data_51599 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51599 _Entry.Title ; hCEACAM1-Ig1-LBP4 Ala and Val methyl chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-28 _Entry.Accession_date 2022-08-28 _Entry.Last_release_date 2022-08-29 _Entry.Original_release_date 2022-08-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Chemical shift assignments of alanine and valine methyls using ASSIGN_SLP software to match experimental and predicted chemical shifts, NOEs, PREs and PCSs. ; _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.ORCID _Entry_author.Entry_ID 1 Robert Williams . V. . . 51599 2 Monique Rogals . J. . . 51599 3 Alexander Eletsky . . . . 51599 4 Chin Huang . . . . 51599 5 Laura Morris . C. . . 51599 6 Kelley Moremen . W. . . 51599 7 James Prestegard . H. . . 51599 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Complex Carbohydrate Research Center, University of Georgia' . 51599 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51599 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 51599 '1H chemical shifts' 81 51599 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-12-07 2022-08-28 update BMRB 'update entry citation' 51599 1 . . 2022-09-30 2022-08-28 original author 'original release' 51599 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51599 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36442299 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; AssignSLP_GUI, a software tool exploiting AI for NMR resonance assignment of sparsely labeled proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mag. Res.' _Citation.Journal_name_full 'Journal of magnetic resonance (San Diego, Calif. : 1997)' _Citation.Journal_volume 345 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1096-0856 _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 107336 _Citation.Page_last 107336 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Robert Williams . V. . . 51599 1 2 Monique Rogals . J. . . 51599 1 3 Alexander Eletsky . . . . 51599 1 4 Chin Huang . . . . 51599 1 5 Laura Morris . C. . . 51599 1 6 Kelley Moremen . W. . . 51599 1 7 James Prestegard . H. . . 51599 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51599 _Assembly.ID 1 _Assembly.Name hCEACAM1-Ig1-LBP4 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 hCEACAM1-Ig1-LBP4 1 $entity_1 . . yes native no no . . . 51599 1 2 Lu3+ 2 $entity_LU . . no native no no . . . 51599 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 55 55 SG . 1 . 1 CYS 70 70 SG . . . . . . . . . . . . 51599 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51599 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSGGAQLTTESMPFNVAEGK EVLLLVHNLPQQLFGYSWYK GERVDGNRQIVGYACADTNN DGAYEGDELCQATPGPANSG RETIYPNASLLIQNVTQNDT GFYTLQVIKSDLVNEEATGQ FHVY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-124 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 51599 1 2 . SER . 