data_17149 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17149 _Entry.Title ; Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-25 _Entry.Accession_date 2010-08-25 _Entry.Last_release_date 2012-08-01 _Entry.Original_release_date 2012-08-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'High-resolution structure of a low-populated folding intermediate of the Fyn SH3 domain mutant A39V/N53P/V55L determined from NMR relaxation dispersion experiments' _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 Philipp Neudecker . . . 17149 2 Paul Robustelli . . . 17149 3 Andrea Cavalli . . . 17149 4 Michele Vendruscolo . . . 17149 5 Lewis Kay . E. . 17149 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' . 17149 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Kay group, University of Toronto' . 17149 2 . 'Vendruscolo group, University of Cambridge' . 17149 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'amyloid fibril' . 17149 'chemical exchange' . 17149 'CPMG NMR relaxation dispersion' . 17149 'Fyn SH3 domain' . 17149 'protein folding intermediate' . 17149 'protein structure' . 17149 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 17149 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 314 17149 '15N chemical shifts' 122 17149 '1H chemical shifts' 505 17149 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 . . 2012-08-01 2010-08-25 original author . 17149 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1SHF 'Structure of the native Fyn SH3 domain from H. sapiens' 17149 PDB 3CQT 'Structure of the native Fyn SH3 domain mutant N53I/V55L from G. gallus' 17149 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17149 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; High-Resolution Structure of an Amyloidogenic Low-Populated Folding Intermediate from NMR Relaxation Dispersion Experiments ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Philipp Neudecker . . . 17149 1 2 Paul Robustelli . . . 17149 1 3 Andrea Cavalli . . . 17149 1 4 Patrick Walsh . . . 17149 1 5 Patrik Lundstrom . . . 17149 1 6 Arash Zarrine-Afsar . . . 17149 1 7 Michele Vendruscolo . . . 17149 1 8 Lewis Kay . E. . 17149 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amyloid fibril' 17149 1 'chemical exchange' 17149 1 'CPMG NMR relaxation dispersion' 17149 1 'Fyn SH3 domain' 17149 1 'protein folding intermediate' 17149 1 'protein structure' 17149 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17149 _Assembly.ID 1 _Assembly.Name Fyn_SH3_A39V-N53P-V55L _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 7532.2 _Assembly.Enzyme_commission_number 2.7.10.2 _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 native 1 $Fyn_SH3_A39V-N53P-V55L A . yes native no yes . . . 17149 1 2 intermediate 1 $Fyn_SH3_A39V-N53P-V55L B . yes 'folding intermediate' no yes . . . 17149 1 3 unfolded 1 $Fyn_SH3_A39V-N53P-V55L C . no unfolded no yes . . . 17149 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Implicated in the control of cell growth.' 17149 1 'Plays a role in the regulation of intracellular calcium levels.' 17149 1 'Required in brain development and mature brain function' 17149 1 'Role in CNTN1-mediated signaling.' 17149 1 'with important roles in the regulation of axon growth, axon guidance, and neurite extension.' 17149 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fyn_SH3_A39V-N53P-V55L _Entity.Sf_category entity _Entity.Sf_framecode Fyn_SH3_A39V-N53P-V55L _Entity.Entry_ID 17149 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Fyn_SH3_A39V-N53P-V55L _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMVQISTLFEALYDYEART EDDLSFHKGEKFQILNSSEG DWWEVRSLTTGETGYIPSPY LAPVDR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The sequence has a short N-terminal cloning artifact up to and including Ser1 (GAMVQIS). Residues 2..84 are a mutant of the Fyn SH3 domain. Arg60 is a cloning artifact. ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'SH3 domain' _Entity.Mutation ; A39V N53P V55L ; _Entity.EC_number 2.7.10.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7532.2 _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 2L2P . "Folding Intermediate Of The Fyn Sh3 A39vN53PV55L FROM NMR RELAXATION Dispersion Experiments" . . . . . 100.00 66 100.00 100.00 3.46e-40 . . . . 17149 1 2 no PDB 2LP5 . "Native Structure Of The Fyn Sh3 A39vN53PV55L" . . . . . 100.00 66 100.00 100.00 3.46e-40 . . . . 17149 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Implicated in the control of cell growth.' 17149 1 'Plays a role in the regulation of intracellular calcium levels.' 17149 1 'Required in brain development and mature brain function with important roles in the regulation of axon growth, axon guidance, and neurite extension.' 17149 1 'Role in CNTN1-mediated signaling.' 17149 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 -5 GLY . 17149 1 2 -4 ALA . 17149 1 3 -3 MET . 17149 1 4 -2 VAL . 17149 1 5 -1 GLN . 17149 1 6 0 ILE . 17149 1 7 1 SER . 17149 1 8 2 THR . 17149 1 9 3 LEU . 17149 1 10 4 PHE . 17149 1 11 5 GLU . 17149 1 12 6 ALA . 17149 1 13 7 LEU . 17149 1 14 8 TYR . 17149 1 15 9 ASP . 17149 1 16 10 TYR . 17149 1 17 11 GLU . 17149 1 18 12 ALA . 17149 1 19 13 ARG . 17149 1 20 14 THR . 17149 1 21 15 GLU . 17149 1 22 16 ASP . 17149 1 23 17 ASP . 17149 1 24 18 LEU . 17149 1 25 19 SER . 17149 1 26 20 PHE . 17149 1 27 21 HIS . 17149 1 28 22 LYS . 17149 1 29 23 GLY . 17149 1 30 24 GLU . 17149 1 31 25 LYS . 17149 1 32 26 PHE . 17149 1 33 27 GLN . 17149 1 34 28 ILE . 17149 1 35 29 LEU . 17149 1 36 30 ASN . 17149 1 37 31 SER . 17149 1 38 32 SER . 17149 1 39 33 GLU . 17149 1 40 34 GLY . 17149 1 41 35 ASP . 17149 1 42 36 TRP . 17149 1 43 37 TRP . 17149 1 44 38 GLU . 17149 1 45 39 VAL . 17149 1 46 40 ARG . 17149 1 47 41 SER . 17149 1 48 42 LEU . 17149 1 49 43 THR . 17149 1 50 44 THR . 17149 1 51 45 GLY . 17149 1 52 46 GLU . 17149 1 53 47 THR . 17149 1 54 48 GLY . 17149 1 55 49 TYR . 17149 1 56 50 ILE . 17149 1 57 51 PRO . 17149 1 58 52 SER . 17149 1 59 53 PRO . 17149 1 60 54 TYR . 17149 1 61 55 LEU . 17149 1 62 56 ALA . 17149 1 63 57 PRO . 17149 1 64 58 VAL . 17149 1 65 59 ASP . 17149 1 66 60 ARG . 17149 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 . GLY 1 1 17149 1 . ALA 2 2 17149 1 . MET 3 3 17149 1 . VAL 4 4 17149 1 . GLN 5 5 17149 1 . ILE 6 6 17149 1 . SER 7 7 17149 1 . THR 8 8 17149 1 . LEU 9 9 17149 1 . PHE 10 10 17149 1 . GLU 11 11 17149 1 . ALA 12 12 17149 1 . LEU 13 13 17149 1 . TYR 14 14 17149 1 . ASP 15 15 17149 1 . TYR 16 16 17149 1 . GLU 17 17 17149 1 . ALA 18 18 17149 1 . ARG 19 19 17149 1 . THR 20 20 17149 1 . GLU 21 21 17149 1 . ASP 22 22 17149 1 . ASP 23 23 17149 1 . LEU 24 24 17149 1 . SER 25 25 17149 1 . PHE 26 26 17149 1 . HIS 27 27 17149 1 . LYS 28 28 17149 1 . GLY 29 29 17149 1 . GLU 30 30 17149 1 . LYS 31 31 17149 1 . PHE 32 32 17149 1 . GLN 33 33 17149 1 . ILE 34 34 17149 1 . LEU 35 35 17149 1 . ASN 36 36 17149 1 . SER 37 37 17149 1 . SER 38 38 17149 1 . GLU 39 39 17149 1 . GLY 40 40 17149 1 . ASP 41 41 17149 1 . TRP 42 42 17149 1 . TRP 43 43 17149 1 . GLU 44 44 17149 1 . VAL 45 45 17149 1 . ARG 46 46 17149 1 . SER 47 47 17149 1 . LEU 48 48 17149 1 . THR 49 49 17149 1 . THR 50 50 17149 1 . GLY 51 51 17149 1 . GLU 52 52 17149 1 . THR 53 53 17149 1 . GLY 54 54 17149 1 . TYR 55 55 17149 1 . ILE 56 56 17149 1 . PRO 57 57 17149 1 . SER 58 58 17149 1 . PRO 59 59 17149 1 . TYR 60 60 17149 1 . LEU 61 61 17149 1 . ALA 62 62 17149 1 . PRO 63 63 17149 1 . VAL 64 64 17149 1 . ASP 65 65 17149 1 . ARG 66 66 17149 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 17149 _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 $Fyn_SH3_A39V-N53P-V55L . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . FYN . . . . 17149 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 17149 _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 $Fyn_SH3_A39V-N53P-V55L . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET . . . . . . 17149 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_15N_H2O _Sample.Entry_ID 17149 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' [U-15N] . . 1 $Fyn_SH3_A39V-N53P-V55L . . 0.7 . . mM . . . . 17149 1 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 1 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 1 stop_ save_ save_sample_15N2H_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_15N2H_H2O _Sample.Entry_ID 17149 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-15N; U-2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.0 . . mM . . . . 17149 2 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 2 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 2 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 2 stop_ save_ save_sample_15N2H_H2O_Pf1 _Sample.Sf_category sample _Sample.Sf_framecode sample_15N2H_H2O_Pf1 _Sample.Entry_ID 17149 _Sample.ID 3 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-15N; U-2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 0.8 . . mM . . . . 17149 3 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 3 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 3 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 3 5 'Pf1 phage' 'natural abundance' . . . . . . 24 . . mg/ml . . . . 17149 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 3 stop_ save_ save_sample_15N2H_H2O_PEG _Sample.Sf_category sample _Sample.Sf_framecode sample_15N2H_H2O_PEG _Sample.Entry_ID 17149 _Sample.ID 4 _Sample.Type 'liquid crystal' _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-15N; U-2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 0.5 . . mM . . . . 17149 4 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 4 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 4 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 4 5 PEG/hexanol 'natural abundance' . . . . . . uncertain . . v/v . . . . 17149 4 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 4 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 4 stop_ save_ save_sample_13C15N2H_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_13C15N2H_H2O _Sample.Entry_ID 17149 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-13C; U-15N; U-2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.2 . . mM . . . . 17149 5 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 5 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 5 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 5 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 5 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 5 stop_ save_ save_sample_13C15N2H_H2O_Pf1 _Sample.Sf_category sample _Sample.Sf_framecode sample_13C15N2H_H2O_Pf1 _Sample.Entry_ID 17149 _Sample.ID 6 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-13C; U-15N; U-2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 0.8 . . mM . . . . 17149 6 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 6 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 6 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 6 5 'Pf1 phage' 'natural abundance' . . . . . . 