data_50444 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50444 _Entry.Title ; Amide assignments of human GMCSF at low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-25 _Entry.Accession_date 2020-08-25 _Entry.Last_release_date 2020-08-25 _Entry.Original_release_date 2020-08-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Jennifer Cui . Y. . . 50444 2 George Lisi . P. . . 50444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 98 50444 '1H chemical shifts' 97 50444 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 . . 2021-04-16 . original BMRB . 50444 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50444 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32897051 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 59 _Citation.Journal_issue 38 _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 3541 _Citation.Page_last 3553 _Citation.Year 2020 _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 Jennifer Cui J. Y. . . 50444 1 2 Fuming Zhang F. . . . 50444 1 3 Lukasz Nierzwicki L. . . . 50444 1 4 Giulia Palermo G. . . . 50444 1 5 Robert Linhardt R. J. . . 50444 1 6 George Lisi G. P. . . 50444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50444 _Assembly.ID 1 _Assembly.Name GMCSF _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 GMCSF 1 $entity_1 . . yes native no no . . . 50444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50444 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARSPSPSTQPWEHVNAIQEA RRLLNLSRDTAAEMNETVEV ISEMFDLQEPTCLQTRLELY KQGLRGSLTKLKGPLTMMAS HYKQHCPPTPETSCATQIIT FESFKENLKDFLLVIPFDCW EPVQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 3 ALA . 50444 1 2 4 ARG . 50444 1 3 5 SER . 50444 1 4 6 PRO . 50444 1 5 7 SER . 50444 1 6 8 PRO . 50444 1 7 9 SER . 50444 1 8 10 THR . 50444 1 9 11 GLN . 50444 1 10 12 PRO . 50444 1 11 13 TRP . 50444 1 12 14 GLU . 50444 1 13 15 HIS . 50444 1 14 16 VAL . 50444 1 15 17 ASN . 50444 1 16 18 ALA . 50444 1 17 19 ILE . 50444 1 18 20 GLN . 50444 1 19 21 GLU . 50444 1 20 22 ALA . 50444 1 21 23 ARG . 50444 1 22 24 ARG . 50444 1 23 25 LEU . 50444 1 24 26 LEU . 50444 1 25 27 ASN . 50444 1 26 28 LEU . 50444 1 27 29 SER . 50444 1 28 30 ARG . 50444 1 29 31 ASP . 50444 1 30 32 THR . 50444 1 31 33 ALA . 50444 1 32 34 ALA . 50444 1 33 35 GLU . 50444 1 34 36 MET . 50444 1 35 37 ASN . 50444 1 36 38 GLU . 50444 1 37 39 THR . 50444 1 38 40 VAL . 50444 1 39 41 GLU . 50444 1 40 42 VAL . 50444 1 41 43 ILE . 50444 1 42 44 SER . 50444 1 43 45 GLU . 50444 1 44 46 MET . 50444 1 45 47 PHE . 50444 1 46 48 ASP . 50444 1 47 49 LEU . 50444 1 48 50 GLN . 50444 1 49 51 GLU . 50444 1 50 52 PRO . 50444 1 51 53 THR . 50444 1 52 54 CYS . 50444 1 53 55 LEU . 50444 1 54 56 GLN . 50444 1 55 57 THR . 50444 1 56 58 ARG . 50444 1 57 59 LEU . 50444 1 58 60 GLU . 50444 1 59 61 LEU . 