data_6788 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6788 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . 'Conformational studies of the Ser133-phosphorylated kinase inducible domain of CREB' 'Structure analysis' . 6788 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'Assignments of the pSer133-KID domain of CREB free in solution' 6788 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . 6788 . . 6788 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6788 _Entry.Title ; Ser133-phosphorylated KID domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-23 _Entry.Accession_date 2005-08-24 _Entry.Last_release_date 2005-10-20 _Entry.Original_release_date 2005-10-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; kinase inducible domain of the rat c-AMP response element binding protein-CREB residues 101-160 with Ser133 phosphorylated ; _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 Ishwar Radhakrishnan . . . 6788 2 Gabriela Perez-Alvarado . C. . 6788 3 H. Dyson . Jane . 6788 4 Peter Wright . E. . 6788 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6788 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 6788 '15N chemical shifts' 56 6788 '1H chemical shifts' 117 6788 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 . . 2005-10-20 2005-08-23 original author . 6788 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 6784 'data appears on same publication' 6788 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6788 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9688563 _Citation.Full_citation ; Radhakrishnan, I., Perez-Alvarado, G. C., Dyson, H. J. and Wright, P.E. Conformational preferences in the Ser133-phosphorylated and non-phosphorylated forms of the kinase inducible transactivation domain of CREB. (1998) FEBS Letters 430, 317-322. ; _Citation.Title ; Conformational preferences in the Ser133-phosphorylated and non-phosphorylated forms of the kinase inducible transactivation domain of CREB ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 430 _Citation.Journal_issue 3 _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 317 _Citation.Page_last 322 _Citation.Year 1998 _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 Ishwar Radhakrishnan . . . 6788 1 2 Gabriela Perez-Alvarado . C. . 6788 1 3 H. Dyson . Jane . 6788 1 4 Peter Wright . E. . 6788 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ; protein phosphorylation, conformational change, transactivation domain structure, nuclear magnetic resonance spectroscopy ; 6788 1 'protein-protein interaction, transcription activation' 6788 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6788 _Assembly.ID 1 _Assembly.Name 'Ser133-phosphorylated KID' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Ser133-phosphorylated Kinase inducible domain of CREB' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6788 1 stop_ 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 'Ser133-phosphorylated KID' 1 $Ser133-phosphorylated_kinase_inducible_domain_of_CREB . . yes native yes no 1 'kinase inducible domain' 'Ser133 is phosphorylated' 6788 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'kinase inducible transactivation domain' 6788 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 'Ser133-phosphorylated kinase inducible domain of the CREB protein' 6788 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ser133-phosphorylated_kinase_inducible_domain_of_CREB _Entity.Sf_category entity _Entity.Sf_framecode Ser133-phosphorylated_kinase_inducible_domain_of_CREB _Entity.Entry_ID 6788 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ser133-phosphorylated KID domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details ; residues 101-160 of CREB with phosphorylation in Ser133 ; _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QISTIAESEDSQESVDSVTD SQKRREILSRRPXYRKILND LSSDAPGVPRIEEEKSEEET ; _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 SEP _Entity.Nonpolymer_comp_label $chem_comp_SEP _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6879 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18695 . KIX_3 . . . . . 56.67 34 100.00 100.00 2.09e-13 . . . . 6788 1 2 no BMRB 6784 . kinase_inducible_domain_of_CREB . . . . . 100.00 60 98.33 98.33 1.45e-30 . . . . 6788 1 3 no PDB 2LXT . "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" . . . . . 56.67 34 100.00 100.00 2.09e-13 . . . . 6788 1 4 no DBJ BAA36482 . "CREB [Taeniopygia guttata]" . . . . . 100.00 327 98.33 98.33 1.16e-29 . . . . 6788 1 5 no DBJ BAC32173 . "unnamed protein product [Mus musculus]" . . . . . 100.00 327 98.33 98.33 1.31e-29 . . . . 6788 1 6 no DBJ BAC32174 . "unnamed protein product [Mus musculus]" . . . . . 100.00 327 98.33 98.33 1.31e-29 . . . . 6788 1 7 no DBJ BAG11405 . "cAMP response element-binding protein [synthetic construct]" . . . . . 100.00 341 98.33 98.33 1.56e-29 . . . . 6788 1 8 no DBJ BAG35615 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 341 98.33 98.33 1.56e-29 . . . . 6788 1 9 no EMBL CAA32890 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 341 98.33 98.33 1.73e-29 . . . . 6788 1 10 no EMBL CAA39151 . "CREB protein [Homo sapiens]" . . . . . 100.00 341 98.33 98.33 1.56e-29 . . . . 6788 1 11 no EMBL CAA40347 . "CREB2 [Bos taurus]" . . . . . 100.00 325 98.33 98.33 1.43e-29 . . . . 6788 1 12 no EMBL CAA42620 . "delta CREB [Homo sapiens]" . . . . . 98.33 327 98.31 98.31 7.35e-29 . . . . 