36 . . mg/ml . . . . 17149 6 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 6 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 6 stop_ save_ save_sample_13C15N50%2H_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_13C15N50%2H_H2O _Sample.Entry_ID 17149 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-13C; U-15N; U-50% 2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.0 . . mM . . . . 17149 7 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 7 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 7 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 7 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 7 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 7 stop_ save_ save_sample_13C15N50%2H_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_13C15N50%2H_D2O _Sample.Entry_ID 17149 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[U-13C; U-15N; U-50% 2H]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.0 . . mM . . . . 17149 8 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 8 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 8 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 8 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17149 8 stop_ save_ save_sample_2-13C15N_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_2-13C15N_D2O _Sample.Entry_ID 17149 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[2'-13C glucose; U-15N]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.0 . . mM . . . . 17149 9 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 9 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 9 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 9 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17149 9 stop_ save_ save_sample_1-13C15N_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_1-13C15N_H2O _Sample.Entry_ID 17149 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[1'-13C glucose; U-15N]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.0 . . mM . . . . 17149 10 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 10 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 10 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 10 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17149 10 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 10 stop_ save_ save_sample_1-13C15N_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_1-13C15N_D2O _Sample.Entry_ID 17149 _Sample.ID 11 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Fyn SH3 A39V/N53P/V55L' '[1'-13C glucose; U-15N]' . . 1 $Fyn_SH3_A39V-N53P-V55L . . 1.2 . . mM . . . . 17149 11 2 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17149 11 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17149 11 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17149 11 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17149 11 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 17149 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 17149 1 pH 7.0 . pH 17149 1 pressure 1 . atm 17149 1 temperature 293.15 . K 17149 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17149 _Software.ID 1 _Software.Name NMRPipe _Software.Version '3.0 Rev 2007.068.09.07' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17149 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17149 1 stop_ save_ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 17149 _Software.ID 2 _Software.Name NMRViewJ _Software.Version 8.0.rc4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17149 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra analysis' 17149 2 stop_ save_ save_MUNIN _Software.Sf_category software _Software.Sf_framecode MUNIN _Software.Entry_ID 17149 _Software.ID 3 _Software.Name MUNIN _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Orekhov, Ibraghimov, Billeter' . . 