data_17990 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17990 _Entry.Title ; STRUCTURES AND INTERACTIONS ANALYSES OF THE INTEGRIN ALPHA-M BETA-2 CYTOPLASMIC TAILS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-11 _Entry.Accession_date 2011-10-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Geok Lin' Chua . . . 17990 2 'Xiao Yan' Tang . . . 17990 3 Monalisa Amalraj . . . 17990 4 Surajit Bhattacharjya . . . 17990 5 'Suet Mien' Tan . . . 17990 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17990 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DPC MICELLES' . 17990 MYRISTOYLATED . 17990 PEPTIDE . 17990 SOLUTION . 17990 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17990 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 17990 '1H chemical shifts' 132 17990 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 . . 2012-02-14 2011-10-11 update BMRB 'update entry citation' 17990 1 . . 2011-11-09 2011-10-11 original author 'original release' 17990 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LKJ 'BMRB Entry Tracking System' 17990 stop_ save_ ############### # Citations # ############### save_MAC-1_ALPHA_CYTOPLASMIC_TAIL _Citation.Sf_category citations _Citation.Sf_framecode MAC-1_ALPHA_CYTOPLASMIC_TAIL _Citation.Entry_ID 17990 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22052909 _Citation.Full_citation . _Citation.Title 'Structures and interaction analyses of integrin M2 cytoplasmic tails.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 51 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 43842 _Citation.Page_last 43854 _Citation.Year 2011 _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 Geok-Lin Chua . . . 17990 1 2 Xiao-Yan Tang . . . 17990 1 3 Monalisa Amalraj . . . 17990 1 4 Suet-Mien Tan . . . 17990 1 5 Surajit Bhattacharjya . . . 17990 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17990 _Assembly.ID 1 _Assembly.Name 'MYRISTOYLATED ALPHA M' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'MYRISTOYLATED ALPHA M' 1 $MAC-1 A . yes native no no . . . 17990 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MAC-1 _Entity.Sf_category entity _Entity.Sf_framecode MAC-1 _Entity.Entry_ID 17990 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KLGFFKRQYKDMMSEGGPPG AEPQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1, K 2, L 3, G ; _Entity.Polymer_author_seq_details 'INTEGRIN MAC-1 ALPHA CYTOPLASMIC TAIL' _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'INTEGRIN MAC-1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2703.118 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 2LKE . "Structures And Interaction Analyses Of The Integrin Alpha-M Beta-2 Cytoplasmic Tails" . . . . . 100.00 24 100.00 100.00 3.30e-07 . . . . 17990 1 2 no DBJ BAE91421 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 227 100.00 100.00 6.95e-09 . . . . 