6788 1 13 no EMBL CAA47953 . "c-AMP-responsive-element binding protein delta [Mus musculus]" . . . . . 100.00 327 98.33 98.33 1.31e-29 . . . . 6788 1 14 no GB AAA35715 . "transactivator protein [Homo sapiens]" . . . . . 100.00 327 98.33 98.33 1.34e-29 . . . . 6788 1 15 no GB AAA35716 . "active transcription factor CREB-A [Homo sapiens]" . . . . . 100.00 327 98.33 98.33 1.34e-29 . . . . 6788 1 16 no GB AAA35717 . "active transcription factor CREB-B [Homo sapiens]" . . . . . 100.00 341 98.33 98.33 1.56e-29 . . . . 6788 1 17 no GB AAA37456 . "cAMP respone element binding protein [Mus musculus]" . . . . . 100.00 341 98.33 98.33 1.68e-29 . . . . 6788 1 18 no GB AAB20597 . "CREB327 [Homo sapiens]" . . . . . 100.00 327 98.33 98.33 1.34e-29 . . . . 6788 1 19 no PIR A40120 . "cAMP-responsive enhancer-binding protein CREB - human" . . . . . 100.00 326 98.33 98.33 1.45e-29 . . . . 6788 1 20 no PRF 1504306A . "cAMP regulated nuclear factor CREB" . . . . . 100.00 341 98.33 98.33 1.73e-29 . . . . 6788 1 21 no REF NP_001032815 . "cyclic AMP-responsive element-binding protein 1 isoform C [Mus musculus]" . . . . . 100.00 287 98.33 98.33 1.36e-29 . . . . 6788 1 22 no REF NP_001041721 . "cyclic AMP-responsive element-binding protein 1 [Taeniopygia guttata]" . . . . . 100.00 327 98.33 98.33 1.16e-29 . . . . 6788 1 23 no REF NP_001093399 . "cyclic AMP-responsive element-binding protein 1 [Sus scrofa]" . . . . . 100.00 327 98.33 98.33 1.34e-29 . . . . 6788 1 24 no REF NP_001153276 . "cyclic AMP-responsive element-binding protein 1 [Pongo abelii]" . . . . . 100.00 341 98.33 98.33 1.59e-29 . . . . 6788 1 25 no REF NP_001248049 . "cyclic AMP-responsive element-binding protein 1 [Macaca mulatta]" . . . . . 100.00 341 98.33 98.33 1.56e-29 . . . . 6788 1 26 no SP P15337 . "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [R" . . . . . 100.00 341 98.33 98.33 1.73e-29 . . . . 6788 1 27 no SP P16220 . "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [H" . . . . . 100.00 341 98.33 98.33 1.56e-29 . . . . 6788 1 28 no SP P27925 . "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1; A" . . . . . 100.00 325 98.33 98.33 1.43e-29 . . . . 6788 1 29 no SP Q01147 . "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [M" . . . . . 100.00 341 98.33 98.33 1.68e-29 . . . . 6788 1 30 no TPG DAA32469 . "TPA: cyclic AMP-responsive element-binding protein 1 [Bos taurus]" . . . . . 100.00 325 98.33 98.33 1.43e-29 . . . . 6788 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcriptional activation' 6788 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'Ser133-phosphorylated KID' 6788 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 1 101 GLN . 6788 1 2 102 ILE . 6788 1 3 103 SER . 6788 1 4 104 THR . 6788 1 5 105 ILE . 6788 1 6 106 ALA . 6788 1 7 107 GLU . 6788 1 8 108 SER . 6788 1 9 109 GLU . 6788 1 10 110 ASP . 6788 1 11 111 SER . 6788 1 12 112 GLN . 6788 1 13 113 GLU . 6788 1 14 114 SER . 6788 1 15 115 VAL . 6788 1 16 116 ASP . 6788 1 17 117 SER . 6788 1 18 118 VAL . 6788 1 19 119 THR . 6788 1 20 120 ASP . 6788 1 21 121 SER . 6788 1 22 122 GLN . 6788 1 23 123 LYS . 6788 1 24 124 ARG . 6788 1 25 125 ARG . 6788 1 26 126 GLU . 6788 1 27 127 ILE . 6788 1 28 128 LEU . 6788 1 29 129 SER . 6788 1 30 130 ARG . 6788 1 31 131 ARG . 6788 1 32 132 PRO . 6788 1 33 133 SEP . 6788 1 34 134 TYR . 6788 1 35 135 ARG . 6788 1 36 136 LYS . 6788 1 37 137 ILE . 6788 1 38 138 LEU . 6788 1 39 139 ASN . 6788 1 40 140 ASP . 6788 1 41 141 LEU . 6788 1 42 142 SER . 6788 1 43 143 SER . 6788 1 44 144 ASP . 6788 1 45 145 ALA . 6788 1 46 146 PRO . 6788 1 47 147 GLY . 6788 1 48 148 VAL . 6788 1 49 149 PRO . 6788 1 50 150 ARG . 6788 1 51 151 ILE . 6788 1 52 152 GLU . 6788 1 53 153 GLU . 6788 1 54 154 GLU . 6788 1 55 155 LYS . 6788 1 56 156 SER . 6788 1 57 157 GLU . 6788 1 58 158 GLU . 6788 1 59 159 GLU . 6788 1 60 160 THR . 6788 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 . GLN 1 1 6788 1 . ILE 2 2 6788 1 . SER 3 3 6788 1 . THR 4 4 6788 1 . ILE 5 5 6788 1 . ALA 6 6 6788 1 . GLU 7 7 6788 1 . SER 8 8 6788 1 . GLU 9 9 6788 1 . ASP 10 10 6788 1 . SER 11 11 6788 1 . GLN 12 12 6788 1 . GLU 13 13 6788 1 . SER 14 14 6788 1 . VAL 15 15 6788 1 . ASP 16 16 6788 1 . SER 17 17 6788 1 . VAL 18 18 6788 1 . THR 19 19 6788 1 . ASP 20 20 6788 1 . SER 21 21 6788 1 . GLN 22 22 6788 1 . LYS 23 23 6788 1 . ARG 24 24 6788 1 . ARG 25 25 6788 1 . GLU 26 26 6788 1 . ILE 27 27 6788 1 . LEU 28 28 6788 1 . SER 29 29 6788 1 . ARG 30 30 6788 1 . ARG 31 31 6788 1 . PRO 32 32 6788 1 . SEP 33 33 6788 1 . TYR 34 34 6788 1 . ARG 35 35 6788 1 . LYS 36 36 6788 1 . ILE 37 37 6788 1 . LEU 38 38 6788 1 . ASN 39 39 6788 1 . ASP 40 40 6788 1 . LEU 41 41 6788 1 . SER 42 42 6788 1 . SER 43 43 6788 1 . ASP 44 44 6788 1 . ALA 45 45 6788 1 . PRO 46 46 6788 1 . GLY 47 47 6788 1 . VAL 48 48 6788 1 . PRO 49 49 6788 1 . ARG 50 50 6788 1 . ILE 51 51 6788 1 . GLU 52 52 6788 1 . GLU 53 53 6788 1 . GLU 54 54 6788 1 . LYS 55 55 6788 1 . SER 56 56 6788 1 . GLU 57 57 6788 1 . GLU 58 58 6788 1 . GLU 59 59 6788 1 . THR 60 60 6788 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 6788 _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 $Ser133-phosphorylated_kinase_inducible_domain_of_CREB . 10116 organism yes . rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . nucleus . . . . . . CREBalpha . . . . 6788 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 6788 _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 $Ser133-phosphorylated_kinase_inducible_domain_of_CREB . 