11 11 ASN HB3 H 1 2.646 0.020 . . . . . . 7 ASN HB3 . 11502 1 49 . 1 1 11 11 ASN HD21 H 1 7.550 0.020 . . . . . . 7 ASN HD21 . 11502 1 50 . 1 1 11 11 ASN HD22 H 1 6.780 0.020 . . . . . . 7 ASN HD22 . 11502 1 51 . 1 1 11 11 ASN C C 13 175.354 0.300 . . . . . . 7 ASN C . 11502 1 52 . 1 1 11 11 ASN CA C 13 53.171 0.300 . . . . . . 7 ASN CA . 11502 1 53 . 1 1 11 11 ASN CB C 13 38.773 0.300 . . . . . . 7 ASN CB . 11502 1 54 . 1 1 11 11 ASN N N 15 118.317 0.20 . . . . . . 7 ASN N . 11502 1 55 . 1 1 11 11 ASN ND2 N 15 112.954 0.20 . . . . . . 7 ASN ND2 . 11502 1 56 . 1 1 12 12 GLN H H 1 8.373 0.020 . . . . . . 8 GLN H . 11502 1 57 . 1 1 12 12 GLN HA H 1 4.246 0.020 . . . . . . 8 GLN HA . 11502 1 58 . 1 1 12 12 GLN HB2 H 1 2.069 0.020 . . . . . . 8 GLN HB2 . 11502 1 59 . 1 1 12 12 GLN HB3 H 1 1.896 0.020 . . . . . . 8 GLN HB3 . 11502 1 60 . 1 1 12 12 GLN HG2 H 1 2.308 0.020 . . . . . . 8 GLN HG2 . 11502 1 61 . 1 1 12 12 GLN HG3 H 1 2.244 0.020 . . . . . . 8 GLN HG3 . 11502 1 62 . 1 1 12 12 GLN HE21 H 1 7.320 0.020 . . . . . . 8 GLN HE21 . 11502 1 63 . 1 1 12 12 GLN HE22 H 1 7.622 0.020 . . . . . . 8 GLN HE22 . 11502 1 64 . 1 1 12 12 GLN C C 13 176.428 0.300 . . . . . . 8 GLN C . 11502 1 65 . 1 1 12 12 GLN CA C 13 55.746 0.300 . . . . . . 8 GLN CA . 11502 1 66 . 1 1 12 12 GLN CB C 13 28.989 0.300 . . . . . . 8 GLN CB . 11502 1 67 . 1 1 12 12 GLN CG C 13 33.843 0.300 . . . . . . 8 GLN CG . 11502 1 68 . 1 1 12 12 GLN N N 15 120.394 0.20 . . . . . . 8 GLN N . 11502 1 69 . 1 1 12 12 GLN NE2 N 15 112.913 0.20 . . . . . . 8 GLN NE2 . 11502 1 70 . 1 1 13 13 GLY H H 1 8.367 0.020 . . . . . . 9 GLY H . 11502 1 71 . 1 1 13 13 GLY HA2 H 1 3.925 0.020 . . . . . . 9 GLY QA . 11502 1 72 . 1 1 13 13 GLY HA3 H 1 3.925 0.020 . . . . . . 9 GLY QA . 11502 1 73 . 1 1 13 13 GLY C C 13 173.799 0.300 . . . . . . 9 GLY C . 11502 1 74 . 1 1 13 13 GLY CA C 13 44.998 0.300 . . . . . . 9 GLY CA . 11502 1 75 . 1 1 13 13 GLY N N 15 109.636 0.20 . . . . . . 9 GLY N . 11502 1 76 . 1 1 14 14 THR H H 1 8.001 0.020 . . . . . . 10 THR H . 11502 1 77 . 1 1 14 14 THR HA H 1 4.165 0.020 . . . . . . 10 THR HA . 11502 1 78 . 1 1 14 14 THR HB H 1 3.982 0.020 . . . . . . 10 THR HB . 11502 1 79 . 1 1 14 14 THR HG21 H 1 1.068 0.020 . . . . . . 10 THR QG2 . 11502 1 80 . 1 1 14 14 THR HG22 H 1 1.068 0.020 . . . . . . 10 THR QG2 . 11502 1 81 . 1 1 14 14 THR HG23 H 1 1.068 0.020 . . . . . . 10 THR QG2 . 11502 1 82 . 1 1 14 14 THR C C 13 173.845 0.300 . . . . . . 10 THR C . 11502 1 83 . 1 1 14 14 THR CA C 13 61.775 0.300 . . . . . . 10 THR CA . 11502 1 84 . 1 1 14 14 THR CB C 13 69.839 0.300 . . . . . . 10 THR CB . 11502 1 85 . 1 1 14 14 THR CG2 C 13 21.832 0.300 . . . . . . 10 THR CG2 . 11502 1 86 . 1 1 14 14 THR N N 15 114.841 0.20 . . . . . . 10 THR N . 11502 1 87 . 1 1 15 15 LEU H H 1 8.267 0.020 . . . . . . 11 LEU H . 11502 1 88 . 1 1 15 15 LEU HA H 1 3.987 0.020 . . . . . . 11 LEU HA . 11502 1 89 . 1 1 15 15 LEU HB2 H 1 1.321 0.020 . . . . . . 11 LEU HB2 . 11502 1 90 . 1 1 15 15 LEU HB3 H 1 1.526 0.020 . . . . . . 11 LEU HB3 . 11502 1 91 . 1 1 15 15 LEU HG H 1 1.340 0.020 . . . . . . 11 LEU HG . 11502 1 92 . 1 1 15 15 LEU HD11 H 1 0.648 0.020 . . . . . . 11 LEU QD1 . 11502 1 93 . 1 1 15 15 LEU HD12 H 1 0.648 0.020 . . . . . . 11 LEU QD1 . 11502 1 94 . 1 1 15 15 LEU HD13 H 1 0.648 0.020 . . . . . . 11 LEU QD1 . 11502 1 95 . 1 1 15 15 LEU HD21 H 1 0.607 0.020 . . . . . . 11 LEU QD2 . 11502 1 96 . 1 1 15 15 LEU HD22 H 1 0.607 0.020 . . . . . . 11 LEU QD2 . 11502 1 97 . 1 1 15 15 LEU HD23 H 1 0.607 0.020 . . . . . . 11 LEU QD2 . 11502 1 98 . 1 1 15 15 LEU C C 13 176.155 0.300 . . . . . . 11 LEU C . 11502 1 99 . 1 1 15 15 LEU CA C 13 55.195 0.300 . . . . . . 11 LEU CA . 11502 1 100 . 1 1 15 15 LEU CB C 13 41.927 0.300 . . . . . . 11 LEU CB . 11502 1 101 . 1 1 15 15 LEU CG C 13 26.807 0.300 . . . . . . 11 LEU CG . 11502 1 102 . 1 1 15 15 LEU CD1 C 13 24.902 0.300 . . . . . . 11 LEU CD1 . 11502 1 103 . 1 1 15 15 LEU CD2 C 13 23.793 0.300 . . . . . . 11 LEU CD2 . 11502 1 104 . 1 1 15 15 LEU N N 15 126.249 0.20 . . . . . . 11 LEU N . 11502 1 105 . 1 1 16 16 CYS H H 1 8.643 0.020 . . . . . . 12 CYS H . 11502 1 106 . 1 1 16 16 CYS HA H 1 4.784 0.020 . . . . . . 12 CYS HA . 11502 1 107 . 1 1 16 16 CYS HB2 H 1 2.795 0.020 . . . . . . 12 CYS QB . 11502 1 108 . 1 1 16 16 CYS HB3 H 1 2.795 0.020 . . . . . . 12 CYS QB . 11502 1 109 . 1 1 16 16 CYS C C 13 173.140 0.300 . . . . . . 12 CYS C . 11502 1 110 . 1 1 16 16 CYS CA C 13 57.310 0.300 . . . . . . 12 CYS CA . 11502 1 111 . 1 1 16 16 CYS CB C 13 30.479 0.300 . . . . . . 12 CYS CB . 11502 1 112 . 1 1 16 16 CYS N N 15 123.939 0.20 . . . . . . 12 CYS N . 11502 1 113 . 1 1 17 17 THR H H 1 8.601 0.020 . . . . . . 13 THR H . 11502 1 114 . 1 1 17 17 THR HA H 1 4.737 0.020 . . . . . . 13 THR HA . 11502 1 115 . 1 1 17 17 THR HB H 1 3.769 0.020 . . . . . . 13 THR HB . 11502 1 116 . 1 1 17 17 THR HG21 H 1 0.696 0.020 . . . . . . 13 THR QG2 . 11502 1 117 . 1 1 17 17 THR HG22 H 1 0.696 0.020 . . . . . . 13 THR QG2 . 11502 1 118 . 1 1 17 17 THR HG23 H 1 0.696 0.020 . . . . . . 13 THR QG2 . 11502 1 119 . 1 1 17 17 THR C C 13 173.672 0.300 . . . . . . 13 THR C . 11502 1 120 . 1 1 17 17 THR CA C 13 60.915 0.300 . . . . . . 13 THR CA . 11502 1 121 . 1 1 17 17 THR CB C 13 69.049 0.300 . . . . . . 13 THR CB . 11502 1 122 . 1 1 17 17 THR CG2 C 13 21.754 0.300 . . . . . . 13 THR CG2 . 11502 1 123 . 1 1 17 17 THR N N 15 118.309 0.20 . . . . . . 13 THR N . 11502 1 124 . 1 1 18 18 LEU H H 1 8.962 0.020 . . . . . . 14 LEU H . 11502 1 125 . 1 1 18 18 LEU HA H 1 4.523 0.020 . . . . . . 14 LEU HA . 11502 1 126 . 1 1 18 18 LEU HB2 H 1 1.672 0.020 . . . . . . 14 LEU HB2 . 11502 1 127 . 1 1 18 18 LEU HB3 H 1 1.018 0.020 . . . . . . 14 LEU HB3 . 11502 1 128 . 1 1 18 18 LEU HG H 1 0.805 0.020 . . . . . . 14 LEU HG . 11502 1 129 . 1 1 18 18 LEU HD11 H 1 0.780 0.020 . . . . . . 14 LEU QD1 . 11502 1 130 . 1 1 18 18 LEU HD12 H 1 0.780 0.020 . . . . . . 14 LEU QD1 . 11502 1 131 . 1 1 18 18 LEU HD13 H 1 0.780 0.020 . . . . . . 14 LEU QD1 . 11502 1 132 . 1 1 18 18 LEU C C 13 174.851 0.300 . . . . . . 14 LEU C . 11502 1 133 . 1 1 18 18 LEU CA C 13 52.998 0.300 . . . . . . 14 LEU CA . 11502 1 134 . 1 1 18 18 LEU CB C 13 44.639 0.300 . . . . . . 14 LEU CB . 11502 1 135 . 1 1 18 18 LEU CG C 13 27.156 0.300 . . . . . . 14 LEU CG . 11502 1 136 . 1 1 18 18 LEU CD1 C 13 23.307 0.300 . . . . . . 14 LEU CD1 . 11502 1 137 . 1 1 18 18 LEU N N 15 126.538 0.20 . . . . . . 14 LEU N . 11502 1 138 . 1 1 19 19 GLU H H 1 8.275 0.020 . . . . . . 15 GLU H . 11502 1 139 . 1 1 19 19 GLU HA H 1 4.873 0.020 . . . . . . 15 GLU HA . 11502 1 140 . 1 1 19 19 GLU HB2 H 1 1.626 0.020 . . . . . . 15 GLU QB . 11502 1 141 . 1 1 19 19 GLU HB3 H 1 1.626 0.020 . . . . . . 15 GLU QB . 11502 1 142 . 1 1 19 19 GLU HG2 H 1 1.946 0.020 . . . . . . 15 GLU HG2 . 11502 1 143 . 1 1 19 19 GLU HG3 H 1 1.746 0.020 . . . . . . 15 GLU HG3 . 11502 1 144 . 1 1 19 19 GLU C C 13 174.207 0.300 . . . . . . 15 GLU C . 11502 1 145 . 1 1 19 19 GLU CA C 13 54.269 0.300 . . . . . . 15 GLU CA . 11502 1 146 . 1 1 19 19 GLU CB C 13 31.208 0.300 . . . . . . 15 GLU CB . 11502 1 147 . 1 1 19 19 GLU CG C 13 35.975 0.300 . . . . . . 15 GLU CG . 11502 1 148 . 1 1 19 19 GLU N N 15 122.225 0.20 . . . . . . 15 GLU N . 11502 1 149 . 1 1 20 20 PHE H H 1 9.261 0.020 . . . . . . 16 PHE H . 11502 1 150 . 1 1 20 20 PHE HA H 1 5.093 0.020 . . . . . . 16 PHE HA . 11502 1 151 . 1 1 20 20 PHE HB2 H 1 2.504 0.020 . . . . . . 16 PHE HB2 . 11502 1 152 . 1 1 20 20 PHE HB3 H 1 2.385 0.020 . . . . . . 16 PHE HB3 . 11502 1 153 . 1 1 20 20 PHE HD1 H 1 6.640 0.020 . . . . . . 16 PHE QD . 11502 1 154 . 1 1 20 20 PHE HD2 H 1 6.640 0.020 . . . . . . 16 PHE QD . 11502 1 155 . 1 1 20 20 PHE HE1 H 1 6.952 0.020 . . . . . . 16 PHE QE . 11502 1 156 . 1 1 20 20 PHE HE2 H 1 6.952 0.020 . . . . . . 16 PHE QE . 11502 1 157 . 1 1 20 20 PHE C C 13 174.731 0.300 . . . . . . 16 PHE C . 11502 1 158 . 1 1 20 20 PHE CA C 13 56.155 0.300 . . . . . . 16 PHE CA . 11502 1 159 . 1 1 20 20 PHE CB C 13 42.772 0.300 . . . . . . 16 PHE CB . 11502 1 160 . 1 1 20 20 PHE N N 15 121.720 0.20 . . . . . . 16 PHE N . 11502 1 161 . 1 1 21 21 ALA H H 1 9.294 0.020 . . . . . . 17 ALA H . 11502 1 162 . 1 1 21 21 ALA HA H 1 5.236 0.020 . . . . . . 17 ALA HA . 11502 1 163 . 1 1 21 21 ALA HB1 H 1 1.325 0.020 . . . . . . 17 ALA QB . 11502 1 164 . 1 1 21 21 ALA HB2 H 1 1.325 0.020 . . . . . . 17 ALA QB . 11502 1 165 . 1 1 21 21 ALA HB3 H 1 1.325 0.020 . . . . . . 17 ALA QB . 11502 1 166 . 1 1 21 21 ALA C C 13 177.652 0.300 . . . . . . 