data_15818 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15818 _Entry.Title ; Type III antifreeze protein isoform HPLC-12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-23 _Entry.Accession_date 2008-06-23 _Entry.Last_release_date 2009-02-03 _Entry.Original_release_date 2009-02-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ansgar Siemer . B. . 15818 2 Ann McDermott . E. . 15818 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'McDermott group, Columbia University' . 15818 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15818 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 15818 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 . . 2009-02-03 2008-06-23 original author . 15818 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15817 HPLC-12 15818 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15818 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19053456 _Citation.Full_citation . _Citation.Title 'Solid-State NMR on a Type III Antifreeze Protein in the Presence of Ice' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 51 _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 17394 _Citation.Page_last 17399 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ansgar Siemer . B. . 15818 1 2 Ann McDermott . E. . 15818 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antifreeze proteins' 15818 1 'chemical-shift perturbation' 15818 1 'frozen solution' 15818 1 'solid-state NMR' 15818 1 'type III AFP' 15818 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15818 _Assembly.ID 1 _Assembly.Name HPLC-12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8083.4 _Assembly.Enzyme_commission_number . _Assembly.Details 'type III AFP isoform HPLC-12' _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 monomer 1 $type_III_AFP_isoform_HPLC-12 A . yes native no no . . . 15818 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1hg7 . . X-ray 1.15 . . 15818 1 yes PDB 1kdf . . 'solution NMR' . . . 15818 1 yes PDB 1msi . . X-ray 1.25 . . 15818 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_type_III_AFP_isoform_HPLC-12 _Entity.Sf_category entity _Entity.Sf_framecode type_III_AFP_isoform_HPLC-12 _Entity.Entry_ID 15818 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name type_III_AFP_isoform_HPLC-12 _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 ; MNQASVVANQLIPINTALTL VMMRSEVVTPVGIPAEDIPR LVSMQVNRAVPLGTTLMPDM VKGYAALEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P19614 . . . . . . . . . . . . . . . . 15818 1 2 no BMRB 15817 . type_III_AFP_isoform_HPLC-12 . . . . . 100.00 74 100.00 100.00 3.94e-44 . . . . 15818 1 3 no PDB 1AME . "Crystal Structure Of Type Iii Antifreeze Protein At 4 C" . . . . . 87.84 67 100.00 100.00 8.05e-37 . . . . 15818 1 4 no PDB 1B7I . "Type Iii Antifreeze Protein Isoform Hplc 12 K61r" . . . . . 87.84 66 98.46 100.00 2.59e-36 . . . . 15818 1 5 no PDB 1B7J . "Type Iii Antifreeze Protein Isoform Hplc 12 V20a" . . . . . 87.84 66 98.46 98.46 2.89e-36 . . . . 15818 1 6 no PDB 1B7K . "Type Iii Antifreeze Protein Isoform Hplc 12 R47h" . . . . . 87.84 66 98.46 98.46 2.43e-35 . . . . 15818 1 7 no PDB 1EKL . "Type Iii Antifreeze Protein Isoform Hplc 12 E35k" . . . . . 87.84 66 98.46 100.00 3.09e-36 . . . . 15818 1 8 no PDB 1GZI . "Crystal Structure Of Type Iii Antifreeze Protein From Ocean Pout, At 1.8 Angstrom Resolution" . . . . . 87.84 65 100.00 100.00 8.44e-37 . . . . 15818 1 9 no PDB 1HG7 . "High Resolution Structure Of Hplc-12 Type Iii Antifreeze Protein From Ocean Pout Macrozoarces Americanus" . . . . . 