'recombinant technology' . 'E. coli' . 562 Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET-24a . Novagen . . . . 6788 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 6788 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 19 17:03:21 2011 ; _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 6788 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 6788 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6788 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 6788 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6788 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 6788 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 6788 SEP 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)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6788 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 6788 SEP 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 N . N . . N . . N 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 6788 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 6788 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 6788 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 6788 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 6788 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 6788 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 6788 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 6788 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 6788 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 6788 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 6788 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 6788 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 6788 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 6788 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 6788 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 6788 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 6788 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 6788 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 6788 SEP 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 N CA no N 1 . 6788 SEP 2 . SING N H no N 2 . 6788 SEP 3 . SING N H2 no N 3 . 6788 SEP 4 . SING CA CB no N 4 . 6788 SEP 5 . SING CA C no N 5 . 6788 SEP 6 . SING CA HA no N 6 . 6788 SEP 7 . SING CB OG no N 7 . 6788 SEP 8 . SING CB HB2 no N 8 . 6788 SEP 9 . SING CB HB3 no N 9 . 6788 SEP 10 . SING OG P no N 10 . 6788 SEP 11 . DOUB C O no N 11 . 6788 SEP 12 . SING C OXT no N 12 . 6788 SEP 13 . SING OXT HXT no N 13 . 6788 SEP 14 . DOUB P O1P no N 14 . 6788 SEP 15 . SING P O2P no N 15 . 6788 SEP 16 . SING P O3P no N 16 . 6788 SEP 17 . SING O2P HOP2 no N 17 . 6788 SEP 18 . SING O3P HOP3 no N 18 . 6788 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6788 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pKID, 20 mM Tris-d11, acetate-d4, pH 6.6, 50 mM NaCl, 0.2% NaN3, 90 % H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Ser133-phosphorylated KID domain (pKID)' [U-15N] 1 . 1 $Ser133-phosphorylated_kinase_inducible_domain_of_CREB . . 1.2 1.2 1.5 mM 0.1 . . . 6788 1 2 Tris-d11 . . . . . . . 20 . . mM . . . . 6788 1 3 NaCl . . . . . . . 50 . . mM . . . . 6788 1 4 NaN3 . . . . . . . 0.2 . . % . . . . 6788 1 5 H2O . . . . . . . 90 . . % . . . . 6788 1 6 D2O . . . . . . . 10 . . % . . . . 6788 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6788 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pKID, 20 mM Tris-d11, acetate-d4, pH 6.6, 50 mM NaCl, 0.2% NaN3, 90 % H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Ser133-phosphorylated KID domain (pKID)' '[U-15N; U-13C]' 1 . 1 $Ser133-phosphorylated_kinase_inducible_domain_of_CREB . . 1.2 1.2 1.5 mM 0.1 . . . 6788 2 2 Tris-d11 . . . . . . . 20 . . mM . . . . 6788 2 3 NaCl . . . . . . . 50 . . mM . . . . 6788 2 4 NaN3 . . . . . . . 0.2 . . % . . . . 6788 2 5 H2O . . . . . . . 90 . . % . . . . 6788 2 6 D2O . . . . . . . 10 . . % . . . . 6788 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6788 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 0.5 mM 6788 1 pH 6.6 0.05 pH 6788 1 pressure 1 0.2 atm 6788 1 temperature 288 0.1 K 6788 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix95 _Software.Sf_category software _Software.Sf_framecode Felix95 _Software.Entry_ID 6788 _Software.ID 1 _Software.Name Felix95 _Software.Version Felix95 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Molecular_Simulations_Inc.,_San_Diego . . 6788 1 stop_ save_ save_Felix97 _Software.Sf_category software _Software.Sf_framecode Felix97 _Software.Entry_ID 6788 _Software.ID 2 _Software.Name Felix97 _Software.Version Felix97 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Molecular_Simulations_Inc.,_San_Diego . . 