data_6623 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6623 _Entry.Title ; Chemical Shift Assignments for Proinsulin C-Peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-10 _Entry.Accession_date 2005-05-10 _Entry.Last_release_date 2005-11-01 _Entry.Original_release_date 2005-11-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Claudia Munte . E. . 6623 2 Luciano Vilela . . . 6623 3 Hans Kalbitzer . R. . 6623 4 Richard Garratt . C. . 6623 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . ; Institut fur Biophysik und physikalische Biochemie, Universitat Regensburg, Regensburg, Germany ; . 6623 . . 'Biomm S.A., Montes Claros, MG, Brazil' . 6623 . . ; Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Sao Carlos, SP, Brazil ; . 6623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 6623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 602 6623 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-11-01 2005-05-10 original author . 6623 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6623 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16098208 _Citation.Full_citation . _Citation.Title 'Solution Structure of Human Proinsulin C-Peptide' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 272 _Citation.Journal_issue 16 _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 4284 _Citation.Page_last 4293 _Citation.Year 2005 _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 Claudia Munte . E. . 6623 1 2 Luciano Vilela . . . 6623 1 3 Hans Kalbitzer . R. . 6623 1 4 Richard Garratt . C. . 6623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6623 _Assembly.ID 1 _Assembly.Name C-peptide _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 C-peptide 1 $C-peptide . . yes native no no . . . 6623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C-peptide _Entity.Sf_category entity _Entity.Sf_framecode C-peptide _Entity.Entry_ID 6623 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C-peptide _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 ; EAEDLQVGQVELGGGPGAGS LQPLALEGSLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16608 . Proinsulin . . . . . 100.00 86 100.00 100.00 3.41e-10 . . . . 6623 1 2 no PDB 1T0C . "Solution Structure Of Human Proinsulin C-Peptide" . . . . . 100.00 31 100.00 100.00 1.53e-09 . . . . 6623 1 3 no PDB 2KQP . "Nmr Structure Of Proinsulin" . . . . . 100.00 86 100.00 100.00 3.41e-10 . . . . 6623 1 4 no DBJ BAH59081 . "human M-proinsulin [synthetic construct]" . . . . . 100.00 87 100.00 100.00 2.79e-10 . . . . 6623 1 5 no DBJ BAJ17943 . "insulin [synthetic construct]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 6 no EMBL CAA23424 . "unnamed protein product [synthetic construct]" . . . . . 100.00 87 100.00 100.00 2.79e-10 . . . . 6623 1 7 no EMBL CAA23828 . "preproinsulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 8 no EMBL CAA24707 . "insulin C chain [synthetic construct]" . . . . . 100.00 35 100.00 100.00 7.16e-10 . . . . 6623 1 9 no EMBL CAA43403 . "Preproinsulin [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 6.56e-10 . . . . 6623 1 10 no EMBL CAA49913 . "pre-proinsulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 11 no GB AAA59172 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 12 no GB AAA59173 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 13 no GB AAA72172 . "synthetic preproinsulin [synthetic construct]" . . . . . 100.00 114 100.00 100.00 7.07e-10 . . . . 6623 1 14 no GB AAA72531 . "proinsulin [synthetic construct]" . . . . . 100.00 87 100.00 100.00 2.79e-10 . . . . 6623 1 15 no GB AAH05255 . "Insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 16 no PRF 0601246A . insulin,prepro . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 17 no REF NP_000198 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 18 no REF NP_001008996 . "insulin preproprotein [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 6.56e-10 . . . . 6623 1 19 no REF NP_001172026 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 20 no REF NP_001172027 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 21 no REF NP_001278826 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 22 no SP P01308 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Homo" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 23 no SP P30410 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Pan " . . . . . 100.00 110 100.00 100.00 6.56e-10 . . . . 6623 1 24 no SP Q6YK33 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Gori" . . . . . 100.00 110 100.00 100.00 6.70e-10 . . . . 6623 1 25 no SP Q8HXV2 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Pong" . . . . . 100.00 110 100.00 100.00 7.20e-10 . . . . 6623 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 . GLU . 6623 1 2 . ALA . 6623 1 3 . GLU . 6623 1 4 . ASP . 6623 1 5 . LEU . 6623 1 6 . GLN . 6623 1 7 . VAL . 6623 1 8 . GLY . 6623 1 9 . GLN . 6623 1 10 . VAL . 6623 1 11 . GLU . 6623 1 12 . LEU . 6623 1 13 . GLY . 6623 1 14 . GLY . 6623 1 15 . GLY . 6623 1 16 . PRO . 6623 1 17 . GLY . 6623 1 18 . ALA . 6623 1 19 . GLY . 6623 1 20 . SER . 6623 1 21 . LEU . 6623 1 22 . GLN . 6623 1 23 . PRO . 6623 1 24 . LEU . 6623 1 25 . ALA . 6623 1 26 . LEU . 6623 1 27 . GLU . 6623 1 28 . GLY . 6623 1 29 . SER . 6623 1 30 . LEU . 6623 1 31 . GLN . 6623 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 . GLU 1 1 6623 1 . ALA 2 2 6623 1 . GLU 3 3 6623 1 . ASP 4 4 6623 1 . LEU 5 5 6623 1 . GLN 6 6 6623 1 . VAL 7 7 6623 1 . GLY 8 8 6623 1 . GLN 9 9 6623 1 . VAL 10 10 6623 1 . GLU 11 11 6623 1 . LEU 12 12 6623 1 . GLY 13 13 6623 1 . GLY 14 14 6623 1 . GLY 15 15 6623 1 . PRO 16 16 6623 1 . GLY 17 17 6623 1 . ALA 18 18 6623 1 . GLY 19 19 6623 1 . SER 20 20 6623 1 . LEU 21 21 6623 1 . GLN 22 22 6623 1 . PRO 23 23 6623 1 . LEU 24 24 6623 1 . ALA 25 25 6623 1 . LEU 26 26 6623 1 . GLU 27 27 6623 1 . GLY 28 28 6623 1 . SER 29 29 6623 1 . LEU 30 30 6623 1 . GLN 31 31 6623 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 6623 _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 $C-peptide . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6623 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 6623 _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 $C-peptide . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6623 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6623 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C-peptide . . . 1 $C-peptide . . 6 . . mM . . . . 6623 1 2 D2O . . . . . . . 5 . . % . . . . 6623 1 3 H2O . . . . . . . 95 . . % . . . . 6623 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6623 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C-peptide . . . 1 $C-peptide . . 3 . . mM . . . . 6623 2 2 TFE-d2 . . . . . . . 50 . . % . . . . 6623 2 3 H2O . . . . . . . 50 . . % . . . . 6623 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6623 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C-peptide . . . 1 $C-peptide . . 1.2 . . mM . . . . 6623 3 2 TFE-d2 . . . . . . . 80 . . % . . . . 6623 3 3 H2O . . . . . . . 20 . . % . . . . 6623 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6623 _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 pH 7.0 0.1 pH 6623 1 temperature 283 1 K 6623 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6623 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6623 _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 COSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6623 1 2 TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6623 1 3 NOESY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6623 1 stop_ save_ save_COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode COSY _NMR_spec_expt.Entry_ID 6623 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6623 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 6623 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6623 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 . . 3 $sample_1 isotropic 6623 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 GLU HA H 1 3.99 0.02 . 1 . . . . 1 GLU HA . 6623 1 2 . 1 1 1 1 GLU HB2 H 1 2.15 0.02 . 1 . . . . 1 GLU HB2 . 6623 1 3 . 1 1 1 1 GLU HB3 H 1 2.05 0.02 . 1 . . . . 1 GLU HB3 . 6623 1 4 . 1 1 1 1 GLU HG2 H 1 2.39 0.02 . 1 . . . . 1 GLU HG2 . 6623 1 5 . 1 1 1 1 GLU HG3 H 1 2.39 0.02 . 1 . . . . 1 GLU HG3 . 6623 1 6 . 1 1 2 2 ALA HA H 1 4.30 0.02 . 1 . . . . 2 ALA HA . 6623 1 7 . 1 1 2 2 ALA HB1 H 1 1.41 0.02 . 1 . . . . 2 ALA HB . 6623 1 8 . 1 1 2 2 ALA HB2 H 1 1.41 0.02 . 1 . . . . 2 ALA HB . 6623 1 9 . 1 1 2 2 ALA HB3 H 1 1.41 0.02 . 1 . . . . 2 ALA HB . 6623 1 10 . 1 1 3 3 GLU H H 1 8.71 0.02 . 1 . . . . 3 GLU H . 6623 1 11 . 1 1 3 3 GLU HA H 1 4.22 0.02 . 1 . . . . 3 GLU HA . 6623 1 12 . 1 1 3 3 GLU HB2 H 1 2.02 0.02 . 1 . . . . 3 GLU HB2 . 6623 1 13 . 1 1 3 3 GLU HB3 H 1 1.94 0.02 . 1 . . . . 3 GLU HB3 . 6623 1 14 . 1 1 3 3 GLU HG2 H 1 2.27 0.02 . 1 . . . . 3 GLU HG2 . 6623 1 15 . 1 1 3 3 GLU HG3 H 1 2.27 0.02 . 1 . . . . 3 GLU HG3 . 6623 1 16 . 1 1 4 4 ASP H H 1 8.46 0.02 . 1 . . . . 4 ASP H . 6623 1 17 . 1 1 4 4 ASP HA H 1 4.57 0.02 . 1 . . . . 4 ASP HA . 6623 1 18 . 1 1 4 4 ASP HB2 H 1 2.72 0.02 . 1 . . . . 4 ASP HB2 . 6623 1 19 . 1 1 4 4 ASP HB3 H 1 2.61 0.02 . 1 . . . . 4 ASP HB3 . 6623 1 20 . 1 1 5 5 LEU H H 1 8.25 0.02 . 1 . . . . 5 LEU H . 6623 1 21 . 1 1 5 5 LEU HA H 1 4.31 0.02 . 1 . . . . 5 LEU HA . 6623 1 22 . 1 1 5 5 LEU HB2 H 1 1.64 0.02 . 1 . . . . 5 LEU HB2 . 6623 1 23 . 1 1 5 5 LEU HB3 H 1 1.58 0.02 . 2 . . . . 5 LEU HB3 . 6623 1 24 . 1 1 5 5 LEU HG H 1 1.58 0.02 . 1 . . . . 5 LEU HG . 6623 1 25 . 1 1 5 5 LEU HD11 H 1 0.92 0.02 . 1 . . . . 5 LEU HD1 . 6623 1 26 . 1 1 5 5 LEU HD12 H 1 0.92 0.02 . 1 . . . . 5 LEU HD1 . 6623 1 27 . 1 1 5 5 LEU HD13 H 1 0.92 0.02 . 1 . . . . 5 LEU HD1 . 6623 1 28 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 1 . . . . 5 LEU HD2 . 6623 1 29 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 1 . . . . 5 LEU HD2 . 6623 1 30 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 1 . . . . 5 LEU HD2 . 6623 1 31 . 1 1 6 6 GLN H H 1 8.47 0.02 . 1 . . . . 6 GLN H . 6623 1 32 . 1 1 6 6 GLN HA H 1 4.34 0.02 . 1 . . . . 6 GLN HA . 6623 1 33 . 1 1 6 6 GLN HB2 H 1 2.10 0.02 . 1 . . . . 6 GLN HB2 . 6623 1 34 . 1 1 6 6 GLN HB3 H 1 1.99 0.02 . 1 . . . . 6 GLN HB3 . 6623 1 35 . 1 1 6 6 GLN HG2 H 1 2.35 0.02 . 1 . . . . 6 GLN HG2 . 6623 1 36 . 1 1 6 6 GLN HG3 H 1 2.35 0.02 . 1 . . . . 6 GLN HG3 . 6623 1 37 . 1 1 6 6 GLN HE21 H 1 7.65 0.02 . 1 . . . . 6 GLN HE21 . 6623 1 38 . 1 1 6 6 GLN HE22 H 1 6.91 0.02 . 1 . . . . 6 GLN HE22 . 6623 1 39 . 1 1 7 7 VAL H H 1 8.22 0.02 . 1 . . . . 7 VAL H . 6623 1 40 . 1 1 7 7 VAL HA H 1 4.08 0.02 . 1 . . . . 7 VAL HA . 6623 1 41 . 1 1 7 7 VAL HB H 1 2.08 0.02 . 1 . . . . 7 VAL HB . 6623 1 42 . 1 1 7 7 VAL HG11 H 1 0.94 0.02 . 2 . . . . 7 VAL HG1 . 6623 1 43 . 1 1 7 7 VAL HG12 H 1 0.94 0.02 . 2 . . . . 7 VAL HG1 . 6623 1 44 . 1 1 7 7 VAL HG13 H 1 0.94 0.02 . 2 . . . . 7 VAL HG1 . 6623 1 45 . 1 1 7 7 VAL HG21 H 1 0.94 0.02 . 2 . . . . 7 VAL HG2 . 6623 1 46 . 1 1 7 7 VAL HG22 H 1 0.94 0.02 . 2 . . . . 7 VAL HG2 . 6623 1 47 . 1 1 7 7 VAL HG23 H 1 0.94 0.02 . 2 . . . . 7 VAL HG2 . 6623 1 48 . 1 1 8 8 GLY H H 1 8.63 0.02 . 1 . . . . 8 GLY H . 6623 1 49 . 1 1 8 8 GLY HA2 H 1 3.95 0.02 . 1 . . . . 8 GLY HA2 . 6623 1 50 . 1 1 8 8 GLY HA3 H 1 3.95 0.02 . 1 . . . . 8 GLY HA3 . 6623 1 51 . 1 1 9 9 GLN H H 1 8.31 0.02 . 1 . . . . 9 GLN H . 6623 1 52 . 1 1 9 9 GLN HA H 1 4.36 0.02 . 1 . . . . 9 GLN HA . 6623 1 53 . 1 1 9 9 GLN HB2 H 1 2.10 0.02 . 1 . . . . 9 GLN HB2 . 6623 1 54 . 1 1 9 9 GLN HB3 H 1 1.98 0.02 . 1 . . . . 9 GLN HB3 . 6623 1 55 . 1 1 9 9 GLN HG2 H 1 2.34 0.02 . 1 . . . . 9 GLN HG2 . 6623 1 56 . 1 1 9 9 GLN HG3 H 1 2.34 0.02 . 1 . . . . 9 GLN HG3 . 6623 1 57 . 1 1 9 9 GLN HE21 H 1 7.66 0.02 . 1 . . . . 9 GLN HE21 . 6623 1 58 . 1 1 9 9 GLN HE22 H 1 6.92 0.02 . 1 . . . . 9 GLN HE22 . 6623 1 59 . 1 1 10 10 VAL H H 1 8.31 0.02 . 1 . . . . 10 VAL H . 6623 1 60 . 1 1 10 10 VAL HA H 1 4.08 0.02 . 1 . . . . 10 VAL HA . 6623 1 61 . 1 1 10 10 VAL HB H 1 2.04 0.02 . 1 . . . . 10 VAL HB . 6623 1 62 . 1 1 10 10 VAL HG11 H 1 0.92 0.02 . 2 . . . . 10 VAL HG1 . 6623 1 63 . 1 1 10 10 VAL HG12 H 1 0.92 0.02 . 2 . . . . 10 VAL HG1 . 6623 1 64 . 1 1 10 10 VAL HG13 H 1 0.92 0.02 . 2 . . . . 10 VAL HG1 . 6623 1 65 . 1 1 10 10 VAL HG21 H 1 0.92 0.02 . 2 . . . . 10 VAL HG2 . 6623 1 66 . 1 1 10 10 VAL HG22 H 1 0.92 0.02 . 