17 ALA C . 11502 1 167 . 1 1 21 21 ALA CA C 13 51.132 0.300 . . . . . . 17 ALA CA . 11502 1 168 . 1 1 21 21 ALA CB C 13 19.377 0.300 . . . . . . 17 ALA CB . 11502 1 169 . 1 1 21 21 ALA N N 15 126.671 0.20 . . . . . . 17 ALA N . 11502 1 170 . 1 1 22 22 VAL H H 1 7.973 0.020 . . . . . . 18 VAL H . 11502 1 171 . 1 1 22 22 VAL HA H 1 4.592 0.020 . . . . . . 18 VAL HA . 11502 1 172 . 1 1 22 22 VAL HB H 1 1.529 0.020 . . . . . . 18 VAL HB . 11502 1 173 . 1 1 22 22 VAL HG11 H 1 0.693 0.020 . . . . . . 18 VAL QG1 . 11502 1 174 . 1 1 22 22 VAL HG12 H 1 0.693 0.020 . . . . . . 18 VAL QG1 . 11502 1 175 . 1 1 22 22 VAL HG13 H 1 0.693 0.020 . . . . . . 18 VAL QG1 . 11502 1 176 . 1 1 22 22 VAL HG21 H 1 0.630 0.020 . . . . . . 18 VAL QG2 . 11502 1 177 . 1 1 22 22 VAL HG22 H 1 0.630 0.020 . . . . . . 18 VAL QG2 . 11502 1 178 . 1 1 22 22 VAL HG23 H 1 0.630 0.020 . . . . . . 18 VAL QG2 . 11502 1 179 . 1 1 22 22 VAL C C 13 173.706 0.300 . . . . . . 18 VAL C . 11502 1 180 . 1 1 22 22 VAL CA C 13 60.114 0.300 . . . . . . 18 VAL CA . 11502 1 181 . 1 1 22 22 VAL CB C 13 36.093 0.300 . . . . . . 18 VAL CB . 11502 1 182 . 1 1 22 22 VAL CG1 C 13 22.331 0.300 . . . . . . 18 VAL CG1 . 11502 1 183 . 1 1 22 22 VAL CG2 C 13 21.059 0.300 . . . . . . 18 VAL CG2 . 11502 1 184 . 1 1 22 22 VAL N N 15 124.742 0.20 . . . . . . 18 VAL N . 11502 1 185 . 1 1 23 23 GLN H H 1 8.055 0.020 . . . . . . 19 GLN H . 11502 1 186 . 1 1 23 23 GLN HA H 1 4.247 0.020 . . . . . . 19 GLN HA . 11502 1 187 . 1 1 23 23 GLN HB2 H 1 1.943 0.020 . . . . . . 19 GLN QB . 11502 1 188 . 1 1 23 23 GLN HB3 H 1 1.943 0.020 . . . . . . 19 GLN QB . 11502 1 189 . 1 1 23 23 GLN HG2 H 1 2.176 0.020 . . . . . . 19 GLN HG2 . 11502 1 190 . 1 1 23 23 GLN HG3 H 1 2.318 0.020 . . . . . . 19 GLN HG3 . 11502 1 191 . 1 1 23 23 GLN HE21 H 1 7.407 0.020 . . . . . . 19 GLN HE21 . 11502 1 192 . 1 1 23 23 GLN C C 13 175.584 0.300 . . . . . . 19 GLN C . 11502 1 193 . 1 1 23 23 GLN CA C 13 56.506 0.300 . . . . . . 19 GLN CA . 11502 1 194 . 1 1 23 23 GLN CB C 13 28.514 0.300 . . . . . . 19 GLN CB . 11502 1 195 . 1 1 23 23 GLN CG C 13 33.431 0.300 . . . . . . 19 GLN CG . 11502 1 196 . 1 1 23 23 GLN N N 15 124.331 0.20 . . . . . . 19 GLN N . 11502 1 197 . 1 1 23 23 GLN NE2 N 15 112.473 0.20 . . . . . . 19 GLN NE2 . 11502 1 198 . 1 1 24 24 MET H H 1 8.472 0.020 . . . . . . 20 MET H . 11502 1 199 . 1 1 24 24 MET HA H 1 4.209 0.020 . . . . . . 20 MET HA . 11502 1 200 . 1 1 24 24 MET HB2 H 1 1.859 0.020 . . . . . . 20 MET HB2 . 11502 1 201 . 1 1 24 24 MET HB3 H 1 1.532 0.020 . . . . . . 20 MET HB3 . 11502 1 202 . 1 1 24 24 MET HG2 H 1 2.268 0.020 . . . . . . 20 MET QG . 11502 1 203 . 1 1 24 24 MET HG3 H 1 2.268 0.020 . . . . . . 20 MET QG . 11502 1 204 . 1 1 24 24 MET HE1 H 1 1.793 0.020 . . . . . . 20 MET QE . 11502 1 205 . 1 1 24 24 MET HE2 H 1 1.793 0.020 . . . . . . 20 MET QE . 11502 1 206 . 1 1 24 24 MET HE3 H 1 1.793 0.020 . . . . . . 20 MET QE . 11502 1 207 . 1 1 24 24 MET C C 13 175.488 0.300 . . . . . . 20 MET C . 11502 1 208 . 1 1 24 24 MET CA C 13 54.899 0.300 . . . . . . 20 MET CA . 11502 1 209 . 1 1 24 24 MET CB C 13 38.149 0.300 . . . . . . 20 MET CB . 11502 1 210 . 1 1 24 24 MET CG C 13 31.563 0.300 . . . . . . 20 MET CG . 11502 1 211 . 1 1 24 24 MET CE C 13 16.583 0.300 . . . . . . 20 MET CE . 11502 1 212 . 1 1 24 24 MET N N 15 125.652 0.20 . . . . . . 20 MET N . 11502 1 213 . 1 1 25 25 THR H H 1 9.156 0.020 . . . . . . 21 THR H . 11502 1 214 . 1 1 25 25 THR HA H 1 4.347 0.020 . . . . . . 21 THR HA . 11502 1 215 . 1 1 25 25 THR HB H 1 4.359 0.020 . . . . . . 21 THR HB . 11502 1 216 . 1 1 25 25 THR HG21 H 1 1.050 0.020 . . . . . . 21 THR QG2 . 11502 1 217 . 1 1 25 25 THR HG22 H 1 1.050 0.020 . . . . . . 21 THR QG2 . 11502 1 218 . 1 1 25 25 THR HG23 H 1 1.050 0.020 . . . . . . 21 THR QG2 . 11502 1 219 . 1 1 25 25 THR C C 13 174.262 0.300 . . . . . . 21 THR C . 11502 1 220 . 1 1 25 25 THR CA C 13 62.665 0.300 . . . . . . 21 THR CA . 11502 1 221 . 1 1 25 25 THR CB C 13 70.468 0.300 . . . . . . 21 THR CB . 11502 1 222 . 1 1 25 25 THR CG2 C 13 21.934 0.300 . . . . . . 21 THR CG2 . 11502 1 223 . 1 1 25 25 THR N N 15 116.341 0.20 . . . . . . 21 THR N . 11502 1 224 . 1 1 26 26 CYS H H 1 7.929 0.020 . . . . . . 22 CYS H . 11502 1 225 . 1 1 26 26 CYS HA H 1 5.004 0.020 . . . . . . 22 CYS HA . 11502 1 226 . 1 1 26 26 CYS HB2 H 1 3.233 0.020 . . . . . . 22 CYS HB2 . 11502 1 227 . 1 1 26 26 CYS HB3 H 1 3.094 0.020 . . . . . . 22 CYS HB3 . 11502 1 228 . 1 1 26 26 CYS C C 13 174.467 0.300 . . . . . . 22 CYS C . 11502 1 229 . 1 1 26 26 CYS CA C 13 56.510 0.300 . . . . . . 22 CYS CA . 11502 1 230 . 1 1 26 26 CYS CB C 13 32.901 0.300 . . . . . . 22 CYS CB . 11502 1 231 . 1 1 26 26 CYS N N 15 116.955 0.20 . . . . . . 22 CYS N . 11502 1 232 . 1 1 27 27 GLN H H 1 9.000 0.020 . . . . . . 23 GLN H . 11502 1 233 . 1 1 27 27 GLN HA H 1 3.824 0.020 . . . . . . 23 GLN HA . 11502 1 234 . 1 1 27 27 GLN HB2 H 1 2.011 0.020 . . . . . . 23 GLN HB2 . 11502 1 235 . 1 1 27 27 GLN HB3 H 1 2.107 0.020 . . . . . . 23 GLN HB3 . 11502 1 236 . 1 1 27 27 GLN HG2 H 1 2.391 0.020 . . . . . . 23 GLN QG . 11502 1 237 . 1 1 27 27 GLN HG3 H 1 2.391 0.020 . . . . . . 23 GLN QG . 11502 1 238 . 1 1 27 27 GLN HE21 H 1 7.682 0.020 . . . . . . 23 GLN HE21 . 11502 1 239 . 1 1 27 27 GLN HE22 H 1 6.627 0.020 . . . . . . 23 GLN HE22 . 11502 1 240 . 1 1 27 27 GLN C C 13 177.276 0.300 . . . . . . 23 GLN C . 11502 1 241 . 1 1 27 27 GLN CA C 13 57.888 0.300 . . . . . . 23 GLN CA . 11502 1 242 . 1 1 27 27 GLN CB C 13 28.005 0.300 . . . . . . 23 GLN CB . 11502 1 243 . 1 1 27 27 GLN CG C 13 32.906 0.300 . . . . . . 23 GLN CG . 11502 1 244 . 1 1 27 27 GLN N N 15 119.321 0.20 . . . . . . 23 GLN N . 11502 1 245 . 1 1 27 27 GLN NE2 N 15 113.300 0.20 . . . . . . 23 GLN NE2 . 11502 1 246 . 1 1 28 28 SER H H 1 9.171 0.020 . . . . . . 24 SER H . 11502 1 247 . 1 1 28 28 SER HA H 1 4.329 0.020 . . . . . . 24 SER HA . 11502 1 248 . 1 1 28 28 SER HB2 H 1 3.887 0.020 . . . . . . 24 SER QB . 11502 1 249 . 1 1 28 28 SER HB3 H 1 3.887 0.020 . . . . . . 24 SER QB . 11502 1 250 . 1 1 28 28 SER C C 13 177.448 0.300 . . . . . . 24 SER C . 11502 1 251 . 1 1 28 28 SER CA C 13 62.624 0.300 . . . . . . 24 SER CA . 11502 1 252 . 1 1 28 28 SER CB C 13 62.477 0.300 . . . . . . 24 SER CB . 11502 1 253 . 1 1 28 28 SER N N 15 118.324 0.20 . . . . . . 24 SER N . 11502 1 254 . 1 1 29 29 CYS H H 1 8.015 0.020 . . . . . . 25 CYS H . 11502 1 255 . 1 1 29 29 CYS HA H 1 3.894 0.020 . . . . . . 25 CYS HA . 11502 1 256 . 1 1 29 29 CYS HB2 H 1 3.360 0.020 . . . . . . 25 CYS HB2 . 11502 1 257 . 1 1 29 29 CYS HB3 H 1 2.763 0.020 . . . . . . 25 CYS HB3 . 11502 1 258 . 1 1 29 29 CYS C C 13 177.101 0.300 . . . . . . 25 CYS C . 11502 1 259 . 1 1 29 29 CYS CA C 13 63.178 0.300 . . . . . . 25 CYS CA . 11502 1 260 . 1 1 29 29 CYS CB C 13 30.514 0.300 . . . . . . 25 CYS CB . 11502 1 261 . 1 1 29 29 CYS N N 15 124.272 0.20 . . . . . . 25 CYS N . 11502 1 262 . 1 1 30 30 VAL H H 1 6.890 0.020 . . . . . . 26 VAL H . 11502 1 263 . 1 1 30 30 VAL HA H 1 3.264 0.020 . . . . . . 26 VAL HA . 11502 1 264 . 1 1 30 30 VAL HB H 1 2.259 0.020 . . . . . . 26 VAL HB . 11502 1 265 . 1 1 30 30 VAL HG11 H 1 0.944 0.020 . . . . . . 26 VAL QG1 . 11502 1 266 . 1 1 30 30 VAL HG12 H 1 0.944 0.020 . . . . . . 26 VAL QG1 . 11502 1 267 . 1 1 30 30 VAL HG13 H 1 0.944 0.020 . . . . . . 26 VAL QG1 . 11502 1 268 . 1 1 30 30 VAL HG21 H 1 0.820 0.020 . . . . . . 26 VAL QG2 . 11502 1 269 . 1 1 30 30 VAL HG22 H 1 0.820 0.020 . . . . . . 26 VAL QG2 . 11502 1 270 . 1 1 30 30 VAL HG23 H 1 0.820 0.020 . . . . . . 26 VAL QG2 . 11502 1 271 . 1 1 30 30 VAL C C 13 177.947 0.300 . . . . . . 26 VAL C . 11502 1 272 . 1 1 30 30 VAL CA C 13 66.293 0.300 . . . . . . 26 VAL CA . 11502 1 273 . 1 1 30 30 VAL CB C 13 31.171 0.300 . . . . . . 26 VAL CB . 11502 1 274 . 1 1 30 30 VAL CG1 C 13 23.140 0.300 . . . . . . 26 VAL CG1 . 11502 1 275 . 1 1 30 30 VAL CG2 C 13 20.823 0.300 . . . . . . 26 VAL CG2 . 11502 1 276 . 1 1 30 30 VAL N N 15 118.979 0.20 . . . . . . 26 VAL N . 11502 1 277 . 1 1 31 31 ASP H H 1 8.195 0.020 . . . . . . 27 ASP H . 11502 1 278 . 1 1 31 31 ASP HA H 1 4.200 0.020 . . . . . . 27 ASP HA . 11502 1 279 . 1 1 31 31 ASP HB2 H 1 2.640 0.020 . . . . . . 27 ASP HB2 . 11502 1 280 . 1 1 31 31 ASP HB3 H 1 2.557 0.020 . . . . . . 27 ASP HB3 . 11502 1 281 . 1 1 31 31 ASP C C 13 178.452 0.300 . . . . . . 27 ASP C . 11502 1 282 . 1 1 31 31 ASP CA C 13 57.195 0.300 . . . . . . 27 ASP CA . 11502 1 283 . 1 1 31 31 ASP CB C 13 40.041 0.300 . . . . . . 27 ASP CB . 11502 1 284 . 