51599 1 3 . GLY . 51599 1 4 . GLY . 51599 1 5 . ALA . 51599 1 6 . GLN . 51599 1 7 . LEU . 51599 1 8 . THR . 51599 1 9 . THR . 51599 1 10 . GLU . 51599 1 11 . SER . 51599 1 12 . MET . 51599 1 13 . PRO . 51599 1 14 . PHE . 51599 1 15 . ASN . 51599 1 16 . VAL . 51599 1 17 . ALA . 51599 1 18 . GLU . 51599 1 19 . GLY . 51599 1 20 . LYS . 51599 1 21 . GLU . 51599 1 22 . VAL . 51599 1 23 . LEU . 51599 1 24 . LEU . 51599 1 25 . LEU . 51599 1 26 . VAL . 51599 1 27 . HIS . 51599 1 28 . ASN . 51599 1 29 . LEU . 51599 1 30 . PRO . 51599 1 31 . GLN . 51599 1 32 . GLN . 51599 1 33 . LEU . 51599 1 34 . PHE . 51599 1 35 . GLY . 51599 1 36 . TYR . 51599 1 37 . SER . 51599 1 38 . TRP . 51599 1 39 . TYR . 51599 1 40 . LYS . 51599 1 41 . GLY . 51599 1 42 . GLU . 51599 1 43 . ARG . 51599 1 44 . VAL . 51599 1 45 . ASP . 51599 1 46 . GLY . 51599 1 47 . ASN . 51599 1 48 . ARG . 51599 1 49 . GLN . 51599 1 50 . ILE . 51599 1 51 . VAL . 51599 1 52 . GLY . 51599 1 53 . TYR . 51599 1 54 . ALA . 51599 1 55 . CYS . 51599 1 56 . ALA . 51599 1 57 . ASP . 51599 1 58 . THR . 51599 1 59 . ASN . 51599 1 60 . ASN . 51599 1 61 . ASP . 51599 1 62 . GLY . 51599 1 63 . ALA . 51599 1 64 . TYR . 51599 1 65 . GLU . 51599 1 66 . GLY . 51599 1 67 . ASP . 51599 1 68 . GLU . 51599 1 69 . LEU . 51599 1 70 . CYS . 51599 1 71 . GLN . 51599 1 72 . ALA . 51599 1 73 . THR . 51599 1 74 . PRO . 51599 1 75 . GLY . 51599 1 76 . PRO . 51599 1 77 . ALA . 51599 1 78 . ASN . 51599 1 79 . SER . 51599 1 80 . GLY . 51599 1 81 . ARG . 51599 1 82 . GLU . 51599 1 83 . THR . 51599 1 84 . ILE . 51599 1 85 . TYR . 51599 1 86 . PRO . 51599 1 87 . ASN . 51599 1 88 . ALA . 51599 1 89 . SER . 51599 1 90 . LEU . 51599 1 91 . LEU . 51599 1 92 . ILE . 51599 1 93 . GLN . 51599 1 94 . ASN . 51599 1 95 . VAL . 51599 1 96 . THR . 51599 1 97 . GLN . 51599 1 98 . ASN . 51599 1 99 . ASP . 51599 1 100 . THR . 51599 1 101 . GLY . 51599 1 102 . PHE . 51599 1 103 . TYR . 51599 1 104 . THR . 51599 1 105 . LEU . 51599 1 106 . GLN . 51599 1 107 . VAL . 51599 1 108 . ILE . 51599 1 109 . LYS . 51599 1 110 . SER . 51599 1 111 . ASP . 51599 1 112 . LEU . 51599 1 113 . VAL . 51599 1 114 . ASN . 51599 1 115 . GLU . 51599 1 116 . GLU . 51599 1 117 . ALA . 51599 1 118 . THR . 51599 1 119 . GLY . 51599 1 120 . GLN . 51599 1 121 . PHE . 51599 1 122 . HIS . 51599 1 123 . VAL . 51599 1 124 . TYR . 