2 . . . . 10 VAL HG2 . 6623 1 67 . 1 1 10 10 VAL HG23 H 1 0.92 0.02 . 2 . . . . 10 VAL HG2 . 6623 1 68 . 1 1 11 11 GLU H H 1 8.65 0.02 . 1 . . . . 11 GLU H . 6623 1 69 . 1 1 11 11 GLU HA H 1 4.30 0.02 . 1 . . . . 11 GLU HA . 6623 1 70 . 1 1 11 11 GLU HB2 H 1 2.01 0.02 . 1 . . . . 11 GLU HB2 . 6623 1 71 . 1 1 11 11 GLU HB3 H 1 1.98 0.02 . 1 . . . . 11 GLU HB3 . 6623 1 72 . 1 1 11 11 GLU HG2 H 1 2.25 0.02 . 1 . . . . 11 GLU HG2 . 6623 1 73 . 1 1 11 11 GLU HG3 H 1 2.25 0.02 . 1 . . . . 11 GLU HG3 . 6623 1 74 . 1 1 12 12 LEU H H 1 8.52 0.02 . 1 . . . . 12 LEU H . 6623 1 75 . 1 1 12 12 LEU HA H 1 4.34 0.02 . 1 . . . . 12 LEU HA . 6623 1 76 . 1 1 12 12 LEU HB2 H 1 1.67 0.02 . 1 . . . . 12 LEU HB2 . 6623 1 77 . 1 1 12 12 LEU HB3 H 1 1.60 0.02 . 1 . . . . 12 LEU HB3 . 6623 1 78 . 1 1 12 12 LEU HG H 1 1.67 0.02 . 1 . . . . 12 LEU HG . 6623 1 79 . 1 1 12 12 LEU HD11 H 1 0.92 0.02 . 1 . . . . 12 LEU HD1 . 6623 1 80 . 1 1 12 12 LEU HD12 H 1 0.92 0.02 . 1 . . . . 12 LEU HD1 . 6623 1 81 . 1 1 12 12 LEU HD13 H 1 0.92 0.02 . 1 . . . . 12 LEU HD1 . 6623 1 82 . 1 1 12 12 LEU HD21 H 1 0.85 0.02 . 1 . . . . 12 LEU HD2 . 6623 1 83 . 1 1 12 12 LEU HD22 H 1 0.85 0.02 . 1 . . . . 12 LEU HD2 . 6623 1 84 . 1 1 12 12 LEU HD23 H 1 0.85 0.02 . 1 . . . . 12 LEU HD2 . 6623 1 85 . 1 1 13 13 GLY H H 1 8.61 0.02 . 1 . . . . 13 GLY H . 6623 1 86 . 1 1 13 13 GLY HA2 H 1 3.97 0.02 . 1 . . . . 13 GLY HA2 . 6623 1 87 . 1 1 13 13 GLY HA3 H 1 3.97 0.02 . 1 . . . . 13 GLY HA3 . 6623 1 88 . 1 1 14 14 GLY H H 1 8.39 0.02 . 1 . . . . 14 GLY H . 6623 1 89 . 1 1 14 14 GLY HA2 H 1 3.98 0.02 . 1 . . . . 14 GLY HA2 . 6623 1 90 . 1 1 14 14 GLY HA3 H 1 3.98 0.02 . 1 . . . . 14 GLY HA3 . 6623 1 91 . 1 1 15 15 GLY H H 1 8.31 0.02 . 1 . . . . 15 GLY H . 6623 1 92 . 1 1 15 15 GLY HA2 H 1 4.12 0.02 . 1 . . . . 15 GLY HA2 . 6623 1 93 . 1 1 15 15 GLY HA3 H 1 4.12 0.02 . 1 . . . . 15 GLY HA3 . 6623 1 94 . 1 1 16 16 PRO HA H 1 4.43 0.02 . 1 . . . . 16 PRO HA . 6623 1 95 . 1 1 16 16 PRO HB2 H 1 2.28 0.02 . 1 . . . . 16 PRO HB2 . 6623 1 96 . 1 1 16 16 PRO HB3 H 1 1.98 0.02 . 1 . . . . 16 PRO HB3 . 6623 1 97 . 1 1 16 16 PRO HG2 H 1 2.04 0.02 . 1 . . . . 16 PRO HG2 . 6623 1 98 . 1 1 16 16 PRO HG3 H 1 2.04 0.02 . 1 . . . . 16 PRO HG3 . 6623 1 99 . 1 1 16 16 PRO HD2 H 1 3.67 0.02 . 1 . . . . 16 PRO HD2 . 6623 1 100 . 1 1 16 16 PRO HD3 H 1 3.62 0.02 . 1 . . . . 16 PRO HD3 . 6623 1 101 . 1 1 17 17 GLY H H 1 8.66 0.02 . 1 . . . . 17 GLY H . 6623 1 102 . 1 1 17 17 GLY HA2 H 1 3.95 0.02 . 1 . . . . 17 GLY HA2 . 6623 1 103 . 1 1 17 17 GLY HA3 H 1 3.95 0.02 . 1 . . . . 17 GLY HA3 . 6623 1 104 . 1 1 18 18 ALA H H 1 8.26 0.02 . 1 . . . . 18 ALA H . 6623 1 105 . 1 1 18 18 ALA HA H 1 4.29 0.02 . 1 . . . . 18 ALA HA . 6623 1 106 . 1 1 18 18 ALA HB1 H 1 1.40 0.02 . 1 . . . . 18 ALA HB . 6623 1 107 . 1 1 18 18 ALA HB2 H 1 1.40 0.02 . 1 . . . . 18 ALA HB . 6623 1 108 . 1 1 18 18 ALA HB3 H 1 1.40 0.02 . 1 . . . . 18 ALA HB . 6623 1 109 . 1 1 19 19 GLY H H 1 8.55 0.02 . 1 . . . . 19 GLY H . 6623 1 110 . 1 1 19 19 GLY HA2 H 1 3.97 0.02 . 1 . . . . 19 GLY HA2 . 6623 1 111 . 1 1 19 19 GLY HA3 H 1 3.97 0.02 . 1 . . . . 19 GLY HA3 . 6623 1 112 . 1 1 20 20 SER H H 1 8.19 0.02 . 1 . . . . 20 SER H . 6623 1 113 . 1 1 20 20 SER HA H 1 4.44 0.02 . 1 . . . . 20 SER HA . 6623 1 114 . 1 1 20 20 SER HB2 H 1 3.86 0.02 . 1 . . . . 20 SER HB2 . 6623 1 115 . 1 1 20 20 SER HB3 H 1 3.86 0.02 . 1 . . . . 20 SER HB3 . 6623 1 116 . 1 1 21 21 LEU H H 1 8.38 0.02 . 1 . . . . 21 LEU H . 6623 1 117 . 1 1 21 21 LEU HA H 1 4.37 0.02 . 1 . . . . 21 LEU HA . 6623 1 118 . 1 1 21 21 LEU HB2 H 1 1.63 0.02 . 1 . . . . 21 LEU HB2 . 6623 1 119 . 1 1 21 21 LEU HB3 H 1 1.58 0.02 . 1 . . . . 21 LEU HB3 . 6623 1 120 . 1 1 21 21 LEU HG H 1 1.63 0.02 . 1 . . . . 21 LEU HG . 6623 1 121 . 1 1 21 21 LEU HD11 H 1 0.92 0.02 . 1 . . . . 21 LEU HD1 . 6623 1 122 . 1 1 21 21 LEU HD12 H 1 0.92 0.02 . 1 . . . . 21 LEU HD1 . 6623 1 123 . 1 1 21 21 LEU HD13 H 1 0.92 0.02 . 1 . . . . 21 LEU HD1 . 6623 1 124 . 1 1 21 21 LEU HD21 H 1 0.85 0.02 . 1 . . . . 21 LEU HD2 . 6623 1 125 . 1 1 21 21 LEU HD22 H 1 0.85 0.02 . 1 . . . . 21 LEU HD2 . 6623 1 126 . 1 1 21 21 LEU HD23 H 1 0.85 0.02 . 1 . . . . 21 LEU HD2 . 6623 1 127 . 1 1 22 22 GLN H H 1 8.39 0.02 . 1 . . . . 22 GLN H . 6623 1 128 . 1 1 22 22 GLN HA H 1 4.60 0.02 . 1 . . . . 22 GLN HA . 6623 1 129 . 1 1 22 22 GLN HB2 H 1 2.09 0.02 . 1 . . . . 22 GLN HB2 . 6623 1 130 . 1 1 22 22 GLN HB3 H 1 1.93 0.02 . 1 . . . . 22 GLN HB3 . 6623 1 131 . 1 1 22 22 GLN HG2 H 1 2.38 0.02 . 1 . . . . 22 GLN HG2 . 6623 1 132 . 1 1 22 22 GLN HG3 H 1 2.38 0.02 . 1 . . . . 22 GLN HG3 . 6623 1 133 . 1 1 22 22 GLN HE21 H 1 7.61 0.02 . 1 . . . . 22 GLN HE21 . 6623 1 134 . 1 1 22 22 GLN HE22 H 1 6.93 0.02 . 1 . . . . 22 GLN HE22 . 6623 1 135 . 1 1 23 23 PRO HA H 1 4.40 0.02 . 1 . . . . 23 PRO HA . 6623 1 136 . 1 1 23 23 PRO HB2 H 1 2.30 0.02 . 1 . . . . 23 PRO HB2 . 6623 1 137 . 1 1 23 23 PRO HB3 H 1 1.89 0.02 . 1 . . . . 23 PRO HB3 . 6623 1 138 . 1 1 23 23 PRO HG2 H 1 2.01 0.02 . 1 . . . . 23 PRO HG2 . 6623 1 139 . 1 1 23 23 PRO HG3 H 1 2.01 0.02 . 1 . . . . 23 PRO HG3 . 6623 1 140 . 1 1 23 23 PRO HD2 H 1 3.77 0.02 . 1 . . . . 23 PRO HD2 . 6623 1 141 . 1 1 23 23 PRO HD3 H 1 3.65 0.02 . 1 . . . . 23 PRO HD3 . 6623 1 142 . 1 1 24 24 LEU H H 1 8.43 0.02 . 1 . . . . 24 LEU H . 6623 1 143 . 1 1 24 24 LEU HA H 1 4.28 0.02 . 1 . . . . 24 LEU HA . 6623 1 144 . 1 1 24 24 LEU HB2 H 1 1.56 0.02 . 1 . . . . 24 LEU HB2 . 6623 1 145 . 1 1 24 24 LEU HB3 H 1 1.56 0.02 . 1 . . . . 24 LEU HB3 . 6623 1 146 . 1 1 24 24 LEU HG H 1 1.56 0.02 . 1 . . . . 24 LEU HG . 6623 1 147 . 1 1 24 24 LEU HD11 H 1 0.93 0.02 . 1 . . . . 24 LEU HD1 . 6623 1 148 . 1 1 24 24 LEU HD12 H 1 0.93 0.02 . 1 . . . . 24 LEU HD1 . 6623 1 149 . 1 1 24 24 LEU HD13 H 1 0.93 0.02 . 1 . . . . 24 LEU HD1 . 6623 1 150 . 1 1 24 24 LEU HD21 H 1 0.88 0.02 . 1 . . . . 24 LEU HD2 . 6623 1 151 . 1 1 24 24 LEU HD22 H 1 0.88 0.02 . 1 . . . . 24 LEU HD2 . 6623 1 152 . 1 1 24 24 LEU HD23 H 1 0.88 0.02 . 1 . . . . 24 LEU HD2 . 6623 1 153 . 1 1 25 25 ALA H H 1 8.36 0.02 . 1 . . . . 25 ALA H . 6623 1 154 . 1 1 25 25 ALA HA H 1 4.31 0.02 . 1 . . . . 25 ALA HA . 6623 1 155 . 1 1 25 25 ALA HB1 H 1 1.37 0.02 . 1 . . . . 25 ALA HB . 6623 1 156 . 