6788 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6788 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6788 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6788 _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 15N-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 2 HNCACB no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 3 CBCA(CO)HN no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 4 HNCO no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 5 HCACO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 6 15N-TOCSY-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 7 15N-NOESY-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 8 13C-HSQC no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 6788 1 stop_ save_ save_15N-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-HSQC _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N13CA _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 . _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 . save_ save_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCACB _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H15N13CA _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 . _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 . save_ save_CBCA(CO)HN _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)HN _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)HN _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 . _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 . save_ save_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _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 . _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 . save_ save_HCACO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCACO _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HCACO _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 . _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 . save_ save_15N-TOCSY-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-TOCSY-HSQC _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 15N-TOCSY-HSQC _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 . _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 . save_ save_15N-NOESY-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-NOESY-HSQC _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 15N-NOESY-HSQC _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 . _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 . save_ save_13C-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C-HSQC _NMR_spec_expt.Entry_ID 6788 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 13C-HSQC _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 . _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6788 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6788 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6788 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6788 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6788 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.08 _Assigned_chem_shift_list.Chem_shift_15N_err 0.07 _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 15N-HSQC 1 $sample_1 isotropic 6788 1 2 HNCACB 2 $sample_2 isotropic 6788 1 3 CBCA(CO)HN 2 $sample_2 isotropic 6788 1 4 HNCO 2 $sample_2 isotropic 6788 1 5 HCACO 2 $sample_2 isotropic 6788 1 6 15N-TOCSY-HSQC 1 $sample_1 isotropic 6788 1 7 15N-NOESY-HSQC 1 $sample_1 isotropic 6788 1 8 13C-HSQC 2 $sample_2 isotropic 6788 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 $Felix95 . . 6788 1 2 $Felix97 . . 6788 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 1 1 GLN HA H 1 4.43 0.02 . . . . . . 101 GLN HA . 6788 1 2 . 1 1 1 1 GLN C C 13 175.43 0.08 . . . . . . 101 GLN C . 6788 1 3 . 1 1 1 1 GLN CA C 13 55.74 0.08 . . . . . . 101 GLN CA . 6788 1 4 . 1 1 1 1 GLN CB C 13 29.79 0.08 . . . . . . 101 GLN CB . 6788 1 5 . 1 1 2 2 ILE H H 1 8.49 0.02 . . . . . . 102 ILE HN . 6788 1 6 . 1 1 2 2 ILE HA H 1 4.19 0.02 . . . . . . 102 ILE HA . 6788 1 7 . 1 1 2 2 ILE C C 13 176.26 0.08 . . . . . . 102 ILE C . 6788 1 8 . 1 1 2 2 ILE CA C 13 61.28 0.08 . . . . . . 102 ILE CA . 6788 1 9 . 1 1 2 2 ILE CB C 13 38.87 0.08 . . . . . . 102 ILE CB . 6788 1 10 . 1 1 2 2 ILE N N 15 123.76 0.07 . . . . . . 102 ILE NN . 6788 1 11 . 1 1 3 3 SER H H 1 8.53 0.02 . . . . . . 103 SER HN . 6788 1 12 . 1 1 3 3 SER HA H 1 4.54 0.02 . . . . . . 103 SER HA . 6788 1 13 . 1 1 3 3 SER C C 13 174.68 0.08 . . . . . . 103 SER C . 6788 1 14 . 1 1 3 3 SER CA C 13 58.17 0.08 . . . . . . 103 SER CA . 6788 1 15 . 1 1 3 3 SER CB C 13 63.95 0.08 . . . . . . 103 SER CB . 6788 1 16 . 1 1 3 3 SER N N 15 120.22 0.07 . . . . . . 103 SER NN . 6788 1 17 . 1 1 4 4 THR H H 1 8.30 0.02 . . . . . . 104 THR HN . 6788 1 18 . 1 1 4 4 THR HA H 1 4.35 0.02 . . . . . . 104 THR HA . 6788 1 19 . 1 1 4 4 THR C C 13 174.47 0.08 . . . . . . 104 THR C . 6788 1 20 . 1 1 4 4 THR CA C 13 61.82 0.08 . . . . . . 104 THR CA . 6788 1 21 . 1 1 4 4 THR CB C 13 69.76 0.08 . . . . . . 104 THR CB . 6788 1 22 . 1 1 4 4 THR N N 15 116.56 0.07 . . . . . . 104 THR NN . 6788 1 23 . 1 1 5 5 ILE H H 1 8.15 0.02 . . . . . . 105 ILE HN . 6788 1 24 . 1 1 5 5 ILE HA H 1 4.13 0.02 . . . . . . 105 ILE HA . 6788 1 25 . 1 1 5 5 ILE C C 13 175.9 0.08 . . . . . . 105 ILE C . 6788 1 26 . 1 1 5 5 ILE CA C 13 61.19 0.08 . . . . . . 105 ILE CA . 6788 1 27 . 1 1 5 5 ILE CB C 13 38.71 0.08 . . . . . . 105 ILE CB . 6788 1 28 . 1 1 5 5 ILE N N 15 123.03 0.07 . . . . . . 105 ILE NN . 6788 1 29 . 1 1 6 6 ALA H H 1 8.42 0.02 . . . . . . 106 ALA HN . 6788 1 30 . 1 1 6 6 ALA HA H 1 4.29 0.02 . . . . . . 106 ALA HA . 6788 1 31 . 1 1 6 6 ALA C C 13 177.70 0.08 . . . . . . 106 ALA C . 6788 1 32 . 1 1 6 6 ALA CA C 13 52.51 0.08 . . . . . . 106 ALA CA . 6788 1 33 . 1 1 6 6 ALA CB C 13 19.33 0.08 . . . . . . 106 ALA CB . 6788 1 34 . 1 1 6 6 ALA N N 15 128.47 0.07 . . . . . . 106 ALA NN . 6788 1 35 . 1 1 7 7 GLU H H 1 8.45 0.02 . . . . . . 107 GLU HN . 6788 1 36 . 1 1 7 7 GLU HA H 1 4.24 0.02 . . . . . . 107 GLU HA . 6788 1 37 . 1 1 7 7 GLU C C 13 176.62 0.08 . . . . . . 107 GLU C . 6788 1 38 . 1 1 7 7 GLU CA C 13 56.66 0.08 . . . . . . 107 GLU CA . 6788 1 39 . 