1 1 31 31 ASP N N 15 118.146 0.20 . . . . . . 27 ASP N . 11502 1 285 . 1 1 32 32 ALA H H 1 7.634 0.020 . . . . . . 28 ALA H . 11502 1 286 . 1 1 32 32 ALA HA H 1 3.980 0.020 . . . . . . 28 ALA HA . 11502 1 287 . 1 1 32 32 ALA HB1 H 1 1.431 0.020 . . . . . . 28 ALA QB . 11502 1 288 . 1 1 32 32 ALA HB2 H 1 1.431 0.020 . . . . . . 28 ALA QB . 11502 1 289 . 1 1 32 32 ALA HB3 H 1 1.431 0.020 . . . . . . 28 ALA QB . 11502 1 290 . 1 1 32 32 ALA C C 13 180.987 0.300 . . . . . . 28 ALA C . 11502 1 291 . 1 1 32 32 ALA CA C 13 55.094 0.300 . . . . . . 28 ALA CA . 11502 1 292 . 1 1 32 32 ALA CB C 13 17.940 0.300 . . . . . . 28 ALA CB . 11502 1 293 . 1 1 32 32 ALA N N 15 121.508 0.20 . . . . . . 28 ALA N . 11502 1 294 . 1 1 33 33 VAL H H 1 8.033 0.020 . . . . . . 29 VAL H . 11502 1 295 . 1 1 33 33 VAL HA H 1 3.366 0.020 . . . . . . 29 VAL HA . 11502 1 296 . 1 1 33 33 VAL HB H 1 2.076 0.020 . . . . . . 29 VAL HB . 11502 1 297 . 1 1 33 33 VAL HG11 H 1 0.830 0.020 . . . . . . 29 VAL QG1 . 11502 1 298 . 1 1 33 33 VAL HG12 H 1 0.830 0.020 . . . . . . 29 VAL QG1 . 11502 1 299 . 1 1 33 33 VAL HG13 H 1 0.830 0.020 . . . . . . 29 VAL QG1 . 11502 1 300 . 1 1 33 33 VAL HG21 H 1 0.606 0.020 . . . . . . 29 VAL QG2 . 11502 1 301 . 1 1 33 33 VAL HG22 H 1 0.606 0.020 . . . . . . 29 VAL QG2 . 11502 1 302 . 1 1 33 33 VAL HG23 H 1 0.606 0.020 . . . . . . 29 VAL QG2 . 11502 1 303 . 1 1 33 33 VAL C C 13 178.741 0.300 . . . . . . 29 VAL C . 11502 1 304 . 1 1 33 33 VAL CA C 13 66.650 0.300 . . . . . . 29 VAL CA . 11502 1 305 . 1 1 33 33 VAL CB C 13 31.172 0.300 . . . . . . 29 VAL CB . 11502 1 306 . 1 1 33 33 VAL CG1 C 13 22.738 0.300 . . . . . . 29 VAL CG1 . 11502 1 307 . 1 1 33 33 VAL CG2 C 13 20.974 0.300 . . . . . . 29 VAL CG2 . 11502 1 308 . 1 1 33 33 VAL N N 15 119.261 0.20 . . . . . . 29 VAL N . 11502 1 309 . 1 1 34 34 ARG H H 1 8.517 0.020 . . . . . . 30 ARG H . 11502 1 310 . 1 1 34 34 ARG HA H 1 3.544 0.020 . . . . . . 30 ARG HA . 11502 1 311 . 1 1 34 34 ARG HB2 H 1 1.739 0.020 . . . . . . 30 ARG QB . 11502 1 312 . 1 1 34 34 ARG HB3 H 1 1.739 0.020 . . . . . . 30 ARG QB . 11502 1 313 . 1 1 34 34 ARG HG2 H 1 1.734 0.020 . . . . . . 30 ARG HG2 . 11502 1 314 . 1 1 34 34 ARG HG3 H 1 1.651 0.020 . . . . . . 30 ARG HG3 . 11502 1 315 . 1 1 34 34 ARG HD2 H 1 3.104 0.020 . . . . . . 30 ARG QD . 11502 1 316 . 1 1 34 34 ARG HD3 H 1 3.104 0.020 . . . . . . 30 ARG QD . 11502 1 317 . 1 1 34 34 ARG C C 13 179.160 0.300 . . . . . . 30 ARG C . 11502 1 318 . 1 1 34 34 ARG CA C 13 60.818 0.300 . . . . . . 30 ARG CA . 11502 1 319 . 1 1 34 34 ARG CB C 13 29.747 0.300 . . . . . . 30 ARG CB . 11502 1 320 . 1 1 34 34 ARG CG C 13 28.689 0.300 . . . . . . 30 ARG CG . 11502 1 321 . 1 1 34 34 ARG CD C 13 43.104 0.300 . . . . . . 30 ARG CD . 11502 1 322 . 1 1 34 34 ARG N N 15 118.889 0.20 . . . . . . 30 ARG N . 11502 1 323 . 1 1 35 35 LYS H H 1 8.252 0.020 . . . . . . 31 LYS H . 11502 1 324 . 1 1 35 35 LYS HA H 1 3.891 0.020 . . . . . . 31 LYS HA . 11502 1 325 . 1 1 35 35 LYS HB2 H 1 1.775 0.020 . . . . . . 31 LYS QB . 11502 1 326 . 1 1 35 35 LYS HB3 H 1 1.775 0.020 . . . . . . 31 LYS QB . 11502 1 327 . 1 1 35 35 LYS HG2 H 1 1.425 0.020 . . . . . . 31 LYS HG2 . 11502 1 328 . 1 1 35 35 LYS HG3 H 1 1.320 0.020 . . . . . . 31 LYS HG3 . 11502 1 329 . 1 1 35 35 LYS HD2 H 1 1.526 0.020 . . . . . . 31 LYS QD . 11502 1 330 . 1 1 35 35 LYS HD3 H 1 1.526 0.020 . . . . . . 31 LYS QD . 11502 1 331 . 1 1 35 35 LYS HE2 H 1 2.828 0.020 . . . . . . 31 LYS QE . 11502 1 332 . 1 1 35 35 LYS HE3 H 1 2.828 0.020 . . . . . . 31 LYS QE . 11502 1 333 . 1 1 35 35 LYS C C 13 178.757 0.300 . . . . . . 31 LYS C . 11502 1 334 . 1 1 35 35 LYS CA C 13 58.983 0.300 . . . . . . 31 LYS CA . 11502 1 335 . 1 1 35 35 LYS CB C 13 32.019 0.300 . . . . . . 31 LYS CB . 11502 1 336 . 1 1 35 35 LYS CG C 13 25.582 0.300 . . . . . . 31 LYS CG . 11502 1 337 . 1 1 35 35 LYS CD C 13 28.666 0.300 . . . . . . 31 LYS CD . 11502 1 338 . 1 1 35 35 LYS CE C 13 42.281 0.300 . . . . . . 31 LYS CE . 11502 1 339 . 1 1 35 35 LYS N N 15 117.623 0.20 . . . . . . 31 LYS N . 11502 1 340 . 1 1 36 36 SER H H 1 7.534 0.020 . . . . . . 32 SER H . 11502 1 341 . 1 1 36 36 SER HA H 1 4.010 0.020 . . . . . . 32 SER HA . 11502 1 342 . 1 1 36 36 SER HB2 H 1 3.658 0.020 . . . . . . 32 SER HB2 . 11502 1 343 . 1 1 36 36 SER HB3 H 1 3.641 0.020 . . . . . . 32 SER HB3 . 11502 1 344 . 1 1 36 36 SER C C 13 174.121 0.300 . . . . . . 32 SER C . 11502 1 345 . 1 1 36 36 SER CA C 13 61.212 0.300 . . . . . . 32 SER CA . 11502 1 346 . 1 1 36 36 SER CB C 13 63.448 0.300 . . . . . . 32 SER CB . 11502 1 347 . 1 1 36 36 SER N N 15 114.228 0.20 . . . . . . 32 SER N . 11502 1 348 . 1 1 37 37 LEU H H 1 6.612 0.020 . . . . . . 33 LEU H . 11502 1 349 . 1 1 37 37 LEU HA H 1 4.436 0.020 . . . . . . 33 LEU HA . 11502 1 350 . 1 1 37 37 LEU HB2 H 1 1.420 0.020 . . . . . . 33 LEU QB . 11502 1 351 . 1 1 37 37 LEU HB3 H 1 1.420 0.020 . . . . . . 33 LEU QB . 11502 1 352 . 1 1 37 37 LEU HG H 1 0.558 0.020 . . . . . . 33 LEU HG . 11502 1 353 . 1 1 37 37 LEU HD11 H 1 0.767 0.020 . . . . . . 33 LEU QD1 . 11502 1 354 . 1 1 37 37 LEU HD12 H 1 0.767 0.020 . . . . . . 33 LEU QD1 . 11502 1 355 . 1 1 37 37 LEU HD13 H 1 0.767 0.020 . . . . . . 33 LEU QD1 . 11502 1 356 . 1 1 37 37 LEU HD21 H 1 0.637 0.020 . . . . . . 33 LEU QD2 . 11502 1 357 . 1 1 37 37 LEU HD22 H 1 0.637 0.020 . . . . . . 33 LEU QD2 . 11502 1 358 . 1 1 37 37 LEU HD23 H 1 0.637 0.020 . . . . . . 33 LEU QD2 . 11502 1 359 . 1 1 37 37 LEU C C 13 176.688 0.300 . . . . . . 33 LEU C . 11502 1 360 . 1 1 37 37 LEU CA C 13 54.252 0.300 . . . . . . 33 LEU CA . 11502 1 361 . 1 1 37 37 LEU CB C 13 44.607 0.300 . . . . . . 33 LEU CB . 11502 1 362 . 1 1 37 37 LEU CG C 13 27.175 0.300 . . . . . . 33 LEU CG . 11502 1 363 . 1 1 37 37 LEU CD1 C 13 26.343 0.300 . . . . . . 33 LEU CD1 . 11502 1 364 . 1 1 37 37 LEU CD2 C 13 24.225 0.300 . . . . . . 33 LEU CD2 . 11502 1 365 . 1 1 37 37 LEU N N 15 117.479 0.20 . . . . . . 33 LEU N . 11502 1 366 . 1 1 38 38 GLN H H 1 7.617 0.020 . . . . . . 34 GLN H . 11502 1 367 . 1 1 38 38 GLN HA H 1 3.946 0.020 . . . . . . 34 GLN HA . 11502 1 368 . 1 1 38 38 GLN HB2 H 1 1.929 0.020 . . . . . . 34 GLN HB2 . 11502 1 369 . 1 1 38 38 GLN HB3 H 1 2.014 0.020 . . . . . . 34 GLN HB3 . 11502 1 370 . 1 1 38 38 GLN HG2 H 1 2.324 0.020 . . . . . . 34 GLN HG2 . 11502 1 371 . 1 1 38 38 GLN HG3 H 1 2.252 0.020 . . . . . . 34 GLN HG3 . 11502 1 372 . 1 1 38 38 GLN HE21 H 1 7.405 0.020 . . . . . . 34 GLN HE21 . 11502 1 373 . 1 1 38 38 GLN HE22 H 1 6.768 0.020 . . . . . . 34 GLN HE22 . 11502 1 374 . 1 1 38 38 GLN C C 13 177.074 0.300 . . . . . . 34 GLN C . 11502 1 375 . 1 1 38 38 GLN CA C 13 57.263 0.300 . . . . . . 34 GLN CA . 11502 1 376 . 1 1 38 38 GLN CB C 13 28.709 0.300 . . . . . . 34 GLN CB . 11502 1 377 . 1 1 38 38 GLN CG C 13 33.914 0.300 . . . . . . 34 GLN CG . 11502 1 378 . 1 1 38 38 GLN N N 15 119.721 0.20 . . . . . . 34 GLN N . 11502 1 379 . 1 1 38 38 GLN NE2 N 15 111.620 0.20 . . . . . . 34 GLN NE2 . 11502 1 380 . 1 1 39 39 GLY H H 1 8.820 0.020 . . . . . . 35 GLY H . 11502 1 381 . 1 1 39 39 GLY HA2 H 1 3.886 0.020 . . . . . . 35 GLY QA . 11502 1 382 . 1 1 39 39 GLY HA3 H 1 3.886 0.020 . . . . . . 35 GLY QA . 11502 1 383 . 1 1 39 39 GLY C C 13 174.119 0.300 . . . . . . 35 GLY C . 11502 1 384 . 1 1 39 39 GLY CA C 13 45.707 0.300 . . . . . . 35 GLY CA . 11502 1 385 . 1 1 39 39 GLY N N 15 113.285 0.20 . . . . . . 35 GLY N . 11502 1 386 . 1 1 40 40 VAL H H 1 7.269 0.020 . . . . . . 36 VAL H . 11502 1 387 . 1 1 40 40 VAL HA H 1 3.751 0.020 . . . . . . 36 VAL HA . 11502 1 388 . 1 1 40 40 VAL HB H 1 1.794 0.020 . . . . . . 36 VAL HB . 11502 1 389 . 1 1 40 40 VAL HG11 H 1 0.747 0.020 . . . . . . 36 VAL QG1 . 11502 1 390 . 1 1 40 40 VAL HG12 H 1 0.747 0.020 . . . . . . 36 VAL QG1 . 11502 1 391 . 1 1 40 40 VAL HG13 H 1 0.747 0.020 . . . . . . 36 VAL QG1 . 11502 1 392 . 1 1 40 40 VAL C C 13 176.291 0.300 . . . . . . 36 VAL C . 11502 1 393 . 1 1 40 40 VAL CA C 13 62.265 0.300 . . . . . . 36 VAL CA . 11502 1 394 . 1 1 40 40 VAL CB C 13 32.102 0.300 . . . . . . 36 VAL CB . 11502 1 395 . 1 1 40 40 VAL CG1 C 13 22.047 0.300 . . . . . . 36 VAL CG1 . 11502 1 396 . 1 1 40 40 VAL CG2 C 13 21.309 0.300 . . . . . . 36 VAL CG2 . 11502 1 397 . 1 1 40 40 VAL N N 15 121.941 0.20 . . . . . . 36 VAL N . 11502 1 398 . 1 1 41 41 ALA H H 1 8.618 0.020 . . . . . . 37 ALA H . 11502 1 399 . 1 1 41 41 ALA HA H 1 3.998 0.020 . . . . . . 37 ALA HA . 11502 1 400 . 1 1 41 41 ALA HB1 H 1 1.247 0.020 . . . . . . 37 ALA QB . 11502 1 401 . 1 1 41 41 ALA HB2 H 1 1.247 0.020 . . . . . . 