50444 1 60 62 TYR . 50444 1 61 63 LYS . 50444 1 62 64 GLN . 50444 1 63 65 GLY . 50444 1 64 66 LEU . 50444 1 65 67 ARG . 50444 1 66 68 GLY . 50444 1 67 69 SER . 50444 1 68 70 LEU . 50444 1 69 71 THR . 50444 1 70 72 LYS . 50444 1 71 73 LEU . 50444 1 72 74 LYS . 50444 1 73 75 GLY . 50444 1 74 76 PRO . 50444 1 75 77 LEU . 50444 1 76 78 THR . 50444 1 77 79 MET . 50444 1 78 80 MET . 50444 1 79 81 ALA . 50444 1 80 82 SER . 50444 1 81 83 HIS . 50444 1 82 84 TYR . 50444 1 83 85 LYS . 50444 1 84 86 GLN . 50444 1 85 87 HIS . 50444 1 86 88 CYS . 50444 1 87 89 PRO . 50444 1 88 90 PRO . 50444 1 89 91 THR . 50444 1 90 92 PRO . 50444 1 91 93 GLU . 50444 1 92 94 THR . 50444 1 93 95 SER . 50444 1 94 96 CYS . 50444 1 95 97 ALA . 50444 1 96 98 THR . 50444 1 97 99 GLN . 50444 1 98 100 ILE . 50444 1 99 101 ILE . 50444 1 100 102 THR . 50444 1 101 103 PHE . 50444 1 102 104 GLU . 50444 1 103 105 SER . 50444 1 104 106 PHE . 50444 1 105 107 LYS . 50444 1 106 108 GLU . 50444 1 107 109 ASN . 50444 1 108 110 LEU . 50444 1 109 111 LYS . 50444 1 110 112 ASP . 50444 1 111 113 PHE . 50444 1 112 114 LEU . 50444 1 113 115 LEU . 50444 1 114 116 VAL . 50444 1 115 117 ILE . 50444 1 116 118 PRO . 50444 1 117 119 PHE . 50444 1 118 120 ASP . 50444 1 119 121 CYS . 50444 1 120 122 TRP . 50444 1 121 123 GLU . 50444 1 122 124 PRO . 50444 1 123 125 VAL . 50444 1 124 126 GLN . 50444 1 125 127 GLU . 50444 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 . ALA 1 1 50444 1 . ARG 2 2 50444 1 . SER 3 3 50444 1 . PRO 4 4 50444 1 . SER 5 5 50444 1 . PRO 6 6 50444 1 . SER 7 7 50444 1 . THR 8 8 50444 1 . GLN 9 9 50444 1 . PRO 10 10 50444 1 . TRP 11 11 50444 1 . GLU 12 12 50444 1 . HIS 13 13 50444 1 . VAL 14 14 50444 1 . ASN 15 15 50444 1 . ALA 16 16 50444 1 . ILE 17 17 50444 1 . GLN 18 18 50444 1 . GLU 19 19 50444 1 . ALA 20 20 50444 1 . ARG 21 21 50444 1 . ARG 22 22 50444 1 . LEU 23 23 50444 1 . LEU 24 24 50444 1 . ASN 25 25 50444 1 . LEU 26 26 50444 1 . SER 27 27 50444 1 . ARG 28 28 50444 1 . ASP 29 29 50444 1 . THR 30 30 50444 1 . ALA 31 31 50444 1 . ALA 32 32 50444 1 . GLU 33 33 50444 1 . MET 34 34 50444 1 . ASN 35 35 50444 1 . GLU 36 36 50444 1 . THR 37 37 50444 1 . VAL 38 38 50444 1 . GLU 39 39 50444 1 . VAL 40 40 50444 1 . ILE 41 41 50444 1 . SER 42 42 50444 1 . GLU 43 43 50444 1 . MET 44 44 50444 1 . PHE 45 45 50444 1 . ASP 46 46 50444 1 . LEU 47 47 50444 1 . GLN 48 48 50444 1 . GLU 49 49 50444 1 . PRO 50 50 50444 1 . THR 51 51 50444 1 . CYS 52 52 50444 1 . LEU 53 53 50444 1 . GLN 54 54 50444 1 . THR 55 55 50444 1 . ARG 56 56 50444 1 . LEU 57 57 50444 1 . GLU 58 58 50444 1 . LEU 59 59 50444 1 . TYR 60 60 50444 1 . LYS 61 61 50444 1 . GLN 62 62 50444 1 . GLY 63 63 50444 1 . LEU 64 64 50444 1 . ARG 65 65 50444 1 . GLY 66 66 50444 1 . SER 67 67 50444 1 . LEU 68 68 50444 1 . THR 69 69 50444 1 . LYS 70 70 50444 1 . LEU 71 71 50444 1 . LYS 72 72 50444 1 . GLY 73 73 50444 1 . PRO 74 74 50444 1 . LEU 75 75 50444 1 . THR 76 76 50444 1 . MET 77 77 50444 1 . MET 78 78 50444 1 . ALA 79 79 50444 1 . SER 80 80 50444 1 . HIS 81 81 50444 1 . TYR 82 82 50444 1 . LYS 83 83 50444 1 . GLN 84 84 50444 1 . HIS 85 85 50444 1 . CYS 86 86 50444 1 . PRO 87 87 50444 1 . PRO 88 88 50444 1 . THR 89 89 50444 1 . PRO 90 90 50444 1 . GLU 91 91 50444 1 . THR 92 92 50444 1 . SER 93 93 50444 1 . CYS 94 94 50444 1 . ALA 95 95 50444 1 . THR 96 96 50444 1 . GLN 97 97 50444 1 . ILE 98 98 50444 1 . ILE 99 99 50444 1 . THR 100 100 50444 1 . PHE 101 101 50444 1 . GLU 102 102 50444 1 . SER 103 103 50444 1 . PHE 104 104 50444 1 . LYS 105 105 50444 1 . GLU 106 106 50444 1 . ASN 107 107 50444 1 . LEU 108 108 50444 1 . LYS 109 109 50444 1 . ASP 110 110 50444 1 . PHE 111 111 50444 1 . LEU 112 112 50444 1 . LEU 113 113 50444 1 . VAL 114 114 50444 1 . ILE 115 115 50444 1 . PRO 116 116 50444 1 . PHE 117 117 50444 1 . ASP 118 118 50444 1 . CYS 119 119 50444 1 . TRP 120 120 50444 1 . GLU 121 121 50444 1 . PRO 122 122 50444 1 . VAL 123 123 50444 1 . GLN 124 124 50444 1 . GLU 125 125 50444 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50444 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50444 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50444 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-15b . . . 50444 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50444 _Sample.ID 1 _Sample.Name 'Low pH GMCSF' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GMCSF '[U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 50444 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50444 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50444 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 50444 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Low pH' _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' 0.02 . M 50444 1 pH 5.5 . pH 50444 1 pressure 1 . atm 50444 1 temperature 293 . K 50444 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50444 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50444 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50444 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50444 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50444 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50444 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'low pH' _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 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50444 1 N 15 water nitrogen . . . . ppm 120 internal indirect 1 . . . . . 50444 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50444 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'GMCSF Low pH' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50444 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50444 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA H H 1 8.261 0.02 . 