17990 1 3 no DBJ BAG10590 . "integrin alpha-M precursor [synthetic construct]" . . . . . 100.00 1152 100.00 100.00 1.02e-07 . . . . 17990 1 4 no DBJ BAG54538 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 558 100.00 100.00 1.65e-08 . . . . 17990 1 5 no GB AAA59491 . "leukocyte adhesion glycoprotein precursor [Homo sapiens]" . . . . . 100.00 1152 100.00 100.00 1.10e-07 . . . . 17990 1 6 no GB AAA59544 . "glycoprotein Mac-1 [Homo sapiens]" . . . . . 100.00 1153 100.00 100.00 1.04e-07 . . . . 17990 1 7 no GB AAA59903 . "neutrophil adherence receptor alpha-M subunit, partial [Homo sapiens]" . . . . . 100.00 1145 100.00 100.00 1.19e-07 . . . . 17990 1 8 no GB AAB24821 . "leukocyte integrin alpha chain [Homo sapiens]" . . . . . 100.00 1152 100.00 100.00 1.02e-07 . . . . 17990 1 9 no GB AAH96346 . "Integrin, alpha M (complement component 3 receptor 3 subunit) [Homo sapiens]" . . . . . 100.00 1152 100.00 100.00 9.91e-08 . . . . 17990 1 10 no REF NP_000623 . "integrin alpha-M isoform 2 precursor [Homo sapiens]" . . . . . 100.00 1152 100.00 100.00 1.02e-07 . . . . 17990 1 11 no REF NP_001139280 . "integrin alpha-M isoform 1 precursor [Homo sapiens]" . . . . . 100.00 1153 100.00 100.00 1.04e-07 . . . . 17990 1 12 no REF NP_001181863 . "integrin alpha-M precursor [Pan troglodytes]" . . . . . 100.00 1153 100.00 100.00 1.10e-07 . . . . 17990 1 13 no REF XP_003280535 . "PREDICTED: integrin alpha-M [Nomascus leucogenys]" . . . . . 100.00 997 100.00 100.00 1.57e-07 . . . . 17990 1 14 no REF XP_004692013 . "PREDICTED: integrin alpha-M [Condylura cristata]" . . . . . 58.33 1155 100.00 100.00 9.82e+00 . . . . 17990 1 15 no SP P11215 . "RecName: Full=Integrin alpha-M; AltName: Full=CD11 antigen-like family member B; AltName: Full=CR-3 alpha chain; AltName: Full=" . . . . . 100.00 1152 100.00 100.00 1.02e-07 . . . . 17990 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 . LYS . 17990 1 2 . LEU . 17990 1 3 . GLY . 17990 1 4 . PHE . 17990 1 5 . PHE . 17990 1 6 . LYS . 17990 1 7 . ARG . 17990 1 8 . GLN . 17990 1 9 . TYR . 17990 1 10 . LYS . 17990 1 11 . ASP . 17990 1 12 . MET . 17990 1 13 . MET . 17990 1 14 . SER . 17990 1 15 . GLU . 17990 1 16 . GLY . 17990 1 17 . GLY . 17990 1 18 . PRO . 17990 1 19 . PRO . 17990 1 20 . GLY . 17990 1 21 . ALA . 17990 1 22 . GLU . 17990 1 23 . PRO . 17990 1 24 . GLN . 17990 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 . LYS 1 1 17990 1 . LEU 2 2 17990 1 . GLY 3 3 17990 1 . PHE 4 4 17990 1 . PHE 5 5 17990 1 . LYS 6 6 17990 1 . ARG 7 7 17990 1 . GLN 8 8 17990 1 . TYR 9 9 17990 1 . LYS 10 10 17990 1 . ASP 11 11 17990 1 . MET 12 12 17990 1 . MET 13 13 17990 1 . SER 14 14 17990 1 . GLU 15 15 17990 1 . GLY 16 16 17990 1 . GLY 17 17 17990 1 . PRO 18 18 17990 1 . PRO 19 19 17990 1 . GLY 20 20 17990 1 . ALA 21 21 17990 1 . GLU 22 22 17990 1 . PRO 23 23 17990 1 . GLN 24 24 17990 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 17990 _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 $MAC-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'ITGAM (H. SAPIENS)' . 