data_53402 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53402 _Entry.Title ; Resonance Assignments for 13C-Ala/Val-Methyl Labeled glycosylated CEACAM1-Ig1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-22 _Entry.Accession_date 2025-10-22 _Entry.Last_release_date 2025-10-22 _Entry.Original_release_date 2025-10-22 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Assigned 1H/13C chemical shifts for protein and glycan components of CEACAM1-Ig1, as well as 1H-13C RDC and PCS data used to derive those assignments. ; _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 Alexander Eletsky . . . 0000-0002-1291-4315 53402 2 Chin Huang . . . . 53402 3 Yinglong Miao . . . . 53402 4 Kelley Moremen . W. . . 53402 5 Laura Morris . C. . . 53402 6 James Prestegard . H. . 0000-0002-1602-4790 53402 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Prestegard Group, University of Georgia' . 53402 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 2 53402 assigned_chemical_shifts 1 53402 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 53402 '1H chemical shifts' 93 53402 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 . . 2025-12-20 . original BMRB . 53402 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID SP P13688 'Sequence variant P13688-1' 53402 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53402 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Preferences for N-glycans at the Surface of CEACAM1-Ig1 ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'ACS ChemBio' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Eletsky . . . . 53402 1 2 Chin Huang . . . . 53402 1 3 Yinglong Miao . . . . 53402 1 4 Kelley Moremen . W. . . 53402 1 5 Laura Morris . C. . . 53402 1 6 James Prestegard . H. . . 53402 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Structure Determination, Glycans, Glycoprotein, NMR, Molecular Dynamics' 53402 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53402 _Assembly.ID 1 _Assembly.Name CEACAM1-Ig1 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 17144 _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 CEACAM1_protein 1 $entity_1 . . yes native no no . . . 53402 1 2 M5_glycan_N104 2 $entity_2 . . yes native no no . . . 53402 1 3 M5_glycan_N111 3 $entity_3 . . yes native no no . . . 53402 1 4 M5_glycan_N114 4 $entity_4 . . yes native no no . . . 53402 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 . . . . . . . . . . . . 53402 1 2 covalent single . 1 . 1 ASN 87 87 ND2 . 2 . 2 NAG 1 1 NAG . . . . . . . . . . . . 53402 1 3 covalent single . 1 . 1 ASN 94 94 ND2 . 3 . 3 NAG 1 1 NAG . . . . . . . . . . . . 53402 1 4 covalent single . 1 . 1 ASN 98 98 ND2 . 4 . 4 NAG 1 1 NAG . . . . . . . . . . . . 53402 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53402 _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 . _Entity.Polymer_author_seq_details ; Residues 1-4 represent the scar segment of a non-native affinity tag. Residues 55-70 (CADTNNDGAYEGDELC) constitute a non-native lanthanide-binding loop, that replaces residues 84-87 (IGTQ) in the original sequence. ; _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 'N-terminal Ig-like domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13492.81 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P13688 . 'Cell adhesion molecule CEACAM1' . . . . . . . . . . . . . . 53402 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 . GLY . 53402 1 2 . SER . 53402 1 3 . GLY . 53402 1 4 . GLY . 53402 1 5 . ALA . 53402 1 6 . GLN . 53402 1 7 . LEU . 53402 1 8 . THR . 53402 1 9 . THR . 53402 1 10 . GLU . 53402 1 11 . SER . 53402 1 12 . MET . 53402 1 13 . PRO . 53402 1 14 . PHE . 53402 1 15 . ASN . 53402 1 16 . VAL . 53402 1 17 . ALA . 53402 1 18 . GLU . 53402 1 19 . GLY . 53402 1 20 . LYS . 53402 1 21 . GLU . 53402 1 22 . VAL . 53402 1 23 . LEU . 53402 1 24 . LEU . 53402 1 25 . LEU . 53402 1 26 . VAL . 53402 1 27 . HIS . 53402 1 28 . ASN . 53402 1 29 . LEU . 53402 1 30 . PRO . 53402 1 31 . GLN . 53402 1 32 . GLN . 53402 1 33 . LEU . 53402 1 34 . PHE . 53402 1 35 . GLY . 53402 1 36 . TYR . 53402 1 37 . SER . 53402 1 38 . TRP . 53402 1 39 . TYR . 53402 1 40 . LYS . 53402 1 41 . GLY . 53402 1 42 . GLU . 53402 1 43 . ARG . 53402 1 44 . VAL . 53402 1 45 . ASP . 53402 1 46 . GLY . 53402 1 47 . ASN . 53402 1 48 . ARG . 53402 1 49 . GLN . 53402 1 50 . ILE . 53402 1 51 . VAL . 53402 1 52 . GLY . 53402 1 53 . TYR . 53402 1 54 . ALA . 53402 1 55 . CYS . 53402 1 56 . ALA . 53402 1 57 . ASP . 53402 1 58 . THR . 53402 1 59 . ASN . 53402 1 60 . ASN . 53402 1 61 . ASP . 53402 1 62 . GLY . 53402 1 63 . ALA . 53402 1 64 . TYR . 53402 1 65 . GLU . 53402 1 66 . GLY . 53402 1 67 . ASP . 53402 1 68 . GLU . 53402 1 69 . LEU . 53402 1 70 . CYS . 53402 1 71 . GLN . 53402 1 72 . ALA . 53402 1 73 . THR . 53402 1 74 . PRO . 53402 1 75 . GLY . 53402 1 76 . PRO . 53402 1 77 . ALA . 53402 1 78 . ASN . 53402 1 79 . SER . 53402 1 80 . GLY . 53402 1 81 . ARG . 53402 1 82 . GLU . 53402 1 83 . THR . 53402 1 84 . ILE . 53402 1 85 . TYR . 53402 1 86 . PRO . 53402 1 87 . ASN . 53402 1 88 . ALA . 53402 1 89 . SER . 53402 1 90 . LEU . 53402 1 91 . LEU . 53402 1 92 . ILE . 53402 1 93 . GLN . 53402 1 94 . ASN . 53402 1 95 . VAL . 53402 1 96 . THR . 53402 1 97 . GLN . 53402 1 98 . ASN . 53402 1 99 . ASP . 53402 1 100 . THR . 53402 1 101 . GLY . 53402 1 102 . PHE . 53402 1 103 . TYR . 53402 1 104 . THR . 53402 1 105 . LEU . 53402 1 106 . GLN . 53402 1 107 . VAL . 53402 1 108 . ILE . 53402 1 109 . LYS . 53402 1 110 . SER . 53402 1 111 . ASP . 53402 1 112 . LEU . 53402 1 113 . VAL . 53402 1 114 . ASN . 53402 1 115 . GLU . 53402 1 116 . GLU . 53402 1 117 . ALA . 53402 1 118 . THR . 53402 1 119 . GLY . 53402 1 120 . GLN . 53402 1 121 . PHE . 53402 1 122 . HIS . 53402 1 123 . VAL . 53402 1 124 . TYR . 