1 . . . . . 3 A H . 50444 1 2 . 1 . 1 1 1 ALA N N 15 125.566 0.25 . 1 . . . . . 3 A N . 50444 1 3 . 1 . 1 2 2 ARG H H 1 8.173 0.02 . 1 . . . . . 4 R H . 50444 1 4 . 1 . 1 2 2 ARG N N 15 121.346 0.25 . 1 . . . . . 4 R N . 50444 1 5 . 1 . 1 3 3 SER H H 1 8.264 0.02 . 1 . . . . . 5 S H . 50444 1 6 . 1 . 1 3 3 SER N N 15 119.922 0.25 . 1 . . . . . 5 S N . 50444 1 7 . 1 . 1 5 5 SER H H 1 8.211 0.02 . 1 . . . . . 7 S H . 50444 1 8 . 1 . 1 5 5 SER N N 15 116.483 0.25 . 1 . . . . . 7 S N . 50444 1 9 . 1 . 1 7 7 SER H H 1 8.255 0.02 . 1 . . . . . 9 S H . 50444 1 10 . 1 . 1 7 7 SER N N 15 118.552 0.25 . 1 . . . . . 9 S N . 50444 1 11 . 1 . 1 8 8 THR H H 1 7.962 0.02 . 1 . . . . . 10 T H . 50444 1 12 . 1 . 1 8 8 THR N N 15 116.343 0.25 . 1 . . . . . 10 T N . 50444 1 13 . 1 . 1 11 11 TRP H H 1 8.798 0.02 . 1 . . . . . 13 W H . 50444 1 14 . 1 . 1 11 11 TRP N N 15 125.211 0.25 . 1 . . . . . 13 W N . 50444 1 15 . 1 . 1 15 15 ASN H H 1 7.718 0.02 . 1 . . . . . 17 N H . 50444 1 16 . 1 . 1 15 15 ASN N N 15 117.978 0.25 . 1 . . . . . 17 N N . 50444 1 17 . 1 . 1 16 16 ALA H H 1 7.465 0.02 . 1 . . . . . 18 A H . 50444 1 18 . 1 . 1 16 16 ALA N N 15 123.230 0.25 . 1 . . . . . 18 A N . 50444 1 19 . 1 . 1 17 17 ILE H H 1 7.644 0.02 . 1 . . . . . 19 I H . 50444 1 20 . 1 . 1 17 17 ILE N N 15 119.107 0.25 . 1 . . . . . 19 I N . 50444 1 21 . 1 . 1 18 18 GLN H H 1 7.931 0.02 . 1 . . . . . 20 Q H . 50444 1 22 . 1 . 1 18 18 GLN N N 15 118.334 0.25 . 1 . . . . . 20 Q N . 50444 1 23 . 1 . 1 19 19 GLU H H 1 8.386 0.02 . 1 . . . . . 21 E H . 50444 1 24 . 1 . 1 19 19 GLU N N 15 122.070 0.25 . 1 . . . . . 21 E N . 50444 1 25 . 1 . 1 20 20 ALA H H 1 8.272 0.02 . 1 . . . . . 22 A H . 50444 1 26 . 1 . 1 20 20 ALA N N 15 122.370 0.25 . 1 . . . . . 22 A N . 50444 1 27 . 1 . 1 21 21 ARG H H 1 8.098 0.02 . 1 . . . . . 23 R H . 50444 1 28 . 1 . 1 21 21 ARG N N 15 115.760 0.25 . 1 . . . . . 23 R N . 50444 1 29 . 1 . 1 22 22 ARG H H 1 7.705 0.02 . 1 . . . . . 24 R H . 50444 1 30 . 1 . 1 22 22 ARG N N 15 120.863 0.25 . 1 . . . . . 24 R N . 50444 1 31 . 1 . 1 23 23 LEU H H 1 8.343 0.02 . 1 . . . . . 25 L H . 50444 1 32 . 1 . 1 23 23 LEU N N 15 119.458 0.25 . 1 . . . . . 25 L N . 50444 1 33 . 1 . 1 24 24 LEU H H 1 7.626 0.02 . 1 . . . . . 26 L H . 50444 1 34 . 1 . 1 24 24 LEU N N 15 120.955 0.25 . 1 . . . . . 26 L N . 50444 1 35 . 1 . 1 25 25 ASN H H 1 7.555 0.02 . 1 . . . . . 27 N H . 50444 1 36 . 1 . 1 25 25 ASN N N 15 118.319 0.25 . 1 . . . . . 27 N N . 50444 1 37 . 1 . 1 26 26 LEU H H 1 7.324 0.02 . 1 . . . . . 28 L H . 50444 1 38 . 1 . 1 26 26 LEU N N 15 118.607 0.25 . 1 . . . . . 28 L N . 50444 1 39 . 1 . 1 27 27 SER H H 1 7.211 0.02 . 1 . . . . . 29 S H . 50444 1 40 . 1 . 