1 1 25 25 ALA HB2 H 1 1.37 0.02 . 1 . . . . 25 ALA HB . 6623 1 157 . 1 1 25 25 ALA HB3 H 1 1.37 0.02 . 1 . . . . 25 ALA HB . 6623 1 158 . 1 1 26 26 LEU H H 1 8.32 0.02 . 1 . . . . 26 LEU H . 6623 1 159 . 1 1 26 26 LEU HA H 1 4.33 0.02 . 1 . . . . 26 LEU HA . 6623 1 160 . 1 1 26 26 LEU HB2 H 1 1.64 0.02 . 1 . . . . 26 LEU HB2 . 6623 1 161 . 1 1 26 26 LEU HB3 H 1 1.57 0.02 . 1 . . . . 26 LEU HB3 . 6623 1 162 . 1 1 26 26 LEU HG H 1 1.64 0.02 . 1 . . . . 26 LEU HG . 6623 1 163 . 1 1 26 26 LEU HD11 H 1 0.92 0.02 . 1 . . . . 26 LEU HD1 . 6623 1 164 . 1 1 26 26 LEU HD12 H 1 0.92 0.02 . 1 . . . . 26 LEU HD1 . 6623 1 165 . 1 1 26 26 LEU HD13 H 1 0.92 0.02 . 1 . . . . 26 LEU HD1 . 6623 1 166 . 1 1 26 26 LEU HD21 H 1 0.86 0.02 . 1 . . . . 26 LEU HD2 . 6623 1 167 . 1 1 26 26 LEU HD22 H 1 0.86 0.02 . 1 . . . . 26 LEU HD2 . 6623 1 168 . 1 1 26 26 LEU HD23 H 1 0.86 0.02 . 1 . . . . 26 LEU HD2 . 6623 1 169 . 1 1 27 27 GLU H H 1 8.54 0.02 . 1 . . . . 27 GLU H . 6623 1 170 . 1 1 27 27 GLU HA H 1 4.25 0.02 . 1 . . . . 27 GLU HA . 6623 1 171 . 1 1 27 27 GLU HB2 H 1 2.05 0.02 . 1 . . . . 27 GLU HB2 . 6623 1 172 . 1 1 27 27 GLU HB3 H 1 1.99 0.02 . 1 . . . . 27 GLU HB3 . 6623 1 173 . 1 1 27 27 GLU HG2 H 1 2.27 0.02 . 1 . . . . 27 GLU HG2 . 6623 1 174 . 1 1 27 27 GLU HG3 H 1 2.27 0.02 . 1 . . . . 27 GLU HG3 . 6623 1 175 . 1 1 28 28 GLY H H 1 8.56 0.02 . 1 . . . . 28 GLY H . 6623 1 176 . 1 1 28 28 GLY HA2 H 1 3.98 0.02 . 1 . . . . 28 GLY HA2 . 6623 1 177 . 1 1 28 28 GLY HA3 H 1 3.98 0.02 . 1 . . . . 28 GLY HA3 . 6623 1 178 . 1 1 29 29 SER H H 1 8.24 0.02 . 1 . . . . 29 SER H . 6623 1 179 . 1 1 29 29 SER HA H 1 4.45 0.02 . 1 . . . . 29 SER HA . 6623 1 180 . 1 1 29 29 SER HB2 H 1 3.88 0.02 . 1 . . . . 29 SER HB2 . 6623 1 181 . 1 1 29 29 SER HB3 H 1 3.88 0.02 . 1 . . . . 29 SER HB3 . 6623 1 182 . 1 1 30 30 LEU H H 1 8.43 0.02 . 1 . . . . 30 LEU H . 6623 1 183 . 1 1 30 30 LEU HA H 1 4.40 0.02 . 1 . . . . 30 LEU HA . 6623 1 184 . 1 1 30 30 LEU HB2 H 1 1.65 0.02 . 1 . . . . 30 LEU HB2 . 6623 1 185 . 1 1 30 30 LEU HB3 H 1 1.65 0.02 . 1 . . . . 30 LEU HB3 . 6623 1 186 . 1 1 30 30 LEU HG H 1 1.65 0.02 . 1 . . . . 30 LEU HG . 6623 1 187 . 1 1 30 30 LEU HD11 H 1 0.93 0.02 . 1 . . . . 30 LEU HD1 . 6623 1 188 . 1 1 30 30 LEU HD12 H 1 0.93 0.02 . 1 . . . . 30 LEU HD1 . 6623 1 189 . 1 1 30 30 LEU HD13 H 1 0.93 0.02 . 1 . . . . 30 LEU HD1 . 6623 1 190 . 1 1 30 30 LEU HD21 H 1 0.86 0.02 . 1 . . . . 30 LEU HD2 . 6623 1 191 . 1 1 30 30 LEU HD22 H 1 0.86 0.02 . 1 . . . . 30 LEU HD2 . 6623 1 192 . 1 1 30 30 LEU HD23 H 1 0.86 0.02 . 1 . . . . 30 LEU HD2 . 6623 1 193 . 1 1 31 31 GLN H H 1 7.97 0.02 . 1 . . . . 31 GLN H . 6623 1 194 . 1 1 31 31 GLN HA H 1 4.14 0.02 . 1 . . . . 31 GLN HA . 6623 1 195 . 1 1 31 31 GLN HB2 H 1 2.12 0.02 . 1 . . . . 31 GLN HB2 . 6623 1 196 . 1 1 31 31 GLN HB3 H 1 1.91 0.02 . 1 . . . . 31 GLN HB3 . 6623 1 197 . 1 1 31 31 GLN HG2 H 1 2.29 0.02 . 1 . . . . 31 GLN HG2 . 6623 1 198 . 1 1 31 31 GLN HG3 H 1 2.29 0.02 . 1 . . . . 31 GLN HG3 . 6623 1 199 . 1 1 31 31 GLN HE21 H 1 7.58 0.02 . 1 . . . . 31 GLN HE21 . 6623 1 200 . 1 1 31 31 GLN HE22 H 1 6.87 0.02 . 1 . . . . 31 GLN HE22 . 6623 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6623 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 . . 3 $sample_2 isotropic 6623 2 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 GLU HA H 1 4.08 0.02 . 1 . . . . 1 GLU HA . 6623 2 2 . 1 1 1 1 GLU HB2 H 1 2.31 0.02 . 1 . . . . 1 GLU HB2 . 6623 2 3 . 1 1 1 1 GLU HB3 H 1 2.14 0.02 . 1 . . . . 1 GLU HB3 . 6623 2 4 . 1 1 1 1 GLU HG2 H 1 2.52 0.02 . 1 . . . . 1 GLU HG2 . 6623 2 5 . 1 1 1 1 GLU HG3 H 1 2.52 0.02 . 1 . . . . 1 GLU HG3 . 6623 2 6 . 1 1 2 2 ALA H H 1 9.00 0.02 . 1 . . . . 2 ALA H . 6623 2 7 . 1 1 2 2 ALA HA H 1 4.23 0.02 . 1 . . . . 2 ALA HA . 6623 2 8 . 1 1 2 2 ALA HB1 H 1 1.50 0.02 . 1 . . . . 2 ALA HB . 6623 2 9 . 1 1 2 2 ALA HB2 H 1 1.50 0.02 . 1 . . . . 2 ALA HB . 6623 2 10 . 1 1 2 2 ALA HB3 H 1 1.50 0.02 . 1 . . . . 2 ALA HB . 6623 2 11 . 1 1 3 3 GLU H H 1 9.13 0.02 . 1 . . . . 3 GLU H . 6623 2 12 . 1 1 3 3 GLU HA H 1 4.16 0.02 . 1 . . . . 3 GLU HA . 6623 2 13 . 1 1 3 3 GLU HB2 H 1 2.06 0.02 . 1 . . . . 3 GLU HB2 . 6623 2 14 . 1 1 3 3 GLU HB3 H 1 2.06 0.02 . 1 . . . . 3 GLU HB3 . 6623 2 15 . 1 1 3 3 GLU HG2 H 1 2.43 0.02 . 1 . . . . 3 GLU HG2 . 6623 2 16 . 1 1 3 3 GLU HG3 H 1 2.34 0.02 . 1 . . . . 3 GLU HG3 . 6623 2 17 . 1 1 4 4 ASP H H 1 8.25 0.02 . 1 . . . . 4 ASP H . 6623 2 18 . 1 1 4 4 ASP HA H 1 4.55 0.02 . 1 . . . . 4 ASP HA . 6623 2 19 . 1 1 4 4 ASP HB2 H 1 2.78 0.02 . 1 . . . . 4 ASP HB2 . 6623 2 20 . 1 1 4 4 ASP HB3 H 1 2.74 0.02 . 1 . . . . 4 ASP HB3 . 6623 2 21 . 1 1 5 5 LEU H H 1 7.82 0.02 . 1 . . . . 5 LEU H . 6623 2 22 . 1 1 5 5 LEU HA H 1 4.32 0.02 . 1 . . . . 5 LEU HA . 6623 2 23 . 1 1 5 5 LEU HB2 H 1 1.79 0.02 . 1 . . . . 5 LEU HB2 . 6623 2 24 . 1 1 5 5 LEU HB3 H 1 1.66 0.02 . 1 . . . . 5 LEU HB3 . 6623 2 25 . 1 1 5 5 LEU HG H 1 1.67 0.02 . 1 . . . . 5 LEU HG . 6623 2 26 . 1 1 5 5 LEU HD11 H 1 0.97 0.02 . 1 . . . . 5 LEU HD1 . 6623 2 27 . 1 1 5 5 LEU HD12 H 1 0.97 0.02 . 1 . . . . 5 LEU HD1 . 6623 2 28 . 1 1 5 5 LEU HD13 H 1 0.97 0.02 . 1 . . . . 5 LEU HD1 . 6623 2 29 . 1 1 5 5 LEU HD21 H 1 0.90 0.02 . 1 . . . . 5 LEU HD2 . 6623 2 30 . 1 1 5 5 LEU HD22 H 1 0.90 0.02 . 1 . . . . 5 LEU HD2 . 6623 2 31 . 1 1 5 5 LEU HD23 H 1 0.90 0.02 . 1 . . . . 5 LEU HD2 . 6623 2 32 . 1 1 6 6 GLN H H 1 8.11 0.02 . 1 . . . . 6 GLN H . 6623 2 33 . 1 1 6 6 GLN HA H 1 4.35 0.02 . 1 . . . . 6 GLN HA . 6623 2 34 . 1 1 6 6 GLN HB2 H 1 2.21 0.02 . 1 . . . . 6 GLN HB2 . 6623 2 35 . 1 1 6 6 GLN HB3 H 1 2.11 0.02 . 1 . . . . 6 GLN HB3 . 6623 2 36 . 1 1 6 6 GLN HG2 H 1 2.44 0.02 . 1 . . . . 6 GLN HG2 . 6623 2 37 . 1 1 6 6 GLN HG3 H 1 2.40 0.02 . 1 . . . . 6 GLN HG3 . 6623 2 38 . 1 1 6 6 GLN HE21 H 1 7.41 0.02 . 1 . . . . 6 GLN HE21 . 6623 2 39 . 1 1 6 6 GLN HE22 H 1 6.71 0.02 . 1 . . . . 6 GLN HE22 . 6623 2 40 . 1 1 7 7 VAL H H 1 7.99 0.02 . 1 . . . . 7 VAL H . 6623 2 41 . 1 1 7 7 VAL HA H 1 3.99 0.02 . 1 . . . . 7 VAL HA . 6623 2 42 . 1 1 7 7 VAL HB H 1 2.15 0.02 . 1 . . . . 7 VAL HB . 6623 2 43 . 1 1 7 7 VAL HG11 H 1 1.05 0.02 . 1 . . . . 7 VAL HG1 . 6623 2 44 . 1 1 7 7 VAL HG12 H 1 1.05 0.02 . 1 . . . . 7 VAL HG1 . 