1 1 7 7 GLU CB C 13 30.32 0.08 . . . . . . 107 GLU CB . 6788 1 40 . 1 1 7 7 GLU N N 15 120.55 0.07 . . . . . . 107 GLU NN . 6788 1 41 . 1 1 8 8 SER H H 1 8.32 0.02 . . . . . . 108 SER HN . 6788 1 42 . 1 1 8 8 SER HA H 1 4.42 0.02 . . . . . . 108 SER HA . 6788 1 43 . 1 1 8 8 SER C C 13 174.71 0.08 . . . . . . 108 SER C . 6788 1 44 . 1 1 8 8 SER CA C 13 58.34 0.08 . . . . . . 108 SER CA . 6788 1 45 . 1 1 8 8 SER CB C 13 64.11 0.08 . . . . . . 108 SER CB . 6788 1 46 . 1 1 8 8 SER N N 15 116.32 0.07 . . . . . . 108 SER NN . 6788 1 47 . 1 1 9 9 GLU H H 1 8.57 0.02 . . . . . . 109 GLU HN . 6788 1 48 . 1 1 9 9 GLU HA H 1 4.29 0.02 . . . . . . 109 GLU HA . 6788 1 49 . 1 1 9 9 GLU C C 13 176.33 0.08 . . . . . . 109 GLU C . 6788 1 50 . 1 1 9 9 GLU CA C 13 56.76 0.08 . . . . . . 109 GLU CA . 6788 1 51 . 1 1 9 9 GLU CB C 13 30.33 0.08 . . . . . . 109 GLU CB . 6788 1 52 . 1 1 9 9 GLU N N 15 122.93 0.07 . . . . . . 109 GLU NN . 6788 1 53 . 1 1 10 10 ASP H H 1 8.39 0.02 . . . . . . 110 ASP HN . 6788 1 54 . 1 1 10 10 ASP HA H 1 4.60 0.02 . . . . . . 110 ASP HA . 6788 1 55 . 1 1 10 10 ASP C C 13 176.39 0.08 . . . . . . 110 ASP C . 6788 1 56 . 1 1 10 10 ASP CA C 13 54.44 0.08 . . . . . . 110 ASP CA . 6788 1 57 . 1 1 10 10 ASP CB C 13 41.22 0.08 . . . . . . 110 ASP CB . 6788 1 58 . 1 1 10 10 ASP N N 15 121.13 0.07 . . . . . . 110 ASP NN . 6788 1 59 . 1 1 11 11 SER H H 1 8.29 0.02 . . . . . . 111 SER HN . 6788 1 60 . 1 1 11 11 SER HA H 1 4.40 0.02 . . . . . . 111 SER HA . 6788 1 61 . 1 1 11 11 SER C C 13 174.83 0.08 . . . . . . 111 SER C . 6788 1 62 . 1 1 11 11 SER CA C 13 58.55 0.08 . . . . . . 111 SER CA . 6788 1 63 . 1 1 11 11 SER CB C 13 63.65 0.08 . . . . . . 111 SER CB . 6788 1 64 . 1 1 11 11 SER N N 15 116.37 0.07 . . . . . . 111 SER NN . 6788 1 65 . 1 1 12 12 GLN H H 1 8.49 0.02 . . . . . . 112 GLN HN . 6788 1 66 . 1 1 12 12 GLN HA H 1 4.30 0.02 . . . . . . 112 GLN HA . 6788 1 67 . 1 1 12 12 GLN C C 13 176.08 0.08 . . . . . . 112 GLN C . 6788 1 68 . 1 1 12 12 GLN CA C 13 56.01 0.08 . . . . . . 112 GLN CA . 6788 1 69 . 1 1 12 12 GLN CB C 13 29.43 0.08 . . . . . . 112 GLN CB . 6788 1 70 . 1 1 12 12 GLN N N 15 122.09 0.07 . . . . . . 112 GLN NN . 6788 1 71 . 1 1 13 13 GLU H H 1 8.43 0.02 . . . . . . 113 GLU HN . 6788 1 72 . 1 1 13 13 GLU HA H 1 4.25 0.02 . . . . . . 113 GLU HA . 6788 1 73 . 1 1 13 13 GLU C C 13 176.60 0.08 . . . . . . 113 GLU C . 6788 1 74 . 1 1 13 13 GLU CA C 13 56.80 0.08 . . . . . . 113 GLU CA . 6788 1 75 . 1 1 13 13 GLU CB C 13 30.35 0.08 . . . . . . 113 GLU CB . 6788 1 76 . 1 1 13 13 GLU N N 15 121.59 0.07 . . . . . . 113 GLU NN . 6788 1 77 . 1 1 14 14 SER H H 1 8.43 0.02 . . . . . . 114 SER HN . 6788 1 78 . 1 1 14 14 SER HA H 1 4.46 0.02 . . . . . . 114 SER HA . 6788 1 79 . 1 1 14 14 SER C C 13 174.20 0.08 . . . . . . 114 SER C . 6788 1 80 . 1 1 14 14 SER CA C 13 58.40 0.08 . . . . . . 114 SER CA . 6788 1 81 . 1 1 14 14 SER CB C 13 63.85 0.08 . . . . . . 114 SER CB . 6788 1 82 . 1 1 14 14 SER N N 15 117.15 0.07 . . . . . . 114 SER NN . 6788 1 83 . 1 1 15 15 VAL H H 1 8.30 0.02 . . . . . . 115 VAL HN . 6788 1 84 . 1 1 15 15 VAL HA H 1 4.12 0.02 . . . . . . 115 VAL HA . 6788 1 85 . 1 1 15 15 VAL C C 13 176.19 0.08 . . . . . . 115 VAL C . 6788 1 86 . 1 1 15 15 VAL CA C 13 62.71 0.08 . . . . . . 115 VAL CA . 6788 1 87 . 1 1 15 15 VAL CB C 13 32.64 0.08 . . . . . . 115 VAL CB . 6788 1 88 . 1 1 15 15 VAL N N 15 121.83 0.07 . . . . . . 115 VAL NN . 6788 1 89 . 1 1 16 16 ASP H H 1 8.39 0.02 . . . . . . 116 ASP HN . 6788 1 90 . 1 1 16 16 ASP HA H 1 4.60 0.02 . . . . . . 116 ASP HA . 6788 1 91 . 1 1 16 16 ASP C C 13 176.39 0.08 . . . . . . 116 ASP C . 6788 1 92 . 1 1 16 16 ASP CA C 13 54.59 0.08 . . . . . . 116 ASP CA . 6788 1 93 . 1 1 16 16 ASP CB C 13 41.22 0.08 . . . . . . 116 ASP CB . 6788 1 94 . 1 1 16 16 ASP N N 15 122.88 0.07 . . . . . . 116 ASP NN . 6788 1 95 . 1 1 17 17 SER H H 1 8.26 0.02 . . . . . . 117 SER HN . 6788 1 96 . 1 1 17 17 SER HA H 1 4.41 0.02 . . . . . . 117 SER HA . 6788 1 97 . 1 1 17 17 SER C C 13 175.08 0.08 . . . . . . 117 SER C . 6788 1 98 . 1 1 17 17 SER CA C 13 58.85 0.08 . . . . . . 117 SER CA . 6788 1 99 . 1 1 17 17 SER CB C 13 63.80 0.08 . . . . . . 117 SER CB . 6788 1 100 . 1 1 17 17 SER N N 15 116.14 0.07 . . . . . . 117 SER NN . 6788 1 101 . 1 1 18 18 VAL H H 1 8.19 0.02 . . . . . . 118 VAL HN . 6788 1 102 . 1 1 18 18 VAL HA H 1 4.10 0.02 . . . . . . 118 VAL HA . 6788 1 103 . 1 1 18 18 VAL C C 13 177.08 0.08 . . . . . . 118 VAL C . 6788 1 104 . 1 1 18 18 VAL CA C 13 63.33 0.08 . . . . . . 118 VAL CA . 6788 1 105 . 1 1 18 18 VAL CB C 13 32.36 0.08 . . . . . . 118 VAL CB . 6788 1 106 . 1 1 18 18 VAL N N 15 122.09 0.07 . . . . . . 118 VAL NN . 6788 1 107 . 1 1 19 19 THR H H 1 8.22 0.02 . . . . . . 119 THR HN . 6788 1 108 . 1 1 19 19 THR HA H 1 4.23 0.02 . . . . . . 119 THR HA . 6788 1 109 . 1 1 19 19 THR C C 13 175.14 0.08 . . . . . . 119 THR C . 6788 1 110 . 1 1 19 19 THR CA C 13 62.91 0.08 . . . . . . 119 THR CA . 6788 1 111 . 1 1 19 19 THR CB C 13 69.57 0.08 . . . . . . 119 THR CB . 6788 1 112 . 1 1 19 19 THR N N 15 116.93 0.07 . . . . . . 119 THR NN . 6788 1 113 . 1 1 20 20 ASP H H 1 8.36 0.02 . . . . . . 120 ASP HN . 6788 1 114 . 1 1 20 20 ASP HA H 1 4.54 0.02 . . . . . . 120 ASP HA . 6788 1 115 . 1 1 20 20 ASP C C 13 177.27 0.08 . . . . . . 120 ASP C . 6788 1 116 . 1 1 20 20 ASP CA C 13 55.36 0.08 . . . . . . 120 ASP CA . 6788 1 117 . 1 1 20 20 ASP CB C 13 41.15 0.08 . . . . . . 120 ASP CB . 6788 1 118 . 