data_27065 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27065 _Entry.Title ; 13C, 15N chemical shift assignments of MAK33 VL S20N amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-06 _Entry.Accession_date 2017-04-06 _Entry.Last_release_date 2017-04-06 _Entry.Original_release_date 2017-04-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Manuel Hora . . . . 27065 2 Riddhiman Sarkar . . . . 27065 3 Vanessa Morris . . . . 27065 4 Kai Xue . . . . 27065 5 Elke Prade . . . . 27065 6 Emma Harding . . . . 27065 7 Johannes Buchner . . . . 27065 8 Bernd Reif . . . . 27065 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Reif group, TUM' . 27065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 27065 '15N chemical shifts' 34 27065 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-08-11 2017-04-06 update BMRB 'update entry citation' 27065 1 . . 2017-04-27 2017-04-06 original author 'original release' 27065 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27065 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.pone.0181799 _Citation.PubMed_ID 28746363 _Citation.Full_citation . _Citation.Title ; MAK33 antibody light chain amyloid fibrils are similar to oligomeric precursors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 12 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0181799 _Citation.Page_last e0181799 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Manuel Hora M. . . . 27065 1 2 Riddhiman Sarkar R. . . . 27065 1 3 Vanessa Morris V. . . . 27065 1 4 Kai Xue K. . . . 27065 1 5 Elke Prade E. . . . 27065 1 6 Emma Harding E. . . . 27065 1 7 Johannes Buchner J. . . . 27065 1 8 Bernd Reif B. . . . 27065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27065 _Assembly.ID 1 _Assembly.Name 'MAK33 VL amyloid fibril' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'MAK33 VL amyloid fibril' 1 $MAK33_VL A . yes 'amyloid fibril' no no . . . 27065 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 88 88 SG . . . . . . . . . . 27065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MAK33_VL _Entity.Sf_category entity _Entity.Sf_framecode MAK33_VL _Entity.Entry_ID 27065 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MAK33_VL _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 ; DIVLTQSPATLSVTPGDSVN LSCRASQSISNNLHWYQQKS HESPRLLIKYASQSISGIPS RFSGSGSGTDFTLSINSVET EDFGMYFCQQSNSWPLTFGA GTKLELKR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'this is the variable domain of an antibody light chain' _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation S20N _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 27065 1 2 . ILE . 27065 1 3 . VAL . 27065 1 4 . LEU . 27065 1 5 . THR . 27065 1 6 . GLN . 27065 1 7 . SER . 27065 1 8 . PRO . 27065 1 9 . ALA . 27065 1 10 . THR . 27065 1 11 . LEU . 27065 1 12 . SER . 27065 1 13 . VAL . 27065 1 14 . THR . 27065 1 15 . PRO . 27065 1 16 . GLY . 27065 1 17 . ASP . 27065 1 18 . SER . 