6623 2 45 . 1 1 7 7 VAL HG13 H 1 1.05 0.02 . 1 . . . . 7 VAL HG1 . 6623 2 46 . 1 1 7 7 VAL HG21 H 1 1.00 0.02 . 1 . . . . 7 VAL HG2 . 6623 2 47 . 1 1 7 7 VAL HG22 H 1 1.00 0.02 . 1 . . . . 7 VAL HG2 . 6623 2 48 . 1 1 7 7 VAL HG23 H 1 1.00 0.02 . 1 . . . . 7 VAL HG2 . 6623 2 49 . 1 1 8 8 GLY H H 1 8.31 0.02 . 1 . . . . 8 GLY H . 6623 2 50 . 1 1 8 8 GLY HA2 H 1 3.97 0.02 . 1 . . . . 8 GLY HA2 . 6623 2 51 . 1 1 8 8 GLY HA3 H 1 3.97 0.02 . 1 . . . . 8 GLY HA3 . 6623 2 52 . 1 1 9 9 GLN H H 1 8.07 0.02 . 1 . . . . 9 GLN H . 6623 2 53 . 1 1 9 9 GLN HA H 1 4.30 0.02 . 1 . . . . 9 GLN HA . 6623 2 54 . 1 1 9 9 GLN HB2 H 1 2.15 0.02 . 1 . . . . 9 GLN HB2 . 6623 2 55 . 1 1 9 9 GLN HB3 H 1 2.15 0.02 . 1 . . . . 9 GLN HB3 . 6623 2 56 . 1 1 9 9 GLN HG2 H 1 2.42 0.02 . 1 . . . . 9 GLN HG2 . 6623 2 57 . 1 1 9 9 GLN HG3 H 1 2.42 0.02 . 1 . . . . 9 GLN HG3 . 6623 2 58 . 1 1 9 9 GLN HE21 H 1 7.44 0.02 . 1 . . . . 9 GLN HE21 . 6623 2 59 . 1 1 9 9 GLN HE22 H 1 6.66 0.02 . 1 . . . . 9 GLN HE22 . 6623 2 60 . 1 1 10 10 VAL H H 1 8.02 0.02 . 1 . . . . 10 VAL H . 6623 2 61 . 1 1 10 10 VAL HA H 1 3.95 0.02 . 1 . . . . 10 VAL HA . 6623 2 62 . 1 1 10 10 VAL HB H 1 2.17 0.02 . 1 . . . . 10 VAL HB . 6623 2 63 . 1 1 10 10 VAL HG11 H 1 1.03 0.02 . 1 . . . . 10 VAL HG1 . 6623 2 64 . 1 1 10 10 VAL HG12 H 1 1.03 0.02 . 1 . . . . 10 VAL HG1 . 6623 2 65 . 1 1 10 10 VAL HG13 H 1 1.03 0.02 . 1 . . . . 10 VAL HG1 . 6623 2 66 . 1 1 10 10 VAL HG21 H 1 0.97 0.02 . 1 . . . . 10 VAL HG2 . 6623 2 67 . 1 1 10 10 VAL HG22 H 1 0.97 0.02 . 1 . . . . 10 VAL HG2 . 6623 2 68 . 1 1 10 10 VAL HG23 H 1 0.97 0.02 . 1 . . . . 10 VAL HG2 . 6623 2 69 . 1 1 11 11 GLU H H 1 8.55 0.02 . 1 . . . . 11 GLU H . 6623 2 70 . 1 1 11 11 GLU HA H 1 4.27 0.02 . 1 . . . . 11 GLU HA . 6623 2 71 . 1 1 11 11 GLU HB2 H 1 2.07 0.02 . 1 . . . . 11 GLU HB2 . 6623 2 72 . 1 1 11 11 GLU HB3 H 1 2.07 0.02 . 1 . . . . 11 GLU HB3 . 6623 2 73 . 1 1 11 11 GLU HG2 H 1 2.34 0.02 . 1 . . . . 11 GLU HG2 . 6623 2 74 . 1 1 11 11 GLU HG3 H 1 2.34 0.02 . 1 . . . . 11 GLU HG3 . 6623 2 75 . 1 1 12 12 LEU H H 1 8.12 0.02 . 1 . . . . 12 LEU H . 6623 2 76 . 1 1 12 12 LEU HA H 1 4.37 0.02 . 1 . . . . 12 LEU HA . 6623 2 77 . 1 1 12 12 LEU HB2 H 1 1.78 0.02 . 1 . . . . 12 LEU HB2 . 6623 2 78 . 1 1 12 12 LEU HB3 H 1 1.65 0.02 . 1 . . . . 12 LEU HB3 . 6623 2 79 . 1 1 12 12 LEU HG H 1 1.72 0.02 . 1 . . . . 12 LEU HG . 6623 2 80 . 1 1 12 12 LEU HD11 H 1 0.95 0.02 . 1 . . . . 12 LEU HD1 . 6623 2 81 . 1 1 12 12 LEU HD12 H 1 0.95 0.02 . 1 . . . . 12 LEU HD1 . 6623 2 82 . 1 1 12 12 LEU HD13 H 1 0.95 0.02 . 1 . . . . 12 LEU HD1 . 6623 2 83 . 1 1 12 12 LEU HD21 H 1 0.91 0.02 . 1 . . . . 12 LEU HD2 . 6623 2 84 . 1 1 12 12 LEU HD22 H 1 0.91 0.02 . 1 . . . . 12 LEU HD2 . 6623 2 85 . 1 1 12 12 LEU HD23 H 1 0.91 0.02 . 1 . . . . 12 LEU HD2 . 6623 2 86 . 1 1 13 13 GLY H H 1 8.20 0.02 . 1 . . . . 13 GLY H . 6623 2 87 . 1 1 13 13 GLY HA2 H 1 4.01 0.02 . 1 . . . . 13 GLY HA2 . 6623 2 88 . 1 1 13 13 GLY HA3 H 1 4.01 0.02 . 1 . . . . 13 GLY HA3 . 6623 2 89 . 1 1 14 14 GLY H H 1 8.17 0.02 . 1 . . . . 14 GLY H . 6623 2 90 . 1 1 14 14 GLY HA2 H 1 4.02 0.02 . 1 . . . . 14 GLY HA2 . 6623 2 91 . 1 1 14 14 GLY HA3 H 1 4.02 0.02 . 1 . . . . 14 GLY HA3 . 6623 2 92 . 1 1 15 15 GLY H H 1 8.13 0.02 . 1 . . . . 15 GLY H . 6623 2 93 . 1 1 15 15 GLY HA2 H 1 4.22 0.02 . 1 . . . . 15 GLY HA2 . 6623 2 94 . 1 1 15 15 GLY HA3 H 1 4.03 0.02 . 1 . . . . 15 GLY HA3 . 6623 2 95 . 1 1 16 16 PRO HA H 1 4.43 0.02 . 1 . . . . 16 PRO HA . 6623 2 96 . 1 1 16 16 PRO HB2 H 1 2.30 0.02 . 1 . . . . 16 PRO HB2 . 6623 2 97 . 1 1 16 16 PRO HB3 H 1 2.03 0.02 . 1 . . . . 16 PRO HB3 . 6623 2 98 . 1 1 16 16 PRO HG2 H 1 2.11 0.02 . 1 . . . . 16 PRO HG2 . 6623 2 99 . 1 1 16 16 PRO HG3 H 1 2.07 0.02 . 1 . . . . 16 PRO HG3 . 6623 2 100 . 1 1 16 16 PRO HD2 H 1 3.72 0.02 . 1 . . . . 16 PRO HD2 . 6623 2 101 . 1 1 16 16 PRO HD3 H 1 3.59 0.02 . 1 . . . . 16 PRO HD3 . 6623 2 102 . 1 1 17 17 GLY H H 1 8.48 0.02 . 1 . . . . 17 GLY H . 6623 2 103 . 1 1 17 17 GLY HA2 H 1 3.97 0.02 . 1 . . . . 17 GLY HA2 . 6623 2 104 . 1 1 17 17 GLY HA3 H 1 3.97 0.02 . 1 . . . . 17 GLY HA3 . 6623 2 105 . 1 1 18 18 ALA H H 1 8.09 0.02 . 1 . . . . 18 ALA H . 6623 2 106 . 1 1 18 18 ALA HA H 1 4.28 0.02 . 1 . . . . 18 ALA HA . 6623 2 107 . 1 1 18 18 ALA HB1 H 1 1.47 0.02 . 1 . . . . 18 ALA HB . 6623 2 108 . 1 1 18 18 ALA HB2 H 1 1.47 0.02 . 1 . . . . 18 ALA HB . 6623 2 109 . 1 1 18 18 ALA HB3 H 1 1.47 0.02 . 1 . . . . 18 ALA HB . 6623 2 110 . 1 1 19 19 GLY H H 1 8.43 0.02 . 1 . . . . 19 GLY H . 6623 2 111 . 1 1 19 19 GLY HA2 H 1 4.01 0.02 . 1 . . . . 19 GLY HA2 . 6623 2 112 . 1 1 19 19 GLY HA3 H 1 3.98 0.02 . 1 . . . . 19 GLY HA3 . 6623 2 113 . 1 1 20 20 SER H H 1 8.01 0.02 . 1 . . . . 20 SER H . 6623 2 114 . 1 1 20 20 SER HA H 1 4.49 0.02 . 1 . . . . 20 SER HA . 6623 2 115 . 1 1 20 20 SER HB2 H 1 3.98 0.02 . 1 . . . . 20 SER HB2 . 6623 2 116 . 1 1 20 20 SER HB3 H 1 3.93 0.02 . 1 . . . . 20 SER HB3 . 6623 2 117 . 1 1 21 21 LEU H H 1 7.98 0.02 . 1 . . . . 21 LEU H . 6623 2 118 . 1 1 21 21 LEU HA H 1 4.46 0.02 . 1 . . . . 21 LEU HA . 6623 2 119 . 1 1 21 21 LEU HB2 H 1 1.75 0.02 . 1 . . . . 21 LEU HB2 . 6623 2 120 . 1 1 21 21 LEU HB3 H 1 1.69 0.02 . 1 . . . . 21 LEU HB3 . 6623 2 121 . 1 1 21 21 LEU HG H 1 1.75 0.02 . 1 . . . . 21 LEU HG . 6623 2 122 . 1 1 21 21 LEU HD11 H 1 0.95 0.02 . 1 . . . . 21 LEU HD1 . 6623 2 123 . 1 1 21 21 LEU HD12 H 1 0.95 0.02 . 1 . . . . 21 LEU HD1 . 6623 2 124 . 1 1 21 21 LEU HD13 H 1 0.95 0.02 . 1 . . . . 21 LEU HD1 . 6623 2 125 . 1 1 21 21 LEU HD21 H 1 0.90 0.02 . 1 . . . . 21 LEU HD2 . 6623 2 126 . 1 1 21 21 LEU HD22 H 1 0.90 0.02 . 1 . . . . 21 LEU HD2 . 6623 2 127 . 1 1 21 21 LEU HD23 H 1 0.90 0.02 . 1 . . . . 21 LEU HD2 . 6623 2 128 . 1 1 22 22 GLN H H 1 8.03 0.02 . 1 . . . . 22 GLN H . 6623 2 129 . 1 1 22 22 GLN HA H 1 4.51 0.02 . 1 . . . . 22 GLN HA . 6623 2 130 . 1 1 22 22 GLN HB2 H 1 2.17 0.02 . 1 . . . . 22 GLN HB2 . 6623 2 131 . 1 1 22 22 GLN HB3 H 1 2.09 0.02 . 1 . . . . 22 GLN HB3 . 6623 2 132 . 1 1 22 22 GLN HG2 H 1 2.43 0.02 . 1 . . . . 22 GLN HG2 . 6623 2 133 . 1 1 22 22 GLN HG3 H 1 2.43 0.02 . 1 . . . . 22 GLN HG3 . 6623 2 134 . 1 1 22 22 GLN HE21 H 1 7.35 0.02 . 1 . . . . 22 GLN HE21 . 6623 2 135 . 1 1 22 22 GLN HE22 H 1 6.63 0.02 . 