1 1 20 20 ASP N N 15 122.58 0.07 . . . . . . 120 ASP NN . 6788 1 119 . 1 1 21 21 SER H H 1 8.36 0.02 . . . . . . 121 SER HN . 6788 1 120 . 1 1 21 21 SER HA H 1 4.23 0.02 . . . . . . 121 SER HA . 6788 1 121 . 1 1 21 21 SER C C 13 175.89 0.08 . . . . . . 121 SER C . 6788 1 122 . 1 1 21 21 SER CA C 13 60.24 0.08 . . . . . . 121 SER CA . 6788 1 123 . 1 1 21 21 SER CB C 13 63.87 0.08 . . . . . . 121 SER CB . 6788 1 124 . 1 1 21 21 SER N N 15 116.40 0.07 . . . . . . 121 SER NN . 6788 1 125 . 1 1 22 22 GLN H H 1 8.28 0.02 . . . . . . 122 GLN HN . 6788 1 126 . 1 1 22 22 GLN HA H 1 4.12 0.02 . . . . . . 122 GLN HA . 6788 1 127 . 1 1 22 22 GLN C C 13 177.30 0.08 . . . . . . 122 GLN C . 6788 1 128 . 1 1 22 22 GLN CA C 13 57.59 0.08 . . . . . . 122 GLN CA . 6788 1 129 . 1 1 22 22 GLN CB C 13 28.62 0.08 . . . . . . 122 GLN CB . 6788 1 130 . 1 1 22 22 GLN N N 15 121.72 0.07 . . . . . . 122 GLN NN . 6788 1 131 . 1 1 23 23 LYS H H 1 8.11 0.02 . . . . . . 123 LYS HN . 6788 1 132 . 1 1 23 23 LYS HA H 1 4.15 0.02 . . . . . . 123 LYS HA . 6788 1 133 . 1 1 23 23 LYS C C 13 177.76 0.08 . . . . . . 123 LYS C . 6788 1 134 . 1 1 23 23 LYS CA C 13 57.75 0.08 . . . . . . 123 LYS CA . 6788 1 135 . 1 1 23 23 LYS CB C 13 32.46 0.08 . . . . . . 123 LYS CB . 6788 1 136 . 1 1 23 23 LYS N N 15 120.68 0.07 . . . . . . 123 LYS NN . 6788 1 137 . 1 1 24 24 ARG H H 1 8.14 0.02 . . . . . . 124 ARG HN . 6788 1 138 . 1 1 24 24 ARG HA H 1 4.13 0.02 . . . . . . 124 ARG HA . 6788 1 139 . 1 1 24 24 ARG C C 13 177.24 0.08 . . . . . . 124 ARG C . 6788 1 140 . 1 1 24 24 ARG CA C 13 57.70 0.08 . . . . . . 124 ARG CA . 6788 1 141 . 1 1 24 24 ARG CB C 13 30.40 0.08 . . . . . . 124 ARG CB . 6788 1 142 . 1 1 24 24 ARG N N 15 120.05 0.07 . . . . . . 124 ARG NN . 6788 1 143 . 1 1 25 25 ARG H H 1 8.12 0.02 . . . . . . 125 ARG HN . 6788 1 144 . 1 1 25 25 ARG HA H 1 4.13 0.02 . . . . . . 125 ARG HA . 6788 1 145 . 1 1 25 25 ARG C C 13 177.42 0.08 . . . . . . 125 ARG C . 6788 1 146 . 1 1 25 25 ARG CA C 13 57.64 0.08 . . . . . . 125 ARG CA . 6788 1 147 . 1 1 25 25 ARG CB C 13 30.49 0.08 . . . . . . 125 ARG CB . 6788 1 148 . 1 1 25 25 ARG N N 15 120.44 0.07 . . . . . . 125 ARG NN . 6788 1 149 . 1 1 26 26 GLU H H 1 8.27 0.02 . . . . . . 126 GLU HN . 6788 1 150 . 1 1 26 26 GLU HA H 1 4.13 0.02 . . . . . . 126 GLU HA . 6788 1 151 . 1 1 26 26 GLU C C 13 177.52 0.08 . . . . . . 126 GLU C . 6788 1 152 . 1 1 26 26 GLU CA C 13 57.79 0.08 . . . . . . 126 GLU CA . 6788 1 153 . 1 1 26 26 GLU CB C 13 29.90 0.08 . . . . . . 126 GLU CB . 6788 1 154 . 1 1 26 26 GLU N N 15 121.32 0.07 . . . . . . 126 GLU NN . 6788 1 155 . 1 1 27 27 ILE H H 1 8.08 0.02 . . . . . . 127 ILE HN . 6788 1 156 . 1 1 27 27 ILE HA H 1 3.92 0.02 . . . . . . 127 ILE HA . 6788 1 157 . 1 1 27 27 ILE C C 13 177.45 0.08 . . . . . . 127 ILE C . 6788 1 158 . 1 1 27 27 ILE CA C 13 62.68 0.08 . . . . . . 127 ILE CA . 6788 1 159 . 1 1 27 27 ILE CB C 13 38.31 0.08 . . . . . . 127 ILE CB . 6788 1 160 . 1 1 27 27 ILE N N 15 121.23 0.07 . . . . . . 127 ILE NN . 6788 1 161 . 1 1 28 28 LEU H H 1 8.19 0.02 . . . . . . 128 LEU HN . 6788 1 162 . 1 1 28 28 LEU HA H 1 4.17 0.02 . . . . . . 128 LEU HA . 6788 1 163 . 1 1 28 28 LEU C C 13 177.94 0.08 . . . . . . 128 LEU C . 6788 1 164 . 1 1 28 28 LEU CA C 13 56.13 0.08 . . . . . . 128 LEU CA . 6788 1 165 . 1 1 28 28 LEU CB C 13 42.00 0.08 . . . . . . 128 LEU CB . 6788 1 166 . 1 1 28 28 LEU N N 15 123.62 0.07 . . . . . . 128 LEU NN . 6788 1 167 . 1 1 29 29 SER H H 1 8.03 0.02 . . . . . . 129 SER HN . 6788 1 168 . 1 1 29 29 SER HA H 1 4.15 0.02 . . . . . . 129 SER HA . 6788 1 169 . 1 1 29 29 SER C C 13 174.26 0.08 . . . . . . 129 SER C . 6788 1 170 . 1 1 29 29 SER CA C 13 58.96 0.08 . . . . . . 129 SER CA . 6788 1 171 . 1 1 29 29 SER CB C 13 63.65 0.08 . . . . . . 129 SER CB . 6788 1 172 . 1 1 29 29 SER N N 15 114.67 0.07 . . . . . . 129 SER NN . 6788 1 173 . 1 1 30 30 ARG H H 1 7.88 0.02 . . . . . . 130 ARG HN . 6788 1 174 . 1 1 30 30 ARG HA H 1 4.29 0.02 . . . . . . 130 ARG HA . 6788 1 175 . 1 1 30 30 ARG C C 13 176.26 0.08 . . . . . . 130 ARG C . 6788 1 176 . 1 1 30 30 ARG CA C 13 55.95 0.08 . . . . . . 130 ARG CA . 6788 1 177 . 1 1 30 30 ARG CB C 13 31.02 0.08 . . . . . . 130 ARG CB . 6788 1 178 . 1 1 30 30 ARG N N 15 121.72 0.07 . . . . . . 130 ARG NN . 6788 1 179 . 1 1 31 31 ARG H H 1 8.32 0.02 . . . . . . 131 ARG HN . 6788 1 180 . 1 1 31 31 ARG HA H 1 4.54 0.02 . . . . . . 131 ARG HA . 6788 1 181 . 1 1 31 31 ARG CA C 13 54.28 0.08 . . . . . . 131 ARG CA . 6788 1 182 . 1 1 31 31 ARG CB C 13 30.15 0.08 . . . . . . 131 ARG CB . 6788 1 183 . 1 1 31 31 ARG N N 15 123.76 0.07 . . . . . . 131 ARG NN . 6788 1 184 . 1 1 32 32 PRO HA H 1 4.33 0.02 . . . . . . 132 PRO HA . 6788 1 185 . 1 1 32 32 PRO C C 13 177.33 0.08 . . . . . . 132 PRO C . 6788 1 186 . 1 1 32 32 PRO CA C 13 64.11 0.08 . . . . . . 132 PRO CA . 6788 1 187 . 1 1 32 32 PRO CB C 13 31.96 0.08 . . . . . . 132 PRO CB . 6788 1 188 . 1 1 33 33 SEP H H 1 8.89 0.02 . . . . . . 133 SER HN . 6788 1 189 . 1 1 33 33 SEP HA H 1 4.33 0.02 . . . . . . 133 SER HA . 6788 1 190 . 1 1 33 33 SEP C C 13 174.78 0.08 . . . . . . 133 SER C . 6788 1 191 . 1 1 33 33 SEP CA C 13 58.09 0.08 . . . . . . 133 SER CA . 6788 1 192 . 1 1 33 33 SEP CB C 13 65.63 0.08 . . . . . . 133 SER CB . 6788 1 193 . 1 1 33 33 SEP N N 15 114.82 0.07 . . . . . . 133 SER NN . 6788 1 194 . 1 1 34 34 TYR H H 1 8.13 0.02 . . . . . . 134 TYR HN . 6788 1 195 . 1 1 34 34 TYR HA H 1 4.39 0.02 . . . . . . 