27065 1 19 . VAL . 27065 1 20 . ASN . 27065 1 21 . LEU . 27065 1 22 . SER . 27065 1 23 . CYS . 27065 1 24 . ARG . 27065 1 25 . ALA . 27065 1 26 . SER . 27065 1 27 . GLN . 27065 1 28 . SER . 27065 1 29 . ILE . 27065 1 30 . SER . 27065 1 31 . ASN . 27065 1 32 . ASN . 27065 1 33 . LEU . 27065 1 34 . HIS . 27065 1 35 . TRP . 27065 1 36 . TYR . 27065 1 37 . GLN . 27065 1 38 . GLN . 27065 1 39 . LYS . 27065 1 40 . SER . 27065 1 41 . HIS . 27065 1 42 . GLU . 27065 1 43 . SER . 27065 1 44 . PRO . 27065 1 45 . ARG . 27065 1 46 . LEU . 27065 1 47 . LEU . 27065 1 48 . ILE . 27065 1 49 . LYS . 27065 1 50 . TYR . 27065 1 51 . ALA . 27065 1 52 . SER . 27065 1 53 . GLN . 27065 1 54 . SER . 27065 1 55 . ILE . 27065 1 56 . SER . 27065 1 57 . GLY . 27065 1 58 . ILE . 27065 1 59 . PRO . 27065 1 60 . SER . 27065 1 61 . ARG . 27065 1 62 . PHE . 27065 1 63 . SER . 27065 1 64 . GLY . 27065 1 65 . SER . 27065 1 66 . GLY . 27065 1 67 . SER . 27065 1 68 . GLY . 27065 1 69 . THR . 27065 1 70 . ASP . 27065 1 71 . PHE . 27065 1 72 . THR . 27065 1 73 . LEU . 27065 1 74 . SER . 27065 1 75 . ILE . 27065 1 76 . ASN . 27065 1 77 . SER . 27065 1 78 . VAL . 27065 1 79 . GLU . 27065 1 80 . THR . 27065 1 81 . GLU . 27065 1 82 . ASP . 27065 1 83 . PHE . 27065 1 84 . GLY . 27065 1 85 . MET . 27065 1 86 . TYR . 27065 1 87 . PHE . 27065 1 88 . CYS . 27065 1 89 . GLN . 27065 1 90 . GLN . 27065 1 91 . SER . 27065 1 92 . ASN . 27065 1 93 . SER . 27065 1 94 . TRP . 27065 1 95 . PRO . 27065 1 96 . LEU . 27065 1 97 . THR . 27065 1 98 . PHE . 27065 1 99 . GLY . 27065 1 100 . ALA . 27065 1 101 . GLY . 27065 1 102 . THR . 27065 1 103 . LYS . 27065 1 104 . LEU . 27065 1 105 . GLU . 27065 1 106 . LEU . 27065 1 107 . LYS . 27065 1 108 . ARG . 27065 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 . ASP 1 1 27065 1 . ILE 2 2 27065 1 . VAL 3 3 27065 1 . LEU 4 4 27065 1 . THR 5 5 27065 1 . GLN 6 6 27065 1 . SER 7 7 27065 1 . PRO 8 8 27065 1 . ALA 9 9 27065 1 . THR 10 10 27065 1 . LEU 11 11 27065 1 . SER 12 12 27065 1 . VAL 13 13 27065 1 . THR 14 14 27065 1 . PRO 15 15 27065 1 . GLY 16 16 27065 1 . ASP 17 17 27065 1 . SER 18 18 27065 1 . VAL 19 19 27065 1 . ASN 20 20 27065 1 . LEU 21 21 27065 1 . SER 22 22 27065 1 . CYS 23 23 27065 1 . ARG 24 24 27065 1 . ALA 25 25 27065 1 . SER 26 26 27065 1 . GLN 27 27 27065 1 . SER 28 28 27065 1 . ILE 29 29 27065 1 . SER 30 30 27065 1 . ASN 31 31 27065 1 . ASN 32 32 27065 1 . LEU 33 33 27065 1 . HIS 34 34 27065 1 . TRP 35 35 27065 1 . TYR 36 36 27065 1 . GLN 37 37 27065 1 . GLN 38 38 27065 1 . LYS 39 39 27065 1 . SER 40 40 27065 1 . HIS 41 41 27065 1 . GLU 42 42 27065 1 . SER 43 43 27065 1 . PRO 44 44 27065 1 . ARG 45 45 27065 1 . LEU 46 46 27065 1 . LEU 47 47 27065 1 . ILE 48 48 27065 1 . LYS 49 49 27065 1 . TYR 50 50 27065 1 . ALA 51 51 27065 1 . SER 52 52 27065 1 . GLN 53 53 27065 1 . SER 54 54 27065 1 . ILE 55 55 27065 1 . SER 56 56 27065 1 . GLY 57 57 27065 1 . ILE 58 58 27065 1 . PRO 59 