89.19 66 100.00 100.00 1.52e-37 . . . . 15818 1 10 no PDB 1JAB . "Type Iii Antifreeze Protein Isoform Hplc 12 T18s" . . . . . 87.84 66 98.46 100.00 2.25e-36 . . . . 15818 1 11 no PDB 1MSJ . "Type Iii Antifreeze Protein Isoform Hplc 12 T15v" . . . . . 87.84 66 98.46 98.46 5.37e-36 . . . . 15818 1 12 no PDB 2AME . "Type Iii Antifreeze Protein Isoform Hplc 12 N14q" . . . . . 87.84 66 98.46 98.46 5.67e-36 . . . . 15818 1 13 no PDB 2JIA . "Type Iii Antifreeze Protein Isoform Hplc 12 K61i" . . . . . 87.84 66 98.46 98.46 1.72e-35 . . . . 15818 1 14 no PDB 2MSI . "Type Iii Antifreeze Protein Isoform Hplc 12" . . . . . 89.19 66 96.97 96.97 1.68e-35 . . . . 15818 1 15 no PDB 2MSJ . "Type Iii Antifreeze Protein Isoform Hplc 12 N46s" . . . . . 87.84 66 98.46 100.00 3.75e-36 . . . . 15818 1 16 no PDB 2SPG . "Type Iii Antifreeze Protein Isoform Hplc 12 T15s" . . . . . 87.84 66 98.46 100.00 2.25e-36 . . . . 15818 1 17 no PDB 3AME . "Type Iii Antifreeze Protein Isoform Hplc 12 Q9tq44t" . . . . . 87.84 66 96.92 96.92 6.25e-35 . . . . 15818 1 18 no PDB 3MSI . "Type Iii Antifreeze Protein Isoform Hplc 12" . . . . . 89.19 66 96.97 96.97 5.92e-35 . . . . 15818 1 19 no PDB 3QF6 . "Neutron Structure Of Type-Iii Antifreeze Protein Allows The Reconstruction Of Afp-Ice Interface" . . . . . 83.78 66 98.39 100.00 7.51e-34 . . . . 15818 1 20 no PDB 4AME . "Type Iii Antifreeze Protein Isoform Hplc 12 T18a" . . . . . 87.84 66 98.46 98.46 4.18e-36 . . . . 15818 1 21 no PDB 4MSI . "Type Iii Antifreeze Protein Isoform Hplc 12" . . . . . 89.19 66 96.97 96.97 9.34e-36 . . . . 15818 1 22 no PDB 5C7R . "Revealing Surface Waters On An Antifreeze Protein By Fusion Protein Crystallography" . . . . . 98.65 444 100.00 100.00 1.77e-41 . . . . 15818 1 23 no PDB 5MSI . "Type Iii Antifreeze Protein Isoform Hplc 12" . . . . . 89.19 66 96.97 96.97 6.12e-36 . . . . 15818 1 24 no PDB 6AME . "Type Iii Antifreeze Protein Isoform Hplc 12 M21a" . . . . . 87.84 66 98.46 98.46 6.75e-36 . . . . 15818 1 25 no PDB 7AME . "Type Iii Antifreeze Protein Isoform Hplc 12 T15a" . . . . . 87.84 66 98.46 98.46 4.18e-36 . . . . 15818 1 26 no PDB 7MSI . "Type Iii Antifreeze Protein Isoform Hplc 12" . . . . . 89.19 66 96.97 96.97 1.61e-35 . . . . 15818 1 27 no PDB 8AME . "Type Iii Antifreeze Protein Isoform Hplc 12 N14sa16h" . . . . . 87.84 66 96.92 98.46 1.19e-34 . . . . 15818 1 28 no PDB 8MSI . "Type Iii Antifreeze Protein Isoform Hplc 12 N14sq44t" . . . . . 87.84 66 96.92 98.46 3.22e-35 . . . . 15818 1 29 no PDB 9AME . "Type Iii Antifreeze Protein Isoform Hplc 12 S42g" . . . . . 87.84 66 98.46 98.46 4.71e-36 . . . . 15818 1 30 no PDB 9MSI . "Type Iii Antifreeze Protein Isoform Hplc 12 T18n" . . . . . 87.84 66 98.46 98.46 5.79e-36 . . . . 15818 1 31 no GB ALL26675 . "type 3 antifreeze protein QAE, partial [Zoarces americanus]" . . . . . 85.14 74 100.00 100.00 3.37e-35 . . . . 15818 1 32 no SP P19614 . "RecName: Full=Type-3 ice-structuring protein HPLC 12; AltName: Full=Antifreeze protein QAE(HPLC 12); AltName: Full=ISP type III" . . . . . 85.14 66 100.00 100.00 3.12e-35 . . . . 15818 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antifreeze protein' 15818 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 0 MET . 15818 1 2 1 ASN . 15818 1 3 2 GLN . 15818 1 4 3 ALA . 15818 1 5 4 SER . 15818 1 6 5 VAL . 15818 1 7 6 VAL . 15818 1 8 7 ALA . 15818 1 9 8 ASN . 15818 1 10 9 GLN . 15818 1 11 10 LEU . 15818 1 12 11 ILE . 15818 1 13 12 PRO . 