134 TYR HA . 6788 1 196 . 1 1 34 34 TYR C C 13 175.85 0.08 . . . . . . 134 TYR C . 6788 1 197 . 1 1 34 34 TYR CA C 13 59.12 0.08 . . . . . . 134 TYR CA . 6788 1 198 . 1 1 34 34 TYR CB C 13 38.62 0.08 . . . . . . 134 TYR CB . 6788 1 199 . 1 1 34 34 TYR N N 15 123.10 0.07 . . . . . . 134 TYR NN . 6788 1 200 . 1 1 35 35 ARG H H 1 7.96 0.02 . . . . . . 135 ARG HN . 6788 1 201 . 1 1 35 35 ARG HA H 1 4.11 0.02 . . . . . . 135 ARG HA . 6788 1 202 . 1 1 35 35 ARG C C 13 175.79 0.08 . . . . . . 135 ARG C . 6788 1 203 . 1 1 35 35 ARG CA C 13 56.25 0.08 . . . . . . 135 ARG CA . 6788 1 204 . 1 1 35 35 ARG CB C 13 30.85 0.08 . . . . . . 135 ARG CB . 6788 1 205 . 1 1 35 35 ARG N N 15 122.58 0.07 . . . . . . 135 ARG NN . 6788 1 206 . 1 1 36 36 LYS H H 1 8.11 0.02 . . . . . . 136 LYS HN . 6788 1 207 . 1 1 36 36 LYS HA H 1 4.13 0.02 . . . . . . 136 LYS HA . 6788 1 208 . 1 1 36 36 LYS C C 13 176.58 0.08 . . . . . . 136 LYS C . 6788 1 209 . 1 1 36 36 LYS CA C 13 56.87 0.08 . . . . . . 136 LYS CA . 6788 1 210 . 1 1 36 36 LYS CB C 13 32.89 0.08 . . . . . . 136 LYS CB . 6788 1 211 . 1 1 36 36 LYS N N 15 122.05 0.07 . . . . . . 136 LYS NN . 6788 1 212 . 1 1 37 37 ILE H H 1 8.06 0.02 . . . . . . 137 ILE HN . 6788 1 213 . 1 1 37 37 ILE HA H 1 4.03 0.02 . . . . . . 137 ILE HA . 6788 1 214 . 1 1 37 37 ILE C C 13 176.39 0.08 . . . . . . 137 ILE C . 6788 1 215 . 1 1 37 37 ILE CA C 13 61.42 0.08 . . . . . . 137 ILE CA . 6788 1 216 . 1 1 37 37 ILE CB C 13 38.38 0.08 . . . . . . 137 ILE CB . 6788 1 217 . 1 1 37 37 ILE N N 15 122.24 0.07 . . . . . . 137 ILE NN . 6788 1 218 . 1 1 38 38 LEU H H 1 8.25 0.02 . . . . . . 138 LEU HN . 6788 1 219 . 1 1 38 38 LEU HA H 1 4.29 0.02 . . . . . . 138 LEU HA . 6788 1 220 . 1 1 38 38 LEU C C 13 177.14 0.08 . . . . . . 138 LEU C . 6788 1 221 . 1 1 38 38 LEU CA C 13 55.31 0.08 . . . . . . 138 LEU CA . 6788 1 222 . 1 1 38 38 LEU CB C 13 42.25 0.08 . . . . . . 138 LEU CB . 6788 1 223 . 1 1 38 38 LEU N N 15 125.39 0.07 . . . . . . 138 LEU NN . 6788 1 224 . 1 1 39 39 ASN H H 1 8.36 0.02 . . . . . . 139 ASN HN . 6788 1 225 . 1 1 39 39 ASN HA H 1 4.62 0.02 . . . . . . 139 ASN HA . 6788 1 226 . 1 1 39 39 ASN C C 13 174.88 0.08 . . . . . . 139 ASN C . 6788 1 227 . 1 1 39 39 ASN CA C 13 53.44 0.08 . . . . . . 139 ASN CA . 6788 1 228 . 1 1 39 39 ASN CB C 13 38.99 0.08 . . . . . . 139 ASN CB . 6788 1 229 . 1 1 39 39 ASN N N 15 119.12 0.07 . . . . . . 139 ASN NN . 6788 1 230 . 1 1 40 40 ASP H H 1 8.30 0.02 . . . . . . 140 ASP HN . 6788 1 231 . 1 1 40 40 ASP HA H 1 4.54 0.02 . . . . . . 140 ASP HA . 6788 1 232 . 1 1 40 40 ASP C C 13 176.45 0.08 . . . . . . 140 ASP C . 6788 1 233 . 1 1 40 40 ASP CA C 13 54.50 0.08 . . . . . . 140 ASP CA . 6788 1 234 . 1 1 40 40 ASP CB C 13 41.03 0.08 . . . . . . 140 ASP CB . 6788 1 235 . 1 1 40 40 ASP N N 15 120.47 0.07 . . . . . . 140 ASP NN . 6788 1 236 . 1 1 41 41 LEU H H 1 8.25 0.02 . . . . . . 141 LEU HN . 6788 1 237 . 1 1 41 41 LEU HA H 1 4.33 0.02 . . . . . . 141 LEU HA . 6788 1 238 . 1 1 41 41 LEU C C 13 177.83 0.08 . . . . . . 141 LEU C . 6788 1 239 . 1 1 41 41 LEU CA C 13 55.39 0.08 . . . . . . 141 LEU CA . 6788 1 240 . 1 1 41 41 LEU CB C 13 42.00 0.08 . . . . . . 141 LEU CB . 6788 1 241 . 1 1 41 41 LEU N N 15 122.31 0.07 . . . . . . 141 LEU NN . 6788 1 242 . 1 1 42 42 SER H H 1 8.36 0.02 . . . . . . 142 SER HN . 6788 1 243 . 1 1 42 42 SER HA H 1 4.41 0.02 . . . . . . 142 SER HA . 6788 1 244 . 1 1 42 42 SER C C 13 174.87 0.08 . . . . . . 142 SER C . 6788 1 245 . 1 1 42 42 SER CA C 13 58.84 0.08 . . . . . . 142 SER CA . 6788 1 246 . 1 1 42 42 SER CB C 13 63.90 0.08 . . . . . . 142 SER CB . 6788 1 247 . 1 1 42 42 SER N N 15 116.19 0.07 . . . . . . 142 SER NN . 6788 1 248 . 1 1 43 43 SER H H 1 8.31 0.02 . . . . . . 143 SER HN . 6788 1 249 . 1 1 43 43 SER HA H 1 4.43 0.02 . . . . . . 143 SER HA . 6788 1 250 . 1 1 43 43 SER C C 13 174.92 0.08 . . . . . . 143 SER C . 6788 1 251 . 1 1 43 43 SER CA C 13 58.49 0.08 . . . . . . 143 SER CA . 6788 1 252 . 1 1 43 43 SER CB C 13 63.97 0.08 . . . . . . 143 SER CB . 6788 1 253 . 1 1 43 43 SER N N 15 117.49 0.07 . . . . . . 143 SER NN . 6788 1 254 . 1 1 44 44 ASP H H 1 8.28 0.02 . . . . . . 144 ASP HN . 6788 1 255 . 1 1 44 44 ASP HA H 1 4.58 0.02 . . . . . . 144 ASP HA . 6788 1 256 . 1 1 44 44 ASP C C 13 175.52 0.08 . . . . . . 144 ASP C . 6788 1 257 . 1 1 44 44 ASP CA C 13 54.21 0.08 . . . . . . 144 ASP CA . 6788 1 258 . 1 1 44 44 ASP CB C 13 41.16 0.08 . . . . . . 144 ASP CB . 6788 1 259 . 1 1 44 44 ASP N N 15 121.96 0.07 . . . . . . 144 ASP NN . 6788 1 260 . 1 1 45 45 ALA H H 1 8.13 0.02 . . . . . . 145 ALA HN . 6788 1 261 . 1 1 45 45 ALA HA H 1 4.55 0.02 . . . . . . 145 ALA HA . 6788 1 262 . 1 1 45 45 ALA C C 13 175.34 0.08 . . . . . . 145 ALA C . 6788 1 263 . 1 1 45 45 ALA CA C 13 50.63 0.08 . . . . . . 145 ALA CA . 6788 1 264 . 1 1 45 45 ALA CB C 13 18.32 0.08 . . . . . . 145 ALA CB . 6788 1 265 . 1 1 45 45 ALA N N 15 125.10 0.07 . . . . . . 145 ALA NN . 6788 1 266 . 1 1 46 46 PRO HA H 1 4.39 0.02 . . . . . . 146 PRO HA . 6788 1 267 . 1 1 46 46 PRO C C 13 177.70 0.08 . . . . . . 146 PRO C . 6788 1 268 . 1 1 46 46 PRO CA C 13 63.36 0.08 . . . . . . 146 PRO CA . 6788 1 269 . 1 1 46 46 PRO CB C 13 32.11 0.08 . . . . . . 146 PRO CB . 6788 1 270 . 1 1 47 47 GLY H H 1 8.49 0.02 . . . . . . 147 GLY HN . 6788 1 271 . 1 1 47 47 GLY HA2 H 1 3.92 0.02 . . . . . . 147 GLY HA+ . 6788 1 272 . 1 1 47 47 GLY HA3 H 1 3.86 0.02 . . . . . . 147 GLY HA- . 6788 1 273 . 1 1 47 47 GLY C C 13 173.83 0.08 . . . . . . 