59 27065 1 . SER 60 60 27065 1 . ARG 61 61 27065 1 . PHE 62 62 27065 1 . SER 63 63 27065 1 . GLY 64 64 27065 1 . SER 65 65 27065 1 . GLY 66 66 27065 1 . SER 67 67 27065 1 . GLY 68 68 27065 1 . THR 69 69 27065 1 . ASP 70 70 27065 1 . PHE 71 71 27065 1 . THR 72 72 27065 1 . LEU 73 73 27065 1 . SER 74 74 27065 1 . ILE 75 75 27065 1 . ASN 76 76 27065 1 . SER 77 77 27065 1 . VAL 78 78 27065 1 . GLU 79 79 27065 1 . THR 80 80 27065 1 . GLU 81 81 27065 1 . ASP 82 82 27065 1 . PHE 83 83 27065 1 . GLY 84 84 27065 1 . MET 85 85 27065 1 . TYR 86 86 27065 1 . PHE 87 87 27065 1 . CYS 88 88 27065 1 . GLN 89 89 27065 1 . GLN 90 90 27065 1 . SER 91 91 27065 1 . ASN 92 92 27065 1 . SER 93 93 27065 1 . TRP 94 94 27065 1 . PRO 95 95 27065 1 . LEU 96 96 27065 1 . THR 97 97 27065 1 . PHE 98 98 27065 1 . GLY 99 99 27065 1 . ALA 100 100 27065 1 . GLY 101 101 27065 1 . THR 102 102 27065 1 . LYS 103 103 27065 1 . LEU 104 104 27065 1 . GLU 105 105 27065 1 . LEU 106 106 27065 1 . LYS 107 107 27065 1 . ARG 108 108 27065 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 27065 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MAK33_VL . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27065 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 27065 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MAK33_VL . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 'BL 21' . . . . 'pET 28a' . . . 27065 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27065 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'MAK33 VL' '[U-13C; U-15N]' . . 1 $MAK33_VL . . . . . mM . . . . 27065 1 2 'acetic acid' 'natural abundance' . . . . . . 25 . . mM . . . . 27065 1 3 'phosphoric acid' 'natural abundance' . . . . . . 25 . . mM . . . . 27065 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27065 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 27065 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 27065 _Sample_condition_list.ID 1 _Sample_condition_list.Details '273 K was set temperature; MAS heated the sample above 273 K' 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' 175 . mM 27065 1 pH 2 . pH 27065 1 pressure 1 . atm 27065 1 temperature 273 . K 27065 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 27065 _Software.ID 1 _Software.Name CcpNMR_Analysis _Software.Version 2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27065 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27065 1 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 27065 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 27065 _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 . . . 