37 ALA QB . 11502 1 402 . 1 1 41 41 ALA HB3 H 1 1.247 0.020 . . . . . . 37 ALA QB . 11502 1 403 . 1 1 41 41 ALA C C 13 177.857 0.300 . . . . . . 37 ALA C . 11502 1 404 . 1 1 41 41 ALA CA C 13 53.580 0.300 . . . . . . 37 ALA CA . 11502 1 405 . 1 1 41 41 ALA CB C 13 17.494 0.300 . . . . . . 37 ALA CB . 11502 1 406 . 1 1 41 41 ALA N N 15 132.817 0.20 . . . . . . 37 ALA N . 11502 1 407 . 1 1 42 42 GLY H H 1 8.514 0.020 . . . . . . 38 GLY H . 11502 1 408 . 1 1 42 42 GLY HA2 H 1 4.110 0.020 . . . . . . 38 GLY HA2 . 11502 1 409 . 1 1 42 42 GLY HA3 H 1 3.581 0.020 . . . . . . 38 GLY HA3 . 11502 1 410 . 1 1 42 42 GLY C C 13 175.854 0.300 . . . . . . 38 GLY C . 11502 1 411 . 1 1 42 42 GLY CA C 13 44.522 0.300 . . . . . . 38 GLY CA . 11502 1 412 . 1 1 42 42 GLY N N 15 108.345 0.20 . . . . . . 38 GLY N . 11502 1 413 . 1 1 43 43 VAL H H 1 8.189 0.020 . . . . . . 39 VAL H . 11502 1 414 . 1 1 43 43 VAL HA H 1 3.989 0.020 . . . . . . 39 VAL HA . 11502 1 415 . 1 1 43 43 VAL HB H 1 2.260 0.020 . . . . . . 39 VAL HB . 11502 1 416 . 1 1 43 43 VAL HG11 H 1 0.706 0.020 . . . . . . 39 VAL QQG . 11502 1 417 . 1 1 43 43 VAL HG12 H 1 0.706 0.020 . . . . . . 39 VAL QQG . 11502 1 418 . 1 1 43 43 VAL HG13 H 1 0.706 0.020 . . . . . . 39 VAL QQG . 11502 1 419 . 1 1 43 43 VAL HG21 H 1 0.706 0.020 . . . . . . 39 VAL QQG . 11502 1 420 . 1 1 43 43 VAL HG22 H 1 0.706 0.020 . . . . . . 39 VAL QQG . 11502 1 421 . 1 1 43 43 VAL HG23 H 1 0.706 0.020 . . . . . . 39 VAL QQG . 11502 1 422 . 1 1 43 43 VAL C C 13 174.588 0.300 . . . . . . 39 VAL C . 11502 1 423 . 1 1 43 43 VAL CA C 13 63.256 0.300 . . . . . . 39 VAL CA . 11502 1 424 . 1 1 43 43 VAL CB C 13 31.360 0.300 . . . . . . 39 VAL CB . 11502 1 425 . 1 1 43 43 VAL CG1 C 13 21.821 0.300 . . . . . . 39 VAL CG1 . 11502 1 426 . 1 1 43 43 VAL N N 15 124.605 0.20 . . . . . . 39 VAL N . 11502 1 427 . 1 1 44 44 GLN H H 1 8.698 0.020 . . . . . . 40 GLN H . 11502 1 428 . 1 1 44 44 GLN HA H 1 4.273 0.020 . . . . . . 40 GLN HA . 11502 1 429 . 1 1 44 44 GLN HB2 H 1 1.936 0.020 . . . . . . 40 GLN HB2 . 11502 1 430 . 1 1 44 44 GLN HB3 H 1 1.773 0.020 . . . . . . 40 GLN HB3 . 11502 1 431 . 1 1 44 44 GLN HG2 H 1 2.172 0.020 . . . . . . 40 GLN QG . 11502 1 432 . 1 1 44 44 GLN HG3 H 1 2.172 0.020 . . . . . . 40 GLN QG . 11502 1 433 . 1 1 44 44 GLN HE21 H 1 6.570 0.020 . . . . . . 40 GLN HE21 . 11502 1 434 . 1 1 44 44 GLN HE22 H 1 7.396 0.020 . . . . . . 40 GLN HE22 . 11502 1 435 . 1 1 44 44 GLN C C 13 175.577 0.300 . . . . . . 40 GLN C . 11502 1 436 . 1 1 44 44 GLN CA C 13 57.128 0.300 . . . . . . 40 GLN CA . 11502 1 437 . 1 1 44 44 GLN CB C 13 29.589 0.300 . . . . . . 40 GLN CB . 11502 1 438 . 1 1 44 44 GLN CG C 13 33.796 0.300 . . . . . . 40 GLN CG . 11502 1 439 . 1 1 44 44 GLN N N 15 127.501 0.20 . . . . . . 40 GLN N . 11502 1 440 . 1 1 44 44 GLN NE2 N 15 110.967 0.20 . . . . . . 40 GLN NE2 . 11502 1 441 . 1 1 45 45 ASP H H 1 7.774 0.020 . . . . . . 41 ASP H . 11502 1 442 . 1 1 45 45 ASP HA H 1 4.691 0.020 . . . . . . 41 ASP HA . 11502 1 443 . 1 1 45 45 ASP HB2 H 1 2.559 0.020 . . . . . . 41 ASP HB2 . 11502 1 444 . 1 1 45 45 ASP HB3 H 1 2.487 0.020 . . . . . . 41 ASP HB3 . 11502 1 445 . 1 1 45 45 ASP C C 13 173.551 0.300 . . . . . . 41 ASP C . 11502 1 446 . 1 1 45 45 ASP CA C 13 54.229 0.300 . . . . . . 41 ASP CA . 11502 1 447 . 1 1 45 45 ASP CB C 13 43.240 0.300 . . . . . . 41 ASP CB . 11502 1 448 . 1 1 45 45 ASP N N 15 113.754 0.20 . . . . . . 41 ASP N . 11502 1 449 . 1 1 46 46 VAL H H 1 8.378 0.020 . . . . . . 42 VAL H . 11502 1 450 . 1 1 46 46 VAL HA H 1 4.718 0.020 . . . . . . 42 VAL HA . 11502 1 451 . 1 1 46 46 VAL HB H 1 1.800 0.020 . . . . . . 42 VAL HB . 11502 1 452 . 1 1 46 46 VAL HG11 H 1 0.728 0.020 . . . . . . 42 VAL QG1 . 11502 1 453 . 1 1 46 46 VAL HG12 H 1 0.728 0.020 . . . . . . 42 VAL QG1 . 11502 1 454 . 1 1 46 46 VAL HG13 H 1 0.728 0.020 . . . . . . 42 VAL QG1 . 11502 1 455 . 1 1 46 46 VAL HG21 H 1 0.648 0.020 . . . . . . 42 VAL QG2 . 11502 1 456 . 1 1 46 46 VAL HG22 H 1 0.648 0.020 . . . . . . 42 VAL QG2 . 11502 1 457 . 1 1 46 46 VAL HG23 H 1 0.648 0.020 . . . . . . 42 VAL QG2 . 11502 1 458 . 1 1 46 46 VAL C C 13 174.157 0.300 . . . . . . 42 VAL C . 11502 1 459 . 1 1 46 46 VAL CA C 13 60.638 0.300 . . . . . . 42 VAL CA . 11502 1 460 . 1 1 46 46 VAL CB C 13 35.079 0.300 . . . . . . 42 VAL CB . 11502 1 461 . 1 1 46 46 VAL CG1 C 13 22.612 0.300 . . . . . . 42 VAL CG1 . 11502 1 462 . 1 1 46 46 VAL CG2 C 13 20.541 0.300 . . . . . . 42 VAL CG2 . 11502 1 463 . 1 1 46 46 VAL N N 15 120.026 0.20 . . . . . . 42 VAL N . 11502 1 464 . 1 1 47 47 GLU H H 1 9.131 0.020 . . . . . . 43 GLU H . 11502 1 465 . 1 1 47 47 GLU HA H 1 4.638 0.020 . . . . . . 43 GLU HA . 11502 1 466 . 1 1 47 47 GLU HB2 H 1 1.874 0.020 . . . . . . 43 GLU QB . 11502 1 467 . 1 1 47 47 GLU HB3 H 1 1.874 0.020 . . . . . . 43 GLU QB . 11502 1 468 . 1 1 47 47 GLU HG2 H 1 2.139 0.020 . . . . . . 43 GLU HG2 . 11502 1 469 . 1 1 47 47 GLU HG3 H 1 2.066 0.020 . . . . . . 43 GLU HG3 . 11502 1 470 . 1 1 47 47 GLU C C 13 174.499 0.300 . . . . . . 43 GLU C . 11502 1 471 . 1 1 47 47 GLU CA C 13 54.083 0.300 . . . . . . 43 GLU CA . 11502 1 472 . 1 1 47 47 GLU CB C 13 32.796 0.300 . . . . . . 43 GLU CB . 11502 1 473 . 1 1 47 47 GLU CG C 13 35.709 0.300 . . . . . . 43 GLU CG . 11502 1 474 . 1 1 47 47 GLU N N 15 126.864 0.20 . . . . . . 43 GLU N . 11502 1 475 . 1 1 48 48 VAL H H 1 8.675 0.020 . . . . . . 44 VAL H . 11502 1 476 . 1 1 48 48 VAL HA H 1 4.240 0.020 . . . . . . 44 VAL HA . 11502 1 477 . 1 1 48 48 VAL HB H 1 1.886 0.020 . . . . . . 44 VAL HB . 11502 1 478 . 1 1 48 48 VAL HG11 H 1 0.786 0.020 . . . . . . 44 VAL QG1 . 11502 1 479 . 1 1 48 48 VAL HG12 H 1 0.786 0.020 . . . . . . 44 VAL QG1 . 11502 1 480 . 1 1 48 48 VAL HG13 H 1 0.786 0.020 . . . . . . 44 VAL QG1 . 11502 1 481 . 1 1 48 48 VAL HG21 H 1 0.719 0.020 . . . . . . 44 VAL QG2 . 11502 1 482 . 1 1 48 48 VAL HG22 H 1 0.719 0.020 . . . . . . 44 VAL QG2 . 11502 1 483 . 1 1 48 48 VAL HG23 H 1 0.719 0.020 . . . . . . 44 VAL QG2 . 11502 1 484 . 1 1 48 48 VAL C C 13 174.726 0.300 . . . . . . 44 VAL C . 11502 1 485 . 1 1 48 48 VAL CA C 13 61.996 0.300 . . . . . . 44 VAL CA . 11502 1 486 . 1 1 48 48 VAL CB C 13 32.837 0.300 . . . . . . 44 VAL CB . 11502 1 487 . 1 1 48 48 VAL CG1 C 13 23.445 0.300 . . . . . . 44 VAL CG1 . 11502 1 488 . 1 1 48 48 VAL CG2 C 13 21.432 0.300 . . . . . . 44 VAL CG2 . 11502 1 489 . 1 1 48 48 VAL N N 15 124.098 0.20 . . . . . . 44 VAL N . 11502 1 490 . 1 1 49 49 HIS H H 1 9.006 0.020 . . . . . . 45 HIS H . 11502 1 491 . 1 1 49 49 HIS HA H 1 4.998 0.020 . . . . . . 45 HIS HA . 11502 1 492 . 1 1 49 49 HIS HB2 H 1 3.308 0.020 . . . . . . 45 HIS HB2 . 11502 1 493 . 1 1 49 49 HIS HB3 H 1 3.122 0.020 . . . . . . 45 HIS HB3 . 11502 1 494 . 1 1 49 49 HIS HD2 H 1 6.811 0.020 . . . . . . 45 HIS HD2 . 11502 1 495 . 1 1 49 49 HIS C C 13 174.817 0.300 . . . . . . 45 HIS C . 11502 1 496 . 1 1 49 49 HIS CA C 13 52.604 0.300 . . . . . . 45 HIS CA . 11502 1 497 . 1 1 49 49 HIS CB C 13 29.114 0.300 . . . . . . 45 HIS CB . 11502 1 498 . 1 1 49 49 HIS N N 15 127.014 0.20 . . . . . . 45 HIS N . 11502 1 499 . 1 1 50 50 LEU H H 1 8.997 0.020 . . . . . . 46 LEU H . 11502 1 500 . 1 1 50 50 LEU HA H 1 3.753 0.020 . . . . . . 46 LEU HA . 11502 1 501 . 1 1 50 50 LEU HB2 H 1 1.674 0.020 . . . . . . 46 LEU HB2 . 11502 1 502 . 1 1 50 50 LEU HB3 H 1 1.340 0.020 . . . . . . 46 LEU HB3 . 11502 1 503 . 1 1 50 50 LEU HG H 1 1.336 0.020 . . . . . . 46 LEU HG . 11502 1 504 . 1 1 50 50 LEU HD11 H 1 0.642 0.020 . . . . . . 46 LEU QD1 . 11502 1 505 . 1 1 50 50 LEU HD12 H 1 0.642 0.020 . . . . . . 46 LEU QD1 . 11502 1 506 . 1 1 50 50 LEU HD13 H 1 0.642 0.020 . . . . . . 46 LEU QD1 . 11502 1 507 . 1 1 50 50 LEU HD21 H 1 0.527 0.020 . . . . . . 46 LEU QD2 . 11502 1 508 . 1 1 50 50 LEU HD22 H 1 0.527 0.020 . . . . . . 46 LEU QD2 . 11502 1 509 . 1 1 50 50 LEU HD23 H 1 0.527 0.020 . . . . . . 46 LEU QD2 . 11502 1 510 . 1 1 50 50 LEU C C 13 179.369 0.300 . . . . . . 46 LEU C . 11502 1 511 . 1 1 50 50 LEU CA C 13 59.230 0.300 . . . . . . 46 LEU CA . 11502 1 512 . 1 1 50 50 LEU CB C 13 41.693 0.300 . . . . . . 46 LEU CB . 11502 1 513 . 1 1 50 50 LEU CG C 13 26.734 0.300 . . . . . . 46 LEU CG . 11502 1 514 . 1 1 50 50 LEU CD1 C 13 25.271 0.300 . . . . . . 46 LEU CD1 . 11502 1 515 . 1 1 50 50 LEU CD2 C 13 23.337 0.300 . . . . . . 46 LEU CD2 . 11502 1 516 . 1 1 50 50 LEU N N 15 126.790 0.20 . . . . . . 46 LEU N . 11502 1 517 . 1 1 51 51 GLU H H 1 9.446 0.020 . . . . . . 47 GLU H . 11502 1 518 . 1 1 51 51 GLU HA H 1 3.919 0.020 . . . . . . 47 GLU HA . 