15818 1 14 13 ILE . 15818 1 15 14 ASN . 15818 1 16 15 THR . 15818 1 17 16 ALA . 15818 1 18 17 LEU . 15818 1 19 18 THR . 15818 1 20 19 LEU . 15818 1 21 20 VAL . 15818 1 22 21 MET . 15818 1 23 22 MET . 15818 1 24 23 ARG . 15818 1 25 24 SER . 15818 1 26 25 GLU . 15818 1 27 26 VAL . 15818 1 28 27 VAL . 15818 1 29 28 THR . 15818 1 30 29 PRO . 15818 1 31 30 VAL . 15818 1 32 31 GLY . 15818 1 33 32 ILE . 15818 1 34 33 PRO . 15818 1 35 34 ALA . 15818 1 36 35 GLU . 15818 1 37 36 ASP . 15818 1 38 37 ILE . 15818 1 39 38 PRO . 15818 1 40 39 ARG . 15818 1 41 40 LEU . 15818 1 42 41 VAL . 15818 1 43 42 SER . 15818 1 44 43 MET . 15818 1 45 44 GLN . 15818 1 46 45 VAL . 15818 1 47 46 ASN . 15818 1 48 47 ARG . 15818 1 49 48 ALA . 15818 1 50 49 VAL . 15818 1 51 50 PRO . 15818 1 52 51 LEU . 15818 1 53 52 GLY . 15818 1 54 53 THR . 15818 1 55 54 THR . 15818 1 56 55 LEU . 15818 1 57 56 MET . 15818 1 58 57 PRO . 15818 1 59 58 ASP . 15818 1 60 59 MET . 15818 1 61 60 VAL . 15818 1 62 61 LYS . 15818 1 63 62 GLY . 15818 1 64 63 TYR . 15818 1 65 64 ALA . 15818 1 66 65 ALA . 15818 1 67 66 LEU . 15818 1 68 67 GLU . 15818 1 69 68 HIS . 15818 1 70 69 HIS . 15818 1 71 70 HIS . 15818 1 72 71 HIS . 15818 1 73 72 HIS . 15818 1 74 73 HIS . 15818 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15818 1 . ASN 2 2 15818 1 . GLN 3 3 15818 1 . ALA 4 4 15818 1 . SER 5 5 15818 1 . VAL 6 6 15818 1 . VAL 7 7 15818 1 . ALA 8 8 15818 1 . ASN 9 9 15818 1 . GLN 10 10 15818 1 . LEU 11 11 15818 1 . ILE 12 12 15818 1 . PRO 13 13 15818 1 . ILE 14 14 15818 1 . ASN 15 15 15818 1 . THR 16 16 15818 1 . ALA 17 17 15818 1 . LEU 18 18 15818 1 . THR 19 19 15818 1 . LEU 20 20 15818 1 . VAL 21 21 15818 1 . MET 22 22 15818 1 . MET 23 23 15818 1 . ARG 24 24 15818 1 . SER 25 25 15818 1 . GLU 26 26 15818 1 . VAL 27 27 15818 1 . VAL 28 28 15818 1 . THR 29 29 15818 1 . PRO 30 30 15818 1 . VAL 31 31 15818 1 . GLY 32 32 15818 1 . ILE 33 33 15818 1 . PRO 34 34 15818 1 . ALA 35 35 15818 1 . GLU 36 36 15818 1 . ASP 37 37 15818 1 . ILE 38 38 15818 1 . PRO 39 39 15818 1 . ARG 40 40 15818 1 . LEU 41 41 15818 1 . VAL 42 42 15818 1 . SER 43 43 15818 1 . MET 44 44 15818 1 . GLN 45 45 15818 1 . VAL 46 46 15818 1 . ASN 47 47 15818 1 . ARG 48 48 15818 1 . ALA 49 49 15818 1 . VAL 50 50 15818 1 . PRO 51 51 15818 1 . LEU 52 52 15818 1 . GLY 53 53 15818 1 . THR 54 54 15818 1 . THR 55 55 15818 1 . LEU 56 56 15818 1 . MET 57 57 15818 1 . PRO 58 58 15818 1 . ASP 59 59 15818 1 . MET 60 60 15818 1 . VAL 61 61 15818 1 . LYS 62 62 15818 1 . GLY 63 63 15818 1 . TYR 64 64 15818 1 . ALA 65 65 15818 1 . ALA 66 66 15818 1 . LEU 67 67 15818 1 . GLU 68 68 15818 1 . HIS 69 69 15818 1 . HIS 70 70 15818 1 . HIS 71 71 15818 1 . HIS 72 72 15818 1 . HIS 73 73 15818 1 . HIS 74 74 15818 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15818 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $type_III_AFP_isoform_HPLC-12 . 8199 organism . 'Macrozoarces americanus' 'ocean pout' . . Eukaryota Metazoa Macrozoarces americanus . . . . . . . . . . . . . . . . . . . . . 15818 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15818 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $type_III_AFP_isoform_HPLC-12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET-20b . . . . . . 15818 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15818 _Sample.ID 1 _Sample.Type 'frozen solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 H2O 'natural abundance' . . . . . . 100 . . % . . . . 15818 1 2 'type III AFP isoform HPLC-12' '[U-100% 13C; U-100% 15N]' . . 