1 27 27 SER N N 15 116.361 0.25 . 1 . . . . . 29 S N . 50444 1 41 . 1 . 1 28 28 ARG H H 1 8.021 0.02 . 1 . . . . . 30 R H . 50444 1 42 . 1 . 1 28 28 ARG N N 15 125.553 0.25 . 1 . . . . . 30 R N . 50444 1 43 . 1 . 1 29 29 ASP H H 1 8.313 0.02 . 1 . . . . . 31 D H . 50444 1 44 . 1 . 1 29 29 ASP N N 15 122.233 0.25 . 1 . . . . . 31 D N . 50444 1 45 . 1 . 1 30 30 THR H H 1 8.264 0.02 . 1 . . . . . 32 T H . 50444 1 46 . 1 . 1 30 30 THR N N 15 114.854 0.25 . 1 . . . . . 32 T N . 50444 1 47 . 1 . 1 31 31 ALA H H 1 8.433 0.02 . 1 . . . . . 33 A H . 50444 1 48 . 1 . 1 31 31 ALA N N 15 126.477 0.25 . 1 . . . . . 33 A N . 50444 1 49 . 1 . 1 33 33 GLU H H 1 7.984 0.02 . 1 . . . . . 35 E H . 50444 1 50 . 1 . 1 33 33 GLU N N 15 119.902 0.25 . 1 . . . . . 35 E N . 50444 1 51 . 1 . 1 34 34 MET H H 1 7.693 0.02 . 1 . . . . . 36 M H . 50444 1 52 . 1 . 1 34 34 MET N N 15 118.240 0.25 . 1 . . . . . 36 M N . 50444 1 53 . 1 . 1 36 36 GLU H H 1 7.534 0.02 . 1 . . . . . 38 E H . 50444 1 54 . 1 . 1 36 36 GLU N N 15 121.442 0.25 . 1 . . . . . 38 E N . 50444 1 55 . 1 . 1 37 37 THR H H 1 8.043 0.02 . 1 . . . . . 39 T H . 50444 1 56 . 1 . 1 37 37 THR N N 15 113.365 0.25 . 1 . . . . . 39 T N . 50444 1 57 . 1 . 1 38 38 VAL H H 1 8.910 0.02 . 1 . . . . . 40 V H . 50444 1 58 . 1 . 1 38 38 VAL N N 15 117.161 0.25 . 1 . . . . . 40 V N . 50444 1 59 . 1 . 1 39 39 GLU H H 1 7.690 0.02 . 1 . . . . . 41 E H . 50444 1 60 . 1 . 1 39 39 GLU N N 15 124.201 0.25 . 1 . . . . . 41 E N . 50444 1 61 . 1 . 1 40 40 VAL H H 1 8.423 0.02 . 1 . . . . . 42 V H . 50444 1 62 . 1 . 1 40 40 VAL N N 15 114.815 0.25 . 1 . . . . . 42 V N . 50444 1 63 . 1 . 1 42 42 SER H H 1 8.494 0.02 . 1 . . . . . 44 S H . 50444 1 64 . 1 . 1 42 42 SER N N 15 124.119 0.25 . 1 . . . . . 44 S N . 50444 1 65 . 1 . 1 43 43 GLU H H 1 8.236 0.02 . 1 . . . . . 45 E H . 50444 1 66 . 1 . 1 43 43 GLU N N 15 124.117 0.25 . 1 . . . . . 45 E N . 50444 1 67 . 1 . 1 45 45 PHE N N 15 65.186 0.25 . 1 . . . . . 47 F N . 50444 1 68 . 1 . 1 46 46 ASP H H 1 8.180 0.02 . 1 . . . . . 48 D H . 50444 1 69 . 1 . 1 46 46 ASP N N 15 129.937 0.25 . 1 . . . . . 48 D N . 50444 1 70 . 1 . 1 47 47 LEU H H 1 8.074 0.02 . 1 . . . . . 49 L H . 50444 1 71 . 1 . 1 47 47 LEU N N 15 124.819 0.25 . 1 . . . . . 49 L N . 50444 1 72 . 1 . 1 48 48 GLN H H 1 7.877 0.02 . 1 . . . . . 50 Q H . 50444 1 73 . 1 . 1 48 48 GLN N N 15 115.060 0.25 . 1 . . . . . 50 Q N . 50444 1 74 . 1 . 1 49 49 GLU H H 1 6.862 0.02 . 1 . . . . . 51 E H . 50444 1 75 . 1 . 1 49 49 GLU N N 15 117.366 0.25 . 1 . . . . . 51 E N . 50444 1 76 . 1 . 1 51 51 THR H H 1 7.307 0.02 . 1 . . . . . 53 T H . 50444 1 77 . 1 . 1 51 51 THR N N 15 111.143 0.25 . 1 . . . . . 53 T N . 50444 1 78 . 1 . 1 52 52 CYS H H 1 8.157 0.02 . 1 . . . . . 54 C H . 50444 1 79 . 1 . 1 52 52 CYS N N 15 123.799 0.25 . 1 . . . . . 54 C N . 50444 1 80 . 