11502 1 519 . 1 1 51 51 GLU HB2 H 1 1.928 0.020 . . . . . . 47 GLU QB . 11502 1 520 . 1 1 51 51 GLU HB3 H 1 1.928 0.020 . . . . . . 47 GLU QB . 11502 1 521 . 1 1 51 51 GLU HG2 H 1 2.295 0.020 . . . . . . 47 GLU HG2 . 11502 1 522 . 1 1 51 51 GLU HG3 H 1 2.225 0.020 . . . . . . 47 GLU HG3 . 11502 1 523 . 1 1 51 51 GLU C C 13 177.456 0.300 . . . . . . 47 GLU C . 11502 1 524 . 1 1 51 51 GLU CA C 13 59.925 0.300 . . . . . . 47 GLU CA . 11502 1 525 . 1 1 51 51 GLU CB C 13 28.047 0.300 . . . . . . 47 GLU CB . 11502 1 526 . 1 1 51 51 GLU CG C 13 36.370 0.300 . . . . . . 47 GLU CG . 11502 1 527 . 1 1 51 51 GLU N N 15 118.874 0.20 . . . . . . 47 GLU N . 11502 1 528 . 1 1 52 52 ASP H H 1 7.252 0.020 . . . . . . 48 ASP H . 11502 1 529 . 1 1 52 52 ASP HA H 1 4.628 0.020 . . . . . . 48 ASP HA . 11502 1 530 . 1 1 52 52 ASP HB2 H 1 2.720 0.020 . . . . . . 48 ASP HB2 . 11502 1 531 . 1 1 52 52 ASP HB3 H 1 2.274 0.020 . . . . . . 48 ASP HB3 . 11502 1 532 . 1 1 52 52 ASP C C 13 174.352 0.300 . . . . . . 48 ASP C . 11502 1 533 . 1 1 52 52 ASP CA C 13 53.822 0.300 . . . . . . 48 ASP CA . 11502 1 534 . 1 1 52 52 ASP CB C 13 41.540 0.300 . . . . . . 48 ASP CB . 11502 1 535 . 1 1 52 52 ASP N N 15 115.282 0.20 . . . . . . 48 ASP N . 11502 1 536 . 1 1 53 53 GLN H H 1 8.021 0.020 . . . . . . 49 GLN H . 11502 1 537 . 1 1 53 53 GLN HA H 1 3.566 0.020 . . . . . . 49 GLN HA . 11502 1 538 . 1 1 53 53 GLN HB2 H 1 2.513 0.020 . . . . . . 49 GLN HB2 . 11502 1 539 . 1 1 53 53 GLN HB3 H 1 2.184 0.020 . . . . . . 49 GLN HB3 . 11502 1 540 . 1 1 53 53 GLN HG2 H 1 2.302 0.020 . . . . . . 49 GLN HG2 . 11502 1 541 . 1 1 53 53 GLN HG3 H 1 2.253 0.020 . . . . . . 49 GLN HG3 . 11502 1 542 . 1 1 53 53 GLN C C 13 173.978 0.300 . . . . . . 49 GLN C . 11502 1 543 . 1 1 53 53 GLN CA C 13 57.086 0.300 . . . . . . 49 GLN CA . 11502 1 544 . 1 1 53 53 GLN CB C 13 26.114 0.300 . . . . . . 49 GLN CB . 11502 1 545 . 1 1 53 53 GLN CG C 13 35.079 0.300 . . . . . . 49 GLN CG . 11502 1 546 . 1 1 53 53 GLN N N 15 116.473 0.20 . . . . . . 49 GLN N . 11502 1 547 . 1 1 54 54 MET H H 1 7.556 0.020 . . . . . . 50 MET H . 11502 1 548 . 1 1 54 54 MET HA H 1 5.554 0.020 . . . . . . 50 MET HA . 11502 1 549 . 1 1 54 54 MET HB2 H 1 1.771 0.020 . . . . . . 50 MET QB . 11502 1 550 . 1 1 54 54 MET HB3 H 1 1.771 0.020 . . . . . . 50 MET QB . 11502 1 551 . 1 1 54 54 MET HG2 H 1 2.432 0.020 . . . . . . 50 MET HG2 . 11502 1 552 . 1 1 54 54 MET HG3 H 1 2.345 0.020 . . . . . . 50 MET HG3 . 11502 1 553 . 1 1 54 54 MET HE1 H 1 1.712 0.020 . . . . . . 50 MET QE . 11502 1 554 . 1 1 54 54 MET HE2 H 1 1.712 0.020 . . . . . . 50 MET QE . 11502 1 555 . 1 1 54 54 MET HE3 H 1 1.712 0.020 . . . . . . 50 MET QE . 11502 1 556 . 1 1 54 54 MET C C 13 174.578 0.300 . . . . . . 50 MET C . 11502 1 557 . 1 1 54 54 MET CA C 13 53.430 0.300 . . . . . . 50 MET CA . 11502 1 558 . 1 1 54 54 MET CB C 13 36.973 0.300 . . . . . . 50 MET CB . 11502 1 559 . 1 1 54 54 MET CG C 13 31.502 0.300 . . . . . . 50 MET CG . 11502 1 560 . 1 1 54 54 MET CE C 13 16.388 0.300 . . . . . . 50 MET CE . 11502 1 561 . 1 1 54 54 MET N N 15 115.711 0.20 . . . . . . 50 MET N . 11502 1 562 . 1 1 55 55 VAL H H 1 9.261 0.020 . . . . . . 51 VAL H . 11502 1 563 . 1 1 55 55 VAL HA H 1 4.565 0.020 . . . . . . 51 VAL HA . 11502 1 564 . 1 1 55 55 VAL HB H 1 1.719 0.020 . . . . . . 51 VAL HB . 11502 1 565 . 1 1 55 55 VAL HG11 H 1 0.746 0.020 . . . . . . 51 VAL QG1 . 11502 1 566 . 1 1 55 55 VAL HG12 H 1 0.746 0.020 . . . . . . 51 VAL QG1 . 11502 1 567 . 1 1 55 55 VAL HG13 H 1 0.746 0.020 . . . . . . 51 VAL QG1 . 11502 1 568 . 1 1 55 55 VAL HG21 H 1 0.820 0.020 . . . . . . 51 VAL QG2 . 11502 1 569 . 1 1 55 55 VAL HG22 H 1 0.820 0.020 . . . . . . 51 VAL QG2 . 11502 1 570 . 1 1 55 55 VAL HG23 H 1 0.820 0.020 . . . . . . 51 VAL QG2 . 11502 1 571 . 1 1 55 55 VAL C C 13 173.364 0.300 . . . . . . 51 VAL C . 11502 1 572 . 1 1 55 55 VAL CA C 13 60.766 0.300 . . . . . . 51 VAL CA . 11502 1 573 . 1 1 55 55 VAL CB C 13 34.967 0.300 . . . . . . 51 VAL CB . 11502 1 574 . 1 1 55 55 VAL CG1 C 13 23.140 0.300 . . . . . . 51 VAL CG1 . 11502 1 575 . 1 1 55 55 VAL CG2 C 13 21.172 0.300 . . . . . . 51 VAL CG2 . 11502 1 576 . 1 1 55 55 VAL N N 15 122.649 0.20 . . . . . . 51 VAL N . 11502 1 577 . 1 1 56 56 LEU H H 1 9.023 0.020 . . . . . . 52 LEU H . 11502 1 578 . 1 1 56 56 LEU HA H 1 5.263 0.020 . . . . . . 52 LEU HA . 11502 1 579 . 1 1 56 56 LEU HB2 H 1 1.502 0.020 . . . . . . 52 LEU HB2 . 11502 1 580 . 1 1 56 56 LEU HB3 H 1 1.206 0.020 . . . . . . 52 LEU HB3 . 11502 1 581 . 1 1 56 56 LEU HG H 1 1.286 0.020 . . . . . . 52 LEU HG . 11502 1 582 . 1 1 56 56 LEU HD11 H 1 0.602 0.020 . . . . . . 52 LEU QQD . 11502 1 583 . 1 1 56 56 LEU HD12 H 1 0.602 0.020 . . . . . . 52 LEU QQD . 11502 1 584 . 1 1 56 56 LEU HD13 H 1 0.602 0.020 . . . . . . 52 LEU QQD . 11502 1 585 . 1 1 56 56 LEU HD21 H 1 0.602 0.020 . . . . . . 52 LEU QQD . 11502 1 586 . 1 1 56 56 LEU HD22 H 1 0.602 0.020 . . . . . . 52 LEU QQD . 11502 1 587 . 1 1 56 56 LEU HD23 H 1 0.602 0.020 . . . . . . 52 LEU QQD . 11502 1 588 . 1 1 56 56 LEU C C 13 176.088 0.300 . . . . . . 52 LEU C . 11502 1 589 . 1 1 56 56 LEU CA C 13 53.579 0.300 . . . . . . 52 LEU CA . 11502 1 590 . 1 1 56 56 LEU CB C 13 43.532 0.300 . . . . . . 52 LEU CB . 11502 1 591 . 1 1 56 56 LEU CG C 13 28.233 0.300 . . . . . . 52 LEU CG . 11502 1 592 . 1 1 56 56 LEU CD1 C 13 24.753 0.300 . . . . . . 52 LEU CD1 . 11502 1 593 . 1 1 56 56 LEU CD2 C 13 25.030 0.300 . . . . . . 52 LEU CD2 . 11502 1 594 . 1 1 56 56 LEU N N 15 128.577 0.20 . . . . . . 52 LEU N . 11502 1 595 . 1 1 57 57 VAL H H 1 9.308 0.020 . . . . . . 53 VAL H . 11502 1 596 . 1 1 57 57 VAL HA H 1 4.549 0.020 . . . . . . 53 VAL HA . 11502 1 597 . 1 1 57 57 VAL HB H 1 2.054 0.020 . . . . . . 53 VAL HB . 11502 1 598 . 1 1 57 57 VAL HG11 H 1 0.807 0.020 . . . . . . 53 VAL QQG . 11502 1 599 . 1 1 57 57 VAL HG12 H 1 0.807 0.020 . . . . . . 53 VAL QQG . 11502 1 600 . 1 1 57 57 VAL HG13 H 1 0.807 0.020 . . . . . . 53 VAL QQG . 11502 1 601 . 1 1 57 57 VAL HG21 H 1 0.807 0.020 . . . . . . 53 VAL QQG . 11502 1 602 . 1 1 57 57 VAL HG22 H 1 0.807 0.020 . . . . . . 53 VAL QQG . 11502 1 603 . 1 1 57 57 VAL HG23 H 1 0.807 0.020 . . . . . . 53 VAL QQG . 11502 1 604 . 1 1 57 57 VAL C C 13 174.680 0.300 . . . . . . 53 VAL C . 11502 1 605 . 1 1 57 57 VAL CA C 13 60.736 0.300 . . . . . . 53 VAL CA . 11502 1 606 . 1 1 57 57 VAL CB C 13 34.906 0.300 . . . . . . 53 VAL CB . 11502 1 607 . 1 1 57 57 VAL CG1 C 13 20.780 0.300 . . . . . . 53 VAL CG1 . 11502 1 608 . 1 1 57 57 VAL CG2 C 13 21.085 0.300 . . . . . . 53 VAL CG2 . 11502 1 609 . 1 1 57 57 VAL N N 15 122.578 0.20 . . . . . . 53 VAL N . 11502 1 610 . 1 1 58 58 HIS H H 1 8.620 0.020 . . . . . . 54 HIS H . 11502 1 611 . 1 1 58 58 HIS HA H 1 5.540 0.020 . . . . . . 54 HIS HA . 11502 1 612 . 1 1 58 58 HIS HB2 H 1 3.137 0.020 . . . . . . 54 HIS HB2 . 11502 1 613 . 1 1 58 58 HIS HB3 H 1 3.017 0.020 . . . . . . 54 HIS HB3 . 11502 1 614 . 1 1 58 58 HIS HD2 H 1 6.971 0.020 . . . . . . 54 HIS HD2 . 11502 1 615 . 1 1 58 58 HIS C C 13 174.692 0.300 . . . . . . 54 HIS C . 11502 1 616 . 1 1 58 58 HIS CA C 13 54.271 0.300 . . . . . . 54 HIS CA . 11502 1 617 . 1 1 58 58 HIS CB C 13 29.054 0.300 . . . . . . 54 HIS CB . 11502 1 618 . 1 1 58 58 HIS N N 15 127.103 0.20 . . . . . . 54 HIS N . 11502 1 619 . 1 1 59 59 THR H H 1 9.309 0.020 . . . . . . 55 THR H . 11502 1 620 . 1 1 59 59 THR HA H 1 5.415 0.020 . . . . . . 55 THR HA . 11502 1 621 . 1 1 59 59 THR HB H 1 4.078 0.020 . . . . . . 55 THR HB . 11502 1 622 . 1 1 59 59 THR HG21 H 1 1.127 0.020 . . . . . . 55 THR QG2 . 11502 1 623 . 1 1 59 59 THR HG22 H 1 1.127 0.020 . . . . . . 55 THR QG2 . 11502 1 624 . 1 1 59 59 THR HG23 H 1 1.127 0.020 . . . . . . 55 THR QG2 . 11502 1 625 . 1 1 59 59 THR C C 13 171.352 0.300 . . . . . . 55 THR C . 11502 1 626 . 1 1 59 59 THR CA C 13 59.093 0.300 . . . . . . 55 THR CA . 11502 1 627 . 1 1 59 59 THR CB C 13 70.582 0.300 . . . . . . 55 THR CB . 11502 1 628 . 1 1 59 59 THR CG2 C 13 18.057 0.300 . . . . . . 55 THR CG2 . 11502 1 629 . 1 1 59 59 THR N N 15 120.472 0.20 . . . . . . 55 THR N . 11502 1 630 . 1 1 60 60 THR H H 1 8.230 0.020 . . . . . . 56 THR H . 11502 1 631 . 1 1 60 60 THR HA H 1 4.629 0.020 . . . . . . 56 THR HA . 11502 1 632 . 1 1 60 60 THR HB H 1 4.394 0.020 . . . . . . 56 THR HB . 11502 1 633 . 1 1 60 60 THR HG21 H 1 0.971 0.020 . . . . . . 56 THR QG2 . 11502 1 634 . 1 1 60 60 THR HG22 H 1 0.971 0.020 . . . . . . 56 THR QG2 . 11502 1 635 . 1 1 60 60 THR HG23 H 1 0.971 0.020 . . . . . . 56 THR QG2 . 11502 1 636 . 