1 $type_III_AFP_isoform_HPLC-12 . . 1.4 . . mg . . . . 15818 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 15818 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 15818 1 temperature 258 . K 15818 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15818 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15818 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15818 1 processing 15818 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15818 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 15818 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15818 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15818 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Wide bore' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15818 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 'Wide bore' . . 15818 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15818 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C - 13C DARR' no 1 $2D_13C_-_13C_DARR . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15818 1 stop_ save_ save_2D_13C_-_13C_DARR _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_13C_-_13C_DARR _NMR_spec_expt.Entry_ID 15818 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D_13C_-_13C_DARR _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '12kHz MAS, 20ms mixing time' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15818 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'external 13C referencing using adamantane relative to DSS' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methyl carbon' . . . . ppm 40.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' cylindrical . . . . . . . 15818 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15818 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _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 - 13C DARR' . . . 15818 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 2 $CARA . . 15818 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN CA C 13 53.000 0.3 . 1 . . . . 1 ASN CA . 15818 1 2 . 1 1 2 2 ASN CB C 13 39.100 0.3 . 1 . . . . 1 ASN CB . 15818 1 3 . 1 1 3 3 GLN CA C 13 55.900 0.3 . 1 . . . . 2 GLN CA . 15818 1 4 . 1 1 3 3 GLN CB C 13 30.300 0.3 . 1 . . . . 2 GLN CB . 15818 1 5 . 1 1 3 3 GLN CG C 13 34.000 0.3 . 1 . . . . 2 GLN CG . 15818 1 6 . 1 1 4 4 ALA CA C 13 52.000 0.3 . 1 . . . . 3 ALA CA . 15818 1 7 . 1 1 4 4 ALA CB C 13 20.000 0.3 . 1 . . . . 3 ALA CB . 15818 1 8 . 1 1 5 5 SER CA C 13 57.600 0.3 . 1 . . . . 4 SER CA . 15818 1 9 . 1 1 5 5 SER CB C 13 66.600 0.3 . 1 . . . . 4 SER CB . 15818 1 10 . 1 1 6 6 VAL CA C 13 63.200 0.3 . 1 . . . . 5 VAL CA . 15818 1 11 . 1 1 6 6 VAL CB C 13 32.000 0.3 . 1 . . . . 5 VAL CB . 15818 1 12 . 1 1 6 6 VAL CG1 C 13 23.000 0.3 . 2 . . . . 5 VAL CG1 . 15818 1 13 . 1 1 6 6 VAL CG2 C 13 23.200 0.3 . 2 . . . . 5 VAL CG2 . 15818 1 14 . 1 1 7 7 VAL CA C 13 59.900 0.3 . 1 . . . . 6 VAL CA . 15818 1 15 . 1 1 7 7 VAL CB C 13 35.900 0.3 . 1 . . . . 6 VAL CB . 15818 1 16 . 1 1 7 7 VAL CG1 C 13 22.500 0.3 . 2 . . . . 6 VAL CG1 . 15818 1 17 . 1 1 7 7 VAL CG2 C 13 20.700 0.3 . 2 . . . . 6 VAL CG2 . 15818 1 18 . 1 1 8 8 ALA CA C 13 53.000 0.3 . 1 . . . . 7 ALA CA . 15818 1 19 . 1 1 8 8 ALA CB C 13 19.400 0.3 . 1 . . . . 7 ALA CB . 15818 1 20 . 1 1 9 9 ASN CA C 13 52.200 0.3 . 1 . . . . 8 ASN CA . 15818 1 21 . 1 1 9 9 ASN CB C 13 40.800 0.3 . 1 . . . . 8 ASN CB . 15818 1 22 . 1 1 10 10 GLN CA C 13 53.300 0.3 . 1 . . . . 9 GLN CA . 15818 1 23 . 1 1 10 10 GLN CB C 13 32.900 0.3 . 