53402 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 53402 1 . SER 2 2 53402 1 . GLY 3 3 53402 1 . GLY 4 4 53402 1 . ALA 5 5 53402 1 . GLN 6 6 53402 1 . LEU 7 7 53402 1 . THR 8 8 53402 1 . THR 9 9 53402 1 . GLU 10 10 53402 1 . SER 11 11 53402 1 . MET 12 12 53402 1 . PRO 13 13 53402 1 . PHE 14 14 53402 1 . ASN 15 15 53402 1 . VAL 16 16 53402 1 . ALA 17 17 53402 1 . GLU 18 18 53402 1 . GLY 19 19 53402 1 . LYS 20 20 53402 1 . GLU 21 21 53402 1 . VAL 22 22 53402 1 . LEU 23 23 53402 1 . LEU 24 24 53402 1 . LEU 25 25 53402 1 . VAL 26 26 53402 1 . HIS 27 27 53402 1 . ASN 28 28 53402 1 . LEU 29 29 53402 1 . PRO 30 30 53402 1 . GLN 31 31 53402 1 . GLN 32 32 53402 1 . LEU 33 33 53402 1 . PHE 34 34 53402 1 . GLY 35 35 53402 1 . TYR 36 36 53402 1 . SER 37 37 53402 1 . TRP 38 38 53402 1 . TYR 39 39 53402 1 . LYS 40 40 53402 1 . GLY 41 41 53402 1 . GLU 42 42 53402 1 . ARG 43 43 53402 1 . VAL 44 44 53402 1 . ASP 45 45 53402 1 . GLY 46 46 53402 1 . ASN 47 47 53402 1 . ARG 48 48 53402 1 . GLN 49 49 53402 1 . ILE 50 50 53402 1 . VAL 51 51 53402 1 . GLY 52 52 53402 1 . TYR 53 53 53402 1 . ALA 54 54 53402 1 . CYS 55 55 53402 1 . ALA 56 56 53402 1 . ASP 57 57 53402 1 . THR 58 58 53402 1 . ASN 59 59 53402 1 . ASN 60 60 53402 1 . ASP 61 61 53402 1 . GLY 62 62 53402 1 . ALA 63 63 53402 1 . TYR 64 64 53402 1 . GLU 65 65 53402 1 . GLY 66 66 53402 1 . ASP 67 67 53402 1 . GLU 68 68 53402 1 . LEU 69 69 53402 1 . CYS 70 70 53402 1 . GLN 71 71 53402 1 . ALA 72 72 53402 1 . THR 73 73 53402 1 . PRO 74 74 53402 1 . GLY 75 75 53402 1 . PRO 76 76 53402 1 . ALA 77 77 53402 1 . ASN 78 78 53402 1 . SER 79 79 53402 1 . GLY 80 80 53402 1 . ARG 81 81 53402 1 . GLU 82 82 53402 1 . THR 83 83 53402 1 . ILE 84 84 53402 1 . TYR 85 85 53402 1 . PRO 86 86 53402 1 . ASN 87 87 53402 1 . ALA 88 88 53402 1 . SER 89 89 53402 1 . LEU 90 90 53402 1 . LEU 91 91 53402 1 . ILE 92 92 53402 1 . GLN 93 93 53402 1 . ASN 94 94 53402 1 . VAL 95 95 53402 1 . THR 96 96 53402 1 . GLN 97 97 53402 1 . ASN 98 98 53402 1 . ASP 99 99 53402 1 . THR 100 100 53402 1 . GLY 101 101 53402 1 . PHE 102 102 53402 1 . TYR 103 103 53402 1 . THR 104 104 53402 1 . LEU 105 105 53402 1 . GLN 106 106 53402 1 . VAL 107 107 53402 1 . ILE 108 108 53402 1 . LYS 109 109 53402 1 . SER 110 110 53402 1 . ASP 111 111 53402 1 . LEU 112 112 53402 1 . VAL 113 113 53402 1 . ASN 114 114 53402 1 . GLU 115 115 53402 1 . GLU 116 116 53402 1 . ALA 117 117 53402 1 . THR 118 118 53402 1 . GLY 119 119 53402 1 . GLN 120 120 53402 1 . PHE 121 121 53402 1 . HIS 122 122 53402 1 . VAL 123 123 53402 1 . TYR 124 124 53402 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53402 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1,NAG 2,NAG 3,BMA 4,MAN 5,MAN 6,MAN 7,MAN ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1235.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Man5GlcNAc2 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc ; _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 . NAG . 53402 2 2 . NAG . 53402 2 3 . BMA . 53402 2 4 . MAN . 53402 2 5 . MAN . 53402 2 6 . MAN . 53402 2 7 . MAN . 53402 2 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 . NAG 1 1 53402 2 . NAG 2 2 53402 2 . BMA 3 3 53402 2 . MAN 4 4 53402 2 . MAN 5 5 53402 2 . MAN 6 6 53402 2 . MAN 7 7 53402 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 53402 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1,NAG 2,NAG 3,BMA 4,MAN 5,MAN 6,MAN 7,MAN ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1235.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Man5GlcNAc2 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc ; _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 . NAG . 53402 3 2 . NAG . 53402 3 3 . BMA . 53402 3 4 . MAN . 53402 3 5 . MAN . 53402 3 6 . MAN . 53402 3 7 . MAN . 53402 3 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 . NAG 1 1 53402 3 . NAG 2 2 53402 3 . BMA 3 3 53402 3 . MAN 4 4 53402 3 . MAN 5 5 53402 3 . MAN 6 6 53402 3 . MAN 7 7 53402 3 stop_ save_ save_entity_4 _Entity.Sf_category entity _Entity.Sf_framecode entity_4 _Entity.Entry_ID 53402 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name entity_4 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1,NAG 2,NAG 3,BMA 4,MAN 5,MAN 6,MAN 7,MAN ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1235.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Man5GlcNAc2 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc ; _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 . NAG . 53402 4 2 . NAG . 53402 4 3 . BMA . 53402 4 4 . MAN . 53402 4 5 . MAN . 53402 4 6 . MAN . 53402 4 7 . MAN . 53402 4 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 . NAG 1 1 53402 4 . NAG 2 2 53402 4 . BMA 3 3 53402 4 . MAN 4 4 53402 4 . MAN 5 5 53402 4 . MAN 6 6 53402 4 . MAN 7 7 53402 4 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 53402 _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 . . . . . . . . . . . CEACAM1 . 53402 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 53402 _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' 'Homo sapiens' . . . Homo sapiens HEK293S . . plasmid . . pGEn2 . . . 53402 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 53402 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _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 NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 53402 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 53402 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 53402 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 53402 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 53402 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 53402 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 53402 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 53402 NAG DGlcpNAcb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 53402 NAG GlcNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 53402 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 53402 NAG N-acetyl-b-D-glucopyranosamine 'COMMON NAME' GMML 1.0 53402 NAG b-D-GlcpNAc 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 53402 NAG stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 53402 NAG 'CARBOHYDRATE ISOMER' D PDB . 