'Homo sapiens integrin, alpha M (complement component 3 receptor 3 subunit) (ITGAM), transcript variant 2, mRNA' . . 17990 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 17990 _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 $MAC-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'PEPTIDE PURCHASED FROM GL BIOCHEM' . . 17990 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MYR-ALPHA-M _Sample.Sf_category sample _Sample.Sf_framecode MYR-ALPHA-M _Sample.Entry_ID 17990 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.7 mM MYR-ALPHA-M' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MAC-1 'natural abundance' . . 1 $MAC-1 . . 0.7 . . mM . . . . 17990 1 2 'deuterated Dodecylphosphocholine' '[U-99% 2H]' . . . . . . 200 . . mM . . . . 17990 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17990 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17990 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 17990 1 stop_ save_ save_MYR-ALPHA-M_D2O _Sample.Sf_category sample _Sample.Sf_framecode MYR-ALPHA-M_D2O _Sample.Entry_ID 17990 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.7 mM MYR-ALPHA-M' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 MAC-1 'natural abundance' . . 1 $MAC-1 . . 0.7 . . mM . . . . 17990 2 2 'deuterated Dodecylphosphocholine' '[U-99% 2H]' . . . . . . 200 . . mM . . . . 17990 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17990 2 4 D2O '[U-99% 2H]' . . . . . . 100 . . % . . . . 17990 2 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 17990 _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' 10 . mM 17990 1 pH 5.6 0.01 pH 17990 1 pressure 1 . atm 17990 1 temperature 308 2 K 17990 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17990 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17990 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17990 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17990 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17990 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17990 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17990 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17990 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17990 3 'data analysis' 17990 3 'peak picking' 17990 3 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 17990 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'WITH CRYOPROBE' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17990 _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 DRX . 600 'WITH CRYOPROBE' . . 