1 . . . . 9 GLN CB . 15818 1 24 . 1 1 10 10 GLN CG C 13 32.900 0.3 . 1 . . . . 9 GLN CG . 15818 1 25 . 1 1 11 11 LEU CA C 13 56.400 0.3 . 1 . . . . 10 LEU CA . 15818 1 26 . 1 1 11 11 LEU CB C 13 40.500 0.3 . 1 . . . . 10 LEU CB . 15818 1 27 . 1 1 11 11 LEU CD1 C 13 22.100 0.3 . 2 . . . . 10 LEU CD1 . 15818 1 28 . 1 1 11 11 LEU CD2 C 13 25.200 0.3 . 2 . . . . 10 LEU CD2 . 15818 1 29 . 1 1 11 11 LEU CG C 13 28.100 0.3 . 1 . . . . 10 LEU CG . 15818 1 30 . 1 1 12 12 ILE CA C 13 59.200 0.3 . 1 . . . . 11 ILE CA . 15818 1 31 . 1 1 12 12 ILE CB C 13 39.200 0.3 . 1 . . . . 11 ILE CB . 15818 1 32 . 1 1 12 12 ILE CD1 C 13 13.800 0.3 . 1 . . . . 11 ILE CD1 . 15818 1 33 . 1 1 12 12 ILE CG1 C 13 26.000 0.3 . 1 . . . . 11 ILE CG1 . 15818 1 34 . 1 1 12 12 ILE CG2 C 13 19.900 0.3 . 1 . . . . 11 ILE CG2 . 15818 1 35 . 1 1 13 13 PRO CA C 13 61.900 0.3 . 1 . . . . 12 PRO CA . 15818 1 36 . 1 1 13 13 PRO CB C 13 32.500 0.3 . 1 . . . . 12 PRO CB . 15818 1 37 . 1 1 13 13 PRO CD C 13 51.000 0.3 . 1 . . . . 12 PRO CD . 15818 1 38 . 1 1 13 13 PRO CG C 13 27.400 0.3 . 1 . . . . 12 PRO CG . 15818 1 39 . 1 1 14 14 ILE CA C 13 63.800 0.3 . 1 . . . . 13 ILE CA . 15818 1 40 . 1 1 14 14 ILE CB C 13 38.300 0.3 . 1 . . . . 13 ILE CB . 15818 1 41 . 1 1 14 14 ILE CD1 C 13 14.300 0.3 . 1 . . . . 13 ILE CD1 . 15818 1 42 . 1 1 14 14 ILE CG1 C 13 29.200 0.3 . 1 . . . . 13 ILE CG1 . 15818 1 43 . 1 1 14 14 ILE CG2 C 13 15.300 0.3 . 1 . . . . 13 ILE CG2 . 15818 1 44 . 1 1 15 15 ASN CA C 13 55.300 0.3 . 1 . . . . 14 ASN CA . 15818 1 45 . 1 1 15 15 ASN CB C 13 36.900 0.3 . 1 . . . . 14 ASN CB . 15818 1 46 . 1 1 16 16 THR CA C 13 65.300 0.3 . 1 . . . . 15 THR CA . 15818 1 47 . 1 1 16 16 THR CB C 13 68.700 0.3 . 1 . . . . 15 THR CB . 15818 1 48 . 1 1 16 16 THR CG2 C 13 22.500 0.3 . 1 . . . . 15 THR CG2 . 15818 1 49 . 1 1 17 17 ALA CA C 13 50.800 0.3 . 1 . . . . 16 ALA CA . 15818 1 50 . 1 1 17 17 ALA CB C 13 19.700 0.3 . 1 . . . . 16 ALA CB . 15818 1 51 . 1 1 18 18 LEU CA C 13 56.000 0.3 . 1 . . . . 17 LEU CA . 15818 1 52 . 1 1 18 18 LEU CB C 13 42.800 0.3 . 1 . . . . 17 LEU CB . 15818 1 53 . 1 1 18 18 LEU CD1 C 13 25.800 0.3 . 1 . . . . 17 LEU CD1 . 15818 1 54 . 1 1 18 18 LEU CD2 C 13 25.800 0.3 . 1 . . . . 17 LEU CD2 . 15818 1 55 . 1 1 18 18 LEU CG C 13 27.800 0.3 . 1 . . . . 17 LEU CG . 15818 1 56 . 1 1 19 19 THR CA C 13 59.200 0.3 . 1 . . . . 18 THR CA . 15818 1 57 . 1 1 19 19 THR CB C 13 71.600 0.3 . 1 . . . . 18 THR CB . 15818 1 58 . 1 1 19 19 THR CG2 C 13 21.200 0.3 . 1 . . . . 18 THR CG2 . 15818 1 59 . 1 1 20 20 LEU CA C 13 59.400 0.3 . 1 . . . . 19 LEU CA . 15818 1 60 . 1 1 20 20 LEU CB C 13 41.000 0.3 . 1 . . . . 19 LEU CB . 15818 1 61 . 1 1 20 20 LEU CD1 C 13 25.100 0.3 . 2 . . . . 19 LEU CD1 . 15818 1 62 . 1 1 20 20 LEU CD2 C 13 23.800 0.3 . 2 . . . . 19 LEU CD2 . 15818 1 63 . 1 1 20 20 LEU CG C 13 26.800 0.3 . 1 . . . . 19 LEU CG . 15818 1 64 . 1 1 21 21 VAL CA C 13 63.500 0.3 . 1 . . . . 20 VAL CA . 15818 1 65 . 1 1 21 21 VAL CB C 13 31.400 0.3 . 1 . . . . 20 VAL CB . 15818 1 66 . 1 1 21 21 VAL CG1 C 13 20.400 0.3 . 1 . . . . 20 VAL CG1 . 15818 1 67 . 1 1 21 21 VAL CG2 C 13 20.400 0.3 . 1 . . . . 20 VAL CG2 . 15818 1 68 . 1 1 22 22 MET CA C 13 58.000 0.3 . 1 . . . . 21 MET CA . 15818 1 69 . 1 1 22 22 MET CB C 13 33.300 0.3 . 1 . . . . 21 MET CB . 15818 1 70 . 1 1 23 23 MET CA C 13 55.300 0.3 . 1 . . . . 22 MET CA . 15818 1 71 . 1 1 23 23 MET CB C 13 38.500 0.3 . 1 . . . . 22 MET CB . 15818 1 72 . 1 1 23 23 MET CG C 13 31.700 0.3 . 1 . . . . 22 MET CG . 