53402 NAG 'CARBOHYDRATE RING' pyranose PDB . 53402 NAG 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 C1 C1 C1 C1 . C . . R 0 . . . 1 N N . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 53402 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 53402 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 53402 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 53402 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 53402 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 53402 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 53402 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 53402 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 53402 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 53402 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 53402 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 53402 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 53402 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 53402 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 53402 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 53402 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 53402 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 53402 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 53402 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 53402 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 53402 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 53402 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 53402 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 53402 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 N N . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 53402 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 53402 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 53402 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 53402 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 53402 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 53402 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 N N 1 . 53402 NAG 2 . SING C1 O1 N N 2 . 53402 NAG 3 . SING C1 O5 N N 3 . 53402 NAG 4 . SING C1 H1 N N 4 . 53402 NAG 5 . SING C2 C3 N N 5 . 53402 NAG 6 . SING C2 N2 N N 6 . 53402 NAG 7 . SING C2 H2 N N 7 . 53402 NAG 8 . SING C3 C4 N N 8 . 53402 NAG 9 . SING C3 O3 N N 9 . 53402 NAG 10 . SING C3 H3 N N 10 . 53402 NAG 11 . SING C4 C5 N N 11 . 53402 NAG 12 . SING C4 O4 N N 12 . 53402 NAG 13 . SING C4 H4 N N 13 . 53402 NAG 14 . SING C5 C6 N N 14 . 53402 NAG 15 . SING C5 O5 N N 15 . 53402 NAG 16 . SING C5 H5 N N 16 . 53402 NAG 17 . SING C6 O6 N N 17 . 53402 NAG 18 . SING C6 H61 N N 18 . 53402 NAG 19 . SING C6 H62 N N 19 . 53402 NAG 20 . SING C7 C8 N N 20 . 53402 NAG 21 . SING C7 N2 N N 21 . 53402 NAG 22 . DOUB C7 O7 N N 22 . 53402 NAG 23 . SING C8 H81 N N 23 . 53402 NAG 24 . SING C8 H82 N N 24 . 53402 NAG 25 . SING C8 H83 N N 25 . 53402 NAG 26 . SING N2 HN2 N N 26 . 53402 NAG 27 . SING O1 HO1 N N 27 . 53402 NAG 28 . SING O3 HO3 N N 28 . 53402 NAG 29 . SING O4 HO4 N N 29 . 53402 NAG 30 . SING O6 HO6 N N 30 . 53402 NAG stop_ save_ save_chem_comp_MAN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAN _Chem_comp.Entry_ID 53402 _Chem_comp.ID MAN _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-D-MANNOSE _Chem_comp.Type 'D-SACCHARIDE, ALPHA LINKING' _Chem_comp.BMRB_code MAN _Chem_comp.PDB_code MAN _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 MAN _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1GPZ _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 53402 MAN C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53402 MAN InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 InChI InChI 1.03 53402 MAN OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 53402 MAN OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 53402 MAN OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 53402 MAN WQZGKKKJIJFFOK-PQMKYFCFSA-N InChIKey InChI 1.03 53402 MAN 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 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53402 MAN DManpa 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 53402 MAN Man 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 53402 MAN a-D-Manp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 53402 MAN a-D-mannopyranose 'COMMON NAME' GMML 1.0 53402 MAN alpha-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 53402 MAN stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' alpha PDB . 53402 MAN 'CARBOHYDRATE ISOMER' D PDB . 53402 MAN 'CARBOHYDRATE RING' pyranose PDB . 53402 MAN 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 C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . 99.738 . -29.415 . 24.222 . -1.692 -0.156 -0.316 1 . 53402 MAN C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . 101.239 . -29.305 . 24.564 . -0.878 0.091 -1.588 2 . 53402 MAN C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . 102.016 . -28.461 . 23.551 . 0.535 -0.467 -1.391 3 . 53402 MAN C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 101.699 . -28.940 . 22.129 . 1.126 0.134 -0.111 4 . 53402 MAN C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 100.197 . -28.798 . 21.881 . 0.160 -0.117 1.048 5 . 53402 MAN C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 99.829 . -29.254 . 20.463 . 0.757 0.448 2.339 6 . 