17990 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 17990 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $MYR-ALPHA-M isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17990 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $MYR-ALPHA-M isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17990 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $MYR-ALPHA-M_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17990 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $MYR-ALPHA-M_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17990 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 17990 _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' . . . . Hz -394.78 internal indirect 0.25144953 . . . . . . . . . 17990 1 H 1 DSS 'methyl protons' . . . . Hz 30.95 internal direct 1 . . . . . . . . . 17990 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 17990 _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 1H-1H TOCSY' . . . 17990 1 2 '2D 1H-1H NOESY' . . . 17990 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 LYS HA H 1 4.464 0.001 . 1 1 . . A 1 LYS HA . 17990 1 2 . 1 1 1 1 LYS HB2 H 1 1.899 0.064 . 2 1 . . A 1 LYS HB2 . 17990 1 3 . 1 1 1 1 LYS HB3 H 1 1.723 0.064 . 2 1 . . A 1 LYS HB3 . 17990 1 4 . 1 1 1 1 LYS HG2 H 1 1.402 0.002 . 2 1 . . A 1 LYS HG2 . 17990 1 5 . 1 1 1 1 LYS HG3 H 1 1.402 0.002 . 2 1 . . A 1 LYS HG3 . 17990 1 6 . 1 1 1 1 LYS HD2 H 1 1.564 0.003 . 1 1 . . A 1 LYS HD2 . 17990 1 7 . 1 1 1 1 LYS HD3 H 1 1.564 0.003 . 1 1 . . A 1 LYS HD3 . 17990 1 8 . 1 1 1 1 LYS H H 1 7.292 0.000 . 1 1 . . A 1 LYS H1 . 17990 1 9 . 1 1 1 1 LYS CA C 13 63.39 0.000 . 1 1 . . A 1 LYS CA . 17990 1 10 . 1 1 2 2 LEU H H 1 8.708 0.002 . 1 1 . . A 2 LEU H . 17990 1 11 . 1 1 2 2 LEU HA H 1 4.286 0.001 . 1 1 . . A 2 LEU HA . 17990 1 12 . 1 1 2 2 LEU HB2 H 1 1.765 0.043 . 1 1 . . A 2 LEU HB2 . 17990 1 13 . 1 1 2 2 LEU HB3 H 1 1.765 0.043 . 1 1 . . A 2 LEU HB3 . 17990 1 14 . 1 1 2 2 LEU HG H 1 1.673 0.000 . 1 1 . . A 2 LEU HG . 17990 1 15 . 1 1 2 2 LEU HD11 H 1 0.928 0.027 . 2 1 . . A 2 LEU HD11 . 17990 1 16 . 1 1 2 2 LEU HD12 H 1 0.928 0.027 . 2 1 . . A 2 LEU HD12 . 17990 1 17 . 1 1 2 2 LEU HD13 H 1 0.928 0.027 . 2 1 . . A 2 LEU HD13 . 17990 1 18 . 1 1 2 2 LEU HD21 H 1 0.986 0.027 . 2 1 . . A 2 LEU HD21 . 17990 1 19 . 1 1 2 2 LEU HD22 H 1 0.986 0.027 . 2 1 . . A 2 LEU HD22 . 17990 1 20 . 1 1 2 2 LEU HD23 H 1 0.986 0.027 . 2 1 . . A 2 LEU HD23 . 17990 1 21 . 1 1 2 2 LEU CA C 13 57.14 0.000 . 1 1 . . A 2 LEU CA . 17990 1 22 . 1 1 3 3 GLY H H 1 8.955 0.002 . 1 1 . . A 3 GLY H . 17990 1 23 . 1 1 3 3 GLY HA2 H 1 3.794 0.091 . 2 1 . . A 3 GLY HA2 . 17990 1 24 . 1 1 3 3 GLY HA3 H 1 3.984 0.091 . 2 1 . . A 3 GLY HA3 . 17990 1 25 . 1 1 3 3 GLY CA C 13 44.35 0.000 . 1 1 . . A 3 GLY CA . 17990 1 26 . 1 1 4 4 PHE H H 1 7.852 0.002 . 1 1 . . A 4 PHE H . 17990 1 27 . 1 1 4 4 PHE HA H 1 4.297 0.006 . 1 1 . . A 4 PHE HA . 17990 1 28 . 1 1 4 4 PHE HB2 H 1 2.824 0.177 . 2 1 . . A 4 PHE HB2 . 17990 1 29 . 1 1 4 4 PHE HB3 H 1 3.178 0.177 . 2 1 . . A 4 PHE HB3 . 17990 1 30 . 1 1 4 4 PHE HD1 H 1 6.727 0.003 . 3 1 . . A 4 PHE HD1 . 17990 1 31 . 1 1 4 4 PHE HD2 H 1 6.727 0.003 . 