51599 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 51599 1 . SER 2 2 51599 1 . GLY 3 3 51599 1 . GLY 4 4 51599 1 . ALA 5 5 51599 1 . GLN 6 6 51599 1 . LEU 7 7 51599 1 . THR 8 8 51599 1 . THR 9 9 51599 1 . GLU 10 10 51599 1 . SER 11 11 51599 1 . MET 12 12 51599 1 . PRO 13 13 51599 1 . PHE 14 14 51599 1 . ASN 15 15 51599 1 . VAL 16 16 51599 1 . ALA 17 17 51599 1 . GLU 18 18 51599 1 . GLY 19 19 51599 1 . LYS 20 20 51599 1 . GLU 21 21 51599 1 . VAL 22 22 51599 1 . LEU 23 23 51599 1 . LEU 24 24 51599 1 . LEU 25 25 51599 1 . VAL 26 26 51599 1 . HIS 27 27 51599 1 . ASN 28 28 51599 1 . LEU 29 29 51599 1 . PRO 30 30 51599 1 . GLN 31 31 51599 1 . GLN 32 32 51599 1 . LEU 33 33 51599 1 . PHE 34 34 51599 1 . GLY 35 35 51599 1 . TYR 36 36 51599 1 . SER 37 37 51599 1 . TRP 38 38 51599 1 . TYR 39 39 51599 1 . LYS 40 40 51599 1 . GLY 41 41 51599 1 . GLU 42 42 51599 1 . ARG 43 43 51599 1 . VAL 44 44 51599 1 . ASP 45 45 51599 1 . GLY 46 46 51599 1 . ASN 47 47 51599 1 . ARG 48 48 51599 1 . GLN 49 49 51599 1 . ILE 50 50 51599 1 . VAL 51 51 51599 1 . GLY 52 52 51599 1 . TYR 53 53 51599 1 . ALA 54 54 51599 1 . CYS 55 55 51599 1 . ALA 56 56 51599 1 . ASP 57 57 51599 1 . THR 58 58 51599 1 . ASN 59 59 51599 1 . ASN 60 60 51599 1 . ASP 61 61 51599 1 . GLY 62 62 51599 1 . ALA 63 63 51599 1 . TYR 64 64 51599 1 . GLU 65 65 51599 1 . GLY 66 66 51599 1 . ASP 67 67 51599 1 . GLU 68 68 51599 1 . LEU 69 69 51599 1 . CYS 70 70 51599 1 . GLN 71 71 51599 1 . ALA 72 72 51599 1 . THR 73 73 51599 1 . PRO 74 74 51599 1 . GLY 75 75 51599 1 . PRO 76 76 51599 1 . ALA 77 77 51599 1 . ASN 78 78 51599 1 . SER 79 79 51599 1 . GLY 80 80 51599 1 . ARG 81 81 51599 1 . GLU 82 82 51599 1 . THR 83 83 51599 1 . ILE 84 84 51599 1 . TYR 85 85 51599 1 . PRO 86 86 51599 1 . ASN 87 87 51599 1 . ALA 88 88 51599 1 . SER 89 89 51599 1 . LEU 90 90 51599 1 . LEU 91 91 51599 1 . ILE 92 92 51599 1 . GLN 93 93 51599 1 . ASN 94 94 51599 1 . VAL 95 95 51599 1 . THR 96 96 51599 1 . GLN 97 97 51599 1 . ASN 98 98 51599 1 . ASP 99 99 51599 1 . THR 100 100 51599 1 . GLY 101 101 51599 1 . PHE 102 102 51599 1 . TYR 103 103 51599 1 . THR 104 104 51599 1 . LEU 105 105 51599 1 . GLN 106 106 51599 1 . VAL 107 107 51599 1 . ILE 108 108 51599 1 . LYS 109 109 51599 1 . SER 110 110 51599 1 . ASP 111 111 51599 1 . LEU 112 112 51599 1 . VAL 113 113 51599 1 . ASN 114 114 51599 1 . GLU 115 115 51599 1 . GLU 116 116 51599 1 . ALA 117 117 51599 1 . THR 118 118 51599 1 . GLY 119 119 51599 1 . GLN 120 120 51599 1 . PHE 121 121 51599 1 . HIS 122 122 51599 1 . VAL 123 123 51599 1 . TYR 124 124 51599 1 stop_ save_ save_entity_LU _Entity.Sf_category entity _Entity.Sf_framecode entity_LU _Entity.Entry_ID 51599 _Entity.ID 2 _Entity.BMRB_code LU _Entity.Name entity_LU _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 LU _Entity.Nonpolymer_comp_label $chem_comp_LU _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 174.967 _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 'LUTETIUM (III) ION' BMRB 51599 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'LUTETIUM (III) ION' BMRB 51599 2 LU 'Three letter code' 51599 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 LU $chem_comp_LU 51599 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51599 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51599 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51599 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' HEK293 . . . . . . . . DNA . . pGEn2 . . . 