1 . 1 53 53 LEU H H 1 7.709 0.02 . 1 . . . . . 55 L H . 50444 1 81 . 1 . 1 53 53 LEU N N 15 120.478 0.25 . 1 . . . . . 55 L N . 50444 1 82 . 1 . 1 54 54 GLN H H 1 7.962 0.02 . 1 . . . . . 56 Q H . 50444 1 83 . 1 . 1 54 54 GLN N N 15 120.619 0.25 . 1 . . . . . 56 Q N . 50444 1 84 . 1 . 1 55 55 THR H H 1 9.067 0.02 . 1 . . . . . 57 T H . 50444 1 85 . 1 . 1 55 55 THR N N 15 120.406 0.25 . 1 . . . . . 57 T N . 50444 1 86 . 1 . 1 56 56 ARG H H 1 8.182 0.02 . 1 . . . . . 58 R H . 50444 1 87 . 1 . 1 56 56 ARG N N 15 123.011 0.25 . 1 . . . . . 58 R N . 50444 1 88 . 1 . 1 57 57 LEU H H 1 7.559 0.02 . 1 . . . . . 59 L H . 50444 1 89 . 1 . 1 57 57 LEU N N 15 117.860 0.25 . 1 . . . . . 59 L N . 50444 1 90 . 1 . 1 60 60 TYR H H 1 8.513 0.02 . 1 . . . . . 62 Y H . 50444 1 91 . 1 . 1 60 60 TYR N N 15 120.457 0.25 . 1 . . . . . 62 Y N . 50444 1 92 . 1 . 1 61 61 LYS H H 1 7.932 0.02 . 1 . . . . . 63 K H . 50444 1 93 . 1 . 1 61 61 LYS N N 15 117.489 0.25 . 1 . . . . . 63 K N . 50444 1 94 . 1 . 1 62 62 GLN H H 1 8.062 0.02 . 1 . . . . . 64 Q H . 50444 1 95 . 1 . 1 62 62 GLN N N 15 117.477 0.25 . 1 . . . . . 64 Q N . 50444 1 96 . 1 . 1 63 63 GLY H H 1 7.699 0.02 . 1 . . . . . 65 G H . 50444 1 97 . 1 . 1 63 63 GLY N N 15 107.250 0.25 . 1 . . . . . 65 G N . 50444 1 98 . 1 . 1 64 64 LEU H H 1 6.709 0.02 . 1 . . . . . 66 L H . 50444 1 99 . 1 . 1 64 64 LEU N N 15 115.604 0.25 . 1 . . . . . 66 L N . 50444 1 100 . 1 . 1 65 65 ARG H H 1 6.472 0.02 . 1 . . . . . 67 R H . 50444 1 101 . 1 . 1 65 65 ARG N N 15 118.589 0.25 . 1 . . . . . 67 R N . 50444 1 102 . 1 . 1 66 66 GLY H H 1 8.703 0.02 . 1 . . . . . 68 G H . 50444 1 103 . 1 . 1 66 66 GLY N N 15 109.789 0.25 . 1 . . . . . 68 G N . 50444 1 104 . 1 . 1 68 68 LEU H H 1 7.898 0.02 . 1 . . . . . 70 L H . 50444 1 105 . 1 . 1 68 68 LEU N N 15 119.876 0.25 . 1 . . . . . 70 L N . 50444 1 106 . 1 . 1 69 69 THR H H 1 7.825 0.02 . 1 . . . . . 71 T H . 50444 1 107 . 1 . 1 69 69 THR N N 15 114.108 0.25 . 1 . . . . . 71 T N . 50444 1 108 . 1 . 1 70 70 LYS H H 1 7.157 0.02 . 1 . . . . . 72 K H . 50444 1 109 . 1 . 1 70 70 LYS N N 15 120.436 0.25 . 1 . . . . . 72 K N . 50444 1 110 . 1 . 1 71 71 LEU H H 1 8.031 0.02 . 1 . . . . . 73 L H . 50444 1 111 . 1 . 1 71 71 LEU N N 15 118.766 0.25 . 1 . . . . . 73 L N . 50444 1 112 . 1 . 1 72 72 LYS H H 1 7.615 0.02 . 1 . . . . . 74 K H . 50444 1 113 . 1 . 1 72 72 LYS N N 15 123.183 0.25 . 1 . . . . . 74 K N . 50444 1 114 . 1 . 1 73 73 GLY H H 1 8.505 0.02 . 1 . . . . . 75 G H . 50444 1 115 . 1 . 1 73 73 GLY N N 15 108.083 0.25 . 1 . . . . . 75 G N . 50444 1 116 . 1 . 1 75 75 LEU H H 1 8.093 0.02 . 1 . . . . . 77 L H . 50444 1 117 . 1 . 1 75 75 LEU N N 15 116.132 0.25 . 1 . . . . . 77 L N . 50444 1 118 . 1 . 1 76 76 THR H H 1 7.978 0.02 . 1 . . . . . 78 T H . 50444 1 119 . 1 . 1 76 76 THR N N 15 118.446 0.25 . 