27065 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 27065 _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 PDSD (50 ms)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 2 '2D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 3 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 4 '2D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 5 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 6 '2D NCACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 7 '3D NCACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 8 '2D NcoCACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 9 '3D NCOCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 10 '3D CANCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 11 '2D 15N INEPT' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27065 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27065 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 MLF 'methyl carbon' . . . . ppm 54.4 external direct 1 . . . . . 27065 1 N 15 MLF nitrogen . . . . ppm 116.2 external direct 1 . . . . . 27065 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 27065 _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 . _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 PDSD (50 ms)' . . . 27065 1 2 '2D NCACX' . . . 27065 1 3 '3D NCACX' . . . 27065 1 4 '2D NCOCX' . . . 27065 1 5 '3D NCOCX' . . . 27065 1 6 '2D NCACB' . . . 27065 1 7 '3D NCACB' . . . 27065 1 8 '2D NcoCACB' . . . 27065 1 9 '3D NCOCA' . . . 27065 1 10 '3D CANCO' . . . 27065 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 49 49 LYS C C 13 173.792 0.089 . 1 . . . . 49 LYS C . 27065 1 2 . 1 1 49 49 LYS CA C 13 52.898 0.000 . 1 . . . . 49 LYS CA . 27065 1 3 . 1 1 50 50 TYR C C 13 171.732 0.054 . 1 . . . . 50 TYR C . 27065 1 4 . 1 1 50 50 TYR CA C 13 54.675 0.152 . 1 . . . . 50 TYR CA . 27065 1 5 . 1 1 50 50 TYR CB C 13 39.580 0.148 . 1 . . . . 50 TYR CB . 27065 1 6 . 1 1 50 50 TYR N N 15 121.513 0.091 . 1 . . . . 50 TYR N . 27065 1 7 . 1 1 51 51 ALA C C 13 171.479 0.065 . 1 . . . . 51 ALA C . 27065 1 8 . 1 1 51 51 ALA CA C 13 50.158 0.068 . 1 . . . . 51 ALA CA . 27065 1 9 . 1 1 51 51 ALA CB C 13 19.174 0.009 . 1 . . . . 51 ALA CB . 27065 1 10 . 1 1 51 51 ALA N N 15 130.104 0.130 . 1 . . . . 51 ALA N . 27065 1 11 . 1 1 52 52 SER C C 13 171.283 0.000 . 1 . . . . 52 SER C . 27065 1 12 . 1 1 52 52 SER CA C 13 55.455 0.042 . 1 . . . . 52 SER CA . 27065 1 13 . 1 1 52 52 SER CB C 13 64.986 0.038 . 1 . . . . 52 SER CB . 27065 1 14 . 1 1 52 52 SER N N 15 112.198 0.140 . 1 . . . . 52 SER N . 27065 1 15 . 1 1 60 60 SER C C 13 171.004 0.181 . 1 . . . . 60 SER C . 27065 1 16 . 1 1 60 60 SER CA C 13 55.262 0.084 . 1 . . . . 60 SER CA . 27065 1 17 . 1 1 60 60 SER CB C 13 65.052 0.123 . 1 . . . . 60 SER CB . 27065 1 18 . 1 1 60 60 SER N N 15 112.531 0.119 . 1 . . . . 60 SER N . 27065 1 19 . 1 1 61 61 ARG C C 13 173.726 0.055 . 1 . . . . 61 ARG C . 27065 1 20 . 1 1 61 61 ARG CA C 13 52.940 0.102 . 1 . . . . 61 ARG CA . 27065 1 21 . 1 1 61 61 ARG CB C 13 32.135 0.122 . 1 . . . . 61 ARG CB . 27065 1 22 . 1 1 61 61 ARG CG C 13 26.039 0.173 . 1 . . . . 61 ARG CG . 27065 1 23 . 1 1 61 61 ARG CD C 13 41.645 0.053 . 1 . . . . 61 ARG CD . 27065 1 24 . 1 1 61 61 ARG N N 15 118.300 0.267 . 