17149 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 17149 3 stop_ save_ save_CATIA _Software.Sf_category software _Software.Sf_framecode CATIA _Software.Entry_ID 17149 _Software.ID 4 _Software.Name CATIA _Software.Version 0.52p _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Hansen . . 17149 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'CPMG analysis' 17149 4 stop_ save_ save_almost _Software.Sf_category software _Software.Sf_framecode almost _Software.Entry_ID 17149 _Software.ID 5 _Software.Name almost _Software.Version 1.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Cavalli . . 17149 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17149 5 stop_ save_ save_CamShift _Software.Sf_category software _Software.Sf_framecode CamShift _Software.Entry_ID 17149 _Software.ID 6 _Software.Name CamShift _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kohlhoff, Robustelli, Cavalli, Salvatella, Vendruscolo' . . 17149 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift restraints' 17149 6 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 17149 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17149 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17149 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17149 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17149 _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 Varian INOVA . 800 . . . 17149 1 2 spectrometer_2 Varian INOVA . 600 . . . 17149 1 3 spectrometer_3 Varian INOVA . 500 . . . 17149 1 4 spectrometer_4 Varian INOVA . 500 . . . 17149 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 17149 _Experiment_list.ID 1 _Experiment_list.Details 'The CPMG experiments were supplemented with sign determination experiments as appropriate.' 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-15N HSQC' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 2 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_15N_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 3 '3D HNCO' no . . . . . . . . . . 7 $sample_13C15N50%2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 4 '3D HNCA' no . . . . . . . . . . 7 $sample_13C15N50%2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 5 '3D C(CO)NH' no . . . . . . . . . . 7 $sample_13C15N50%2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 6 '2D 1H-13C CTHSQC' no . . . . . . . . . . 8 $sample_13C15N50%2H_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 10 $sample_1-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 8 '15N SQ CPMG' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 9 '15N SQ CPMG' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 10 '15N TROSY/AntiTROSY CPMG' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 11 '15N TROSY/AntiTROSY CPMG' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 12 '15N SQ CPMG' no . . . . . . . . . . 3 $sample_15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 13 '15N SQ CPMG' no . . . . . . . . . . 3 $sample_15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 1 14 '15N TROSY/AntiTROSY CPMG' no . . . . . . . . . . 3 $sample_15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 15 '15N TROSY/AntiTROSY CPMG' no . . . . . . . . . . 3 $sample_15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 1 16 '15N SQ CPMG' no . . . . . . . . . . 4 $sample_15N2H_H2O_PEG anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 17 '15N SQ CPMG' no . . . . . . . . . . 