1 . . . . . 78 T N . 50444 1 120 . 1 . 1 77 77 MET H H 1 8.378 0.02 . 1 . . . . . 79 M H . 50444 1 121 . 1 . 1 77 77 MET N N 15 121.176 0.25 . 1 . . . . . 79 M N . 50444 1 122 . 1 . 1 78 78 MET H H 1 8.016 0.02 . 1 . . . . . 80 M H . 50444 1 123 . 1 . 1 78 78 MET N N 15 121.195 0.25 . 1 . . . . . 80 M N . 50444 1 124 . 1 . 1 79 79 ALA H H 1 8.065 0.02 . 1 . . . . . 81 A H . 50444 1 125 . 1 . 1 79 79 ALA N N 15 121.008 0.25 . 1 . . . . . 81 A N . 50444 1 126 . 1 . 1 80 80 SER H H 1 8.054 0.02 . 1 . . . . . 82 S H . 50444 1 127 . 1 . 1 80 80 SER N N 15 113.517 0.25 . 1 . . . . . 82 S N . 50444 1 128 . 1 . 1 81 81 HIS H H 1 8.012 0.02 . 1 . . . . . 83 H H . 50444 1 129 . 1 . 1 81 81 HIS N N 15 122.122 0.25 . 1 . . . . . 83 H N . 50444 1 130 . 1 . 1 82 82 TYR H H 1 8.094 0.02 . 1 . . . . . 84 Y H . 50444 1 131 . 1 . 1 82 82 TYR N N 15 117.365 0.25 . 1 . . . . . 84 Y N . 50444 1 132 . 1 . 1 83 83 LYS H H 1 7.841 0.02 . 1 . . . . . 85 K H . 50444 1 133 . 1 . 1 83 83 LYS N N 15 120.171 0.25 . 1 . . . . . 85 K N . 50444 1 134 . 1 . 1 84 84 GLN H H 1 7.677 0.02 . 1 . . . . . 86 Q H . 50444 1 135 . 1 . 1 84 84 GLN N N 15 114.832 0.25 . 1 . . . . . 86 Q N . 50444 1 136 . 1 . 1 85 85 HIS H H 1 7.690 0.02 . 1 . . . . . 87 H H . 50444 1 137 . 1 . 1 85 85 HIS N N 15 112.271 0.25 . 1 . . . . . 87 H N . 50444 1 138 . 1 . 1 86 86 CYS H H 1 7.493 0.02 . 1 . . . . . 88 C H . 50444 1 139 . 1 . 1 86 86 CYS N N 15 116.313 0.25 . 1 . . . . . 88 C N . 50444 1 140 . 1 . 1 93 93 SER H H 1 8.393 0.02 . 1 . . . . . 95 S H . 50444 1 141 . 1 . 1 93 93 SER N N 15 119.803 0.25 . 1 . . . . . 95 S N . 50444 1 142 . 1 . 1 94 94 CYS H H 1 8.328 0.02 . 1 . . . . . 96 C H . 50444 1 143 . 1 . 1 94 94 CYS N N 15 123.910 0.25 . 1 . . . . . 96 C N . 50444 1 144 . 1 . 1 96 96 THR H H 1 7.969 0.02 . 1 . . . . . 98 T H . 50444 1 145 . 1 . 1 96 96 THR N N 15 110.944 0.25 . 1 . . . . . 98 T N . 50444 1 146 . 1 . 1 97 97 GLN H H 1 8.804 0.02 . 1 . . . . . 99 Q H . 50444 1 147 . 1 . 1 97 97 GLN N N 15 117.503 0.25 . 1 . . . . . 99 Q N . 50444 1 148 . 1 . 1 98 98 ILE H H 1 8.222 0.02 . 1 . . . . . 100 I H . 50444 1 149 . 1 . 1 98 98 ILE N N 15 123.074 0.25 . 1 . . . . . 100 I N . 50444 1 150 . 1 . 1 99 99 ILE H H 1 8.893 0.02 . 1 . . . . . 101 I H . 50444 1 151 . 1 . 1 99 99 ILE N N 15 123.201 0.25 . 1 . . . . . 101 I N . 50444 1 152 . 1 . 1 100 100 THR H H 1 8.099 0.02 . 1 . . . . . 102 T H . 50444 1 153 . 1 . 1 100 100 THR N N 15 109.737 0.25 . 1 . . . . . 102 T N . 50444 1 154 . 1 . 1 101 101 PHE H H 1 8.609 0.02 . 1 . . . . . 103 F H . 50444 1 155 . 1 . 1 101 101 PHE N N 15 123.397 0.25 . 1 . . . . . 103 F N . 50444 1 156 . 1 . 1 102 102 GLU H H 1 8.582 0.02 . 1 . . . . . 104 E H . 50444 1 157 . 1 . 1 102 102 GLU N N 15 118.548 0.25 . 1 . . . . . 104 E N . 50444 1 158 . 1 . 1 103 103 SER H H 1 7.553 0.02 . 