1 1 60 60 THR C C 13 175.011 0.300 . . . . . . 56 THR C . 11502 1 637 . 1 1 60 60 THR CA C 13 61.038 0.300 . . . . . . 56 THR CA . 11502 1 638 . 1 1 60 60 THR CB C 13 68.795 0.300 . . . . . . 56 THR CB . 11502 1 639 . 1 1 60 60 THR CG2 C 13 21.976 0.300 . . . . . . 56 THR CG2 . 11502 1 640 . 1 1 60 60 THR N N 15 115.838 0.20 . . . . . . 56 THR N . 11502 1 641 . 1 1 61 61 LEU H H 1 8.603 0.020 . . . . . . 57 LEU H . 11502 1 642 . 1 1 61 61 LEU HA H 1 4.396 0.020 . . . . . . 57 LEU HA . 11502 1 643 . 1 1 61 61 LEU HB2 H 1 1.524 0.020 . . . . . . 57 LEU HB2 . 11502 1 644 . 1 1 61 61 LEU HB3 H 1 1.121 0.020 . . . . . . 57 LEU HB3 . 11502 1 645 . 1 1 61 61 LEU HG H 1 1.356 0.020 . . . . . . 57 LEU HG . 11502 1 646 . 1 1 61 61 LEU HD11 H 1 0.846 0.020 . . . . . . 57 LEU QD1 . 11502 1 647 . 1 1 61 61 LEU HD12 H 1 0.846 0.020 . . . . . . 57 LEU QD1 . 11502 1 648 . 1 1 61 61 LEU HD13 H 1 0.846 0.020 . . . . . . 57 LEU QD1 . 11502 1 649 . 1 1 61 61 LEU HD21 H 1 0.820 0.020 . . . . . . 57 LEU QD2 . 11502 1 650 . 1 1 61 61 LEU HD22 H 1 0.820 0.020 . . . . . . 57 LEU QD2 . 11502 1 651 . 1 1 61 61 LEU HD23 H 1 0.820 0.020 . . . . . . 57 LEU QD2 . 11502 1 652 . 1 1 61 61 LEU C C 13 174.321 0.300 . . . . . . 57 LEU C . 11502 1 653 . 1 1 61 61 LEU CA C 13 53.114 0.300 . . . . . . 57 LEU CA . 11502 1 654 . 1 1 61 61 LEU CB C 13 41.462 0.300 . . . . . . 57 LEU CB . 11502 1 655 . 1 1 61 61 LEU CG C 13 26.680 0.300 . . . . . . 57 LEU CG . 11502 1 656 . 1 1 61 61 LEU CD1 C 13 23.949 0.300 . . . . . . 57 LEU CD1 . 11502 1 657 . 1 1 61 61 LEU CD2 C 13 21.551 0.300 . . . . . . 57 LEU CD2 . 11502 1 658 . 1 1 61 61 LEU N N 15 125.564 0.20 . . . . . . 57 LEU N . 11502 1 659 . 1 1 62 62 PRO HA H 1 4.454 0.020 . . . . . . 58 PRO HA . 11502 1 660 . 1 1 62 62 PRO HB2 H 1 2.431 0.020 . . . . . . 58 PRO HB2 . 11502 1 661 . 1 1 62 62 PRO HB3 H 1 1.830 0.020 . . . . . . 58 PRO HB3 . 11502 1 662 . 1 1 62 62 PRO HG2 H 1 2.021 0.020 . . . . . . 58 PRO QG . 11502 1 663 . 1 1 62 62 PRO HG3 H 1 2.021 0.020 . . . . . . 58 PRO QG . 11502 1 664 . 1 1 62 62 PRO HD2 H 1 3.786 0.020 . . . . . . 58 PRO HD2 . 11502 1 665 . 1 1 62 62 PRO HD3 H 1 3.470 0.020 . . . . . . 58 PRO HD3 . 11502 1 666 . 1 1 62 62 PRO CA C 13 62.106 0.300 . . . . . . 58 PRO CA . 11502 1 667 . 1 1 62 62 PRO CB C 13 32.513 0.300 . . . . . . 58 PRO CB . 11502 1 668 . 1 1 62 62 PRO CG C 13 28.297 0.300 . . . . . . 58 PRO CG . 11502 1 669 . 1 1 62 62 PRO CD C 13 50.217 0.300 . . . . . . 58 PRO CD . 11502 1 670 . 1 1 63 63 SER H H 1 9.050 0.020 . . . . . . 59 SER H . 11502 1 671 . 1 1 63 63 SER HA H 1 4.467 0.020 . . . . . . 59 SER HA . 11502 1 672 . 1 1 63 63 SER HB2 H 1 3.884 0.020 . . . . . . 59 SER HB2 . 11502 1 673 . 1 1 63 63 SER HB3 H 1 3.834 0.020 . . . . . . 59 SER HB3 . 11502 1 674 . 1 1 63 63 SER C C 13 176.938 0.300 . . . . . . 59 SER C . 11502 1 675 . 1 1 63 63 SER CA C 13 62.021 0.300 . . . . . . 59 SER CA . 11502 1 676 . 1 1 63 63 SER CB C 13 62.149 0.300 . . . . . . 59 SER CB . 11502 1 677 . 1 1 63 63 SER N N 15 119.924 0.20 . . . . . . 59 SER N . 11502 1 678 . 1 1 64 64 GLN H H 1 9.075 0.020 . . . . . . 60 GLN H . 11502 1 679 . 1 1 64 64 GLN HA H 1 4.098 0.020 . . . . . . 60 GLN HA . 11502 1 680 . 1 1 64 64 GLN HB2 H 1 2.021 0.020 . . . . . . 60 GLN QB . 11502 1 681 . 1 1 64 64 GLN HB3 H 1 2.021 0.020 . . . . . . 60 GLN QB . 11502 1 682 . 1 1 64 64 GLN HG2 H 1 2.449 0.020 . . . . . . 60 GLN HG2 . 11502 1 683 . 1 1 64 64 GLN HG3 H 1 2.395 0.020 . . . . . . 60 GLN HG3 . 11502 1 684 . 1 1 64 64 GLN HE21 H 1 6.802 0.020 . . . . . . 60 GLN HE21 . 11502 1 685 . 1 1 64 64 GLN HE22 H 1 7.527 0.020 . . . . . . 60 GLN HE22 . 11502 1 686 . 1 1 64 64 GLN C C 13 178.839 0.300 . . . . . . 60 GLN C . 11502 1 687 . 1 1 64 64 GLN CA C 13 59.218 0.300 . . . . . . 60 GLN CA . 11502 1 688 . 1 1 64 64 GLN CB C 13 27.363 0.300 . . . . . . 60 GLN CB . 11502 1 689 . 1 1 64 64 GLN CG C 13 33.377 0.300 . . . . . . 60 GLN CG . 11502 1 690 . 1 1 64 64 GLN N N 15 120.566 0.20 . . . . . . 60 GLN N . 11502 1 691 . 1 1 64 64 GLN NE2 N 15 111.748 0.20 . . . . . . 60 GLN NE2 . 11502 1 692 . 1 1 65 65 GLU H H 1 7.307 0.020 . . . . . . 61 GLU H . 11502 1 693 . 1 1 65 65 GLU HA H 1 4.079 0.020 . . . . . . 61 GLU HA . 11502 1 694 . 1 1 65 65 GLU HB2 H 1 1.993 0.020 . . . . . . 61 GLU QB . 11502 1 695 . 1 1 65 65 GLU HB3 H 1 1.993 0.020 . . . . . . 61 GLU QB . 11502 1 696 . 1 1 65 65 GLU HG2 H 1 2.231 0.020 . . . . . . 61 GLU HG2 . 11502 1 697 . 1 1 65 65 GLU HG3 H 1 2.130 0.020 . . . . . . 61 GLU HG3 . 11502 1 698 . 1 1 65 65 GLU C C 13 178.931 0.300 . . . . . . 61 GLU C . 11502 1 699 . 1 1 65 65 GLU CA C 13 58.756 0.300 . . . . . . 61 GLU CA . 11502 1 700 . 1 1 65 65 GLU CB C 13 29.297 0.300 . . . . . . 61 GLU CB . 11502 1 701 . 1 1 65 65 GLU CG C 13 36.181 0.300 . . . . . . 61 GLU CG . 11502 1 702 . 1 1 65 65 GLU N N 15 119.520 0.20 . . . . . . 61 GLU N . 11502 1 703 . 1 1 66 66 VAL H H 1 7.139 0.020 . . . . . . 62 VAL H . 11502 1 704 . 1 1 66 66 VAL HA H 1 3.310 0.020 . . . . . . 62 VAL HA . 11502 1 705 . 1 1 66 66 VAL HB H 1 1.934 0.020 . . . . . . 62 VAL HB . 11502 1 706 . 1 1 66 66 VAL HG11 H 1 0.646 0.020 . . . . . . 62 VAL QG1 . 11502 1 707 . 1 1 66 66 VAL HG12 H 1 0.646 0.020 . . . . . . 62 VAL QG1 . 11502 1 708 . 1 1 66 66 VAL HG13 H 1 0.646 0.020 . . . . . . 62 VAL QG1 . 11502 1 709 . 1 1 66 66 VAL HG21 H 1 0.843 0.020 . . . . . . 62 VAL QG2 . 11502 1 710 . 1 1 66 66 VAL HG22 H 1 0.843 0.020 . . . . . . 62 VAL QG2 . 11502 1 711 . 1 1 66 66 VAL HG23 H 1 0.843 0.020 . . . . . . 62 VAL QG2 . 11502 1 712 . 1 1 66 66 VAL C C 13 176.991 0.300 . . . . . . 62 VAL C . 11502 1 713 . 1 1 66 66 VAL CA C 13 66.223 0.300 . . . . . . 62 VAL CA . 11502 1 714 . 1 1 66 66 VAL CB C 13 31.216 0.300 . . . . . . 62 VAL CB . 11502 1 715 . 1 1 66 66 VAL CG1 C 13 23.210 0.300 . . . . . . 62 VAL CG1 . 11502 1 716 . 1 1 66 66 VAL CG2 C 13 23.520 0.300 . . . . . . 62 VAL CG2 . 11502 1 717 . 1 1 66 66 VAL N N 15 119.245 0.20 . . . . . . 62 VAL N . 11502 1 718 . 1 1 67 67 GLN H H 1 8.672 0.020 . . . . . . 63 GLN H . 11502 1 719 . 1 1 67 67 GLN HA H 1 3.061 0.020 . . . . . . 63 GLN HA . 11502 1 720 . 1 1 67 67 GLN HB2 H 1 2.233 0.020 . . . . . . 63 GLN HB2 . 11502 1 721 . 1 1 67 67 GLN HB3 H 1 2.054 0.020 . . . . . . 63 GLN HB3 . 11502 1 722 . 1 1 67 67 GLN HG2 H 1 2.188 0.020 . . . . . . 63 GLN QG . 11502 1 723 . 1 1 67 67 GLN HG3 H 1 2.188 0.020 . . . . . . 63 GLN QG . 11502 1 724 . 1 1 67 67 GLN HE21 H 1 6.764 0.020 . . . . . . 63 GLN HE21 . 11502 1 725 . 1 1 67 67 GLN HE22 H 1 7.771 0.020 . . . . . . 63 GLN HE22 . 11502 1 726 . 1 1 67 67 GLN C C 13 177.164 0.300 . . . . . . 63 GLN C . 11502 1 727 . 1 1 67 67 GLN CA C 13 59.797 0.300 . . . . . . 63 GLN CA . 11502 1 728 . 1 1 67 67 GLN CB C 13 28.224 0.300 . . . . . . 63 GLN CB . 11502 1 729 . 1 1 67 67 GLN CG C 13 33.155 0.300 . . . . . . 63 GLN CG . 11502 1 730 . 1 1 67 67 GLN N N 15 119.536 0.20 . . . . . . 63 GLN N . 11502 1 731 . 1 1 67 67 GLN NE2 N 15 112.495 0.20 . . . . . . 63 GLN NE2 . 11502 1 732 . 1 1 68 68 ALA H H 1 7.364 0.020 . . . . . . 64 ALA H . 11502 1 733 . 1 1 68 68 ALA HA H 1 4.101 0.020 . . . . . . 64 ALA HA . 11502 1 734 . 1 1 68 68 ALA HB1 H 1 1.390 0.020 . . . . . . 64 ALA QB . 11502 1 735 . 1 1 68 68 ALA HB2 H 1 1.390 0.020 . . . . . . 64 ALA QB . 11502 1 736 . 1 1 68 68 ALA HB3 H 1 1.390 0.020 . . . . . . 64 ALA QB . 11502 1 737 . 1 1 68 68 ALA C C 13 181.190 0.300 . . . . . . 64 ALA C . 11502 1 738 . 1 1 68 68 ALA CA C 13 54.973 0.300 . . . . . . 64 ALA CA . 11502 1 739 . 1 1 68 68 ALA CB C 13 17.585 0.300 . . . . . . 64 ALA CB . 11502 1 740 . 1 1 68 68 ALA N N 15 118.797 0.20 . . . . . . 64 ALA N . 11502 1 741 . 1 1 69 69 LEU H H 1 7.299 0.020 . . . . . . 65 LEU H . 11502 1 742 . 1 1 69 69 LEU HA H 1 3.956 0.020 . . . . . . 65 LEU HA . 11502 1 743 . 1 1 69 69 LEU HB2 H 1 1.848 0.020 . . . . . . 65 LEU HB2 . 11502 1 744 . 1 1 69 69 LEU HB3 H 1 1.208 0.020 . . . . . . 65 LEU HB3 . 11502 1 745 . 1 1 69 69 LEU HG H 1 1.772 0.020 . . . . . . 65 LEU HG . 11502 1 746 . 1 1 69 69 LEU HD11 H 1 0.771 0.020 . . . . . . 65 LEU QD1 . 11502 1 747 . 1 1 69 69 LEU HD12 H 1 0.771 0.020 . . . . . . 65 LEU QD1 . 11502 1 748 . 1 1 69 69 LEU HD13 H 1 0.771 0.020 . . . . . . 65 LEU QD1 . 11502 1 749 . 1 1 69 69 LEU HD21 H 1 0.817 0.020 . . . . . . 65 LEU QD2 . 11502 1 750 . 1 1 69 69 LEU HD22 H 1 0.817 0.020 . . . . . . 65 LEU QD2 . 11502 1 751 . 1 1 69 69 LEU HD23 H 1 0.817 0.020 . . . . . . 65 LEU QD2 . 11502 1 752 . 1 1 69 69 LEU C C 13 180.149 0.300 . . . . . . 65 LEU C . 11502 1 753 . 