4 $sample_15N2H_H2O_PEG anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 18 '15N TROSY/AntiTROSY CPMG' no . . . . . . . . . . 4 $sample_15N2H_H2O_PEG anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 19 '15N TROSY/AntiTROSY CPMG' no . . . . . . . . . . 4 $sample_15N2H_H2O_PEG anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 20 '1HN SQ CPMG' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 21 '1HN SQ CPMG' no . . . . . . . . . . 2 $sample_15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 22 '15N SQ CPMG' no . . . . . . . . . . 7 $sample_13C15N50%2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 23 '13CO SQ CPMG' no . . . . . . . . . . 7 $sample_13C15N50%2H_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 24 '13CO SQ CPMG' no . . . . . . . . . . 7 $sample_13C15N50%2H_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17149 1 25 '15N SQ CPMG' no . . . . . . . . . . 5 $sample_13C15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 1 26 '13CO SQ CPMG' no . . . . . . . . . . 5 $sample_13C15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 27 '13CO SQ CPMG' no . . . . . . . . . . 5 $sample_13C15N2H_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 1 28 '15N SQ CPMG' no . . . . . . . . . . 6 $sample_13C15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 1 29 '13CO SQ CPMG' no . . . . . . . . . . 6 $sample_13C15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 30 '13CO SQ CPMG' no . . . . . . . . . . 6 $sample_13C15N2H_H2O_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 1 31 '13CA SQ CPMG' no . . . . . . . . . . 9 $sample_2-13C15N_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 32 '13CA SQ CPMG' no . . . . . . . . . . 9 $sample_2-13C15N_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17149 1 33 '13CA SQ CPMG' no . . . . . . . . . . 11 $sample_1-13C15N_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 34 '13CA SQ CPMG' no . . . . . . . . . . 11 $sample_1-13C15N_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17149 1 35 '1HA SQ CPMG' no . . . . . . . . . . 8 $sample_13C15N50%2H_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 36 '1HA SQ CPMG' no . . . . . . . . . . 8 $sample_13C15N50%2H_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17149 1 37 '13CH3 SQ CPMG' no . . . . . . . . . . 10 $sample_1-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17149 1 38 '13CH3 SQ CPMG' no . . . . . . . . . . 10 $sample_1-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17149 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 17149 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '15N chemical shifts were corrected for 2H isotope effects as described in Gardner, Rosen & Kay, Biochemistry 36, 1389-1401 (1997).' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17149 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17149 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17149 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_assignments_fynsh3a39vn53pv55l _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_fynsh3a39vn53pv55l _Assigned_chem_shift_list.Entry_ID 17149 _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 'Note: These chemical shift assignments are for the native SH3 domain mutant.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17149 1 2 '3D 1H-15N NOESY-HSQC' . . . 17149 1 3 '3D HNCO' . . . 17149 1 4 '3D HNCA' . . . 17149 1 5 '3D C(CO)NH' . . . 17149 1 6 '2D 1H-13C CTHSQC' . . . 17149 1 7 '2D 1H-13C HSQC' . . . 17149 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 17149 1 2 $NMRViewJ . . 17149 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 2 2 ALA HA H 1 4.32 0.01 . 