53402 MAN O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 99.000 . -28.349 . 24.713 . -1.735 -1.558 -0.046 7 . 53402 MAN O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 101.809 . -30.606 . 24.635 . -0.808 1.494 -1.845 8 . 53402 MAN O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 103.406 . -28.578 . 23.812 . 1.350 -0.113 -2.511 9 . 53402 MAN O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 102.419 . -28.180 . 21.167 . 2.384 -0.482 0.170 10 . 53402 MAN O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 99.454 . -29.636 . 22.812 . -1.087 0.520 0.784 11 . 53402 MAN O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 98.821 . -28.437 . 19.876 . -0.142 0.211 3.423 12 . 53402 MAN H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 99.408 . -30.340 . 24.750 . -2.707 0.216 -0.457 13 . 53402 MAN H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 101.314 . -28.790 . 25.550 . -1.354 -0.410 -2.430 14 . 53402 MAN H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 101.716 . -27.391 . 23.643 . 0.491 -1.552 -1.300 15 . 53402 MAN H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 102.004 . -30.007 . 22.028 . 1.267 1.207 -0.244 16 . 53402 MAN H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 99.938 . -27.722 . 22.018 . 0.002 -1.189 1.162 17 . 53402 MAN H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 100.731 . -29.309 . 19.811 . 0.915 1.521 2.226 18 . 53402 MAN H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 99.533 . -30.329 . 20.450 . 1.710 -0.039 2.543 19 . 53402 MAN HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 98.076 . -28.416 . 24.502 . -2.260 -1.672 0.757 20 . 53402 MAN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . 102.732 . -30.538 . 24.845 . -1.717 1.804 -1.955 21 . 53402 MAN HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 103.888 . -28.054 . 23.183 . 0.934 -0.501 -3.293 22 . 53402 MAN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 102.222 . -28.476 . 20.286 . 2.958 -0.305 -0.587 23 . 53402 MAN HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 98.593 . -28.719 . 18.998 . 0.270 0.582 4.215 24 . 53402 MAN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 N N 1 . 53402 MAN 2 . SING C1 O1 N N 2 . 53402 MAN 3 . SING C1 O5 N N 3 . 53402 MAN 4 . SING C1 H1 N N 4 . 53402 MAN 5 . SING C2 C3 N N 5 . 53402 MAN 6 . SING C2 O2 N N 6 . 53402 MAN 7 . SING C2 H2 N N 7 . 53402 MAN 8 . SING C3 C4 N N 8 . 53402 MAN 9 . SING C3 O3 N N 9 . 53402 MAN 10 . SING C3 H3 N N 10 . 53402 MAN 11 . SING C4 C5 N N 11 . 53402 MAN 12 . SING C4 O4 N N 12 . 53402 MAN 13 . SING C4 H4 N N 13 . 53402 MAN 14 . SING C5 C6 N N 14 . 53402 MAN 15 . SING C5 O5 N N 15 . 53402 MAN 16 . SING C5 H5 N N 16 . 53402 MAN 17 . SING C6 O6 N N 17 . 53402 MAN 18 . SING C6 H61 N N 18 . 53402 MAN 19 . SING C6 H62 N N 19 . 53402 MAN 20 . SING O1 HO1 N N 20 . 53402 MAN 21 . SING O2 HO2 N N 21 . 53402 MAN 22 . SING O3 HO3 N N 22 . 53402 MAN 23 . SING O4 HO4 N N 23 . 53402 MAN 24 . SING O6 HO6 N N 24 . 53402 MAN stop_ save_ save_chem_comp_BMA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BMA _Chem_comp.Entry_ID 53402 _Chem_comp.ID BMA _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-MANNOSE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code BMA _Chem_comp.PDB_code BMA _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 BMA _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1CF5 _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 53402 BMA C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53402 BMA InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 InChI InChI 1.03 53402 BMA OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 53402 BMA OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 53402 BMA OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 53402 BMA WQZGKKKJIJFFOK-RWOPYEJCSA-N InChIKey InChI 1.03 53402 BMA 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 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53402 BMA DManpb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 53402 BMA Man 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 53402 BMA b-D-Manp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 53402 BMA b-D-mannopyranose 'COMMON NAME' GMML 1.0 53402 BMA beta-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 53402 BMA stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 53402 BMA 'CARBOHYDRATE ISOMER' D PDB . 53402 BMA 'CARBOHYDRATE RING' pyranose PDB . 53402 BMA 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 C1 C1 C1 C1 . C . . R 0 . . . 1 N N . . . . 27.913 . -0.014 . -0.918 . -1.442 -0.578 -0.504 1 . 53402 BMA C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . 28.289 . 1.181 . -0.018 . -0.493 -0.194 -1.642 2 . 53402 BMA C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . 29.844 . 1.264 . -0.063 . 0.945 -0.515 -1.223 3 . 53402 BMA C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 30.565 . -0.137 . -0.527 . 1.227 0.168 0.119 4 . 53402 BMA C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 29.687 . -1.504 . -0.194 . 0.149 -0.244 1.124 5 . 53402 BMA C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 29.877 . -2.207 . 1.231 . 0.442 0.405 2.478 6 . 53402 BMA O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 26.518 . -0.013 . -1.109 . -2.789 -0.311 -0.899 7 . 53402 BMA O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 27.730 . 1.125 . 1.374 . -0.614 1.202 -1.915 8 . 53402 BMA O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 30.418 . 1.690 . 1.173 . 1.853 -0.027 -2.213 9 . 53402 BMA O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 30.854 . -0.128 . -1.954 . 2.510 -0.235 0.601 10 . 53402 BMA O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 28.253 . -1.252 . -0.293 . -1.130 0.181 0.661 11 . 53402 BMA O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 30.472 . -3.557 . 