1 . . . . 61 ARG N . 27065 1 25 . 1 1 62 62 PHE C C 13 170.738 0.121 . 1 . . . . 62 PHE C . 27065 1 26 . 1 1 62 62 PHE CA C 13 59.559 0.098 . 1 . . . . 62 PHE CA . 27065 1 27 . 1 1 62 62 PHE CB C 13 42.841 0.000 . 1 . . . . 62 PHE CB . 27065 1 28 . 1 1 62 62 PHE N N 15 118.779 0.033 . 1 . . . . 62 PHE N . 27065 1 29 . 1 1 63 63 SER C C 13 172.554 0.088 . 1 . . . . 63 SER C . 27065 1 30 . 1 1 63 63 SER CA C 13 54.577 0.090 . 1 . . . . 63 SER CA . 27065 1 31 . 1 1 63 63 SER CB C 13 63.037 0.056 . 1 . . . . 63 SER CB . 27065 1 32 . 1 1 63 63 SER N N 15 121.495 0.123 . 1 . . . . 63 SER N . 27065 1 33 . 1 1 64 64 GLY C C 13 172.688 0.129 . 1 . . . . 64 GLY C . 27065 1 34 . 1 1 64 64 GLY CA C 13 46.221 0.086 . 1 . . . . 64 GLY CA . 27065 1 35 . 1 1 64 64 GLY N N 15 111.353 0.074 . 1 . . . . 64 GLY N . 27065 1 36 . 1 1 65 65 SER C C 13 176.008 0.051 . 1 . . . . 65 SER C . 27065 1 37 . 1 1 65 65 SER CA C 13 55.470 0.095 . 1 . . . . 65 SER CA . 27065 1 38 . 1 1 65 65 SER CB C 13 61.727 0.058 . 1 . . . . 65 SER CB . 27065 1 39 . 1 1 65 65 SER N N 15 106.308 0.118 . 1 . . . . 65 SER N . 27065 1 40 . 1 1 66 66 GLY C C 13 171.508 0.074 . 1 . . . . 66 GLY C . 27065 1 41 . 1 1 66 66 GLY CA C 13 44.710 0.093 . 1 . . . . 66 GLY CA . 27065 1 42 . 1 1 66 66 GLY N N 15 104.123 0.174 . 1 . . . . 66 GLY N . 27065 1 43 . 1 1 67 67 SER C C 13 171.639 0.088 . 1 . . . . 67 SER C . 27065 1 44 . 1 1 67 67 SER CA C 13 56.773 0.131 . 1 . . . . 67 SER CA . 27065 1 45 . 1 1 67 67 SER CB C 13 63.262 0.026 . 1 . . . . 67 SER CB . 27065 1 46 . 1 1 67 67 SER N N 15 114.671 0.173 . 1 . . . . 67 SER N . 27065 1 47 . 1 1 68 68 GLY C C 13 171.931 0.002 . 1 . . . . 68 GLY C . 27065 1 48 . 1 1 68 68 GLY CA C 13 43.645 0.150 . 1 . . . . 68 GLY CA . 27065 1 49 . 1 1 68 68 GLY N N 15 108.687 0.068 . 1 . . . . 68 GLY N . 27065 1 50 . 1 1 69 69 THR C C 13 171.542 0.189 . 1 . . . . 69 THR C . 27065 1 51 . 1 1 69 69 THR CA C 13 61.203 0.086 . 1 . . . . 69 THR CA . 27065 1 52 . 1 1 69 69 THR CB C 13 69.792 0.091 . 1 . . . . 69 THR CB . 27065 1 53 . 1 1 69 69 THR CG2 C 13 21.054 0.096 . 1 . . . . 69 THR CG2 . 27065 1 54 . 1 1 69 69 THR N N 15 122.092 0.181 . 1 . . . . 69 THR N . 27065 1 55 . 1 1 70 70 ASP C C 13 171.720 0.095 . 1 . . . . 70 ASP C . 27065 1 56 . 1 1 70 70 ASP CA C 13 50.551 0.137 . 1 . . . . 70 ASP CA . 27065 1 57 . 1 1 70 70 ASP CB C 13 38.737 0.082 . 1 . . . . 70 ASP CB . 27065 1 58 . 1 1 70 70 ASP CG C 13 175.221 0.000 . 1 . . . . 70 ASP CG . 27065 1 59 . 1 1 70 70 ASP N N 15 125.025 0.124 . 1 . . . . 70 ASP N . 27065 1 60 . 1 1 71 71 PHE C C 13 171.899 0.150 . 1 . . . . 71 PHE C . 27065 1 61 . 1 1 71 71 PHE CA C 13 50.782 0.096 . 1 . . . . 71 PHE CA . 27065 1 62 . 1 1 71 71 PHE CB C 13 39.178 0.000 . 1 . . . . 71 PHE CB . 27065 1 63 . 1 1 71 71 PHE N N 15 122.610 0.001 . 1 . . . . 71 PHE N . 27065 1 64 . 1 1 72 72 THR C C 13 171.780 0.031 . 1 . . . . 72 THR C . 27065 1 65 . 1 1 72 72 THR CA C 13 61.340 0.080 . 