1 1 69 69 LEU CA C 13 57.668 0.300 . . . . . . 65 LEU CA . 11502 1 754 . 1 1 69 69 LEU CB C 13 41.460 0.300 . . . . . . 65 LEU CB . 11502 1 755 . 1 1 69 69 LEU CG C 13 26.254 0.300 . . . . . . 65 LEU CG . 11502 1 756 . 1 1 69 69 LEU CD1 C 13 26.101 0.300 . . . . . . 65 LEU CD1 . 11502 1 757 . 1 1 69 69 LEU CD2 C 13 22.459 0.300 . . . . . . 65 LEU CD2 . 11502 1 758 . 1 1 69 69 LEU N N 15 119.346 0.20 . . . . . . 65 LEU N . 11502 1 759 . 1 1 70 70 LEU H H 1 7.578 0.020 . . . . . . 66 LEU H . 11502 1 760 . 1 1 70 70 LEU HA H 1 3.845 0.020 . . . . . . 66 LEU HA . 11502 1 761 . 1 1 70 70 LEU HB2 H 1 1.508 0.020 . . . . . . 66 LEU HB2 . 11502 1 762 . 1 1 70 70 LEU HB3 H 1 0.694 0.020 . . . . . . 66 LEU HB3 . 11502 1 763 . 1 1 70 70 LEU HG H 1 1.242 0.020 . . . . . . 66 LEU HG . 11502 1 764 . 1 1 70 70 LEU HD11 H 1 -0.308 0.020 . . . . . . 66 LEU QD1 . 11502 1 765 . 1 1 70 70 LEU HD12 H 1 -0.308 0.020 . . . . . . 66 LEU QD1 . 11502 1 766 . 1 1 70 70 LEU HD13 H 1 -0.308 0.020 . . . . . . 66 LEU QD1 . 11502 1 767 . 1 1 70 70 LEU HD21 H 1 0.525 0.020 . . . . . . 66 LEU QD2 . 11502 1 768 . 1 1 70 70 LEU HD22 H 1 0.525 0.020 . . . . . . 66 LEU QD2 . 11502 1 769 . 1 1 70 70 LEU HD23 H 1 0.525 0.020 . . . . . . 66 LEU QD2 . 11502 1 770 . 1 1 70 70 LEU C C 13 179.990 0.300 . . . . . . 66 LEU C . 11502 1 771 . 1 1 70 70 LEU CA C 13 57.230 0.300 . . . . . . 66 LEU CA . 11502 1 772 . 1 1 70 70 LEU CB C 13 42.541 0.300 . . . . . . 66 LEU CB . 11502 1 773 . 1 1 70 70 LEU CG C 13 26.303 0.300 . . . . . . 66 LEU CG . 11502 1 774 . 1 1 70 70 LEU CD1 C 13 25.189 0.300 . . . . . . 66 LEU CD1 . 11502 1 775 . 1 1 70 70 LEU CD2 C 13 24.342 0.300 . . . . . . 66 LEU CD2 . 11502 1 776 . 1 1 70 70 LEU N N 15 118.555 0.20 . . . . . . 66 LEU N . 11502 1 777 . 1 1 71 71 GLU H H 1 8.702 0.020 . . . . . . 67 GLU H . 11502 1 778 . 1 1 71 71 GLU HA H 1 4.496 0.020 . . . . . . 67 GLU HA . 11502 1 779 . 1 1 71 71 GLU HB2 H 1 2.018 0.020 . . . . . . 67 GLU HB2 . 11502 1 780 . 1 1 71 71 GLU HB3 H 1 1.939 0.020 . . . . . . 67 GLU HB3 . 11502 1 781 . 1 1 71 71 GLU HG2 H 1 2.528 0.020 . . . . . . 67 GLU HG2 . 11502 1 782 . 1 1 71 71 GLU HG3 H 1 2.380 0.020 . . . . . . 67 GLU HG3 . 11502 1 783 . 1 1 71 71 GLU C C 13 180.136 0.300 . . . . . . 67 GLU C . 11502 1 784 . 1 1 71 71 GLU CA C 13 58.253 0.300 . . . . . . 67 GLU CA . 11502 1 785 . 1 1 71 71 GLU CB C 13 29.047 0.300 . . . . . . 67 GLU CB . 11502 1 786 . 1 1 71 71 GLU CG C 13 37.340 0.300 . . . . . . 67 GLU CG . 11502 1 787 . 1 1 71 71 GLU N N 15 119.701 0.20 . . . . . . 67 GLU N . 11502 1 788 . 1 1 72 72 GLY H H 1 7.850 0.020 . . . . . . 68 GLY H . 11502 1 789 . 1 1 72 72 GLY HA2 H 1 3.998 0.020 . . . . . . 68 GLY HA2 . 11502 1 790 . 1 1 72 72 GLY HA3 H 1 3.899 0.020 . . . . . . 68 GLY HA3 . 11502 1 791 . 1 1 72 72 GLY C C 13 174.942 0.300 . . . . . . 68 GLY C . 11502 1 792 . 1 1 72 72 GLY CA C 13 46.108 0.300 . . . . . . 68 GLY CA . 11502 1 793 . 1 1 72 72 GLY N N 15 107.966 0.20 . . . . . . 68 GLY N . 11502 1 794 . 1 1 73 73 THR H H 1 7.463 0.020 . . . . . . 69 THR H . 11502 1 795 . 1 1 73 73 THR HA H 1 4.374 0.020 . . . . . . 69 THR HA . 11502 1 796 . 1 1 73 73 THR HB H 1 4.274 0.020 . . . . . . 69 THR HB . 11502 1 797 . 1 1 73 73 THR HG21 H 1 1.246 0.020 . . . . . . 69 THR QG2 . 11502 1 798 . 1 1 73 73 THR HG22 H 1 1.246 0.020 . . . . . . 69 THR QG2 . 11502 1 799 . 1 1 73 73 THR HG23 H 1 1.246 0.020 . . . . . . 69 THR QG2 . 11502 1 800 . 1 1 73 73 THR C C 13 175.592 0.300 . . . . . . 69 THR C . 11502 1 801 . 1 1 73 73 THR CA C 13 62.257 0.300 . . . . . . 69 THR CA . 11502 1 802 . 1 1 73 73 THR CB C 13 69.985 0.300 . . . . . . 69 THR CB . 11502 1 803 . 1 1 73 73 THR CG2 C 13 21.466 0.300 . . . . . . 69 THR CG2 . 11502 1 804 . 1 1 73 73 THR N N 15 108.686 0.20 . . . . . . 69 THR N . 11502 1 805 . 1 1 74 74 GLY H H 1 8.069 0.020 . . . . . . 70 GLY H . 11502 1 806 . 1 1 74 74 GLY HA2 H 1 3.694 0.020 . . . . . . 70 GLY HA2 . 11502 1 807 . 1 1 74 74 GLY HA3 H 1 4.143 0.020 . . . . . . 70 GLY HA3 . 11502 1 808 . 1 1 74 74 GLY C C 13 173.495 0.300 . . . . . . 70 GLY C . 11502 1 809 . 1 1 74 74 GLY CA C 13 45.590 0.300 . . . . . . 70 GLY CA . 11502 1 810 . 1 1 74 74 GLY N N 15 110.204 0.20 . . . . . . 70 GLY N . 11502 1 811 . 1 1 75 75 ARG H H 1 7.212 0.020 . . . . . . 71 ARG H . 11502 1 812 . 1 1 75 75 ARG HA H 1 4.501 0.020 . . . . . . 71 ARG HA . 11502 1 813 . 1 1 75 75 ARG HB2 H 1 1.630 0.020 . . . . . . 71 ARG HB2 . 11502 1 814 . 1 1 75 75 ARG HB3 H 1 1.589 0.020 . . . . . . 71 ARG HB3 . 11502 1 815 . 1 1 75 75 ARG HG2 H 1 1.385 0.020 . . . . . . 71 ARG HG2 . 11502 1 816 . 1 1 75 75 ARG HG3 H 1 1.352 0.020 . . . . . . 71 ARG HG3 . 11502 1 817 . 1 1 75 75 ARG HD2 H 1 3.031 0.020 . . . . . . 71 ARG HD2 . 11502 1 818 . 1 1 75 75 ARG HD3 H 1 2.705 0.020 . . . . . . 71 ARG HD3 . 11502 1 819 . 1 1 75 75 ARG C C 13 174.148 0.300 . . . . . . 71 ARG C . 11502 1 820 . 1 1 75 75 ARG CA C 13 54.063 0.300 . . . . . . 71 ARG CA . 11502 1 821 . 1 1 75 75 ARG CB C 13 30.822 0.300 . . . . . . 71 ARG CB . 11502 1 822 . 1 1 75 75 ARG CG C 13 26.403 0.300 . . . . . . 71 ARG CG . 11502 1 823 . 1 1 75 75 ARG CD C 13 42.630 0.300 . . . . . . 71 ARG CD . 11502 1 824 . 1 1 75 75 ARG N N 15 117.471 0.20 . . . . . . 71 ARG N . 11502 1 825 . 1 1 76 76 GLN H H 1 8.044 0.020 . . . . . . 72 GLN H . 11502 1 826 . 1 1 76 76 GLN HA H 1 4.246 0.020 . . . . . . 72 GLN HA . 11502 1 827 . 1 1 76 76 GLN HB2 H 1 1.818 0.020 . . . . . . 72 GLN HB2 . 11502 1 828 . 1 1 76 76 GLN HB3 H 1 1.942 0.020 . . . . . . 72 GLN HB3 . 11502 1 829 . 1 1 76 76 GLN HG2 H 1 2.249 0.020 . . . . . . 72 GLN QG . 11502 1 830 . 1 1 76 76 GLN HG3 H 1 2.249 0.020 . . . . . . 72 GLN QG . 11502 1 831 . 1 1 76 76 GLN HE21 H 1 6.718 0.020 . . . . . . 72 GLN HE21 . 11502 1 832 . 1 1 76 76 GLN HE22 H 1 7.435 0.020 . . . . . . 72 GLN HE22 . 11502 1 833 . 1 1 76 76 GLN C C 13 174.897 0.300 . . . . . . 72 GLN C . 11502 1 834 . 1 1 76 76 GLN CA C 13 55.832 0.300 . . . . . . 72 GLN CA . 11502 1 835 . 1 1 76 76 GLN CB C 13 29.655 0.300 . . . . . . 72 GLN CB . 11502 1 836 . 1 1 76 76 GLN CG C 13 33.998 0.300 . . . . . . 72 GLN CG . 11502 1 837 . 1 1 76 76 GLN N N 15 118.897 0.20 . . . . . . 72 GLN N . 11502 1 838 . 1 1 76 76 GLN NE2 N 15 111.801 0.20 . . . . . . 72 GLN NE2 . 11502 1 839 . 1 1 77 77 ALA H H 1 8.919 0.020 . . . . . . 73 ALA H . 11502 1 840 . 1 1 77 77 ALA HA H 1 5.209 0.020 . . . . . . 73 ALA HA . 11502 1 841 . 1 1 77 77 ALA HB1 H 1 0.963 0.020 . . . . . . 73 ALA QB . 11502 1 842 . 1 1 77 77 ALA HB2 H 1 0.963 0.020 . . . . . . 73 ALA QB . 11502 1 843 . 1 1 77 77 ALA HB3 H 1 0.963 0.020 . . . . . . 73 ALA QB . 11502 1 844 . 1 1 77 77 ALA C C 13 175.448 0.300 . . . . . . 73 ALA C . 11502 1 845 . 1 1 77 77 ALA CA C 13 50.714 0.300 . . . . . . 73 ALA CA . 11502 1 846 . 1 1 77 77 ALA CB C 13 22.977 0.300 . . . . . . 73 ALA CB . 11502 1 847 . 1 1 77 77 ALA N N 15 126.538 0.20 . . . . . . 73 ALA N . 11502 1 848 . 1 1 78 78 VAL H H 1 8.619 0.020 . . . . . . 74 VAL H . 11502 1 849 . 1 1 78 78 VAL HA H 1 4.543 0.020 . . . . . . 74 VAL HA . 11502 1 850 . 1 1 78 78 VAL HB H 1 1.929 0.020 . . . . . . 74 VAL HB . 11502 1 851 . 1 1 78 78 VAL HG11 H 1 0.951 0.020 . . . . . . 74 VAL QG1 . 11502 1 852 . 1 1 78 78 VAL HG12 H 1 0.951 0.020 . . . . . . 74 VAL QG1 . 11502 1 853 . 1 1 78 78 VAL HG13 H 1 0.951 0.020 . . . . . . 74 VAL QG1 . 11502 1 854 . 1 1 78 78 VAL HG21 H 1 0.827 0.020 . . . . . . 74 VAL QG2 . 11502 1 855 . 1 1 78 78 VAL HG22 H 1 0.827 0.020 . . . . . . 74 VAL QG2 . 11502 1 856 . 1 1 78 78 VAL HG23 H 1 0.827 0.020 . . . . . . 74 VAL QG2 . 11502 1 857 . 1 1 78 78 VAL CA C 13 60.711 0.300 . . . . . . 74 VAL CA . 11502 1 858 . 1 1 78 78 VAL CB C 13 35.081 0.300 . . . . . . 74 VAL CB . 11502 1 859 . 1 1 78 78 VAL CG1 C 13 22.632 0.300 . . . . . . 74 VAL CG1 . 11502 1 860 . 1 1 78 78 VAL CG2 C 13 20.704 0.300 . . . . . . 74 VAL CG2 . 11502 1 861 . 1 1 78 78 VAL N N 15 121.176 0.20 . . . . . . 74 VAL N . 11502 1 862 . 1 1 79 79 LEU H H 1 8.926 0.020 . . . . . . 75 LEU H . 11502 1 863 . 1 1 79 79 LEU HA H 1 3.642 0.020 . . . . . . 75 LEU HA . 11502 1 864 . 1 1 79 79 LEU HB2 H 1 1.618 0.020 . . . . . . 75 LEU HB2 . 11502 1 865 . 1 1 79 79 LEU HB3 H 1 1.055 0.020 . . . . . . 75 LEU HB3 . 11502 1 866 . 1 1 79 79 LEU HG H 1 1.102 0.020 . . . . . . 75 LEU HG . 11502 1 867 . 1 1 79 79 LEU HD11 H 1 0.613 0.020 . . . . . . 75 LEU QD1 . 11502 1 868 . 1 1 79 79 LEU HD12 H 1 0.613 0.020 . . . . . . 75 LEU QD1 . 11502 1 869 . 1 1 79 79 LEU HD13 H 1 0.613 0.020 . . . . . . 75 LEU QD1 . 11502 1 870 . 1 1 79 79 LEU HD21 H 1 0.151 0.020 . . . . . . 