15818 1 73 . 1 1 24 24 ARG CA C 13 53.900 0.3 . 1 . . . . 23 ARG CA . 15818 1 74 . 1 1 24 24 ARG CB C 13 33.300 0.3 . 1 . . . . 23 ARG CB . 15818 1 75 . 1 1 24 24 ARG CD C 13 43.500 0.3 . 1 . . . . 23 ARG CD . 15818 1 76 . 1 1 24 24 ARG CG C 13 27.200 0.3 . 1 . . . . 23 ARG CG . 15818 1 77 . 1 1 25 25 SER CA C 13 56.000 0.3 . 1 . . . . 24 SER CA . 15818 1 78 . 1 1 25 25 SER CB C 13 64.500 0.3 . 1 . . . . 24 SER CB . 15818 1 79 . 1 1 26 26 GLU CA C 13 55.600 0.3 . 1 . . . . 25 GLU CA . 15818 1 80 . 1 1 26 26 GLU CB C 13 35.000 0.3 . 1 . . . . 25 GLU CB . 15818 1 81 . 1 1 26 26 GLU CG C 13 36.400 0.3 . 1 . . . . 25 GLU CG . 15818 1 82 . 1 1 27 27 VAL CA C 13 64.200 0.3 . 1 . . . . 26 VAL CA . 15818 1 83 . 1 1 27 27 VAL CB C 13 30.100 0.3 . 1 . . . . 26 VAL CB . 15818 1 84 . 1 1 27 27 VAL CG1 C 13 21.300 0.3 . 2 . . . . 26 VAL CG1 . 15818 1 85 . 1 1 27 27 VAL CG2 C 13 20.800 0.3 . 2 . . . . 26 VAL CG2 . 15818 1 86 . 1 1 28 28 VAL CA C 13 59.200 0.3 . 1 . . . . 27 VAL CA . 15818 1 87 . 1 1 28 28 VAL CB C 13 36.200 0.3 . 1 . . . . 27 VAL CB . 15818 1 88 . 1 1 28 28 VAL CG1 C 13 22.300 0.3 . 2 . . . . 27 VAL CG1 . 15818 1 89 . 1 1 28 28 VAL CG2 C 13 17.700 0.3 . 2 . . . . 27 VAL CG2 . 15818 1 90 . 1 1 29 29 THR CA C 13 59.000 0.3 . 1 . . . . 28 THR CA . 15818 1 91 . 1 1 29 29 THR CB C 13 71.100 0.3 . 1 . . . . 28 THR CB . 15818 1 92 . 1 1 29 29 THR CG2 C 13 20.900 0.3 . 1 . . . . 28 THR CG2 . 15818 1 93 . 1 1 30 30 PRO CA C 13 62.400 0.3 . 1 . . . . 29 PRO CA . 15818 1 94 . 1 1 30 30 PRO CB C 13 34.700 0.3 . 1 . . . . 29 PRO CB . 15818 1 95 . 1 1 30 30 PRO CD C 13 50.300 0.3 . 1 . . . . 29 PRO CD . 15818 1 96 . 1 1 30 30 PRO CG C 13 25.400 0.3 . 1 . . . . 29 PRO CG . 15818 1 97 . 1 1 31 31 VAL CA C 13 62.500 0.3 . 1 . . . . 30 VAL CA . 15818 1 98 . 1 1 31 31 VAL CB C 13 32.100 0.3 . 1 . . . . 30 VAL CB . 15818 1 99 . 1 1 31 31 VAL CG1 C 13 21.400 0.3 . 2 . . . . 30 VAL CG1 . 15818 1 100 . 1 1 31 31 VAL CG2 C 13 19.900 0.3 . 2 . . . . 30 VAL CG2 . 15818 1 101 . 1 1 32 32 GLY CA C 13 45.100 0.3 . 1 . . . . 31 GLY CA . 15818 1 102 . 1 1 33 33 ILE CA C 13 61.300 0.3 . 1 . . . . 32 ILE CA . 15818 1 103 . 1 1 33 33 ILE CB C 13 39.700 0.3 . 1 . . . . 32 ILE CB . 15818 1 104 . 1 1 33 33 ILE CD1 C 13 13.900 0.3 . 1 . . . . 32 ILE CD1 . 15818 1 105 . 1 1 33 33 ILE CG1 C 13 28.700 0.3 . 1 . . . . 32 ILE CG1 . 15818 1 106 . 1 1 33 33 ILE CG2 C 13 15.900 0.3 . 1 . . . . 32 ILE CG2 . 15818 1 107 . 1 1 34 34 PRO CA C 13 63.100 0.3 . 1 . . . . 33 PRO CA . 15818 1 108 . 1 1 34 34 PRO CB C 13 32.700 0.3 . 1 . . . . 33 PRO CB . 15818 1 109 . 1 1 34 34 PRO CD C 13 51.100 0.3 . 1 . . . . 33 PRO CD . 15818 1 110 . 1 1 34 34 PRO CG C 13 27.700 0.3 . 1 . . . . 33 PRO CG . 15818 1 111 . 1 1 35 35 ALA CA C 13 54.800 0.3 . 1 . . . . 34 ALA CA . 15818 1 112 . 1 1 35 35 ALA CB C 13 18.500 0.3 . 1 . . . . 34 ALA CB . 15818 1 113 . 1 1 36 36 GLU CA C 13 59.200 0.3 . 1 . . . . 35 GLU CA . 15818 1 114 . 1 1 36 36 GLU CB C 13 28.900 0.3 . 1 . . . . 35 GLU CB . 15818 1 115 . 1 1 36 36 GLU CG C 13 36.800 0.3 . 1 . . . . 35 GLU CG . 15818 1 116 . 1 1 37 37 ASP CA C 13 54.900 0.3 . 1 . . . . 36 ASP CA . 15818 1 117 . 1 1 37 37 ASP CB C 13 40.700 0.3 . 1 . . . . 36 ASP CB . 15818 1 118 . 1 1 38 38 ILE CA C 13 69.100 0.3 . 1 . . . . 37 ILE CA . 15818 1 119 . 1 1 38 38 ILE CB C 13 36.200 0.3 . 1 . . . . 37 ILE CB . 15818 1 120 . 1 1 38 38 ILE CD1 C 13 12.400 0.3 . 1 . . . . 37 ILE CD1 . 15818 1 121 . 1 1 38 38 ILE CG1 C 13 33.300 0.3 . 1 . . . . 37 ILE CG1 . 15818 1 122 . 