51599 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LU _Chem_comp.Entry_ID 51599 _Chem_comp.ID LU _Chem_comp.Provenance PDB _Chem_comp.Name 'LUTETIUM (III) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LU _Chem_comp.PDB_code LU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LU _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Lu/q+3 _Chem_comp.Mon_nstd_flag no _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 LU _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Lu _Chem_comp.Formula_weight 174.967 _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 InChI=1S/Lu/q+3 InChI InChI 1.03 51599 LU PSDMOPINLDTFSZ-UHFFFAOYSA-N InChIKey InChI 1.03 51599 LU [Lu+3] SMILES ACDLabs 10.04 51599 LU [Lu+3] SMILES CACTVS 3.341 51599 LU [Lu+3] SMILES 'OpenEye OEToolkits' 1.5.0 51599 LU [Lu+3] SMILES_CANONICAL CACTVS 3.341 51599 LU [Lu+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51599 LU 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 lutetium 'SYSTEMATIC NAME' ACDLabs 10.04 51599 LU 'lutetium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51599 LU 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 LU LU LU LU . LU . . N 3 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51599 LU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51599 _Sample.ID 1 _Sample.Name hCEACAM-Ig1-LBP4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 hCEACAM1-Ig1-LBP4 '[CG1-Val, CG2-Val 90% 13C; CB-Ala 45% 13C]' . . 1 $entity_1 . . 300 . . uM . . . . 51599 1 2 Luticium 'natural abundance' . . . . . . 300 . . uM . . . . 51599 1 3 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 51599 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51599 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 51599 1 6 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51599 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51599 _Sample_condition_list.ID 1 _Sample_condition_list.Name Lu3+ _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' 125 . mM 51599 1 pH 7.4 . pH 51599 1 pressure 1 . atm 51599 1 temperature 298 . K 51599 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51599 _Software.ID 1 _Software.Type . _Software.Name ASSIGN_SLP_GUI _Software.Version 2.4.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51599 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51599 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE NEO 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51599 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-1H HSQC (13C-deteected)' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51599 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51599 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0.0 internal direct 1 . . . . . 