3 1 . . A 4 PHE HD2 . 17990 1 32 . 1 1 4 4 PHE HE1 H 1 7.095 0.004 . 3 1 . . A 4 PHE HE1 . 17990 1 33 . 1 1 4 4 PHE HE2 H 1 7.095 0.004 . 3 1 . . A 4 PHE HE2 . 17990 1 34 . 1 1 4 4 PHE CA C 13 60.13 0.000 . 1 1 . . A 4 PHE CA . 17990 1 35 . 1 1 5 5 PHE H H 1 7.629 0.002 . 1 1 . . A 5 PHE H . 17990 1 36 . 1 1 5 5 PHE HA H 1 4.142 0.003 . 1 1 . . A 5 PHE HA . 17990 1 37 . 1 1 5 5 PHE HB2 H 1 3.061 0.005 . 1 1 . . A 5 PHE HB2 . 17990 1 38 . 1 1 5 5 PHE HB3 H 1 3.061 0.005 . 1 1 . . A 5 PHE HB3 . 17990 1 39 . 1 1 5 5 PHE HD1 H 1 7.322 0.005 . 3 1 . . A 5 PHE HD1 . 17990 1 40 . 1 1 5 5 PHE HD2 H 1 7.322 0.005 . 3 1 . . A 5 PHE HD2 . 17990 1 41 . 1 1 5 5 PHE HE1 H 1 7.355 0.002 . 3 1 . . A 5 PHE HE1 . 17990 1 42 . 1 1 5 5 PHE HE2 H 1 7.355 0.002 . 3 1 . . A 5 PHE HE2 . 17990 1 43 . 1 1 5 5 PHE CA C 13 60.95 0.000 . 1 1 . . A 5 PHE CA . 17990 1 44 . 1 1 6 6 LYS H H 1 7.856 0.002 . 1 1 . . A 6 LYS H . 17990 1 45 . 1 1 6 6 LYS HA H 1 4.047 0.011 . 1 1 . . A 6 LYS HA . 17990 1 46 . 1 1 6 6 LYS HG2 H 1 1.402 0.001 . 2 1 . . A 6 LYS HG2 . 17990 1 47 . 1 1 6 6 LYS HG3 H 1 1.402 0.001 . 2 1 . . A 6 LYS HG3 . 17990 1 48 . 1 1 6 6 LYS HD2 H 1 1.540 0.002 . 2 1 . . A 6 LYS HD2 . 17990 1 49 . 1 1 6 6 LYS HD3 H 1 1.540 0.002 . 2 1 . . A 6 LYS HD3 . 17990 1 50 . 1 1 6 6 LYS CA C 13 58.35 0.000 . 1 1 . . A 6 LYS CA . 17990 1 51 . 1 1 7 7 ARG H H 1 8.164 0.004 . 1 1 . . A 7 ARG H . 17990 1 52 . 1 1 7 7 ARG HA H 1 4.043 0.007 . 1 1 . . A 7 ARG HA . 17990 1 53 . 1 1 7 7 ARG HB2 H 1 1.822 0.003 . 2 1 . . A 7 ARG HB2 . 17990 1 54 . 1 1 7 7 ARG HB3 H 1 1.822 0.003 . 2 1 . . A 7 ARG HB3 . 17990 1 55 . 1 1 7 7 ARG HG2 H 1 1.615 0.005 . 2 1 . . A 7 ARG HG2 . 17990 1 56 . 1 1 7 7 ARG HG3 H 1 1.615 0.005 . 2 1 . . A 7 ARG HG3 . 17990 1 57 . 1 1 7 7 ARG HD2 H 1 3.174 0.007 . 2 1 . . A 7 ARG HD2 . 17990 1 58 . 1 1 7 7 ARG HD3 H 1 3.174 0.007 . 2 1 . . A 7 ARG HD3 . 17990 1 59 . 1 1 7 7 ARG HE H 1 7.453 0.000 . 1 1 . . A 7 ARG HE . 17990 1 60 . 1 1 7 7 ARG CA C 13 58.57 0.000 . 1 1 . . A 7 ARG CA . 17990 1 61 . 1 1 8 8 GLN H H 1 7.941 0.006 . 1 1 . . A 8 GLN H . 17990 1 62 . 1 1 8 8 GLN HA H 1 4.138 0.003 . 1 1 . . A 8 GLN HA . 17990 1 63 . 1 1 8 8 GLN HB2 H 1 2.050 0.094 . 2 1 . . A 8 GLN HB2 . 17990 1 64 . 1 1 8 8 GLN HB3 H 1 2.050 0.094 . 2 1 . . A 8 GLN HB3 . 17990 1 65 . 1 1 8 8 GLN HG2 H 1 2.298 0.000 . 2 1 . . A 8 GLN HG2 . 17990 1 66 . 1 1 8 8 GLN HG3 H 1 2.298 0.000 . 2 1 . . A 8 GLN HG3 . 17990 1 67 . 1 1 8 8 GLN CA C 13 57.09 0.000 . 1 1 . . A 8 GLN CA . 17990 1 68 . 1 1 9 9 TYR H H 1 8.148 0.005 . 1 1 . . A 9 TYR H . 17990 1 69 . 1 1 9 9 TYR HA H 1 4.148 0.005 . 1 1 . . A 9 TYR HA . 17990 1 70 . 1 1 9 9 TYR HB2 H 1 2.972 0.069 . 2 1 . . A 9 TYR HB2 . 17990 1 71 . 1 1 9 9 TYR HB3 H 1 3.110 0.069 . 2 1 . . A 9 TYR HB3 . 17990 1 72 . 1 1 9 9 TYR HD1 H 1 6.959 0.004 . 3 1 . . A 9 TYR HD1 . 17990 1 73 . 1 1 9 9 TYR HD2 H 1 6.959 0.004 . 3 1 . . A 9 TYR HD2 . 17990 1 74 . 