1 . . . . 22 GLN HE22 . 6623 2 136 . 1 1 23 23 PRO HA H 1 4.35 0.02 . 1 . . . . 23 PRO HA . 6623 2 137 . 1 1 23 23 PRO HB2 H 1 2.36 0.02 . 1 . . . . 23 PRO HB2 . 6623 2 138 . 1 1 23 23 PRO HB3 H 1 1.93 0.02 . 1 . . . . 23 PRO HB3 . 6623 2 139 . 1 1 23 23 PRO HG2 H 1 2.13 0.02 . 1 . . . . 23 PRO HG2 . 6623 2 140 . 1 1 23 23 PRO HG3 H 1 2.01 0.02 . 1 . . . . 23 PRO HG3 . 6623 2 141 . 1 1 23 23 PRO HD2 H 1 3.76 0.02 . 1 . . . . 23 PRO HD2 . 6623 2 142 . 1 1 23 23 PRO HD3 H 1 3.70 0.02 . 1 . . . . 23 PRO HD3 . 6623 2 143 . 1 1 24 24 LEU H H 1 7.76 0.02 . 1 . . . . 24 LEU H . 6623 2 144 . 1 1 24 24 LEU HA H 1 4.25 0.02 . 1 . . . . 24 LEU HA . 6623 2 145 . 1 1 24 24 LEU HB2 H 1 1.81 0.02 . 1 . . . . 24 LEU HB2 . 6623 2 146 . 1 1 24 24 LEU HB3 H 1 1.63 0.02 . 1 . . . . 24 LEU HB3 . 6623 2 147 . 1 1 24 24 LEU HG H 1 1.70 0.02 . 1 . . . . 24 LEU HG . 6623 2 148 . 1 1 24 24 LEU HD11 H 1 0.98 0.02 . 1 . . . . 24 LEU HD1 . 6623 2 149 . 1 1 24 24 LEU HD12 H 1 0.98 0.02 . 1 . . . . 24 LEU HD1 . 6623 2 150 . 1 1 24 24 LEU HD13 H 1 0.98 0.02 . 1 . . . . 24 LEU HD1 . 6623 2 151 . 1 1 24 24 LEU HD21 H 1 0.92 0.02 . 1 . . . . 24 LEU HD2 . 6623 2 152 . 1 1 24 24 LEU HD22 H 1 0.92 0.02 . 1 . . . . 24 LEU HD2 . 6623 2 153 . 1 1 24 24 LEU HD23 H 1 0.92 0.02 . 1 . . . . 24 LEU HD2 . 6623 2 154 . 1 1 25 25 ALA H H 1 7.97 0.02 . 1 . . . . 25 ALA H . 6623 2 155 . 1 1 25 25 ALA HA H 1 4.23 0.02 . 1 . . . . 25 ALA HA . 6623 2 156 . 1 1 25 25 ALA HB1 H 1 1.48 0.02 . 1 . . . . 25 ALA HB . 6623 2 157 . 1 1 25 25 ALA HB2 H 1 1.48 0.02 . 1 . . . . 25 ALA HB . 6623 2 158 . 1 1 25 25 ALA HB3 H 1 1.48 0.02 . 1 . . . . 25 ALA HB . 6623 2 159 . 1 1 26 26 LEU H H 1 7.97 0.02 . 1 . . . . 26 LEU H . 6623 2 160 . 1 1 26 26 LEU HA H 1 4.24 0.02 . 1 . . . . 26 LEU HA . 6623 2 161 . 1 1 26 26 LEU HB2 H 1 1.76 0.02 . 1 . . . . 26 LEU HB2 . 6623 2 162 . 1 1 26 26 LEU HB3 H 1 1.70 0.02 . 2 . . . . 26 LEU HB3 . 6623 2 163 . 1 1 26 26 LEU HG H 1 1.70 0.02 . 1 . . . . 26 LEU HG . 6623 2 164 . 1 1 26 26 LEU HD11 H 1 0.94 0.02 . 1 . . . . 26 LEU HD1 . 6623 2 165 . 1 1 26 26 LEU HD12 H 1 0.94 0.02 . 1 . . . . 26 LEU HD1 . 6623 2 166 . 1 1 26 26 LEU HD13 H 1 0.94 0.02 . 1 . . . . 26 LEU HD1 . 6623 2 167 . 1 1 26 26 LEU HD21 H 1 0.92 0.02 . 1 . . . . 26 LEU HD2 . 6623 2 168 . 1 1 26 26 LEU HD22 H 1 0.92 0.02 . 1 . . . . 26 LEU HD2 . 6623 2 169 . 1 1 26 26 LEU HD23 H 1 0.92 0.02 . 1 . . . . 26 LEU HD2 . 6623 2 170 . 1 1 27 27 GLU H H 1 8.31 0.02 . 1 . . . . 27 GLU H . 6623 2 171 . 1 1 27 27 GLU HA H 1 4.15 0.02 . 1 . . . . 27 GLU HA . 6623 2 172 . 1 1 27 27 GLU HB2 H 1 2.14 0.02 . 1 . . . . 27 GLU HB2 . 6623 2 173 . 1 1 27 27 GLU HB3 H 1 2.14 0.02 . 1 . . . . 27 GLU HB3 . 6623 2 174 . 1 1 27 27 GLU HG2 H 1 2.36 0.02 . 1 . . . . 27 GLU HG2 . 6623 2 175 . 1 1 27 27 GLU HG3 H 1 2.36 0.02 . 1 . . . . 27 GLU HG3 . 6623 2 176 . 1 1 28 28 GLY H H 1 8.33 0.02 . 1 . . . . 28 GLY H . 6623 2 177 . 1 1 28 28 GLY HA2 H 1 3.99 0.02 . 1 . . . . 28 GLY HA2 . 6623 2 178 . 1 1 28 28 GLY HA3 H 1 3.99 0.02 . 1 . . . . 28 GLY HA3 . 6623 2 179 . 1 1 29 29 SER H H 1 8.04 0.02 . 1 . . . . 29 SER H . 6623 2 180 . 1 1 29 29 SER HA H 1 4.51 0.02 . 1 . . . . 29 SER HA . 6623 2 181 . 1 1 29 29 SER HB2 H 1 4.04 0.02 . 1 . . . . 29 SER HB2 . 6623 2 182 . 1 1 29 29 SER HB3 H 1 3.99 0.02 . 1 . . . . 29 SER HB3 . 6623 2 183 . 1 1 30 30 LEU H H 1 7.85 0.02 . 1 . . . . 30 LEU H . 6623 2 184 . 1 1 30 30 LEU HA H 1 4.46 0.02 . 1 . . . . 30 LEU HA . 6623 2 185 . 1 1 30 30 LEU HB2 H 1 1.77 0.02 . 1 . . . . 30 LEU HB2 . 6623 2 186 . 1 1 30 30 LEU HB3 H 1 1.68 0.02 . 1 . . . . 30 LEU HB3 . 6623 2 187 . 1 1 30 30 LEU HG H 1 1.77 0.02 . 1 . . . . 30 LEU HG . 6623 2 188 . 1 1 30 30 LEU HD11 H 1 0.95 0.02 . 1 . . . . 30 LEU HD1 . 6623 2 189 . 1 1 30 30 LEU HD12 H 1 0.95 0.02 . 1 . . . . 30 LEU HD1 . 6623 2 190 . 1 1 30 30 LEU HD13 H 1 0.95 0.02 . 1 . . . . 30 LEU HD1 . 6623 2 191 . 1 1 30 30 LEU HD21 H 1 0.90 0.02 . 1 . . . . 30 LEU HD2 . 6623 2 192 . 1 1 30 30 LEU HD22 H 1 0.90 0.02 . 1 . . . . 30 LEU HD2 . 6623 2 193 . 1 1 30 30 LEU HD23 H 1 0.90 0.02 . 1 . . . . 30 LEU HD2 . 6623 2 194 . 1 1 31 31 GLN H H 1 7.61 0.02 . 1 . . . . 31 GLN H . 6623 2 195 . 1 1 31 31 GLN HA H 1 4.20 0.02 . 1 . . . . 31 GLN HA . 6623 2 196 . 1 1 31 31 GLN HB2 H 1 2.21 0.02 . 1 . . . . 31 GLN HB2 . 6623 2 197 . 1 1 31 31 GLN HB3 H 1 2.00 0.02 . 1 . . . . 31 GLN HB3 . 6623 2 198 . 1 1 31 31 GLN HG2 H 1 2.40 0.02 . 1 . . . . 31 GLN HG2 . 6623 2 199 . 1 1 31 31 GLN HG3 H 1 2.36 0.02 . 1 . . . . 31 GLN HG3 . 6623 2 200 . 1 1 31 31 GLN HE21 H 1 7.52 0.02 . 1 . . . . 31 GLN HE21 . 6623 2 201 . 1 1 31 31 GLN HE22 H 1 6.67 0.02 . 1 . . . . 31 GLN HE22 . 6623 2 stop_ save_ save_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 6623 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 . . 3 $sample_3 isotropic 6623 3 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 GLU HA H 1 4.04 0.02 . 1 . . . . 1 GLU HA . 6623 3 2 . 1 1 1 1 GLU HB2 H 1 2.31 0.02 . 1 . . . . 1 GLU HB2 . 6623 3 3 . 1 1 1 1 GLU HB3 H 1 2.13 0.02 . 1 . . . . 1 GLU HB3 . 6623 3 4 . 1 1 1 1 GLU HG2 H 1 2.56 0.02 . 1 . . . . 1 GLU HG2 . 6623 3 5 . 1 1 1 1 GLU HG3 H 1 2.56 0.02 . 1 . . . . 1 GLU HG3 . 6623 3 6 . 1 1 2 2 ALA H H 1 8.87 0.02 . 1 . . . . 2 ALA H . 6623 3 7 . 1 1 2 2 ALA HA H 1 4.16 0.02 . 1 . . . . 2 ALA HA . 6623 3 8 . 1 1 2 2 ALA HB1 H 1 1.51 0.02 . 1 . . . . 2 ALA HB . 6623 3 9 . 1 1 2 2 ALA HB2 H 1 1.51 0.02 . 1 . . . . 2 ALA HB . 6623 3 10 . 1 1 2 2 ALA HB3 H 1 1.51 0.02 . 1 . . . . 2 ALA HB . 6623 3 11 . 1 1 3 3 GLU H H 1 9.44 0.02 . 1 . . . . 3 GLU H . 6623 3 12 . 1 1 3 3 GLU HA H 1 4.07 0.02 . 1 . . . . 3 GLU HA . 6623 3 13 . 1 1 3 3 GLU HB2 H 1 2.05 0.02 . 1 . . . . 3 GLU HB2 . 6623 3 14 . 1 1 3 3 GLU HB3 H 1 2.05 0.02 . 1 . . . . 3 GLU HB3 . 6623 3 15 . 1 1 3 3 GLU HG2 H 1 2.50 0.02 . 1 . . . . 3 GLU HG2 . 6623 3 16 . 1 1 3 3 GLU HG3 H 1 2.34 0.02 . 1 . . . . 3 GLU HG3 . 6623 3 17 . 1 1 4 4 ASP H H 1 8.19 0.02 . 1 . . . . 4 ASP H . 6623 3 18 . 1 1 4 4 ASP HA H 1 4.47 0.02 . 1 . . . . 4 ASP HA . 6623 3 19 . 1 1 4 4 ASP HB2 H 1 2.76 0.02 . 1 . . . . 4 ASP HB2 . 6623 3 20 . 1 1 4 4 ASP HB3 H 1 2.76 0.02 . 1 . . . . 4 ASP HB3 . 6623 3 21 . 1 1 5 5 LEU H H 1 7.64 0.02 . 1 . . . . 