51599 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 51599 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51599 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name hCEACAM1-Ig1-LBP4 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-1H HSQC (13C-deteected)' . . . 51599 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51599 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ALA HB1 H 1 1.33 . . 5 . . . . . 5 ALA HB1 . 51599 1 2 . 1 . 1 5 5 ALA HB2 H 1 1.33 . . 5 . . . . . 5 ALA HB2 . 51599 1 3 . 1 . 1 5 5 ALA HB3 H 1 1.33 . . 5 . . . . . 5 ALA HB3 . 51599 1 4 . 1 . 1 5 5 ALA CB C 13 18.9 . . 5 . . . . . 5 ALA CB . 51599 1 5 . 1 . 1 16 16 VAL HG11 H 1 0.6 . . 5 . . . . . 16 VAL HG11 . 51599 1 6 . 1 . 1 16 16 VAL HG12 H 1 0.6 . . 5 . . . . . 16 VAL HG12 . 51599 1 7 . 1 . 1 16 16 VAL HG13 H 1 0.6 . . 5 . . . . . 16 VAL HG13 . 51599 1 8 . 1 . 1 16 16 VAL HG21 H 1 0.94 . . 5 . . . . . 16 VAL HG21 . 51599 1 9 . 1 . 1 16 16 VAL HG22 H 1 0.94 . . 5 . . . . . 16 VAL HG22 . 51599 1 10 . 1 . 1 16 16 VAL HG23 H 1 0.94 . . 5 . . . . . 16 VAL HG23 . 51599 1 11 . 1 . 1 16 16 VAL CG1 C 13 22 . . 5 . . . . . 16 VAL CG1 . 51599 1 12 . 1 . 1 16 16 VAL CG2 C 13 20.9 . . 5 . . . . . 16 VAL CG2 . 51599 1 13 . 1 . 1 17 17 ALA HB1 H 1 1.09 . . 5 . . . . . 17 ALA HB1 . 51599 1 14 . 1 . 1 17 17 ALA HB2 H 1 1.09 . . 5 . . . . . 17 ALA HB2 . 51599 1 15 . 1 . 1 17 17 ALA HB3 H 1 1.09 . . 5 . . . . . 17 ALA HB3 . 51599 1 16 . 1 . 1 17 17 ALA CB C 13 18.5 . . 5 . . . . . 17 ALA CB . 51599 1 17 . 1 . 1 22 22 VAL HG11 H 1 0.18 . . 2 . . . . . 22 VAL HG11 . 51599 1 18 . 1 . 1 22 22 VAL HG12 H 1 0.18 . . 2 . . . . . 22 VAL HG12 . 51599 1 19 . 1 . 1 22 22 VAL HG13 H 1 0.18 . . 2 . . . . . 22 VAL HG13 . 51599 1 20 . 1 . 1 22 22 VAL HG21 H 1 -0.32 . . 2 . . . . . 22 VAL HG21 . 51599 1 21 . 1 . 1 22 22 VAL HG22 H 1 -0.32 . . 2 . . . . . 22 VAL HG22 . 51599 1 22 . 1 . 1 22 22 VAL HG23 H 1 -0.32 . . 2 . . . . . 22 VAL HG23 . 51599 1 23 . 1 . 1 22 22 VAL CG1 C 13 21.1 . . 2 . . . . . 22 VAL CG1 . 51599 1 24 . 1 . 1 22 22 VAL CG2 C 13 18.2 . . 2 . . . . . 22 VAL CG2 . 51599 1 25 . 1 . 1 26 26 VAL HG11 H 1 0.62 . . 1 . . . . . 26 VAL HG11 . 51599 1 26 . 1 . 1 26 26 VAL HG12 H 1 0.62 . . 1 . . . . . 26 VAL HG12 . 51599 1 27 . 1 . 1 26 26 VAL HG13 H 1 0.62 . . 1 . . . . . 26 VAL HG13 . 51599 1 28 . 1 . 1 26 26 VAL HG21 H 1 1 . . 1 . . . . . 26 VAL HG21 . 51599 1 29 . 1 . 1 26 26 VAL HG22 H 1 1 . . 1 . . . . . 26 VAL HG22 . 51599 1 30 . 1 . 1 26 26 VAL HG23 H 1 1 . . 1 . . . . . 26 VAL HG23 . 51599 1 31 . 1 . 1 26 26 VAL CG1 C 13 22.3 . . 1 . . . . . 26 VAL CG1 . 51599 1 32 . 1 . 