147 GLY C . 6788 1 274 . 1 1 47 47 GLY CA C 13 45.14 0.08 . . . . . . 147 GLY CA . 6788 1 275 . 1 1 47 47 GLY N N 15 109.14 0.07 . . . . . . 147 GLY NN . 6788 1 276 . 1 1 48 48 VAL H H 1 7.95 0.02 . . . . . . 148 VAL HN . 6788 1 277 . 1 1 48 48 VAL HA H 1 4.40 0.02 . . . . . . 148 VAL HA . 6788 1 278 . 1 1 48 48 VAL C C 13 174.48 0.08 . . . . . . 148 VAL C . 6788 1 279 . 1 1 48 48 VAL CA C 13 59.90 0.08 . . . . . . 148 VAL CA . 6788 1 280 . 1 1 48 48 VAL CB C 13 32.62 0.08 . . . . . . 148 VAL CB . 6788 1 281 . 1 1 48 48 VAL N N 15 120.94 0.07 . . . . . . 148 VAL NN . 6788 1 282 . 1 1 49 49 PRO HA H 1 4.36 0.02 . . . . . . 149 PRO HA . 6788 1 283 . 1 1 49 49 PRO C C 13 176.60 0.08 . . . . . . 149 PRO C . 6788 1 284 . 1 1 49 49 PRO CA C 13 63.23 0.08 . . . . . . 149 PRO CA . 6788 1 285 . 1 1 50 50 ARG H H 1 8.50 0.02 . . . . . . 150 ARG HN . 6788 1 286 . 1 1 50 50 ARG HA H 1 4.31 0.02 . . . . . . 150 ARG HA . 6788 1 287 . 1 1 50 50 ARG C C 13 176.33 0.08 . . . . . . 150 ARG C . 6788 1 288 . 1 1 50 50 ARG CA C 13 55.90 0.08 . . . . . . 150 ARG CA . 6788 1 289 . 1 1 50 50 ARG CB C 13 31.06 0.08 . . . . . . 150 ARG CB . 6788 1 290 . 1 1 50 50 ARG N N 15 122.26 0.07 . . . . . . 150 ARG NN . 6788 1 291 . 1 1 51 51 ILE H H 1 8.37 0.02 . . . . . . 151 ILE HN . 6788 1 292 . 1 1 51 51 ILE HA H 1 4.13 0.02 . . . . . . 151 ILE HA . 6788 1 293 . 1 1 51 51 ILE C C 13 176.24 0.08 . . . . . . 151 ILE C . 6788 1 294 . 1 1 51 51 ILE CA C 13 61.18 0.08 . . . . . . 151 ILE CA . 6788 1 295 . 1 1 51 51 ILE CB C 13 38.63 0.08 . . . . . . 151 ILE CB . 6788 1 296 . 1 1 51 51 ILE N N 15 123.48 0.07 . . . . . . 151 ILE NN . 6788 1 297 . 1 1 52 52 GLU H H 1 8.60 0.02 . . . . . . 152 GLU HN . 6788 1 298 . 1 1 52 52 GLU HA H 1 4.27 0.02 . . . . . . 152 GLU HA . 6788 1 299 . 1 1 52 52 GLU C C 13 176.27 0.08 . . . . . . 152 GLU C . 6788 1 300 . 1 1 52 52 GLU CA C 13 56.40 0.08 . . . . . . 152 GLU CA . 6788 1 301 . 1 1 52 52 GLU CB C 13 30.31 0.08 . . . . . . 152 GLU CB . 6788 1 302 . 1 1 52 52 GLU N N 15 125.30 0.07 . . . . . . 152 GLU NN . 6788 1 303 . 1 1 53 53 GLU H H 1 8.47 0.02 . . . . . . 153 GLU HN . 6788 1 304 . 1 1 53 53 GLU HA H 1 4.24 0.02 . . . . . . 153 GLU HA . 6788 1 305 . 1 1 53 53 GLU C C 13 176.33 0.08 . . . . . . 153 GLU C . 6788 1 306 . 1 1 53 53 GLU CA C 13 56.48 0.08 . . . . . . 153 GLU CA . 6788 1 307 . 1 1 53 53 GLU CB C 13 30.60 0.08 . . . . . . 153 GLU CB . 6788 1 308 . 1 1 53 53 GLU N N 15 122.31 0.07 . . . . . . 153 GLU NN . 6788 1 309 . 1 1 54 54 GLU H H 1 8.51 0.02 . . . . . . 154 GLU HN . 6788 1 310 . 1 1 54 54 GLU HA H 1 4.23 0.02 . . . . . . 154 GLU HA . 6788 1 311 . 1 1 54 54 GLU C C 13 176.27 0.08 . . . . . . 154 GLU C . 6788 1 312 . 1 1 54 54 GLU CA C 13 56.49 0.08 . . . . . . 154 GLU CA . 6788 1 313 . 1 1 54 54 GLU CB C 13 30.38 0.08 . . . . . . 154 GLU CB . 6788 1 314 . 1 1 54 54 GLU N N 15 122.68 0.07 . . . . . . 154 GLU NN . 6788 1 315 . 1 1 55 55 LYS H H 1 8.47 0.02 . . . . . . 155 LYS HN . 6788 1 316 . 1 1 55 55 LYS HA H 1 4.37 0.02 . . . . . . 155 LYS HA . 6788 1 317 . 1 1 55 55 LYS C C 13 176.51 0.08 . . . . . . 155 LYS C . 6788 1 318 . 1 1 55 55 LYS CA C 13 56.01 0.08 . . . . . . 155 LYS CA . 6788 1 319 . 1 1 55 55 LYS CB C 13 33.39 0.08 . . . . . . 155 LYS CB . 6788 1 320 . 1 1 55 55 LYS N N 15 123.49 0.07 . . . . . . 155 LYS NN . 6788 1 321 . 1 1 56 56 SER H H 1 8.57 0.02 . . . . . . 156 SER HN . 6788 1 322 . 1 1 56 56 SER HA H 1 4.44 0.02 . . . . . . 156 SER HA . 6788 1 323 . 1 1 56 56 SER C C 13 174.76 0.08 . . . . . . 156 SER C . 6788 1 324 . 1 1 56 56 SER CA C 13 58.26 0.08 . . . . . . 156 SER CA . 6788 1 325 . 1 1 56 56 SER CB C 13 64.02 0.08 . . . . . . 156 SER CB . 6788 1 326 . 1 1 56 56 SER N N 15 118.36 0.07 . . . . . . 156 SER NN . 6788 1 327 . 1 1 57 57 GLU H H 1 8.63 0.02 . . . . . . 157 GLU HN . 6788 1 328 . 1 1 57 57 GLU HA H 1 4.29 0.02 . . . . . . 157 GLU HA . 6788 1 329 . 1 1 57 57 GLU C C 13 176.51 0.08 . . . . . . 157 GLU C . 6788 1 330 . 1 1 57 57 GLU CA C 13 56.63 0.08 . . . . . . 157 GLU CA . 6788 1 331 . 1 1 57 57 GLU CB C 13 30.33 0.08 . . . . . . 157 GLU CB . 6788 1 332 . 1 1 57 57 GLU N N 15 123.04 0.07 . . . . . . 157 GLU NN . 6788 1 333 . 1 1 58 58 GLU H H 1 8.45 0.02 . . . . . . 158 GLU HN . 6788 1 334 . 1 1 58 58 GLU HA H 1 4.27 0.02 . . . . . . 158 GLU HA . 6788 1 335 . 1 1 58 58 GLU C C 13 176.39 0.08 . . . . . . 158 GLU C . 6788 1 336 . 1 1 58 58 GLU CA C 13 56.49 0.08 . . . . . . 158 GLU CA . 6788 1 337 . 1 1 58 58 GLU CB C 13 30.49 0.08 . . . . . . 158 GLU CB . 6788 1 338 . 1 1 58 58 GLU N N 15 121.32 0.07 . . . . . . 158 GLU NN . 6788 1 339 . 1 1 59 59 GLU H H 1 8.46 0.02 . . . . . . 159 GLU HN . 6788 1 340 . 1 1 59 59 GLU HA H 1 4.33 0.02 . . . . . . 159 GLU HA . 6788 1 341 . 1 1 59 59 GLU C C 13 175.90 0.08 . . . . . . 159 GLU C . 6788 1 342 . 1 1 59 59 GLU CA C 13 56.58 0.08 . . . . . . 159 GLU CA . 6788 1 343 . 1 1 59 59 GLU CB C 13 30.50 0.08 . . . . . . 159 GLU CB . 6788 1 344 . 1 1 59 59 GLU N N 15 122.64 0.07 . . . . . . 159 GLU NN . 6788 1 345 . 1 1 60 60 THR H H 1 7.90 0.02 . . . . . . 160 THR HN . 6788 1 346 . 1 1 60 60 THR HA H 1 4.11 0.02 . . . . . . 160 THR HA . 6788 1 347 . 1 1 60 60 THR C C 13 179.32 0.08 . . . . . . 160 THR C . 6788 1 348 . 1 1 60 60 THR CA C 13 63.36 0.08 . . . . . . 160 THR CA . 6788 1 349 . 1 1 60 60 THR CB C 13 70.86 0.08 . . . . . . 160 THR CB . 6788 1 350 . 1 1 60 60 THR N N 15 120.76 0.07 . . . . . . 160 THR NN . 6788 1 stop_ save_