1.147 . -0.561 0.018 3.419 12 . 53402 BMA H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 28.466 . 0.085 . -1.880 . -1.333 -1.640 -0.284 13 . 53402 BMA H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 27.818 . 2.114 . -0.405 . -0.748 -0.763 -2.537 14 . 53402 BMA H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 30.043 . 2.037 . -0.841 . 1.063 -1.593 -1.118 15 . 53402 BMA H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 31.501 . -0.179 . 0.077 . 1.211 1.250 -0.011 16 . 53402 BMA H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 30.101 . -2.195 . -0.964 . 0.152 -1.328 1.234 17 . 53402 BMA H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 30.469 . -1.556 . 1.916 . 0.439 1.489 2.369 18 . 53402 BMA H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 28.912 . -2.234 . 1.789 . 1.418 0.078 2.835 19 . 53402 BMA HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 26.286 . -0.749 . -1.663 . -3.354 -0.570 -0.159 20 . 53402 BMA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . 27.961 . 1.861 . 1.928 . -1.534 1.360 -2.167 21 . 53402 BMA HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 31.366 . 1.740 . 1.145 . 1.630 -0.474 -3.041 22 . 53402 BMA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 31.271 . -0.938 . -2.222 . 3.157 0.035 -0.064 23 . 53402 BMA HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 30.584 . -3.974 . 1.992 . -0.340 0.447 4.256 24 . 53402 BMA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 N N 1 . 53402 BMA 2 . SING C1 O1 N N 2 . 53402 BMA 3 . SING C1 O5 N N 3 . 53402 BMA 4 . SING C1 H1 N N 4 . 53402 BMA 5 . SING C2 C3 N N 5 . 53402 BMA 6 . SING C2 O2 N N 6 . 53402 BMA 7 . SING C2 H2 N N 7 . 53402 BMA 8 . SING C3 C4 N N 8 . 53402 BMA 9 . SING C3 O3 N N 9 . 53402 BMA 10 . SING C3 H3 N N 10 . 53402 BMA 11 . SING C4 C5 N N 11 . 53402 BMA 12 . SING C4 O4 N N 12 . 53402 BMA 13 . SING C4 H4 N N 13 . 53402 BMA 14 . SING C5 C6 N N 14 . 53402 BMA 15 . SING C5 O5 N N 15 . 53402 BMA 16 . SING C5 H5 N N 16 . 53402 BMA 17 . SING C6 O6 N N 17 . 53402 BMA 18 . SING C6 H61 N N 18 . 53402 BMA 19 . SING C6 H62 N N 19 . 53402 BMA 20 . SING O1 HO1 N N 20 . 53402 BMA 21 . SING O2 HO2 N N 21 . 53402 BMA 22 . SING O3 HO3 N N 22 . 53402 BMA 23 . SING O4 HO4 N N 23 . 53402 BMA 24 . SING O6 HO6 N N 24 . 53402 BMA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53402 _Sample.ID 1 _Sample.Name CEACAM1-Ig1-Lu _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Reference diamagnetic sample in complex with Lutetium(III)' _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 CEACAM1-Ig1 '[U-100% 13CG-Val; U-50% 13CB-Ala; U-50% 13C1-NAG,MAN; U-50% 13C8-NAG]' . . 1 $entity_1 . . 300 . . uM . . . . 53402 1 2 LuCl3 'natural abundance' . . . . . . 300 . . uM . . . . 53402 1 3 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 53402 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53402 1 5 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 53402 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53402 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53402 _Sample.ID 2 _Sample.Name CEACAM1-Ig1-Tm _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Paramagnetic sample in complex with Thulium(III)' _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 CEACAM1-Ig1 '[U-100% 13CG-Val; U-50% 13CB-Ala; U-50% 13C1-NAG,MAN; U-50% 13C8-NAG]' . . 1 $entity_1 . . 300 . . uM . . . . 53402 2 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 53402 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53402 2 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 53402 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53402 2 6 TmCl3 'natural abundance' . . . . . . 300 . . uM . . . . 53402 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53402 _Sample.ID 3 _Sample.Name CEACAM1-Ig1-Tb _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Paramagnetic sample in complex with Terbium(III)' _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 CEACAM1-Ig1 '[U-100% 13CG-Val; U-50% 13CB-Ala; U-50% 13C1-NAG,MAN; U-50% 13C8-NAG]' . . 1 $entity_1 . . 300 . . uM . . . . 53402 3 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 53402 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53402 3 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 53402 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53402 3 6 TbCl3 'natural abundance' . . . . . . 300 . . uM . . . . 53402 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 53402 _Sample_condition_list.ID 1 _Sample_condition_list.Name 298K_pH7_4 _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' 100 . mM 53402 1 pH 7.4 . pH 53402 1 pressure 1 . atm 53402 1 temperature 298 . K 53402 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53402 _Software.ID 1 _Software.Type . _Software.Name AssignSLP _Software.Version 2.8 _Software.DOI . _Software.Details 'modified for simultaneous use of RDC and PCS data from field-induced alignment of a paramagnetic tag' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53402 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53402 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53402 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53402 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53402 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53402 _Software.ID 4 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53402 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 53402 _Software.ID 5 _Software.Type . _Software.Name MATLAB _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53402 5 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 53402 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details '5mm cryogenic TXO probe, optimized for 13C/15N