1 . . . . 72 THR CA . 27065 1 66 . 1 1 72 72 THR CB C 13 69.260 0.000 . 1 . . . . 72 THR CB . 27065 1 67 . 1 1 72 72 THR CG2 C 13 21.341 0.000 . 1 . . . . 72 THR CG2 . 27065 1 68 . 1 1 72 72 THR N N 15 122.591 0.043 . 1 . . . . 72 THR N . 27065 1 69 . 1 1 73 73 LEU C C 13 173.264 0.149 . 1 . . . . 73 LEU C . 27065 1 70 . 1 1 73 73 LEU CA C 13 52.322 0.059 . 1 . . . . 73 LEU CA . 27065 1 71 . 1 1 73 73 LEU CB C 13 44.038 0.131 . 1 . . . . 73 LEU CB . 27065 1 72 . 1 1 73 73 LEU CG C 13 26.832 0.082 . 1 . . . . 73 LEU CG . 27065 1 73 . 1 1 73 73 LEU CD1 C 13 24.033 0.182 . 1 . . . . 73 LEU CD1 . 27065 1 74 . 1 1 73 73 LEU N N 15 125.002 0.216 . 1 . . . . 73 LEU N . 27065 1 75 . 1 1 74 74 SER C C 13 174.795 0.083 . 1 . . . . 74 SER C . 27065 1 76 . 1 1 74 74 SER CA C 13 54.543 0.069 . 1 . . . . 74 SER CA . 27065 1 77 . 1 1 74 74 SER CB C 13 60.753 0.060 . 1 . . . . 74 SER CB . 27065 1 78 . 1 1 74 74 SER N N 15 115.577 0.161 . 1 . . . . 74 SER N . 27065 1 79 . 1 1 75 75 ILE C C 13 173.363 0.038 . 1 . . . . 75 ILE C . 27065 1 80 . 1 1 75 75 ILE CA C 13 61.679 0.138 . 1 . . . . 75 ILE CA . 27065 1 81 . 1 1 75 75 ILE CB C 13 41.866 0.100 . 1 . . . . 75 ILE CB . 27065 1 82 . 1 1 75 75 ILE CG1 C 13 27.175 0.150 . 1 . . . . 75 ILE CG1 . 27065 1 83 . 1 1 75 75 ILE CG2 C 13 16.723 0.095 . 1 . . . . 75 ILE CG2 . 27065 1 84 . 1 1 75 75 ILE CD1 C 13 13.467 0.054 . 1 . . . . 75 ILE CD1 . 27065 1 85 . 1 1 75 75 ILE N N 15 127.399 0.137 . 1 . . . . 75 ILE N . 27065 1 86 . 1 1 76 76 ASN C C 13 171.422 0.123 . 1 . . . . 76 ASN C . 27065 1 87 . 1 1 76 76 ASN CA C 13 52.037 0.043 . 1 . . . . 76 ASN CA . 27065 1 88 . 1 1 76 76 ASN CB C 13 39.315 0.098 . 1 . . . . 76 ASN CB . 27065 1 89 . 1 1 76 76 ASN N N 15 132.745 0.219 . 1 . . . . 76 ASN N . 27065 1 90 . 1 1 77 77 SER C C 13 172.713 0.075 . 1 . . . . 77 SER C . 27065 1 91 . 1 1 77 77 SER CA C 13 54.030 0.087 . 1 . . . . 77 SER CA . 27065 1 92 . 1 1 77 77 SER CB C 13 65.292 0.096 . 1 . . . . 77 SER CB . 27065 1 93 . 1 1 77 77 SER N N 15 115.037 0.073 . 1 . . . . 77 SER N . 27065 1 94 . 1 1 78 78 VAL C C 13 173.408 0.075 . 1 . . . . 78 VAL C . 27065 1 95 . 1 1 78 78 VAL CA C 13 66.244 0.105 . 1 . . . . 78 VAL CA . 27065 1 96 . 1 1 78 78 VAL CB C 13 27.474 0.097 . 1 . . . . 78 VAL CB . 27065 1 97 . 1 1 78 78 VAL CG1 C 13 22.421 0.065 . 2 . . . . 78 VAL CG1 . 27065 1 98 . 1 1 78 78 VAL CG2 C 13 20.657 0.072 . 2 . . . . 78 VAL CG2 . 27065 1 99 . 1 1 78 78 VAL N N 15 119.544 0.247 . 1 . . . . 78 VAL N . 27065 1 100 . 1 1 79 79 GLU C C 13 172.202 0.051 . 1 . . . . 79 GLU C . 27065 1 101 . 1 1 79 79 GLU CA C 13 52.499 0.108 . 1 . . . . 79 GLU CA . 27065 1 102 . 1 1 79 79 GLU CB C 13 31.692 0.146 . 1 . . . . 79 GLU CB . 27065 1 103 . 1 1 79 79 GLU CG C 13 34.871 0.032 . 1 . . . . 79 GLU CG . 27065 1 104 . 1 1 79 79 GLU CD C 13 179.915 0.095 . 1 . . . . 79 GLU CD . 27065 1 105 . 1 1 79 79 GLU N N 15 118.950 0.117 . 1 . . . . 79 GLU N . 27065 1 106 . 