5 LEU H . 6623 3 22 . 1 1 5 5 LEU HA H 1 4.28 0.02 . 1 . . . . 5 LEU HA . 6623 3 23 . 1 1 5 5 LEU HB2 H 1 1.86 0.02 . 1 . . . . 5 LEU HB2 . 6623 3 24 . 1 1 5 5 LEU HB3 H 1 1.68 0.02 . 1 . . . . 5 LEU HB3 . 6623 3 25 . 1 1 5 5 LEU HG H 1 1.70 0.02 . 1 . . . . 5 LEU HG . 6623 3 26 . 1 1 5 5 LEU HD11 H 1 0.97 0.02 . 1 . . . . 5 LEU HD1 . 6623 3 27 . 1 1 5 5 LEU HD12 H 1 0.97 0.02 . 1 . . . . 5 LEU HD1 . 6623 3 28 . 1 1 5 5 LEU HD13 H 1 0.97 0.02 . 1 . . . . 5 LEU HD1 . 6623 3 29 . 1 1 5 5 LEU HD21 H 1 0.90 0.02 . 1 . . . . 5 LEU HD2 . 6623 3 30 . 1 1 5 5 LEU HD22 H 1 0.90 0.02 . 1 . . . . 5 LEU HD2 . 6623 3 31 . 1 1 5 5 LEU HD23 H 1 0.90 0.02 . 1 . . . . 5 LEU HD2 . 6623 3 32 . 1 1 6 6 GLN H H 1 7.96 0.02 . 1 . . . . 6 GLN H . 6623 3 33 . 1 1 6 6 GLN HA H 1 4.27 0.02 . 1 . . . . 6 GLN HA . 6623 3 34 . 1 1 6 6 GLN HB2 H 1 2.22 0.02 . 1 . . . . 6 GLN HB2 . 6623 3 35 . 1 1 6 6 GLN HB3 H 1 2.16 0.02 . 1 . . . . 6 GLN HB3 . 6623 3 36 . 1 1 6 6 GLN HG2 H 1 2.45 0.02 . 1 . . . . 6 GLN HG2 . 6623 3 37 . 1 1 6 6 GLN HG3 H 1 2.38 0.02 . 1 . . . . 6 GLN HG3 . 6623 3 38 . 1 1 6 6 GLN HE21 H 1 7.19 0.02 . 1 . . . . 6 GLN HE21 . 6623 3 39 . 1 1 6 6 GLN HE22 H 1 6.51 0.02 . 1 . . . . 6 GLN HE22 . 6623 3 40 . 1 1 7 7 VAL H H 1 7.94 0.02 . 1 . . . . 7 VAL H . 6623 3 41 . 1 1 7 7 VAL HA H 1 3.90 0.02 . 1 . . . . 7 VAL HA . 6623 3 42 . 1 1 7 7 VAL HB H 1 2.16 0.02 . 1 . . . . 7 VAL HB . 6623 3 43 . 1 1 7 7 VAL HG11 H 1 1.07 0.02 . 1 . . . . 7 VAL HG1 . 6623 3 44 . 1 1 7 7 VAL HG12 H 1 1.07 0.02 . 1 . . . . 7 VAL HG1 . 6623 3 45 . 1 1 7 7 VAL HG13 H 1 1.07 0.02 . 1 . . . . 7 VAL HG1 . 6623 3 46 . 1 1 7 7 VAL HG21 H 1 1.00 0.02 . 1 . . . . 7 VAL HG2 . 6623 3 47 . 1 1 7 7 VAL HG22 H 1 1.00 0.02 . 1 . . . . 7 VAL HG2 . 6623 3 48 . 1 1 7 7 VAL HG23 H 1 1.00 0.02 . 1 . . . . 7 VAL HG2 . 6623 3 49 . 1 1 8 8 GLY H H 1 8.17 0.02 . 1 . . . . 8 GLY H . 6623 3 50 . 1 1 8 8 GLY HA2 H 1 3.94 0.02 . 1 . . . . 8 GLY HA2 . 6623 3 51 . 1 1 8 8 GLY HA3 H 1 3.94 0.02 . 1 . . . . 8 GLY HA3 . 6623 3 52 . 1 1 9 9 GLN H H 1 7.96 0.02 . 1 . . . . 9 GLN H . 6623 3 53 . 1 1 9 9 GLN HA H 1 4.23 0.02 . 1 . . . . 9 GLN HA . 6623 3 54 . 1 1 9 9 GLN HB2 H 1 2.19 0.02 . 1 . . . . 9 GLN HB2 . 6623 3 55 . 1 1 9 9 GLN HB3 H 1 2.19 0.02 . 1 . . . . 9 GLN HB3 . 6623 3 56 . 1 1 9 9 GLN HG2 H 1 2.47 0.02 . 1 . . . . 9 GLN HG2 . 6623 3 57 . 1 1 9 9 GLN HG3 H 1 2.41 0.02 . 1 . . . . 9 GLN HG3 . 6623 3 58 . 1 1 9 9 GLN HE21 H 1 7.27 0.02 . 1 . . . . 9 GLN HE21 . 6623 3 59 . 1 1 9 9 GLN HE22 H 1 6.46 0.02 . 1 . . . . 9 GLN HE22 . 6623 3 60 . 1 1 10 10 VAL H H 1 7.94 0.02 . 1 . . . . 10 VAL H . 6623 3 61 . 1 1 10 10 VAL HA H 1 3.86 0.02 . 1 . . . . 10 VAL HA . 6623 3 62 . 1 1 10 10 VAL HB H 1 2.22 0.02 . 1 . . . . 10 VAL HB . 6623 3 63 . 1 1 10 10 VAL HG11 H 1 1.06 0.02 . 1 . . . . 10 VAL HG1 . 6623 3 64 . 1 1 10 10 VAL HG12 H 1 1.06 0.02 . 1 . . . . 10 VAL HG1 . 6623 3 65 . 1 1 10 10 VAL HG13 H 1 1.06 0.02 . 1 . . . . 10 VAL HG1 . 6623 3 66 . 1 1 10 10 VAL HG21 H 1 0.97 0.02 . 1 . . . . 10 VAL HG2 . 6623 3 67 . 1 1 10 10 VAL HG22 H 1 0.97 0.02 . 1 . . . . 10 VAL HG2 . 6623 3 68 . 1 1 10 10 VAL HG23 H 1 0.97 0.02 . 1 . . . . 10 VAL HG2 . 6623 3 69 . 1 1 11 11 GLU H H 1 8.56 0.02 . 1 . . . . 11 GLU H . 6623 3 70 . 1 1 11 11 GLU HA H 1 4.20 0.02 . 1 . . . . 11 GLU HA . 6623 3 71 . 1 1 11 11 GLU HB2 H 1 2.10 0.02 . 1 . . . . 11 GLU HB2 . 6623 3 72 . 1 1 11 11 GLU HB3 H 1 2.10 0.02 . 1 . . . . 11 GLU HB3 . 6623 3 73 . 1 1 11 11 GLU HG2 H 1 2.36 0.02 . 1 . . . . 11 GLU HG2 . 6623 3 74 . 1 1 11 11 GLU HG3 H 1 2.36 0.02 . 1 . . . . 11 GLU HG3 . 6623 3 75 . 1 1 12 12 LEU H H 1 8.05 0.02 . 1 . . . . 12 LEU H . 6623 3 76 . 1 1 12 12 LEU HA H 1 4.35 0.02 . 1 . . . . 12 LEU HA . 6623 3 77 . 1 1 12 12 LEU HB2 H 1 1.81 0.02 . 1 . . . . 12 LEU HB2 . 6623 3 78 . 1 1 12 12 LEU HB3 H 1 1.64 0.02 . 1 . . . . 12 LEU HB3 . 6623 3 79 . 1 1 12 12 LEU HG H 1 1.75 0.02 . 1 . . . . 12 LEU HG . 6623 3 80 . 1 1 12 12 LEU HD11 H 1 0.94 0.02 . 1 . . . . 12 LEU HD1 . 6623 3 81 . 1 1 12 12 LEU HD12 H 1 0.94 0.02 . 1 . . . . 12 LEU HD1 . 6623 3 82 . 1 1 12 12 LEU HD13 H 1 0.94 0.02 . 1 . . . . 12 LEU HD1 . 6623 3 83 . 1 1 12 12 LEU HD21 H 1 0.91 0.02 . 1 . . . . 12 LEU HD2 . 6623 3 84 . 1 1 12 12 LEU HD22 H 1 0.91 0.02 . 1 . . . . 12 LEU HD2 . 6623 3 85 . 1 1 12 12 LEU HD23 H 1 0.91 0.02 . 1 . . . . 12 LEU HD2 . 6623 3 86 . 1 1 13 13 GLY H H 1 8.06 0.02 . 1 . . . . 13 GLY H . 6623 3 87 . 1 1 13 13 GLY HA2 H 1 4.01 0.02 . 1 . . . . 13 GLY HA2 . 6623 3 88 . 1 1 13 13 GLY HA3 H 1 4.01 0.02 . 1 . . . . 13 GLY HA3 . 6623 3 89 . 1 1 14 14 GLY H H 1 8.06 0.02 . 1 . . . . 14 GLY H . 6623 3 90 . 1 1 14 14 GLY HA2 H 1 4.00 0.02 . 1 . . . . 14 GLY HA2 . 6623 3 91 . 1 1 14 14 GLY HA3 H 1 4.00 0.02 . 1 . . . . 14 GLY HA3 . 6623 3 92 . 1 1 15 15 GLY H H 1 8.01 0.02 . 1 . . . . 15 GLY H . 6623 3 93 . 1 1 15 15 GLY HA2 H 1 4.23 0.02 . 1 . . . . 15 GLY HA2 . 6623 3 94 . 1 1 15 15 GLY HA3 H 1 3.99 0.02 . 1 . . . . 15 GLY HA3 . 6623 3 95 . 1 1 16 16 PRO HA H 1 4.41 0.02 . 1 . . . . 16 PRO HA . 6623 3 96 . 1 1 16 16 PRO HB2 H 1 2.29 0.02 . 1 . . . . 16 PRO HB2 . 6623 3 97 . 1 1 16 16 PRO HB3 H 1 2.00 0.02 . 1 . . . . 16 PRO HB3 . 6623 3 98 . 1 1 16 16 PRO HG2 H 1 2.10 0.02 . 1 . . . . 16 PRO HG2 . 6623 3 99 . 1 1 16 16 PRO HG3 H 1 2.03 0.02 . 1 . . . . 16 PRO HG3 . 6623 3 100 . 1 1 16 16 PRO HD2 H 1 3.72 0.02 . 1 . . . . 16 PRO HD2 . 6623 3 101 . 1 1 16 16 PRO HD3 H 1 3.58 0.02 . 1 . . . . 16 PRO HD3 . 6623 3 102 . 1 1 17 17 GLY H H 1 8.36 0.02 . 1 . . . . 17 GLY H . 6623 3 103 . 1 1 17 17 GLY HA2 H 1 3.96 0.02 . 1 . . . . 17 GLY HA2 . 6623 3 104 . 1 1 17 17 GLY HA3 H 1 3.96 0.02 . 1 . . . . 17 GLY HA3 . 6623 3 105 . 1 1 18 18 ALA H H 1 7.96 0.02 . 1 . . . . 18 ALA H . 6623 3 106 . 1 1 18 18 ALA HA H 1 4.27 0.02 . 1 . . . . 18 ALA HA . 6623 3 107 . 1 1 18 18 ALA HB1 H 1 1.47 0.02 . 1 . . . . 18 ALA HB . 6623 3 108 . 1 1 18 18 ALA HB2 H 1 1.47 0.02 . 1 . . . . 18 ALA HB . 6623 3 109 . 1 1 18 18 ALA HB3 H 1 1.47 0.02 . 1 . . . . 18 ALA HB . 6623 3 110 . 1 1 19 19 GLY H H 1 8.31 0.02 . 1 . . . . 19 GLY H . 6623 3 111 . 1 1 19 19 GLY HA2 H 1 3.97 0.02 . 1 . . . . 19 GLY HA2 . 6623 3 112 . 1 1 19 19 GLY HA3 H 1 3.97 0.02 . 1 . . . . 19 GLY HA3 . 6623 3 113 . 1 1 20 20 SER H H 1 7.95 0.02 . 