detection' _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 53402 _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 SCT-HETCOR' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C-detected 2D semi-constant time HETCOR, for PCS measurement' 53402 1 2 '3D J-mod 13C CT-HETCOR' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C-detected pseudo-3D J-modulated constant-time HETCOR, for RDC measurement' 53402 1 3 '2D 13C SCT-HETCOR' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C-detected 2D semi-constant time HETCOR, for PCS measurement' 53402 1 4 '3D J-mod 13C CT-HETCOR' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C-detected pseudo-3D J-modulated constant-time HETCOR, for RDC measurement' 53402 1 5 '2D 13C SCT-HETCOR' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C-detected 2D semi-constant time HETCOR, for PCS measurement' 53402 1 6 '3D J-mod 13C CT-HETCOR' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C-detected pseudo-3D J-modulated constant-time HETCOR, for RDC measurement' 53402 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 13C SCT-HETCOR' CEACAM1N_Me2Val_C1Glc_LuCl3_SCT_HETCOR2D.zip . 'NMR experiment directory' . . 53402 1 2 '3D J-mod 13C CT-HETCOR' CEACAM1N_Me2Val_C1Glc_LuCl3_JMOD_CT_HETCOR3D.zip . 'NMR experiment directory' . . 53402 1 3 '2D 13C SCT-HETCOR' CEACAM1N_Me2Val_C1Glc_TmCl3_SCT_HETCOR2D.zip . 'NMR experiment directory' . . 53402 1 4 '3D J-mod 13C CT-HETCOR' CEACAM1N_Me2Val_C1Glc_TmCl3_JMOD_CT_HETCOR3D.zip . 'NMR experiment directory' . . 53402 1 5 '2D 13C SCT-HETCOR' CEACAM1N_Me2Val_C1Glc_TbCl3_SCT_HETCOR2D.zip . 'NMR experiment directory' . . 53402 1 6 '3D J-mod 13C CT-HETCOR' CEACAM1N_Me2Val_C1Glc_TbCl3_JMOD_CT_HETCOR3D.zip . 'NMR experiment directory' . . 53402 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53402 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Connecticut' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 53402 _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 protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 53402 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 53402 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 53402 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CEACAM1-Ig1_Lu _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 SCT-HETCOR' . . . 53402 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 . . 53402 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 . . 1 . . . . . 5 ALA HB1 . 53402 1 2 . 1 . 1 5 5 ALA HB2 H 1 1.33 . . 1 . . . . . 5 ALA HB1 . 53402 1 3 . 1 . 1 5 5 ALA HB3 H 1 1.33 . . 1 . . . . . 5 ALA HB1 . 53402 1 4 . 1 . 1 5 5 ALA CB C 13 19.20 . . 1 . . . . . 5 ALA CB . 53402 1 5 . 1 . 1 16 16 VAL HG11 H 1 0.94 . . 5 1 . . . . 16 VAL HG1 . 53402 1 6 . 1 . 1 16 16 VAL HG12 H 1 0.94 . . 5 1 . . . . 16 VAL HG1 . 53402 1 7 . 1 . 1 16 16 VAL HG13 H 1 0.94 . . 5 1 . . . . 16 VAL HG1 . 53402 1 8 . 1 . 1 16 16 VAL HG21 H 1 0.65 . . 5 1 . . . . 16 VAL HG2 . 53402 1 9 . 1 . 1 16 16 VAL HG22 H 1 0.65 . . 5 1 . . . . 16 VAL HG2 . 53402 1 10 . 1 . 1 16 16 VAL HG23 H 1 0.65 . . 5 1 . . . . 16 VAL HG2 . 53402 1 11 . 1 . 1 16 16 VAL CG1 C 13 21.40 . . 5 1 . . . . 16 VAL CG1 . 53402 1 12 . 1 . 1 16 16 VAL CG2 C 13 22.00 . . 5 1 . . . . 16 VAL CG2 . 53402 1 13 . 1 . 1 17 17 ALA HB1 H 1 1.09 . . 1 . . . . . 17 ALA HB1 . 53402 1 14 . 1 . 1 17 17 ALA HB2 H 1 1.09 . . 1 . . . . . 17 ALA HB1 . 53402 1 15 . 1 . 1 17 17 ALA HB3 H 1 1.09 . . 1 . . . . . 17 ALA HB1 . 53402 1 16 . 1 . 1 17 17 ALA CB C 13 18.80 . . 1 . . . . . 17 ALA CB . 53402 1 17 . 1 . 1 22 22 VAL HG11 H 1 0.18 . . 1 . . . . . 22 VAL HG1 . 53402 1 18 . 1 . 1 22 22 VAL HG12 H 1 0.18 . . 1 . . . . . 22 VAL HG1 . 53402 1 19 . 1 . 1 22 22 VAL HG13 H 1 0.18 . . 1 . . . . . 22 VAL HG1 . 53402 1 20 . 1 . 1 22 22 VAL HG21 H 1 -0.32 . . 1 . . . . . 22 VAL HG2 . 53402 1 21 . 1 . 1 22 22 VAL HG22 H 1 -0.32 . . 1 . . . . . 22 VAL HG2 . 53402 1 22 . 1 . 1 22 22 VAL HG23 H 1 -0.32 . . 1 . . . . . 22 VAL HG2 . 53402 1 23 . 1 . 1 22 22 VAL CG1 C 13 21.40 . . 1 . . . . . 22 VAL CG1 . 53402 1 24 . 1 . 1 22 22 VAL CG2 C 13 18.50 . . 1 . . . . . 22 VAL CG2 . 53402 1 25 . 1 . 1 26 26 VAL HG11 H 1 0.62 . . 1 . . . . . 26 VAL HG1 . 53402 1 26 . 1 . 1 26 26 VAL HG12 H 1 0.62 . . 1 . . . . . 26 VAL HG1 . 53402 1 27 . 1 . 1 26 26 VAL HG13 H 1 0.62 . . 1 . . . . . 26 VAL HG1 . 53402 1 28 . 1 . 1 26 26 VAL HG21 H 1 1.00 . . 1 . . . . . 26 VAL HG2 . 53402 1 29 . 1 . 1 26 26 VAL HG22 H 1 1.00 . . 1 . . . . . 26 VAL HG2 . 53402 1 30 . 1 . 1 26 26 VAL HG23 H 1 1.00 . . 1 . . . . . 26 VAL HG2 . 53402 1 31 . 1 . 1 26 26 VAL CG1 C 13 22.60 . . 1 . . . . . 26 VAL CG1 . 53402 1 32 . 1 . 1 26 26 VAL CG2 C 13 23.60 . . 1 . . . . . 26 VAL CG2 . 53402 1 33 . 1 . 1 44 44 VAL HG11 H 1 0.51 . . 1 . . . . . 44 VAL HG1 . 53402 1 34 . 1 . 1 44 44 VAL HG12 H 1 0.51 . . 1 . . . . . 44 VAL HG1 . 53402 1 35 . 1 . 1 44 44 VAL HG13 H 1 0.51 . . 1 . . . . . 44 VAL HG1 . 53402 1 36 . 1 . 1 44 44 VAL HG21 H 1 0.31 . . 1 . . . . . 44 VAL HG2 . 53402 1 37 . 1 . 1 44 44 VAL HG22 H 1 0.31 . . 1 . . . . . 44 VAL HG2 . 53402 1 38 . 1 . 1 44 44 VAL HG23 H 1 0.31 . . 1 . . . . . 44 VAL HG2 . 53402 1 39 . 1 . 1 44 44 VAL CG1 C 13 21.20 . . 1 . . . . . 44 VAL CG1 . 53402 1 40 . 1 . 1 44 44 VAL CG2 C 13 19.65 . . 1 . . . . . 44 VAL CG2 . 53402 1 41 . 1 . 1 51 51 VAL HG11 H 1 0.95 . . 2 . . . . . 51 VAL HG1 . 53402 1 42 . 1 . 1 51 51 VAL HG12 H 1 0.95 . . 2 . . . . . 51 VAL HG1 . 53402 1 43 . 1 . 1 51 51 VAL HG13 H 1 0.95 . . 2 . . . . . 51 VAL HG1 . 53402 1 44 . 1 . 1 51 51 VAL HG21 H 1 1.00 . . 2 . . . . . 51 VAL HG2 . 53402 1 45 . 1 . 1 51 51 VAL HG22 H 1 1.00 . . 2 . . . . . 51 VAL HG2 . 53402 1 46 . 1 . 1 51 51 VAL HG23 H 1 1.00 . . 2 . . . . . 51 VAL HG2 . 53402 1 47 . 1 . 1 51 51 VAL CG1 C 13 22.00 . . 2 . . . . . 51 VAL CG1 . 53402 1 48 . 1 . 