1 . . . . . 105 S H . 50444 1 159 . 1 . 1 103 103 SER N N 15 116.775 0.25 . 1 . . . . . 105 S N . 50444 1 160 . 1 . 1 104 104 PHE H H 1 8.803 0.02 . 1 . . . . . 106 F H . 50444 1 161 . 1 . 1 104 104 PHE N N 15 127.123 0.25 . 1 . . . . . 106 F N . 50444 1 162 . 1 . 1 105 105 LYS H H 1 7.719 0.02 . 1 . . . . . 107 K H . 50444 1 163 . 1 . 1 105 105 LYS N N 15 119.415 0.25 . 1 . . . . . 107 K N . 50444 1 164 . 1 . 1 106 106 GLU H H 1 6.803 0.02 . 1 . . . . . 108 E H . 50444 1 165 . 1 . 1 106 106 GLU N N 15 118.434 0.25 . 1 . . . . . 108 E N . 50444 1 166 . 1 . 1 107 107 ASN H H 1 8.022 0.02 . 1 . . . . . 109 N H . 50444 1 167 . 1 . 1 107 107 ASN N N 15 120.978 0.25 . 1 . . . . . 109 N N . 50444 1 168 . 1 . 1 108 108 LEU H H 1 8.208 0.02 . 1 . . . . . 110 L H . 50444 1 169 . 1 . 1 108 108 LEU N N 15 120.448 0.25 . 1 . . . . . 110 L N . 50444 1 170 . 1 . 1 110 110 ASP H H 1 7.924 0.02 . 1 . . . . . 112 D H . 50444 1 171 . 1 . 1 110 110 ASP N N 15 118.658 0.25 . 1 . . . . . 112 D N . 50444 1 172 . 1 . 1 111 111 PHE H H 1 7.840 0.02 . 1 . . . . . 113 F H . 50444 1 173 . 1 . 1 111 111 PHE N N 15 122.621 0.25 . 1 . . . . . 113 F N . 50444 1 174 . 1 . 1 112 112 LEU H H 1 8.237 0.02 . 1 . . . . . 114 L H . 50444 1 175 . 1 . 1 112 112 LEU N N 15 117.113 0.25 . 1 . . . . . 114 L N . 50444 1 176 . 1 . 1 113 113 LEU H H 1 7.398 0.02 . 1 . . . . . 115 L H . 50444 1 177 . 1 . 1 113 113 LEU N N 15 118.931 0.25 . 1 . . . . . 115 L N . 50444 1 178 . 1 . 1 114 114 VAL H H 1 7.080 0.02 . 1 . . . . . 116 V H . 50444 1 179 . 1 . 1 114 114 VAL N N 15 115.196 0.25 . 1 . . . . . 116 V N . 50444 1 180 . 1 . 1 115 115 ILE H H 1 6.962 0.02 . 1 . . . . . 117 I H . 50444 1 181 . 1 . 1 115 115 ILE N N 15 122.132 0.25 . 1 . . . . . 117 I N . 50444 1 182 . 1 . 1 117 117 PHE H H 1 8.599 0.02 . 1 . . . . . 119 F H . 50444 1 183 . 1 . 1 117 117 PHE N N 15 121.567 0.25 . 1 . . . . . 119 F N . 50444 1 184 . 1 . 1 118 118 ASP H H 1 8.003 0.02 . 1 . . . . . 120 D H . 50444 1 185 . 1 . 1 118 118 ASP N N 15 118.819 0.25 . 1 . . . . . 120 D N . 50444 1 186 . 1 . 1 119 119 CYS H H 1 8.154 0.02 . 1 . . . . . 121 C H . 50444 1 187 . 1 . 1 119 119 CYS N N 15 116.450 0.25 . 1 . . . . . 121 C N . 50444 1 188 . 1 . 1 120 120 TRP H H 1 10.531 0.02 . 1 . . . . . 122 W H . 50444 1 189 . 1 . 1 120 120 TRP N N 15 119.395 0.25 . 1 . . . . . 122 W N . 50444 1 190 . 1 . 1 123 123 VAL H H 1 8.332 0.02 . 1 . . . . . 125 V H . 50444 1 191 . 1 . 1 123 123 VAL N N 15 122.246 0.25 . 1 . . . . . 125 V N . 50444 1 192 . 1 . 1 124 124 GLN H H 1 8.360 0.02 . 1 . . . . . 126 Q H . 50444 1 193 . 1 . 1 124 124 GLN N N 15 126.275 0.25 . 1 . . . . . 126 Q N . 50444 1 194 . 1 . 1 125 125 GLU H H 1 7.989 0.02 . 1 . . . . . 127 E H . 50444 1 195 . 1 . 1 125 125 GLU N N 15 129.354 0.25 . 1 . . . . . 127 E N . 50444 1 stop_ save_