1 . . . . -4 ALA HA . 17149 1 2 . 1 1 2 2 ALA HB1 H 1 1.35 0.01 . 1 . . . . -4 ALA HB . 17149 1 3 . 1 1 2 2 ALA HB2 H 1 1.35 0.01 . 1 . . . . -4 ALA HB . 17149 1 4 . 1 1 2 2 ALA HB3 H 1 1.35 0.01 . 1 . . . . -4 ALA HB . 17149 1 5 . 1 1 2 2 ALA C C 13 177.62 0.10 . 1 . . . . -4 ALA C . 17149 1 6 . 1 1 2 2 ALA CA C 13 52.26 0.10 . 1 . . . . -4 ALA CA . 17149 1 7 . 1 1 2 2 ALA CB C 13 19.47 0.10 . 1 . . . . -4 ALA CB . 17149 1 8 . 1 1 3 3 MET H H 1 8.49 0.01 . 1 . . . . -3 MET H . 17149 1 9 . 1 1 3 3 MET HA H 1 4.45 0.01 . 1 . . . . -3 MET HA . 17149 1 10 . 1 1 3 3 MET HB2 H 1 2.00 0.01 . 2 . . . . -3 MET HB2 . 17149 1 11 . 1 1 3 3 MET HB3 H 1 2.00 0.01 . 2 . . . . -3 MET HB3 . 17149 1 12 . 1 1 3 3 MET HE1 H 1 2.05 0.01 . 1 . . . . -3 MET HE . 17149 1 13 . 1 1 3 3 MET HE2 H 1 2.05 0.01 . 1 . . . . -3 MET HE . 17149 1 14 . 1 1 3 3 MET HE3 H 1 2.05 0.01 . 1 . . . . -3 MET HE . 17149 1 15 . 1 1 3 3 MET C C 13 176.08 0.10 . 1 . . . . -3 MET C . 17149 1 16 . 1 1 3 3 MET CA C 13 55.36 0.10 . 1 . . . . -3 MET CA . 17149 1 17 . 1 1 3 3 MET CE C 13 16.99 0.10 . 1 . . . . -3 MET CE . 17149 1 18 . 1 1 3 3 MET N N 15 120.72 0.10 . 1 . . . . -3 MET N . 17149 1 19 . 1 1 4 4 VAL H H 1 8.19 0.01 . 1 . . . . -2 VAL H . 17149 1 20 . 1 1 4 4 VAL HA H 1 4.07 0.01 . 1 . . . . -2 VAL HA . 17149 1 21 . 1 1 4 4 VAL HB H 1 1.99 0.01 . 1 . . . . -2 VAL HB . 17149 1 22 . 1 1 4 4 VAL HG11 H 1 0.86 0.01 . 1 . . . . -2 VAL HG1 . 17149 1 23 . 1 1 4 4 VAL HG12 H 1 0.86 0.01 . 1 . . . . -2 VAL HG1 . 17149 1 24 . 1 1 4 4 VAL HG13 H 1 0.86 0.01 . 1 . . . . -2 VAL HG1 . 17149 1 25 . 1 1 4 4 VAL HG21 H 1 0.87 0.01 . 1 . . . . -2 VAL HG2 . 17149 1 26 . 1 1 4 4 VAL HG22 H 1 0.87 0.01 . 1 . . . . -2 VAL HG2 . 17149 1 27 . 1 1 4 4 VAL HG23 H 1 0.87 0.01 . 1 . . . . -2 VAL HG2 . 17149 1 28 . 1 1 4 4 VAL C C 13 175.75 0.10 . 1 . . . . -2 VAL C . 17149 1 29 . 1 1 4 4 VAL CA C 13 62.12 0.10 . 1 . . . . -2 VAL CA . 17149 1 30 . 1 1 4 4 VAL CG1 C 13 21.18 0.10 . 1 . . . . -2 VAL CG1 . 17149 1 31 . 1 1 4 4 VAL CG2 C 13 20.62 0.10 . 1 . . . . -2 VAL CG2 . 17149 1 32 . 1 1 4 4 VAL N N 15 122.74 0.10 . 1 . . . . -2 VAL N . 17149 1 33 . 1 1 5 5 GLN H H 1 8.51 0.01 . 1 . . . . -1 GLN H . 17149 1 34 . 1 1 5 5 GLN HA H 1 4.34 0.01 . 1 . . . . -1 GLN HA . 17149 1 35 . 1 1 5 5 GLN HB2 H 1 1.96 0.01 . 2 . . . . -1 GLN HB2 . 17149 1 36 . 1 1 5 5 GLN HB3 H 1 1.96 0.01 . 2 . . . . -1 GLN HB3 . 17149 1 37 . 1 1 5 5 GLN HE21 H 1 7.51 0.01 . 2 . . . . -1 GLN HE21 . 17149 1 38 . 1 1 5 5 GLN HE22 H 1 6.83 0.01 . 2 . . . . -1 GLN HE22 . 17149 1 39 . 1 1 5 5 GLN HG2 H 1 2.30 0.01 . 2 . . . . -1 GLN HG2 . 17149 1 40 . 1 1 5 5 GLN HG3 H 1 2.30 0.01 . 2 . . . . -1 GLN HG3 . 17149 1 41 . 1 1 5 5 GLN C C 13 175.88 0.10 . 1 . . . . -1 GLN C . 17149 1 42 . 1 1 5 5 GLN CA C 13 55.50 0.10 . 1 . . . . -1 GLN CA . 17149 1 43 . 1 1 5 5 GLN CD C 13 180.37 0.10 . 1 . . . . -1 GLN CD . 17149 1 44 . 1 1 5 5 GLN CG C 13 33.40 0.10 . 1 . . . . -1 GLN CG . 17149 1 45 . 1 1 5 5 GLN N N 15 124.92 0.10 . 1 . . . . -1 GLN N . 17149 1 46 . 1 1 5 5 GLN NE2 N 15 112.61 0.10 . 1 . . . . -1 GLN NE2 . 17149 1 47 . 1 1 6 6 ILE H H 1 8.33 0.01 . 1 . . . . 0 ILE H . 17149 1 48 . 1 1 6 6 ILE HA H 1 4.18 0.01 . 1 . . . . 0 ILE HA . 17149 1 49 . 1 1 6 6 ILE HB H 1 1.85 0.01 . 1 . . . . 0 ILE HB . 17149 1 50 . 1 1 6 6 ILE HD11 H 1 0.75 0.01 . 1 . . . . 0 ILE HD1 . 17149 1 51 . 1 1 6 6 ILE HD12 H 1 0.75 0.01 . 1 . . . . 0 ILE HD1 . 17149 1 52 . 1 1 6 6 ILE HD13 H 1 0.75 0.01 . 1 . . . . 0 ILE HD1 . 17149 1 53 . 1 1 6 6 ILE HG12 H 1 1.42 0.01 . 2 . . . . 0 ILE HG12 . 17149 1 54 . 1 1 6 6 ILE HG13 H 1 1.16 0.01 . 2 . . . . 0 ILE HG13 . 17149 1 55 . 1 1 6 6 ILE HG21 H 1 0.94 0.01 . 1 . . . . 0 ILE HG2 . 