1 51 51 VAL CG2 C 13 21.50 . . 2 . . . . . 51 VAL CG2 . 53402 1 49 . 1 . 1 54 54 ALA HB1 H 1 1.26 . . 1 . . . . . 54 ALA HB1 . 53402 1 50 . 1 . 1 54 54 ALA HB2 H 1 1.26 . . 1 . . . . . 54 ALA HB1 . 53402 1 51 . 1 . 1 54 54 ALA HB3 H 1 1.26 . . 1 . . . . . 54 ALA HB1 . 53402 1 52 . 1 . 1 54 54 ALA CB C 13 22.50 . . 1 . . . . . 54 ALA CB . 53402 1 53 . 1 . 1 56 56 ALA HB1 H 1 1.36 . . 1 . . . . . 56 ALA HB1 . 53402 1 54 . 1 . 1 56 56 ALA HB2 H 1 1.36 . . 1 . . . . . 56 ALA HB1 . 53402 1 55 . 1 . 1 56 56 ALA HB3 H 1 1.36 . . 1 . . . . . 56 ALA HB1 . 53402 1 56 . 1 . 1 56 56 ALA CB C 13 20.30 . . 1 . . . . . 56 ALA CB . 53402 1 57 . 1 . 1 63 63 ALA HB1 H 1 1.26 . . 1 . . . . . 63 ALA HB1 . 53402 1 58 . 1 . 1 63 63 ALA HB2 H 1 1.26 . . 1 . . . . . 63 ALA HB1 . 53402 1 59 . 1 . 1 63 63 ALA HB3 H 1 1.26 . . 1 . . . . . 63 ALA HB1 . 53402 1 60 . 1 . 1 63 63 ALA CB C 13 22.20 . . 1 . . . . . 63 ALA CB . 53402 1 61 . 1 . 1 72 72 ALA HB1 H 1 1.41 . . 1 . . . . . 72 ALA HB1 . 53402 1 62 . 1 . 1 72 72 ALA HB2 H 1 1.41 . . 1 . . . . . 72 ALA HB1 . 53402 1 63 . 1 . 1 72 72 ALA HB3 H 1 1.41 . . 1 . . . . . 72 ALA HB1 . 53402 1 64 . 1 . 1 72 72 ALA CB C 13 20.40 . . 1 . . . . . 72 ALA CB . 53402 1 65 . 1 . 1 77 77 ALA HB1 H 1 1.17 . . 1 . . . . . 77 ALA HB1 . 53402 1 66 . 1 . 1 77 77 ALA HB2 H 1 1.17 . . 1 . . . . . 77 ALA HB1 . 53402 1 67 . 1 . 1 77 77 ALA HB3 H 1 1.17 . . 1 . . . . . 77 ALA HB1 . 53402 1 68 . 1 . 1 77 77 ALA CB C 13 18.40 . . 1 . . . . . 77 ALA CB . 53402 1 69 . 1 . 1 88 88 ALA HB1 H 1 0.84 . . 1 . . . . . 88 ALA HB1 . 53402 1 70 . 1 . 1 88 88 ALA HB2 H 1 0.84 . . 1 . . . . . 88 ALA HB1 . 53402 1 71 . 1 . 1 88 88 ALA HB3 H 1 0.84 . . 1 . . . . . 88 ALA HB1 . 53402 1 72 . 1 . 1 88 88 ALA CB C 13 17.00 . . 1 . . . . . 88 ALA CB . 53402 1 73 . 1 . 1 95 95 VAL HG11 H 1 0.63 . . 5 1 . . . . 95 VAL HG1 . 53402 1 74 . 1 . 1 95 95 VAL HG12 H 1 0.63 . . 5 1 . . . . 95 VAL HG1 . 53402 1 75 . 1 . 1 95 95 VAL HG13 H 1 0.63 . . 5 1 . . . . 95 VAL HG1 . 53402 1 76 . 1 . 1 95 95 VAL HG21 H 1 0.60 . . 1 . . . . . 95 VAL HG2 . 53402 1 77 . 1 . 1 95 95 VAL HG22 H 1 0.60 . . 1 . . . . . 95 VAL HG2 . 53402 1 78 . 1 . 1 95 95 VAL HG23 H 1 0.60 . . 1 . . . . . 95 VAL HG2 . 53402 1 79 . 1 . 1 95 95 VAL CG1 C 13 21.70 . . 5 1 . . . . 95 VAL CG1 . 53402 1 80 . 1 . 1 95 95 VAL CG2 C 13 20.80 . . 1 . . . . . 95 VAL CG2 . 53402 1 81 . 1 . 1 107 107 VAL HG11 H 1 0.86 . . 1 . . . . . 107 VAL HG1 . 53402 1 82 . 1 . 1 107 107 VAL HG12 H 1 0.86 . . 1 . . . . . 107 VAL HG1 . 53402 1 83 . 1 . 1 107 107 VAL HG13 H 1 0.86 . . 1 . . . . . 107 VAL HG1 . 53402 1 84 . 1 . 1 107 107 VAL HG21 H 1 0.95 . . 1 . . . . . 107 VAL HG2 . 53402 1 85 . 1 . 1 107 107 VAL HG22 H 1 0.95 . . 1 . . . . . 107 VAL HG2 . 53402 1 86 . 1 . 1 107 107 VAL HG23 H 1 0.95 . . 1 . . . . . 107 VAL HG2 . 53402 1 87 . 1 . 1 107 107 VAL CG1 C 13 22.10 . . 1 . . . . . 107 VAL CG1 . 53402 1 88 . 1 . 1 107 107 VAL CG2 C 13 20.40 . . 1 . . . . . 107 VAL CG2 . 53402 1 89 . 1 . 1 113 113 VAL HG11 H 1 0.99 . . 5 1 . . . . 113 VAL HG1 . 53402 1 90 . 1 . 1 113 113 VAL HG12 H 1 0.99 . . 5 1 . . . . 113 VAL HG1 . 53402 1 91 . 1 . 1 113 113 VAL HG13 H 1 0.99 . . 5 1 . . . . 113 VAL HG1 . 53402 1 92 . 1 . 1 113 113 VAL HG21 H 1 0.88 . . 1 . . . . . 113 VAL HG2 . 53402 1 93 . 1 . 1 113 113 VAL HG22 H 1 0.88 . . 1 . . . . . 113 VAL HG2 . 53402 1 94 . 1 . 1 113 113 VAL HG23 H 1 0.88 . . 1 . . . . . 113 VAL HG2 . 53402 1 95 . 1 . 1 113 113 VAL CG1 C 13 21.40 . . 5 1 . . . . 113 VAL CG1 . 53402 1 96 . 1 . 1 113 113 VAL CG2 C 13 22.20 . . 1 . . . . . 113 VAL CG2 . 53402 1 97 . 1 . 1 117 117 ALA HB1 H 1 1.26 . . 1 . . . . . 117 ALA HB1 . 53402 1 98 . 1 . 1 117 117 ALA HB2 H 1 1.26 . . 1 . . . . . 117 ALA HB1 . 53402 1 99 . 1 . 1 117 117 ALA HB3 H 1 1.26 . . 1 . . . . . 117 ALA HB1 . 53402 1 100 . 1 . 1 117 117 ALA CB C 13 23.20 . . 1 . . . . . 117 ALA CB . 53402 1 101 . 1 . 1 123 123 VAL HG11 H 1 0.67 . . 5 1 . . . . 123 VAL HG1 . 53402 1 102 . 1 . 1 123 123 VAL HG12 H 1 0.67 . . 5 1 . . . . 123 VAL HG1 . 53402 1 103 . 1 . 1 123 123 VAL HG13 H 1 0.67 . . 5 1 . . . . 123 VAL HG1 . 53402 1 104 . 1 . 1 123 123 VAL HG21 H 1 0.71 . . 1 . . . . . 123 VAL HG2 . 53402 1 105 . 1 . 1 123 123 VAL HG22 H 1 0.71 . . 1 . . . . . 123 VAL HG2 . 53402 1 106 . 1 . 1 123 123 VAL HG23 H 1 0.71 . . 1 . . . . . 123 VAL HG2 . 53402 1 107 . 1 . 1 123 123 VAL CG1 C 13 21.20 . . 5 1 . . . . 123 VAL CG1 . 53402 1 108 . 1 . 1 123 123 VAL CG2 C 13 22.30 . . 1 . . . . . 123 VAL CG2 . 53402 1 109 . 2 . 2 1 1 NAG H1 H 1 4.86 . . 1 . . . . . 1 NAG H1 . 53402 1 110 . 2 . 2 1 1 NAG H8 H 1 1.93 . . 5 3 . . . . 1 NAG H8 . 53402 1 111 . 2 . 2 1 1 NAG C1 C 13 80.68 . . 1 . . . . . 1 NAG C1 . 53402 1 112 . 2 . 2 1 1 NAG C8 C 13 25.42 . . 5 3 . . . . 1 NAG C8 . 53402 1 113 . 2 . 2 2 2 NAG H1 H 1 4.62 . . 1 . . . . . 2 NAG H1 . 53402 1 114 . 2 . 2 2 2 NAG H8 H 1 2.06 . . 1 . . . . . 2 NAG H8 . 53402 1 115 . 2 . 2 2 2 NAG C1 C 13 104.11 . . 1 . . . . . 2 NAG C1 . 53402 1 116 . 2 . 2 2 2 NAG C8 C 13 25.07 . . 1 . . . . . 2 NAG C8 . 53402 1 117 . 3 . 3 1 1 NAG H1 H 1 5.03 . . 5 2 . . . . 1 NAG H1 . 53402 1 118 . 3 . 3 1 1 NAG H8 H 1 1.93 . . 1 . . . . . 1 NAG H8 . 53402 1 119 . 3 . 3 1 1 NAG C1 C 13 80.93 . . 5 2 . . . . 1 NAG C1 . 53402 1 120 . 3 . 3 1 1 NAG C8 C 13 25.02 . . 1 . . . . . 1 NAG C8 . 53402 1 121 . 3 . 3 2 2 NAG H1 H 1 4.60 . . 1 . . . . . 2 NAG H1 . 53402 1 122 . 3 . 3 2 2 NAG H8 H 1 2.05 . . 5 3 . . . . 2 NAG H8 . 53402 1 123 . 3 . 3 2 2 NAG C1 C 13 104.01 . . 1 . . . . . 2 NAG C1 . 53402 1 124 . 3 . 3 2 2 NAG C8 C 13 25.07 . . 5 3 . . . . 2 NAG C8 . 53402 1 125 . 4 . 4 1 1 NAG H1 H 1 5.05 . . 5 2 . . . . 1 NAG H1 . 53402 1 126 . 4 . 4 1 1 NAG H8 H 1 1.96 . . 5 3 . . . . 1 NAG H8 . 53402 1 127 . 4 . 4 1 1 NAG C8 C 13 25.02 . . 5 3 . . . . 1 NAG C8 . 53402 1 128 . 4 . 4 1 1 NAG C1 C 13 81.31 . . 