1 26 26 VAL CG2 C 13 23.3 . . 1 . . . . . 26 VAL CG2 . 51599 1 33 . 1 . 1 44 44 VAL HG11 H 1 0.31 . . 1 . . . . . 44 VAL HG11 . 51599 1 34 . 1 . 1 44 44 VAL HG12 H 1 0.31 . . 1 . . . . . 44 VAL HG12 . 51599 1 35 . 1 . 1 44 44 VAL HG13 H 1 0.31 . . 1 . . . . . 44 VAL HG13 . 51599 1 36 . 1 . 1 44 44 VAL HG21 H 1 0.51 . . 1 . . . . . 44 VAL HG21 . 51599 1 37 . 1 . 1 44 44 VAL HG22 H 1 0.51 . . 1 . . . . . 44 VAL HG22 . 51599 1 38 . 1 . 1 44 44 VAL HG23 H 1 0.51 . . 1 . . . . . 44 VAL HG23 . 51599 1 39 . 1 . 1 44 44 VAL CG1 C 13 19.35 . . 1 . . . . . 44 VAL CG1 . 51599 1 40 . 1 . 1 44 44 VAL CG2 C 13 20.9 . . 1 . . . . . 44 VAL CG2 . 51599 1 41 . 1 . 1 51 51 VAL HG11 H 1 0.95 . . 1 . . . . . 51 VAL HG11 . 51599 1 42 . 1 . 1 51 51 VAL HG12 H 1 0.95 . . 1 . . . . . 51 VAL HG12 . 51599 1 43 . 1 . 1 51 51 VAL HG13 H 1 0.95 . . 1 . . . . . 51 VAL HG13 . 51599 1 44 . 1 . 1 51 51 VAL HG21 H 1 0.86 . . 1 . . . . . 51 VAL HG21 . 51599 1 45 . 1 . 1 51 51 VAL HG22 H 1 0.86 . . 1 . . . . . 51 VAL HG22 . 51599 1 46 . 1 . 1 51 51 VAL HG23 H 1 0.86 . . 1 . . . . . 51 VAL HG23 . 51599 1 47 . 1 . 1 51 51 VAL CG1 C 13 21.7 . . 1 . . . . . 51 VAL CG1 . 51599 1 48 . 1 . 1 51 51 VAL CG2 C 13 21.8 . . 1 . . . . . 51 VAL CG2 . 51599 1 49 . 1 . 1 54 54 ALA HB1 H 1 1.26 . . 1 . . . . . 54 ALA HB1 . 51599 1 50 . 1 . 1 54 54 ALA HB2 H 1 1.26 . . 1 . . . . . 54 ALA HB2 . 51599 1 51 . 1 . 1 54 54 ALA HB3 H 1 1.26 . . 1 . . . . . 54 ALA HB3 . 51599 1 52 . 1 . 1 54 54 ALA CB C 13 21.9 . . 1 . . . . . 54 ALA CB . 51599 1 53 . 1 . 1 56 56 ALA HB1 H 1 1.36 . . 1 . . . . . 56 ALA HB1 . 51599 1 54 . 1 . 1 56 56 ALA HB2 H 1 1.36 . . 1 . . . . . 56 ALA HB2 . 51599 1 55 . 1 . 1 56 56 ALA HB3 H 1 1.36 . . 1 . . . . . 56 ALA HB3 . 51599 1 56 . 1 . 1 56 56 ALA CB C 13 20 . . 1 . . . . . 56 ALA CB . 51599 1 57 . 1 . 1 63 63 ALA HB1 H 1 1.26 . . 1 . . . . . 63 ALA HB1 . 51599 1 58 . 1 . 1 63 63 ALA HB2 H 1 1.26 . . 1 . . . . . 63 ALA HB2 . 51599 1 59 . 1 . 1 63 63 ALA HB3 H 1 1.26 . . 1 . . . . . 63 ALA HB3 . 51599 1 60 . 1 . 1 63 63 ALA CB C 13 22.2 . . 1 . . . . . 63 ALA CB . 51599 1 61 . 1 . 1 72 72 ALA HB1 H 1 1.41 . . 1 . . . . . 72 ALA HB1 . 51599 1 62 . 1 . 1 72 72 ALA HB2 H 1 1.41 . . 1 . . . . . 72 ALA HB2 . 51599 1 63 . 1 . 1 72 72 ALA HB3 H 1 1.41 . . 1 . . . . . 72 ALA HB3 . 51599 1 64 . 1 . 1 72 72 ALA CB C 13 20.1 . . 1 . . . . . 72 ALA CB . 51599 1 65 . 1 . 1 77 77 ALA HB1 H 1 1.17 . . 1 . . . . . 77 ALA HB1 . 51599 1 66 . 1 . 1 77 77 ALA HB2 H 1 1.17 . . 1 . . . . . 77 ALA HB2 . 51599 1 67 . 1 . 1 77 77 ALA HB3 H 1 1.17 . . 1 . . . . . 77 ALA HB3 . 51599 1 68 . 1 . 1 77 77 ALA CB C 13 18.1 . . 1 . . . . . 77 ALA CB . 51599 1 69 . 1 . 1 88 88 ALA HB1 H 1 0.84 . . 1 . . . . . 88 ALA HB1 . 51599 1 70 . 1 . 1 88 88 ALA HB2 H 1 0.84 . . 1 . . . . . 88 ALA HB2 . 51599 1 71 . 1 . 1 88 88 ALA HB3 H 1 0.84 . . 