1 . . . . 20 SER H . 6623 3 114 . 1 1 20 20 SER HA H 1 4.48 0.02 . 1 . . . . 20 SER HA . 6623 3 115 . 1 1 20 20 SER HB2 H 1 4.01 0.02 . 1 . . . . 20 SER HB2 . 6623 3 116 . 1 1 20 20 SER HB3 H 1 3.92 0.02 . 1 . . . . 20 SER HB3 . 6623 3 117 . 1 1 21 21 LEU H H 1 7.85 0.02 . 1 . . . . 21 LEU H . 6623 3 118 . 1 1 21 21 LEU HA H 1 4.47 0.02 . 1 . . . . 21 LEU HA . 6623 3 119 . 1 1 21 21 LEU HB2 H 1 1.75 0.02 . 1 . . . . 21 LEU HB2 . 6623 3 120 . 1 1 21 21 LEU HB3 H 1 1.69 0.02 . 1 . . . . 21 LEU HB3 . 6623 3 121 . 1 1 21 21 LEU HG H 1 1.75 0.02 . 1 . . . . 21 LEU HG . 6623 3 122 . 1 1 21 21 LEU HD11 H 1 0.96 0.02 . 1 . . . . 21 LEU HD1 . 6623 3 123 . 1 1 21 21 LEU HD12 H 1 0.96 0.02 . 1 . . . . 21 LEU HD1 . 6623 3 124 . 1 1 21 21 LEU HD13 H 1 0.96 0.02 . 1 . . . . 21 LEU HD1 . 6623 3 125 . 1 1 21 21 LEU HD21 H 1 0.90 0.02 . 1 . . . . 21 LEU HD2 . 6623 3 126 . 1 1 21 21 LEU HD22 H 1 0.90 0.02 . 1 . . . . 21 LEU HD2 . 6623 3 127 . 1 1 21 21 LEU HD23 H 1 0.90 0.02 . 1 . . . . 21 LEU HD2 . 6623 3 128 . 1 1 22 22 GLN H H 1 7.92 0.02 . 1 . . . . 22 GLN H . 6623 3 129 . 1 1 22 22 GLN HA H 1 4.49 0.02 . 1 . . . . 22 GLN HA . 6623 3 130 . 1 1 22 22 GLN HB2 H 1 2.18 0.02 . 1 . . . . 22 GLN HB2 . 6623 3 131 . 1 1 22 22 GLN HB3 H 1 2.10 0.02 . 1 . . . . 22 GLN HB3 . 6623 3 132 . 1 1 22 22 GLN HG2 H 1 2.44 0.02 . 1 . . . . 22 GLN HG2 . 6623 3 133 . 1 1 22 22 GLN HG3 H 1 2.44 0.02 . 1 . . . . 22 GLN HG3 . 6623 3 134 . 1 1 22 22 GLN HE21 H 1 7.27 0.02 . 1 . . . . 22 GLN HE21 . 6623 3 135 . 1 1 22 22 GLN HE22 H 1 6.46 0.02 . 1 . . . . 22 GLN HE22 . 6623 3 136 . 1 1 23 23 PRO HA H 1 4.35 0.02 . 1 . . . . 23 PRO HA . 6623 3 137 . 1 1 23 23 PRO HB2 H 1 2.36 0.02 . 1 . . . . 23 PRO HB2 . 6623 3 138 . 1 1 23 23 PRO HB3 H 1 1.93 0.02 . 1 . . . . 23 PRO HB3 . 6623 3 139 . 1 1 23 23 PRO HG2 H 1 2.13 0.02 . 1 . . . . 23 PRO HG2 . 6623 3 140 . 1 1 23 23 PRO HG3 H 1 2.01 0.02 . 1 . . . . 23 PRO HG3 . 6623 3 141 . 1 1 23 23 PRO HD2 H 1 3.75 0.02 . 1 . . . . 23 PRO HD2 . 6623 3 142 . 1 1 23 23 PRO HD3 H 1 3.71 0.02 . 1 . . . . 23 PRO HD3 . 6623 3 143 . 1 1 24 24 LEU H H 1 7.63 0.02 . 1 . . . . 24 LEU H . 6623 3 144 . 1 1 24 24 LEU HA H 1 4.24 0.02 . 1 . . . . 24 LEU HA . 6623 3 145 . 1 1 24 24 LEU HB2 H 1 1.81 0.02 . 1 . . . . 24 LEU HB2 . 6623 3 146 . 1 1 24 24 LEU HB3 H 1 1.64 0.02 . 1 . . . . 24 LEU HB3 . 6623 3 147 . 1 1 24 24 LEU HG H 1 1.70 0.02 . 1 . . . . 24 LEU HG . 6623 3 148 . 1 1 24 24 LEU HD11 H 1 0.98 0.02 . 1 . . . . 24 LEU HD1 . 6623 3 149 . 1 1 24 24 LEU HD12 H 1 0.98 0.02 . 1 . . . . 24 LEU HD1 . 6623 3 150 . 1 1 24 24 LEU HD13 H 1 0.98 0.02 . 1 . . . . 24 LEU HD1 . 6623 3 151 . 1 1 24 24 LEU HD21 H 1 0.91 0.02 . 1 . . . . 24 LEU HD2 . 6623 3 152 . 1 1 24 24 LEU HD22 H 1 0.91 0.02 . 1 . . . . 24 LEU HD2 . 6623 3 153 . 1 1 24 24 LEU HD23 H 1 0.91 0.02 . 1 . . . . 24 LEU HD2 . 6623 3 154 . 1 1 25 25 ALA H H 1 7.90 0.02 . 1 . . . . 25 ALA H . 6623 3 155 . 1 1 25 25 ALA HA H 1 4.22 0.02 . 1 . . . . 25 ALA HA . 6623 3 156 . 1 1 25 25 ALA HB1 H 1 1.49 0.02 . 1 . . . . 25 ALA HB . 6623 3 157 . 1 1 25 25 ALA HB2 H 1 1.49 0.02 . 1 . . . . 25 ALA HB . 6623 3 158 . 1 1 25 25 ALA HB3 H 1 1.49 0.02 . 1 . . . . 25 ALA HB . 6623 3 159 . 1 1 26 26 LEU H H 1 7.96 0.02 . 1 . . . . 26 LEU H . 6623 3 160 . 1 1 26 26 LEU HA H 1 4.22 0.02 . 1 . . . . 26 LEU HA . 6623 3 161 . 1 1 26 26 LEU HB2 H 1 1.77 0.02 . 1 . . . . 26 LEU HB2 . 6623 3 162 . 1 1 26 26 LEU HB3 H 1 1.71 0.02 . 2 . . . . 26 LEU HB3 . 6623 3 163 . 1 1 26 26 LEU HG H 1 1.71 0.02 . 1 . . . . 26 LEU HG . 6623 3 164 . 1 1 26 26 LEU HD11 H 1 1.06 0.02 . 1 . . . . 26 LEU HD1 . 6623 3 165 . 1 1 26 26 LEU HD12 H 1 1.06 0.02 . 1 . . . . 26 LEU HD1 . 6623 3 166 . 1 1 26 26 LEU HD13 H 1 1.06 0.02 . 1 . . . . 26 LEU HD1 . 6623 3 167 . 1 1 26 26 LEU HD21 H 1 0.98 0.02 . 1 . . . . 26 LEU HD2 . 6623 3 168 . 1 1 26 26 LEU HD22 H 1 0.98 0.02 . 1 . . . . 26 LEU HD2 . 6623 3 169 . 1 1 26 26 LEU HD23 H 1 0.98 0.02 . 1 . . . . 26 LEU HD2 . 6623 3 170 . 1 1 27 27 GLU H H 1 8.37 0.02 . 1 . . . . 27 GLU H . 6623 3 171 . 1 1 27 27 GLU HA H 1 4.12 0.02 . 1 . . . . 27 GLU HA . 6623 3 172 . 1 1 27 27 GLU HB2 H 1 2.14 0.02 . 1 . . . . 27 GLU HB2 . 6623 3 173 . 1 1 27 27 GLU HB3 H 1 2.14 0.02 . 1 . . . . 27 GLU HB3 . 6623 3 174 . 1 1 27 27 GLU HG2 H 1 2.37 0.02 . 1 . . . . 27 GLU HG2 . 6623 3 175 . 1 1 27 27 GLU HG3 H 1 2.37 0.02 . 1 . . . . 27 GLU HG3 . 6623 3 176 . 1 1 28 28 GLY H H 1 8.28 0.02 . 1 . . . . 28 GLY H . 6623 3 177 . 1 1 28 28 GLY HA2 H 1 4.01 0.02 . 1 . . . . 28 GLY HA2 . 6623 3 178 . 1 1 28 28 GLY HA3 H 1 3.93 0.02 . 1 . . . . 28 GLY HA3 . 6623 3 179 . 1 1 29 29 SER H H 1 7.94 0.02 . 1 . . . . 29 SER H . 6623 3 180 . 1 1 29 29 SER HA H 1 4.48 0.02 . 1 . . . . 29 SER HA . 6623 3 181 . 1 1 29 29 SER HB2 H 1 4.06 0.02 . 1 . . . . 29 SER HB2 . 6623 3 182 . 1 1 29 29 SER HB3 H 1 4.00 0.02 . 1 . . . . 29 SER HB3 . 6623 3 183 . 1 1 30 30 LEU H H 1 7.72 0.02 . 1 . . . . 30 LEU H . 6623 3 184 . 1 1 30 30 LEU HA H 1 4.43 0.02 . 1 . . . . 30 LEU HA . 6623 3 185 . 1 1 30 30 LEU HB2 H 1 1.78 0.02 . 1 . . . . 30 LEU HB2 . 6623 3 186 . 1 1 30 30 LEU HB3 H 1 1.66 0.02 . 1 . . . . 30 LEU HB3 . 6623 3 187 . 1 1 30 30 LEU HG H 1 1.78 0.02 . 1 . . . . 30 LEU HG . 6623 3 188 . 1 1 30 30 LEU HD11 H 1 0.95 0.02 . 1 . . . . 30 LEU HD1 . 6623 3 189 . 1 1 30 30 LEU HD12 H 1 0.95 0.02 . 1 . . . . 30 LEU HD1 . 6623 3 190 . 1 1 30 30 LEU HD13 H 1 0.95 0.02 . 1 . . . . 30 LEU HD1 . 6623 3 191 . 1 1 30 30 LEU HD21 H 1 0.90 0.02 . 1 . . . . 30 LEU HD2 . 6623 3 192 . 1 1 30 30 LEU HD22 H 1 0.90 0.02 . 1 . . . . 30 LEU HD2 . 6623 3 193 . 1 1 30 30 LEU HD23 H 1 0.90 0.02 . 1 . . . . 30 LEU HD2 . 6623 3 194 . 1 1 31 31 GLN H H 1 7.54 0.02 . 1 . . . . 31 GLN H . 6623 3 195 . 1 1 31 31 GLN HA H 1 4.19 0.02 . 1 . . . . 31 GLN HA . 6623 3 196 . 1 1 31 31 GLN HB2 H 1 2.19 0.02 . 1 . . . . 31 GLN HB2 . 6623 3 197 . 1 1 31 31 GLN HB3 H 1 1.99 0.02 . 1 . . . . 31 GLN HB3 . 6623 3 198 . 1 1 31 31 GLN HG2 H 1 2.40 0.02 . 1 . . . . 31 GLN HG2 . 6623 3 199 . 1 1 31 31 GLN HG3 H 1 2.37 0.02 . 1 . . . . 31 GLN HG3 . 6623 3 200 . 1 1 31 31 GLN HE21 H 1 7.37 0.02 . 1 . . . . 31 GLN HE21 . 6623 3 201 . 1 1 31 31 GLN HE22 H 1 6.44 0.02 . 1 . . . . 31 GLN HE22 . 6623 3 stop_ save_