5 2 . . . . 1 NAG C1 . 53402 1 129 . 4 . 4 2 2 NAG H1 H 1 4.55 . . 1 . . . . . 2 NAG H1 . 53402 1 130 . 4 . 4 2 2 NAG H8 H 1 2.06 . . 1 . . . . . 2 NAG H8 . 53402 1 131 . 4 . 4 2 2 NAG C1 C 13 103.52 . . 1 . . . . . 2 NAG C1 . 53402 1 132 . 4 . 4 2 2 NAG C8 C 13 25.07 . . 1 . . . . . 2 NAG C8 . 53402 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDCs_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_1 _RDC_list.Entry_ID 53402 _RDC_list.ID 1 _RDC_list.Name CEACAM1-Ig1_Tm_RDC _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 900 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 2 '3D J-mod 13C CT-HETCOR' . . . 53402 1 4 '3D J-mod 13C CT-HETCOR' . . . 53402 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 4 $software_4 . . 53402 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 . . 1 1 17 17 ALA HB H 1 . . 1 1 17 17 ALA CB C 13 . -7.0 . . 3.3 . . . . . . . . . . . 53402 1 2 . . 1 1 22 22 VAL HG1 H 1 . . 1 1 22 22 VAL CG1 C 13 . -3.1 . . 0.9 . . . . . . . . . . . 53402 1 3 . . 1 1 22 22 VAL HG2 H 1 . . 1 1 22 22 VAL CG2 C 13 . -1.4 . . 0.9 . . . . . . . . . . . 53402 1 4 . . 1 1 26 26 VAL HG1 H 1 . . 1 1 26 26 VAL CG1 C 13 . -1.2 . . 2.6 . . . . . . . . . . . 53402 1 5 . . 1 1 26 26 VAL HG2 H 1 . . 1 1 26 26 VAL CG2 C 13 . -0.6 . . 2.0 . . . . . . . . . . . 53402 1 6 . . 1 1 95 95 VAL HG2 H 1 . . 1 1 95 95 VAL CG2 C 13 . -6.9 . . 2.2 . . . . . . . . . . . 53402 1 7 . . 1 1 113 113 VAL HG1 H 1 . . 1 1 113 113 VAL CG1 C 13 . -2.7 . . 1.7 . . . . . . . . . . . 53402 1 8 . . 1 1 113 113 VAL HG1 H 1 . . 1 1 113 113 VAL CG1 C 13 . 1.0 . . 0.8 . . . . . . . . . . . 53402 1 9 . . 1 1 117 117 ALA HB H 1 . . 1 1 117 117 ALA CB C 13 . -3.1 . . 2.6 . . . . . . . . . . . 53402 1 10 . . 1 1 123 123 VAL HG1 H 1 . . 1 1 123 123 VAL CG1 C 13 . -1.7 . . 1.5 . . . . . . . . . . . 53402 1 11 . . 1 1 123 123 VAL HG2 H 1 . . 1 1 123 123 VAL CG2 C 13 . 8.6 . . 1.5 . . . . . . . . . . . 53402 1 12 . . 2 2 1 1 NAG H8 H 1 . . 2 2 1 1 NAG C8 C 13 . -2.3 . . 0.7 . . . . . . . . . . . 53402 1 13 . . 2 2 2 2 NAG H1 H 1 . . 2 2 2 2 NAG C1 C 13 . -6.3 . . 2.2 . . . . . . . . . . . 53402 1 14 . . 2 2 2 2 NAG H8 H 1 . . 2 2 2 2 NAG C8 C 13 . -2.3 . . 0.7 . . . . . . . . . . . 53402 1 15 . . 3 3 1 1 NAG H8 H 1 . . 3 3 1 1 NAG C8 C 13 . 1.6 . . 1.6 . . . . . . . . . . . 53402 1 16 . . 3 3 2 2 NAG H1 H 1 . . 3 3 2 2 NAG C1 C 13 . -3.5 . . 2.0 . . . . . . . . . . . 53402 1 17 . . 3 3 2 2 NAG H8 H 1 . . 3 3 2 2 NAG C8 C 13 . -0.3 . . 2.7 . . . . . . . . . . . 53402 1 18 . . 4 4 1 1 NAG H8 H 1 . . 4 4 1 1 NAG C8 C 13 . -1.8 . . 9.5 . . . . . . . . . . . 53402 1 19 . . 4 4 2 2 NAG H8 H 1 . . 4 4 2 2 NAG C8 C 13 . -0.4 . . 1.3 . . . . . . . . . . . 53402 1 stop_ save_ save_RDCs_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_2 _RDC_list.Entry_ID 53402 _RDC_list.ID 2 _RDC_list.Name CEACAM1-Ig1_Tb_RDC _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 900 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 2 '3D J-mod 13C CT-HETCOR' . . . 53402 2 6 '3D J-mod 13C CT-HETCOR' . . . 53402 2 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 4 $software_4 . . 53402 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 . . 1 1 17 17 ALA HB H 1 . . 1 1 17 17 ALA CB C 13 . 1.8 . . 0.4 . . . . . . . . . . . 53402 2 2 . . 1 1 22 22 VAL HG2 H 1 . . 1 1 22 22 VAL CG2 C 13 . 0.5 . . 0.1 . . . . . . . . . . . 53402 2 3 . . 1 1 51 51 VAL HG2 H 1 . . 1 1 51 51 VAL CG2 C 13 . 1.6 . . 0.4 . . . . . . . . . . . 53402 2 4 . . 1 1 77 77 ALA HB H 1 . . 1 1 77 77 ALA CB C 13 . 1.8 . . 1.0 . . . . . . . . . . . 53402 2 5 . . 1 1 107 107 VAL HG1 H 1 . . 1 1 107 107 VAL CG1 C 13 . -1.8 . . 0.4 . . . . . . . . . . . 53402 2 6 . . 1 1 113 113 VAL HG2 H 1 . . 1 1 113 113 VAL CG2 C 13 . 0.2 . . 0.1 . . . . . . . . . . . 53402 2 7 . . 1 1 123 123 VAL HG1 H 1 . . 1 1 123 123 VAL CG1 C 13 . -0.9 . . 0.8 . . . . . . . . . . . 53402 2 8 . . 2 2 1 1 NAG H8 H 1 . . 2 2 1 1 NAG C8 C 13 . 1.0 . . 0.7 . . . . . . . . . . . 53402 2 9 . . 2 2 2 2 NAG H1 H 1 . . 2 2 2 2 NAG C1 C 13 . 6.8 . . 2.0 . . . . . . . . . . . 53402 2 10 . . 2 2 2 2 NAG H8 H 1 . . 2 2 2 2 NAG C8 C 13 . 10.1 . . 5.4 . . . . . . . . . . . 53402 2 11 . . 3 3 1 1 NAG H8 H 1 . . 3 3 1 1 NAG C8 C 13 . -0.9 . . 1.4 . . . . . . . . . . . 53402 2 12 . . 3 3 2 2 NAG H8 H 1 . . 3 3 2 2 NAG C8 C 13 . -0.1 . . 0.9 . . . . . . . . . . . 53402 2 13 . . 4 4 1 1 NAG H8 H 1 . . 4 4 1 1 NAG C8 C 13 . 1.0 . . 0.7 . . . . . . . . . . . 53402 2 14 . . 4 4 2 2 NAG H1 H 1 . . 4 4 2 2 NAG C1 C 13 . 0.4 . . 2.0 . . . . . . . . . . . 53402 2 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 53402 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'PCS Tm' _Other_data_type_list.Definition . _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; Protein and glycan pseudocontact shifts (PCS) for the Thulium complex sample. PCS values are averages of 1H and 13C shifts scaled to 1H ppm. ; _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 13C SCT-HETCOR' . . . 53402 1 3 '2D 13C SCT-HETCOR' . . . 53402 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 4 $software_4 . . 53402 1 5 $software_5 . . 53402 1 stop_ save_ save_other_data_types_2 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_2 _Other_data_type_list.Entry_ID 53402 _Other_data_type_list.ID 2 _Other_data_type_list.Name 'PCS Tb' _Other_data_type_list.Definition . _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; Protein and glycan pseudocontact shifts (PCS) for the Terbium complex sample. PCS values are averages of 1H and 13C shifts scaled to 1H ppm. ; _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 13C SCT-HETCOR' . . . 53402 2 5 '2D 13C SCT-HETCOR' . . . 53402 2 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 4 $software_4 . . 53402 2 5 $software_5 . . 53402 2 stop_ save_