75 LEU QD2 . 11502 1 871 . 1 1 79 79 LEU HD22 H 1 0.151 0.020 . . . . . . 75 LEU QD2 . 11502 1 872 . 1 1 79 79 LEU HD23 H 1 0.151 0.020 . . . . . . 75 LEU QD2 . 11502 1 873 . 1 1 79 79 LEU C C 13 176.297 0.300 . . . . . . 75 LEU C . 11502 1 874 . 1 1 79 79 LEU CA C 13 55.790 0.300 . . . . . . 75 LEU CA . 11502 1 875 . 1 1 79 79 LEU CB C 13 41.657 0.300 . . . . . . 75 LEU CB . 11502 1 876 . 1 1 79 79 LEU CG C 13 26.357 0.300 . . . . . . 75 LEU CG . 11502 1 877 . 1 1 79 79 LEU CD1 C 13 26.373 0.300 . . . . . . 75 LEU CD1 . 11502 1 878 . 1 1 79 79 LEU CD2 C 13 23.157 0.300 . . . . . . 75 LEU CD2 . 11502 1 879 . 1 1 79 79 LEU N N 15 130.579 0.20 . . . . . . 75 LEU N . 11502 1 880 . 1 1 80 80 LYS H H 1 8.891 0.020 . . . . . . 76 LYS H . 11502 1 881 . 1 1 80 80 LYS HA H 1 4.285 0.020 . . . . . . 76 LYS HA . 11502 1 882 . 1 1 80 80 LYS HB2 H 1 1.654 0.020 . . . . . . 76 LYS HB2 . 11502 1 883 . 1 1 80 80 LYS HB3 H 1 1.421 0.020 . . . . . . 76 LYS HB3 . 11502 1 884 . 1 1 80 80 LYS HG2 H 1 1.495 0.020 . . . . . . 76 LYS QG . 11502 1 885 . 1 1 80 80 LYS HG3 H 1 1.495 0.020 . . . . . . 76 LYS QG . 11502 1 886 . 1 1 80 80 LYS HD2 H 1 1.325 0.020 . . . . . . 76 LYS QD . 11502 1 887 . 1 1 80 80 LYS HD3 H 1 1.325 0.020 . . . . . . 76 LYS QD . 11502 1 888 . 1 1 80 80 LYS HE2 H 1 2.768 0.020 . . . . . . 76 LYS QE . 11502 1 889 . 1 1 80 80 LYS HE3 H 1 2.768 0.020 . . . . . . 76 LYS QE . 11502 1 890 . 1 1 80 80 LYS C C 13 176.561 0.300 . . . . . . 76 LYS C . 11502 1 891 . 1 1 80 80 LYS CA C 13 55.297 0.300 . . . . . . 76 LYS CA . 11502 1 892 . 1 1 80 80 LYS CB C 13 32.872 0.300 . . . . . . 76 LYS CB . 11502 1 893 . 1 1 80 80 LYS CG C 13 28.085 0.300 . . . . . . 76 LYS CG . 11502 1 894 . 1 1 80 80 LYS CD C 13 24.123 0.300 . . . . . . 76 LYS CD . 11502 1 895 . 1 1 80 80 LYS CE C 13 41.370 0.300 . . . . . . 76 LYS CE . 11502 1 896 . 1 1 80 80 LYS N N 15 128.279 0.20 . . . . . . 76 LYS N . 11502 1 897 . 1 1 81 81 GLY H H 1 7.772 0.020 . . . . . . 77 GLY H . 11502 1 898 . 1 1 81 81 GLY HA2 H 1 3.877 0.020 . . . . . . 77 GLY QA . 11502 1 899 . 1 1 81 81 GLY HA3 H 1 3.877 0.020 . . . . . . 77 GLY QA . 11502 1 900 . 1 1 81 81 GLY C C 13 172.217 0.300 . . . . . . 77 GLY C . 11502 1 901 . 1 1 81 81 GLY CA C 13 45.344 0.300 . . . . . . 77 GLY CA . 11502 1 902 . 1 1 81 81 GLY N N 15 107.957 0.20 . . . . . . 77 GLY N . 11502 1 903 . 1 1 82 82 MET H H 1 8.240 0.020 . . . . . . 78 MET H . 11502 1 904 . 1 1 82 82 MET HA H 1 4.732 0.020 . . . . . . 78 MET HA . 11502 1 905 . 1 1 82 82 MET HB2 H 1 1.995 0.020 . . . . . . 78 MET HB2 . 11502 1 906 . 1 1 82 82 MET HB3 H 1 1.838 0.020 . . . . . . 78 MET HB3 . 11502 1 907 . 1 1 82 82 MET HG2 H 1 2.420 0.020 . . . . . . 78 MET HG2 . 11502 1 908 . 1 1 82 82 MET HG3 H 1 2.356 0.020 . . . . . . 78 MET HG3 . 11502 1 909 . 1 1 82 82 MET HE1 H 1 1.959 0.020 . . . . . . 78 MET QE . 11502 1 910 . 1 1 82 82 MET HE2 H 1 1.959 0.020 . . . . . . 78 MET QE . 11502 1 911 . 1 1 82 82 MET HE3 H 1 1.959 0.020 . . . . . . 78 MET QE . 11502 1 912 . 1 1 82 82 MET C C 13 176.223 0.300 . . . . . . 78 MET C . 11502 1 913 . 1 1 82 82 MET CA C 13 53.781 0.300 . . . . . . 78 MET CA . 11502 1 914 . 1 1 82 82 MET CB C 13 33.969 0.300 . . . . . . 78 MET CB . 11502 1 915 . 1 1 82 82 MET CG C 13 31.706 0.300 . . . . . . 78 MET CG . 11502 1 916 . 1 1 82 82 MET CE C 13 16.653 0.300 . . . . . . 78 MET CE . 11502 1 917 . 1 1 82 82 MET N N 15 118.811 0.20 . . . . . . 78 MET N . 11502 1 918 . 1 1 83 83 GLY H H 1 8.507 0.020 . . . . . . 79 GLY H . 11502 1 919 . 1 1 83 83 GLY HA2 H 1 3.982 0.020 . . . . . . 79 GLY HA2 . 11502 1 920 . 1 1 83 83 GLY HA3 H 1 3.857 0.020 . . . . . . 79 GLY HA3 . 11502 1 921 . 1 1 83 83 GLY C C 13 173.951 0.300 . . . . . . 79 GLY C . 11502 1 922 . 1 1 83 83 GLY CA C 13 45.233 0.300 . . . . . . 79 GLY CA . 11502 1 923 . 1 1 83 83 GLY N N 15 110.476 0.20 . . . . . . 79 GLY N . 11502 1 924 . 1 1 84 84 SER H H 1 8.351 0.020 . . . . . . 80 SER H . 11502 1 925 . 1 1 84 84 SER HA H 1 4.413 0.020 . . . . . . 80 SER HA . 11502 1 926 . 1 1 84 84 SER HB2 H 1 3.823 0.020 . . . . . . 80 SER HB2 . 11502 1 927 . 1 1 84 84 SER HB3 H 1 3.755 0.020 . . . . . . 80 SER HB3 . 11502 1 928 . 1 1 84 84 SER C C 13 175.257 0.300 . . . . . . 80 SER C . 11502 1 929 . 1 1 84 84 SER CA C 13 58.360 0.300 . . . . . . 80 SER CA . 11502 1 930 . 1 1 84 84 SER CB C 13 63.949 0.300 . . . . . . 80 SER CB . 11502 1 931 . 1 1 84 84 SER N N 15 115.683 0.20 . . . . . . 80 SER N . 11502 1 932 . 1 1 85 85 GLY H H 1 8.476 0.020 . . . . . . 81 GLY H . 11502 1 933 . 1 1 85 85 GLY HA2 H 1 3.850 0.020 . . . . . . 81 GLY QA . 11502 1 934 . 1 1 85 85 GLY HA3 H 1 3.850 0.020 . . . . . . 81 GLY QA . 11502 1 935 . 1 1 85 85 GLY C C 13 173.951 0.300 . . . . . . 81 GLY C . 11502 1 936 . 1 1 85 85 GLY CA C 13 45.245 0.300 . . . . . . 81 GLY CA . 11502 1 937 . 1 1 85 85 GLY N N 15 110.929 0.20 . . . . . . 81 GLY N . 11502 1 938 . 1 1 86 86 GLN H H 1 8.137 0.020 . . . . . . 82 GLN H . 11502 1 939 . 1 1 86 86 GLN HA H 1 4.207 0.020 . . . . . . 82 GLN HA . 11502 1 940 . 1 1 86 86 GLN HB2 H 1 1.836 0.020 . . . . . . 82 GLN HB2 . 11502 1 941 . 1 1 86 86 GLN HB3 H 1 1.952 0.020 . . . . . . 82 GLN HB3 . 11502 1 942 . 1 1 86 86 GLN HG2 H 1 2.206 0.020 . . . . . . 82 GLN QG . 11502 1 943 . 1 1 86 86 GLN HG3 H 1 2.206 0.020 . . . . . . 82 GLN QG . 11502 1 944 . 1 1 86 86 GLN HE21 H 1 7.452 0.020 . . . . . . 82 GLN HE21 . 11502 1 945 . 1 1 86 86 GLN C C 13 175.849 0.300 . . . . . . 82 GLN C . 11502 1 946 . 1 1 86 86 GLN CA C 13 55.513 0.300 . . . . . . 82 GLN CA . 11502 1 947 . 1 1 86 86 GLN CB C 13 29.536 0.300 . . . . . . 82 GLN CB . 11502 1 948 . 1 1 86 86 GLN CG C 13 33.623 0.300 . . . . . . 82 GLN CG . 11502 1 949 . 1 1 86 86 GLN N N 15 119.529 0.20 . . . . . . 82 GLN N . 11502 1 950 . 1 1 86 86 GLN NE2 N 15 112.301 0.20 . . . . . . 82 GLN NE2 . 11502 1 951 . 1 1 87 87 LEU H H 1 8.223 0.020 . . . . . . 83 LEU H . 11502 1 952 . 1 1 87 87 LEU HA H 1 4.218 0.020 . . . . . . 83 LEU HA . 11502 1 953 . 1 1 87 87 LEU HB2 H 1 1.525 0.020 . . . . . . 83 LEU HB2 . 11502 1 954 . 1 1 87 87 LEU HB3 H 1 1.458 0.020 . . . . . . 83 LEU HB3 . 11502 1 955 . 1 1 87 87 LEU HG H 1 1.494 0.020 . . . . . . 83 LEU HG . 11502 1 956 . 1 1 87 87 LEU HD11 H 1 0.793 0.020 . . . . . . 83 LEU QD1 . 11502 1 957 . 1 1 87 87 LEU HD12 H 1 0.793 0.020 . . . . . . 83 LEU QD1 . 11502 1 958 . 1 1 87 87 LEU HD13 H 1 0.793 0.020 . . . . . . 83 LEU QD1 . 11502 1 959 . 1 1 87 87 LEU HD21 H 1 0.745 0.020 . . . . . . 83 LEU QD2 . 11502 1 960 . 1 1 87 87 LEU HD22 H 1 0.745 0.020 . . . . . . 83 LEU QD2 . 11502 1 961 . 1 1 87 87 LEU HD23 H 1 0.745 0.020 . . . . . . 83 LEU QD2 . 11502 1 962 . 1 1 87 87 LEU C C 13 177.059 0.300 . . . . . . 83 LEU C . 11502 1 963 . 1 1 87 87 LEU CA C 13 55.092 0.300 . . . . . . 83 LEU CA . 11502 1 964 . 1 1 87 87 LEU CB C 13 42.207 0.300 . . . . . . 83 LEU CB . 11502 1 965 . 1 1 87 87 LEU CG C 13 26.949 0.300 . . . . . . 83 LEU CG . 11502 1 966 . 1 1 87 87 LEU CD1 C 13 24.340 0.300 . . . . . . 83 LEU CD1 . 11502 1 967 . 1 1 87 87 LEU CD2 C 13 23.613 0.300 . . . . . . 83 LEU CD2 . 11502 1 968 . 1 1 87 87 LEU N N 15 123.317 0.20 . . . . . . 83 LEU N . 11502 1 969 . 1 1 88 88 GLN H H 1 8.273 0.020 . . . . . . 84 GLN H . 11502 1 970 . 1 1 88 88 GLN HA H 1 4.235 0.020 . . . . . . 84 GLN HA . 11502 1 971 . 1 1 88 88 GLN HB2 H 1 1.844 0.020 . . . . . . 84 GLN QB . 11502 1 972 . 1 1 88 88 GLN HB3 H 1 1.844 0.020 . . . . . . 84 GLN QB . 11502 1 973 . 1 1 88 88 GLN HG2 H 1 2.237 0.020 . . . . . . 84 GLN HG2 . 11502 1 974 . 1 1 88 88 GLN HG3 H 1 2.000 0.020 . . . . . . 84 GLN HG3 . 11502 1 975 . 1 1 88 88 GLN C C 13 174.697 0.300 . . . . . . 84 GLN C . 11502 1 976 . 1 1 88 88 GLN CA C 13 55.511 0.300 . . . . . . 84 GLN CA . 11502 1 977 . 1 1 88 88 GLN CB C 13 29.436 0.300 . . . . . . 84 GLN CB . 11502 1 978 . 1 1 88 88 GLN CG C 13 33.389 0.300 . . . . . . 84 GLN CG . 11502 1 979 . 1 1 88 88 GLN N N 15 121.306 0.20 . . . . . . 84 GLN N . 11502 1 980 . 1 1 89 89 ASN H H 1 7.967 0.020 . . . . . . 85 ASN H . 11502 1 981 . 1 1 89 89 ASN HA H 1 4.346 0.020 . . . . . . 85 ASN HA . 11502 1 982 . 1 1 89 89 ASN HB2 H 1 2.631 0.020 . . . . . . 85 ASN HB2 . 11502 1 983 . 1 1 89 89 ASN HB3 H 1 2.539 0.020 . . . . . . 85 ASN HB3 . 11502 1 984 . 1 1 89 89 ASN C C 13 179.524 0.300 . . . . . . 85 ASN C . 11502 1 985 . 1 1 89 89 ASN CA C 13 54.609 0.300 . . . . . . 85 ASN CA . 11502 1 986 . 1 1 89 89 ASN CB C 13 40.117 0.300 . . . . . . 85 ASN CB . 11502 1 987 . 1 1 89 89 ASN N N 15 125.714 0.20 . . . . . . 85 ASN N . 11502 1 stop_ save_