1 1 9 9 TYR HE1 H 1 6.751 0.003 . 3 1 . . A 9 TYR HE1 . 17990 1 75 . 1 1 9 9 TYR HE2 H 1 6.751 0.003 . 3 1 . . A 9 TYR HE2 . 17990 1 76 . 1 1 9 9 TYR CA C 13 60.92 0.000 . 1 1 . . A 9 TYR CA . 17990 1 77 . 1 1 10 10 LYS H H 1 7.971 0.003 . 1 1 . . A 10 LYS H . 17990 1 78 . 1 1 10 10 LYS HA H 1 3.878 0.004 . 1 1 . . A 10 LYS HA . 17990 1 79 . 1 1 10 10 LYS HB2 H 1 1.869 0.005 . 2 1 . . A 10 LYS HB2 . 17990 1 80 . 1 1 10 10 LYS HB3 H 1 1.869 0.005 . 2 1 . . A 10 LYS HB3 . 17990 1 81 . 1 1 10 10 LYS HG2 H 1 1.437 0.044 . 2 1 . . A 10 LYS HG2 . 17990 1 82 . 1 1 10 10 LYS HG3 H 1 1.437 0.044 . 2 1 . . A 10 LYS HG3 . 17990 1 83 . 1 1 10 10 LYS HD2 H 1 1.675 0.003 . 2 1 . . A 10 LYS HD2 . 17990 1 84 . 1 1 10 10 LYS HD3 H 1 1.675 0.003 . 2 1 . . A 10 LYS HD3 . 17990 1 85 . 1 1 10 10 LYS CA C 13 63.72 0.000 . 1 1 . . A 10 LYS CA . 17990 1 86 . 1 1 11 11 ASP H H 1 8.133 0.002 . 1 1 . . A 11 ASP H . 17990 1 87 . 1 1 11 11 ASP HA H 1 4.446 0.005 . 1 1 . . A 11 ASP HA . 17990 1 88 . 1 1 11 11 ASP HB2 H 1 2.676 0.005 . 2 1 . . A 11 ASP HB2 . 17990 1 89 . 1 1 11 11 ASP HB3 H 1 2.676 0.005 . 2 1 . . A 11 ASP HB3 . 17990 1 90 . 1 1 11 11 ASP CA C 13 55.09 0.000 . 1 1 . . A 11 ASP CA . 17990 1 91 . 1 1 12 12 MET H H 1 7.980 0.003 . 5 1 . . A 12 MET H . 17990 1 92 . 1 1 12 12 MET HA H 1 4.256 0.003 . 5 1 . . A 12 MET HA . 17990 1 93 . 1 1 12 12 MET HB2 H 1 2.042 0.022 . 5 1 . . A 12 MET HB2 . 17990 1 94 . 1 1 12 12 MET HB3 H 1 2.086 0.022 . 5 1 . . A 12 MET HB3 . 17990 1 95 . 1 1 12 12 MET HG2 H 1 2.560 0.034 . 5 1 . . A 12 MET HG2 . 17990 1 96 . 1 1 12 12 MET HG3 H 1 2.560 0.034 . 5 1 . . A 12 MET HG3 . 17990 1 97 . 1 1 12 12 MET CA C 13 57.39 0.000 . 5 1 . . A 12 MET CA . 17990 1 98 . 1 1 13 13 MET H H 1 7.980 0.003 . 5 1 . . A 13 MET H . 17990 1 99 . 1 1 13 13 MET HA H 1 4.256 0.004 . 5 1 . . A 13 MET HA . 17990 1 100 . 1 1 13 13 MET HB2 H 1 2.042 0.022 . 5 1 . . A 13 MET HB2 . 17990 1 101 . 1 1 13 13 MET HB3 H 1 2.086 0.022 . 5 1 . . A 13 MET HB3 . 17990 1 102 . 1 1 13 13 MET HG2 H 1 2.560 0.034 . 5 1 . . A 13 MET HG2 . 17990 1 103 . 1 1 13 13 MET HG3 H 1 2.560 0.034 . 5 1 . . A 13 MET HG3 . 17990 1 104 . 1 1 13 13 MET CA C 13 57.39 0.000 . 5 1 . . A 13 MET CA . 17990 1 105 . 1 1 14 14 SER CA C 13 58.62 0.000 . 1 1 . . A 14 SEP CA . 17990 1 106 . 1 1 14 14 SER H H 1 7.756 0.003 . 1 1 . . A 14 SEP H . 17990 1 107 . 1 1 14 14 SER HA H 1 4.386 0.003 . 1 1 . . A 14 SEP HA . 17990 1 108 . 1 1 14 14 SER HB2 H 1 3.906 0.000 . 1 1 . . A 14 SEP HB2 . 17990 1 109 . 1 1 14 14 SER HB3 H 1 3.906 0.000 . 1 1 . . A 14 SEP HB3 . 17990 1 110 . 1 1 15 15 GLU H H 1 8.309 0.002 . 1 1 . . A 15 GLU H . 17990 1 111 . 1 1 15 15 GLU HA H 1 4.323 0.004 . 1 1 . . A 15 GLU HA . 17990 1 112 . 1 1 15 15 GLU HB2 H 1 1.947 0.069 . 2 1 . . A 15 GLU HB2 . 17990 1 113 . 1 1 15 15 GLU HB3 H 1 2.096 0.069 . 2 1 . . A 15 GLU HB3 . 17990 1 114 . 1 1 15 15 GLU HG2 H 1 2.308 0.006 . 2 1 . . A 15 GLU HG2 . 