1 . . . . . 88 ALA HB3 . 51599 1 72 . 1 . 1 88 88 ALA CB C 13 16.7 . . 1 . . . . . 88 ALA CB . 51599 1 73 . 1 . 1 95 95 VAL HG11 H 1 0.63 . . 5 . . . . . 95 VAL HG11 . 51599 1 74 . 1 . 1 95 95 VAL HG12 H 1 0.63 . . 5 . . . . . 95 VAL HG12 . 51599 1 75 . 1 . 1 95 95 VAL HG13 H 1 0.63 . . 5 . . . . . 95 VAL HG13 . 51599 1 76 . 1 . 1 95 95 VAL HG21 H 1 0.65 . . 5 . . . . . 95 VAL HG21 . 51599 1 77 . 1 . 1 95 95 VAL HG22 H 1 0.65 . . 5 . . . . . 95 VAL HG22 . 51599 1 78 . 1 . 1 95 95 VAL HG23 H 1 0.65 . . 5 . . . . . 95 VAL HG23 . 51599 1 79 . 1 . 1 95 95 VAL CG1 C 13 21.4 . . 5 . . . . . 95 VAL CG1 . 51599 1 80 . 1 . 1 95 95 VAL CG2 C 13 21.7 . . 5 . . . . . 95 VAL CG2 . 51599 1 81 . 1 . 1 107 107 VAL HG11 H 1 0.95 . . 1 . . . . . 107 VAL HG11 . 51599 1 82 . 1 . 1 107 107 VAL HG12 H 1 0.95 . . 1 . . . . . 107 VAL HG12 . 51599 1 83 . 1 . 1 107 107 VAL HG13 H 1 0.95 . . 1 . . . . . 107 VAL HG13 . 51599 1 84 . 1 . 1 107 107 VAL HG21 H 1 1 . . 1 . . . . . 107 VAL HG21 . 51599 1 85 . 1 . 1 107 107 VAL HG22 H 1 1 . . 1 . . . . . 107 VAL HG22 . 51599 1 86 . 1 . 1 107 107 VAL HG23 H 1 1 . . 1 . . . . . 107 VAL HG23 . 51599 1 87 . 1 . 1 107 107 VAL CG1 C 13 20.1 . . 1 . . . . . 107 VAL CG1 . 51599 1 88 . 1 . 1 107 107 VAL CG2 C 13 21.2 . . 1 . . . . . 107 VAL CG2 . 51599 1 89 . 1 . 1 113 113 VAL HG11 H 1 0.99 . . 1 . . . . . 113 VAL HG11 . 51599 1 90 . 1 . 1 113 113 VAL HG12 H 1 0.99 . . 1 . . . . . 113 VAL HG12 . 51599 1 91 . 1 . 1 113 113 VAL HG13 H 1 0.99 . . 1 . . . . . 113 VAL HG13 . 51599 1 92 . 1 . 1 113 113 VAL HG21 H 1 0.88 . . 1 . . . . . 113 VAL HG21 . 51599 1 93 . 1 . 1 113 113 VAL HG22 H 1 0.88 . . 1 . . . . . 113 VAL HG22 . 51599 1 94 . 1 . 1 113 113 VAL HG23 H 1 0.88 . . 1 . . . . . 113 VAL HG23 . 51599 1 95 . 1 . 1 113 113 VAL CG1 C 13 21.1 . . 1 . . . . . 113 VAL CG1 . 51599 1 96 . 1 . 1 113 113 VAL CG2 C 13 21.9 . . 1 . . . . . 113 VAL CG2 . 51599 1 97 . 1 . 1 117 117 ALA HB1 H 1 1.26 . . 1 . . . . . 117 ALA HB1 . 51599 1 98 . 1 . 1 117 117 ALA HB2 H 1 1.26 . . 1 . . . . . 117 ALA HB2 . 51599 1 99 . 1 . 1 117 117 ALA HB3 H 1 1.26 . . 1 . . . . . 117 ALA HB3 . 51599 1 100 . 1 . 1 117 117 ALA CB C 13 22.9 . . 1 . . . . . 117 ALA CB . 51599 1 101 . 1 . 1 123 123 VAL HG11 H 1 0.6 . . 5 . . . . . 123 VAL HG11 . 51599 1 102 . 1 . 1 123 123 VAL HG12 H 1 0.6 . . 5 . . . . . 123 VAL HG12 . 51599 1 103 . 1 . 1 123 123 VAL HG13 H 1 0.6 . . 5 . . . . . 123 VAL HG13 . 51599 1 104 . 1 . 1 123 123 VAL HG21 H 1 0.94 . . 5 . . . . . 123 VAL HG21 . 51599 1 105 . 1 . 1 123 123 VAL HG22 H 1 0.94 . . 5 . . . . . 123 VAL HG22 . 51599 1 106 . 1 . 1 123 123 VAL HG23 H 1 0.94 . . 5 . . . . . 123 VAL HG23 . 51599 1 107 . 1 . 1 123 123 VAL CG1 C 13 20.5 . . 5 . . . . . 123 VAL CG1 . 51599 1 108 . 1 . 1 123 123 VAL CG2 C 13 21.1 . . 5 . . . . . 123 VAL CG2 . 51599 1 stop_ save_