1 1 80 80 THR C C 13 172.111 0.131 . 1 . . . . 80 THR C . 27065 1 107 . 1 1 80 80 THR CA C 13 60.112 0.198 . 1 . . . . 80 THR CA . 27065 1 108 . 1 1 80 80 THR CB C 13 72.004 0.033 . 1 . . . . 80 THR CB . 27065 1 109 . 1 1 80 80 THR CG2 C 13 19.662 0.158 . 1 . . . . 80 THR CG2 . 27065 1 110 . 1 1 80 80 THR N N 15 122.477 0.173 . 1 . . . . 80 THR N . 27065 1 111 . 1 1 81 81 GLU N N 15 121.908 0.000 . 1 . . . . 81 GLU N . 27065 1 112 . 1 1 82 82 ASP C C 13 170.568 0.009 . 1 . . . . 82 ASP C . 27065 1 113 . 1 1 82 82 ASP CA C 13 51.313 0.000 . 1 . . . . 82 ASP CA . 27065 1 114 . 1 1 83 83 PHE C C 13 170.459 0.113 . 1 . . . . 83 PHE C . 27065 1 115 . 1 1 83 83 PHE CA C 13 51.761 0.059 . 1 . . . . 83 PHE CA . 27065 1 116 . 1 1 83 83 PHE CB C 13 38.405 0.061 . 1 . . . . 83 PHE CB . 27065 1 117 . 1 1 83 83 PHE N N 15 111.913 0.208 . 1 . . . . 83 PHE N . 27065 1 118 . 1 1 84 84 GLY C C 13 170.232 0.128 . 1 . . . . 84 GLY C . 27065 1 119 . 1 1 84 84 GLY CA C 13 41.603 0.073 . 1 . . . . 84 GLY CA . 27065 1 120 . 1 1 84 84 GLY N N 15 102.055 0.079 . 1 . . . . 84 GLY N . 27065 1 121 . 1 1 85 85 MET C C 13 173.708 0.114 . 1 . . . . 85 MET C . 27065 1 122 . 1 1 85 85 MET CA C 13 51.756 0.159 . 1 . . . . 85 MET CA . 27065 1 123 . 1 1 85 85 MET CB C 13 34.593 0.056 . 1 . . . . 85 MET CB . 27065 1 124 . 1 1 85 85 MET N N 15 116.523 0.174 . 1 . . . . 85 MET N . 27065 1 125 . 1 1 86 86 TYR C C 13 174.172 0.057 . 1 . . . . 86 TYR C . 27065 1 126 . 1 1 86 86 TYR CA C 13 52.593 0.062 . 1 . . . . 86 TYR CA . 27065 1 127 . 1 1 86 86 TYR CB C 13 32.303 0.036 . 1 . . . . 86 TYR CB . 27065 1 128 . 1 1 86 86 TYR N N 15 115.836 0.090 . 1 . . . . 86 TYR N . 27065 1 129 . 1 1 87 87 PHE C C 13 171.592 0.039 . 1 . . . . 87 PHE C . 27065 1 130 . 1 1 87 87 PHE CA C 13 54.856 0.164 . 1 . . . . 87 PHE CA . 27065 1 131 . 1 1 87 87 PHE CB C 13 39.177 0.050 . 1 . . . . 87 PHE CB . 27065 1 132 . 1 1 87 87 PHE N N 15 121.987 0.071 . 1 . . . . 87 PHE N . 27065 1 133 . 1 1 98 98 PHE C C 13 175.848 0.025 . 1 . . . . 98 PHE C . 27065 1 134 . 1 1 98 98 PHE CA C 13 54.818 0.034 . 1 . . . . 98 PHE CA . 27065 1 135 . 1 1 98 98 PHE CB C 13 41.488 0.000 . 1 . . . . 98 PHE CB . 27065 1 136 . 1 1 98 98 PHE N N 15 113.385 0.023 . 1 . . . . 98 PHE N . 27065 1 137 . 1 1 99 99 GLY C C 13 170.578 0.048 . 1 . . . . 99 GLY C . 27065 1 138 . 1 1 99 99 GLY CA C 13 42.655 0.033 . 1 . . . . 99 GLY CA . 27065 1 139 . 1 1 99 99 GLY N N 15 107.434 0.063 . 1 . . . . 99 GLY N . 27065 1 140 . 1 1 100 100 ALA C C 13 177.202 0.078 . 1 . . . . 100 ALA C . 27065 1 141 . 1 1 100 100 ALA CA C 13 51.591 0.038 . 1 . . . . 100 ALA CA . 27065 1 142 . 1 1 100 100 ALA CB C 13 17.163 0.037 . 1 . . . . 100 ALA CB . 27065 1 143 . 1 1 100 100 ALA N N 15 120.706 0.066 . 1 . . . . 100 ALA N . 27065 1 144 . 1 1 101 101 GLY CA C 13 44.867 0.000 . 1 . . . . 101 GLY CA . 27065 1 145 . 1 1 101 101 GLY N N 15 105.670 0.083 . 1 . . . . 101 GLY N . 27065 1 stop_ save_