17990 1 115 . 1 1 15 15 GLU HG3 H 1 2.308 0.006 . 2 1 . . A 15 GLU HG3 . 17990 1 116 . 1 1 15 15 GLU CA C 13 56.35 0.000 . 1 1 . . A 15 GLU CA . 17990 1 117 . 1 1 16 16 GLY H H 1 8.375 0.002 . 1 1 . . A 16 GLY H . 17990 1 118 . 1 1 16 16 GLY HA2 H 1 3.962 0.002 . 2 1 . . A 16 GLY HA2 . 17990 1 119 . 1 1 16 16 GLY HA3 H 1 3.962 0.002 . 2 1 . . A 16 GLY HA3 . 17990 1 120 . 1 1 16 16 GLY CA C 13 44.49 0.000 . 1 1 . . A 16 GLY CA . 17990 1 121 . 1 1 17 17 GLY H H 1 8.046 0.003 . 1 1 . . A 17 GLY H . 17990 1 122 . 1 1 17 17 GLY HA2 H 1 4.158 0.000 . 2 1 . . A 17 GLY HA2 . 17990 1 123 . 1 1 17 17 GLY HA3 H 1 4.158 0.000 . 2 1 . . A 17 GLY HA3 . 17990 1 124 . 1 1 17 17 GLY CA C 13 44.30 0.000 . 1 1 . . A 17 GLY CA . 17990 1 125 . 1 1 18 18 PRO HB2 H 1 2.300 0.031 . 1 1 . . A 18 PRO HB2 . 17990 1 126 . 1 1 18 18 PRO HB3 H 1 2.240 0.031 . 1 1 . . A 18 PRO HB3 . 17990 1 127 . 1 1 18 18 PRO HD2 H 1 3.635 0.003 . 2 1 . . A 18 PRO HD2 . 17990 1 128 . 1 1 18 18 PRO HD3 H 1 3.635 0.003 . 2 1 . . A 18 PRO HD3 . 17990 1 129 . 1 1 19 19 PRO HA H 1 4.428 0.004 . 1 1 . . A 19 PRO HA . 17990 1 130 . 1 1 19 19 PRO HB2 H 1 2.270 0.000 . 2 1 . . A 19 PRO HB2 . 17990 1 131 . 1 1 19 19 PRO HB3 H 1 2.270 0.000 . 2 1 . . A 19 PRO HB3 . 17990 1 132 . 1 1 19 19 PRO CA C 13 63.28 0.000 . 1 1 . . A 19 PRO CA . 17990 1 133 . 1 1 20 20 GLY H H 1 8.415 0.001 . 1 1 . . A 20 GLY H . 17990 1 134 . 1 1 20 20 GLY HA2 H 1 3.894 0.003 . 2 1 . . A 20 GLY HA2 . 17990 1 135 . 1 1 20 20 GLY HA3 H 1 3.894 0.003 . 2 1 . . A 20 GLY HA3 . 17990 1 136 . 1 1 20 20 GLY CA C 13 45.15 0.000 . 1 1 . . A 20 GLY CA . 17990 1 137 . 1 1 21 21 ALA H H 1 8.002 0.002 . 1 1 . . A 21 ALA H . 17990 1 138 . 1 1 21 21 ALA HA H 1 4.320 0.007 . 1 1 . . A 21 ALA HA . 17990 1 139 . 1 1 21 21 ALA HB1 H 1 1.341 0.000 . 1 1 . . A 21 ALA HB1 . 17990 1 140 . 1 1 21 21 ALA HB2 H 1 1.341 0.000 . 1 1 . . A 21 ALA HB2 . 17990 1 141 . 1 1 21 21 ALA HB3 H 1 1.341 0.000 . 1 1 . . A 21 ALA HB3 . 17990 1 142 . 1 1 21 21 ALA CA C 13 52.02 0.000 . 1 1 . . A 21 ALA CA . 17990 1 143 . 1 1 22 22 GLU H H 1 8.318 0.004 . 1 1 . . A 22 GLU H . 17990 1 144 . 1 1 22 22 GLU HA H 1 4.562 0.000 . 1 1 . . A 22 GLU HA . 17990 1 145 . 1 1 22 22 GLU HB2 H 1 1.873 0.059 . 2 1 . . A 22 GLU HB2 . 17990 1 146 . 1 1 22 22 GLU HB3 H 1 2.024 0.059 . 2 1 . . A 22 GLU HB3 . 17990 1 147 . 1 1 22 22 GLU CA C 13 54.32 0.000 . 1 1 . . A 22 GLU CA . 17990 1 148 . 1 1 24 24 GLN H H 1 7.795 0.002 . 1 1 . . A 24 GLN H . 17990 1 149 . 1 1 24 24 GLN HA H 1 4.466 0.000 . 1 1 . . A 24 GLN HA . 17990 1 150 . 1 1 24 24 GLN HB2 H 1 1.831 0.001 . 2 1 . . A 24 GLN HB2 . 17990 1 151 . 1 1 24 24 GLN HB3 H 1 1.831 0.001 . 2 1 . . A 24 GLN HB3 . 17990 1 152 . 1 1 24 24 GLN HG2 H 1 2.230 0.002 . 2 1 . . A 24 GLN HG2 . 17990 1 153 . 1 1 24 24 GLN HG3 H 1 2.230 0.002 . 2 1 . . A 24 GLN HG3 . 17990 1 154 . 1 1 24 24 GLN CA C 13 55.12 0.000 . 1 1 . . A 24 GLN CA . 17990 1 stop_ save_