1 1 38 38 ILE CG2 C 13 16.800 0.3 . 1 . . . . 37 ILE CG2 . 15818 1 123 . 1 1 39 39 PRO CA C 13 65.900 0.3 . 1 . . . . 38 PRO CA . 15818 1 124 . 1 1 39 39 PRO CB C 13 31.200 0.3 . 1 . . . . 38 PRO CB . 15818 1 125 . 1 1 39 39 PRO CD C 13 49.000 0.3 . 1 . . . . 38 PRO CD . 15818 1 126 . 1 1 39 39 PRO CG C 13 28.500 0.3 . 1 . . . . 38 PRO CG . 15818 1 127 . 1 1 40 40 ARG CA C 13 57.300 0.3 . 1 . . . . 39 ARG CA . 15818 1 128 . 1 1 40 40 ARG CB C 13 30.800 0.3 . 1 . . . . 39 ARG CB . 15818 1 129 . 1 1 40 40 ARG CD C 13 44.100 0.3 . 1 . . . . 39 ARG CD . 15818 1 130 . 1 1 40 40 ARG CG C 13 27.500 0.3 . 1 . . . . 39 ARG CG . 15818 1 131 . 1 1 41 41 LEU CA C 13 55.500 0.3 . 1 . . . . 40 LEU CA . 15818 1 132 . 1 1 41 41 LEU CB C 13 42.700 0.3 . 1 . . . . 40 LEU CB . 15818 1 133 . 1 1 41 41 LEU CD1 C 13 24.400 0.3 . 2 . . . . 40 LEU CD1 . 15818 1 134 . 1 1 41 41 LEU CD2 C 13 25.000 0.3 . 2 . . . . 40 LEU CD2 . 15818 1 135 . 1 1 41 41 LEU CG C 13 26.800 0.3 . 1 . . . . 40 LEU CG . 15818 1 136 . 1 1 42 42 VAL CA C 13 65.000 0.3 . 1 . . . . 41 VAL CA . 15818 1 137 . 1 1 42 42 VAL CB C 13 31.600 0.3 . 1 . . . . 41 VAL CB . 15818 1 138 . 1 1 42 42 VAL CG1 C 13 23.100 0.3 . 2 . . . . 41 VAL CG1 . 15818 1 139 . 1 1 42 42 VAL CG2 C 13 21.400 0.3 . 2 . . . . 41 VAL CG2 . 15818 1 140 . 1 1 43 43 SER CA C 13 58.200 0.3 . 1 . . . . 42 SER CA . 15818 1 141 . 1 1 43 43 SER CB C 13 63.800 0.3 . 1 . . . . 42 SER CB . 15818 1 142 . 1 1 44 44 MET CA C 13 57.000 0.3 . 1 . . . . 43 MET CA . 15818 1 143 . 1 1 44 44 MET CB C 13 32.800 0.3 . 1 . . . . 43 MET CB . 15818 1 144 . 1 1 44 44 MET CG C 13 31.100 0.3 . 1 . . . . 43 MET CG . 15818 1 145 . 1 1 45 45 GLN CA C 13 54.500 0.3 . 1 . . . . 44 GLN CA . 15818 1 146 . 1 1 45 45 GLN CB C 13 32.300 0.3 . 1 . . . . 44 GLN CB . 15818 1 147 . 1 1 45 45 GLN CG C 13 34.100 0.3 . 1 . . . . 44 GLN CG . 15818 1 148 . 1 1 46 46 VAL CA C 13 59.600 0.3 . 1 . . . . 45 VAL CA . 15818 1 149 . 1 1 46 46 VAL CB C 13 33.500 0.3 . 1 . . . . 45 VAL CB . 15818 1 150 . 1 1 46 46 VAL CG1 C 13 22.400 0.3 . 2 . . . . 45 VAL CG1 . 15818 1 151 . 1 1 46 46 VAL CG2 C 13 20.700 0.3 . 2 . . . . 45 VAL CG2 . 15818 1 152 . 1 1 47 47 ASN CA C 13 51.600 0.3 . 1 . . . . 46 ASN CA . 15818 1 153 . 1 1 47 47 ASN CB C 13 39.000 0.3 . 1 . . . . 46 ASN CB . 15818 1 154 . 1 1 48 48 ARG CA C 13 53.700 0.3 . 1 . . . . 47 ARG CA . 15818 1 155 . 1 1 48 48 ARG CB C 13 32.000 0.3 . 1 . . . . 47 ARG CB . 15818 1 156 . 1 1 48 48 ARG CD C 13 44.000 0.3 . 1 . . . . 47 ARG CD . 15818 1 157 . 1 1 48 48 ARG CG C 13 24.000 0.3 . 1 . . . . 47 ARG CG . 15818 1 158 . 1 1 49 49 ALA CA C 13 52.200 0.3 . 1 . . . . 48 ALA CA . 15818 1 159 . 1 1 49 49 ALA CB C 13 17.800 0.3 . 1 . . . . 48 ALA CB . 15818 1 160 . 1 1 50 50 VAL CA C 13 59.600 0.3 . 1 . . . . 49 VAL CA . 15818 1 161 . 1 1 50 50 VAL CB C 13 33.700 0.3 . 1 . . . . 49 VAL CB . 15818 1 162 . 1 1 50 50 VAL CG1 C 13 22.400 0.3 . 2 . . . . 49 VAL CG1 . 15818 1 163 . 1 1 50 50 VAL CG2 C 13 20.400 0.3 . 2 . . . . 49 VAL CG2 . 15818 1 164 . 1 1 51 51 PRO CA C 13 62.400 0.3 . 1 . . . . 50 PRO CA . 15818 1 165 . 1 1 51 51 PRO CB C 13 32.500 0.3 . 1 . . . . 50 PRO CB . 15818 1 166 . 1 1 51 51 PRO CD C 13 51.200 0.3 . 1 . . . . 50 PRO CD . 15818 1 167 . 1 1 51 51 PRO CG C 13 27.500 0.3 . 1 . . . . 50 PRO CG . 15818 1 168 . 1 1 52 52 LEU CA C 13 57.800 0.3 . 1 . . . . 51 LEU CA . 15818 1 169 . 1 1 52 52 LEU CB C 13 42.700 0.3 . 1 . . . . 51 LEU CB . 15818 1 170 . 1 1 52 52 LEU CD1 C 13 25.200 0.3 . 2 . . . . 51 LEU CD1 . 15818 1 171 . 1 1 52 52 LEU CD2 C 13 24.800 0.3 . 2 . . . . 51 LEU CD2 . 15818 1 172 . 1 1 52 52 LEU CG C 13 27.200 0.3 . 1 . . . . 51 LEU CG . 15818 1 173 . 1 1 53 53 GLY CA C 13 45.400 0.3 . 1 . . . . 52 GLY CA . 15818 1 174 . 1 1 54 54 THR CA C 13 63.200 0.3 . 1 . . . . 53 THR CA . 15818 1 175 . 1 1 54 54 THR CB C 13 69.300 0.3 . 1 . . . . 53 THR CB . 15818 1 176 . 1 1 54 54 THR CG2 C 13 21.600 0.3 . 1 . . . . 53 THR CG2 . 15818 1 177 . 1 1 55 55 THR CA C 13 63.200 0.3 . 1 . . . . 54 THR CA . 15818 1 178 . 1 1 55 55 THR CB C 13 68.700 0.3 . 1 . . . . 54 THR CB . 15818 1 179 . 1 1 55 55 THR CG2 C 13 22.600 0.3 . 1 . . . . 54 THR CG2 . 15818 1 180 . 1 1 56 56 LEU CA C 13 55.600 0.3 . 1 . . . . 55 LEU CA . 15818 1 181 . 1 1 56 56 LEU CB C 13 42.300 0.3 . 1 . . . . 55 LEU CB . 15818 1 182 . 1 1 56 56 LEU CD1 C 13 26.200 0.3 . 2 . . . . 55 LEU CD1 . 15818 1 183 . 1 1 56 56 LEU CD2 C 13 25.300 0.3 . 2 . . . . 55 LEU CD2 . 15818 1 184 . 1 1 56 56 LEU CG C 13 28.500 0.3 . 1 . . . . 55 LEU CG . 15818 1 185 . 1 1 57 57 MET CA C 13 51.200 0.3 . 1 . . . . 56 MET CA . 15818 1 186 . 1 1 57 57 MET CB C 13 32.000 0.3 . 1 . . . . 56 MET CB . 15818 1 187 . 1 1 58 58 PRO CA C 13 66.100 0.3 . 1 . . . . 57 PRO CA . 15818 1 188 . 1 1 58 58 PRO CB C 13 32.800 0.3 . 1 . . . . 57 PRO CB . 15818 1 189 . 1 1 58 58 PRO CD C 13 50.600 0.3 . 1 . . . . 57 PRO CD . 15818 1 190 . 1 1 58 58 PRO CG C 13 27.800 0.3 . 1 . . . . 57 PRO CG . 15818 1 191 . 1 1 59 59 ASP CA C 13 54.700 0.3 . 1 . . . . 58 ASP CA . 15818 1 192 . 1 1 59 59 ASP CB C 13 39.900 0.3 . 1 . . . . 58 ASP CB . 15818 1 193 . 1 1 60 60 MET CA C 13 57.100 0.3 . 1 . . . . 59 MET CA . 15818 1 194 . 1 1 60 60 MET CB C 13 33.900 0.3 . 1 . . . . 59 MET CB . 15818 1 195 . 1 1 60 60 MET CG C 13 30.300 0.3 . 1 . . . . 59 MET CG . 15818 1 196 . 1 1 61 61 VAL CA C 13 61.300 0.3 . 1 . . . . 60 VAL CA . 15818 1 197 . 1 1 61 61 VAL CB C 13 33.400 0.3 . 1 . . . . 60 VAL CB . 15818 1 198 . 1 1 61 61 VAL CG1 C 13 21.300 0.3 . 2 . . . . 60 VAL CG1 . 15818 1 199 . 1 1 61 61 VAL CG2 C 13 22.100 0.3 . 2 . . . . 60 VAL CG2 . 15818 1 200 . 1 1 62 62 LYS CA C 13 58.200 0.3 . 1 . . . . 61 LYS CA . 15818 1 201 . 1 1 62 62 LYS CB C 13 31.600 0.3 . 1 . . . . 61 LYS CB . 15818 1 202 . 1 1 62 62 LYS CD C 13 26.000 0.3 . 1 . . . . 61 LYS CD . 15818 1 203 . 1 1 62 62 LYS CE C 13 42.700 0.3 . 1 . . . . 61 LYS CE . 15818 1 204 . 1 1 62 62 LYS CG C 13 30.500 0.3 . 1 . . . . 61 LYS CG . 15818 1 205 . 1 1 63 63 GLY CA C 13 45.600 0.3 . 1 . . . . 62 GLY CA . 15818 1 206 . 1 1 64 64 TYR CA C 13 62.300 0.3 . 1 . . . . 63 TYR CA . 15818 1 207 . 1 1 64 64 TYR CB C 13 39.100 0.3 . 1 . . . . 63 TYR CB . 15818 1 208 . 1 1 65 65 ALA CA C 13 53.400 0.3 . 1 . . . . 64 ALA CA . 15818 1 209 . 1 1 65 65 ALA CB C 13 18.900 0.3 . 1 . . . . 64 ALA CB . 15818 1 210 . 1 1 66 66 ALA CA C 13 52.400 0.3 . 1 . . . . 65 ALA CA . 15818 1 211 . 1 1 66 66 ALA CB C 13 19.000 0.3 . 1 . . . . 65 ALA CB . 15818 1 212 . 1 1 67 67 LEU CA C 13 55.300 0.3 . 1 . . . . 66 LEU CA . 15818 1 213 . 1 1 67 67 LEU CB C 13 41.900 0.3 . 1 . . . . 66 LEU CB . 15818 1 214 . 1 1 67 67 LEU CD1 C 13 24.800 0.3 . 2 . . . . 66 LEU CD1 . 15818 1 215 . 1 1 67 67 LEU CD2 C 13 23.200 0.3 . 2 . . . . 66 LEU CD2 . 15818 1 216 . 1 1 67 67 LEU CG C 13 26.900 0.3 . 1 . . . . 66 LEU CG . 15818 1 217 . 1 1 68 68 GLU CA C 13 56.700 0.3 . 1 . . . . 67 GLU CA . 15818 1 218 . 1 1 68 68 GLU CB C 13 30.200 0.3 . 1 . . . . 67 GLU CB . 15818 1 219 . 1 1 68 68 GLU CG C 13 36.200 0.3 . 1 . . . . 67 GLU CG . 15818 1 stop_ save_