17149 1 56 . 1 1 6 6 ILE HG22 H 1 0.94 0.01 . 1 . . . . 0 ILE HG2 . 17149 1 57 . 1 1 6 6 ILE HG23 H 1 0.94 0.01 . 1 . . . . 0 ILE HG2 . 17149 1 58 . 1 1 6 6 ILE C C 13 176.39 0.10 . 1 . . . . 0 ILE C . 17149 1 59 . 1 1 6 6 ILE CA C 13 61.26 0.10 . 1 . . . . 0 ILE CA . 17149 1 60 . 1 1 6 6 ILE CD1 C 13 12.95 0.10 . 1 . . . . 0 ILE CD1 . 17149 1 61 . 1 1 6 6 ILE CG2 C 13 17.64 0.10 . 1 . . . . 0 ILE CG2 . 17149 1 62 . 1 1 6 6 ILE N N 15 123.17 0.10 . 1 . . . . 0 ILE N . 17149 1 63 . 1 1 7 7 SER H H 1 8.52 0.01 . 1 . . . . 1 SER H . 17149 1 64 . 1 1 7 7 SER HA H 1 4.52 0.01 . 1 . . . . 1 SER HA . 17149 1 65 . 1 1 7 7 SER HB2 H 1 3.88 0.01 . 1 . . . . 1 SER HB2 . 17149 1 66 . 1 1 7 7 SER HB3 H 1 3.88 0.01 . 1 . . . . 1 SER HB3 . 17149 1 67 . 1 1 7 7 SER C C 13 174.42 0.10 . 1 . . . . 1 SER C . 17149 1 68 . 1 1 7 7 SER CA C 13 58.45 0.10 . 1 . . . . 1 SER CA . 17149 1 69 . 1 1 7 7 SER N N 15 119.66 0.10 . 1 . . . . 1 SER N . 17149 1 70 . 1 1 8 8 THR H H 1 7.92 0.01 . 1 . . . . 2 THR H . 17149 1 71 . 1 1 8 8 THR HA H 1 4.33 0.01 . 1 . . . . 2 THR HA . 17149 1 72 . 1 1 8 8 THR HB H 1 4.24 0.01 . 1 . . . . 2 THR HB . 17149 1 73 . 1 1 8 8 THR HG21 H 1 1.15 0.01 . 1 . . . . 2 THR HG2 . 17149 1 74 . 1 1 8 8 THR HG22 H 1 1.15 0.01 . 1 . . . . 2 THR HG2 . 17149 1 75 . 1 1 8 8 THR HG23 H 1 1.15 0.01 . 1 . . . . 2 THR HG2 . 17149 1 76 . 1 1 8 8 THR C C 13 173.77 0.10 . 1 . . . . 2 THR C . 17149 1 77 . 1 1 8 8 THR CA C 13 62.23 0.10 . 1 . . . . 2 THR CA . 17149 1 78 . 1 1 8 8 THR CB C 13 70.02 0.10 . 1 . . . . 2 THR CB . 17149 1 79 . 1 1 8 8 THR CG2 C 13 21.87 0.10 . 1 . . . . 2 THR CG2 . 17149 1 80 . 1 1 8 8 THR N N 15 117.13 0.10 . 1 . . . . 2 THR N . 17149 1 81 . 1 1 9 9 LEU H H 1 8.42 0.01 . 1 . . . . 3 LEU H . 17149 1 82 . 1 1 9 9 LEU HA H 1 5.07 0.01 . 1 . . . . 3 LEU HA . 17149 1 83 . 1 1 9 9 LEU HB2 H 1 1.67 0.01 . 1 . . . . 3 LEU HB2 . 17149 1 84 . 1 1 9 9 LEU HB3 H 1 1.67 0.01 . 1 . . . . 3 LEU HB3 . 17149 1 85 . 1 1 9 9 LEU HD11 H 1 0.86 0.01 . 1 . . . . 3 LEU HD1 . 17149 1 86 . 1 1 9 9 LEU HD12 H 1 0.86 0.01 . 1 . . . . 3 LEU HD1 . 17149 1 87 . 1 1 9 9 LEU HD13 H 1 0.86 0.01 . 1 . . . . 3 LEU HD1 . 17149 1 88 . 1 1 9 9 LEU HD21 H 1 0.87 0.01 . 1 . . . . 3 LEU HD2 . 17149 1 89 . 1 1 9 9 LEU HD22 H 1 0.87 0.01 . 1 . . . . 3 LEU HD2 . 17149 1 90 . 1 1 9 9 LEU HD23 H 1 0.87 0.01 . 1 . . . . 3 LEU HD2 . 17149 1 91 . 1 1 9 9 LEU HG H 1 1.39 0.01 . 1 . . . . 3 LEU HG . 17149 1 92 . 1 1 9 9 LEU C C 13 176.44 0.10 . 1 . . . . 3 LEU C . 17149 1 93 . 1 1 9 9 LEU CA C 13 54.50 0.10 . 1 . . . . 3 LEU CA . 17149 1 94 . 1 1 9 9 LEU CD1 C 13 25.50 0.10 . 1 . . . . 3 LEU CD1 . 17149 1 95 . 1 1 9 9 LEU CD2 C 13 23.80 0.10 . 1 . . . . 3 LEU CD2 . 17149 1 96 . 1 1 9 9 LEU N N 15 124.72 0.10 . 1 . . . . 3 LEU N . 17149 1 97 . 1 1 10 10 PHE H H 1 8.79 0.01 . 1 . . . . 4 PHE H . 17149 1 98 . 1 1 10 10 PHE HA H 1 5.21 0.01 . 1 . . . . 4 PHE HA . 17149 1 99 . 1 1 10 10 PHE HB2 H 1 2.84 0.01 . 1 . . . . 4 PHE HB2 . 17149 1 100 . 1 1 10 10 PHE HB3 H 1 2.84 0.01 . 1 . . . . 4 PHE HB3 . 17149 1 101 . 1 1 10 10 PHE HD1 H 1 7.01 0.01 . 1 . . . . 4 PHE HD1 . 17149 1 102 . 1 1 10 10 PHE HD2 H 1 7.01 0.01 . 1 . . . . 4 PHE HD2 . 17149 1 103 . 1 1 10 10 PHE C C 13 174.06 0.10 . 1 . . . . 4 PHE C . 17149 1 104 . 1 1 10 10 PHE CA C 13 56.40 0.10 . 1 . . . . 4 PHE CA . 17149 1 105 . 1 1 10 10 PHE N N 15 121.22 0.10 . 1 . . . . 4 PHE N . 17149 1 106 . 1 1 11 11 GLU H H 1 9.81 0.01 . 1 . . . . 5 GLU H . 17149 1 107 . 1 1 11 11 GLU HA H 1 5.72 0.01 . 1 . . . . 5 GLU HA . 17149 1 108 . 1 1 11 11 GLU HB2 H 1 2.07 0.01 . 2 . . . . 5 GLU HB2 . 17149 1 109 . 1 1 11 11 GLU HB3 H 1 1.79 0.01 . 2 . . . . 5 GLU HB3 . 17149 1 110 . 1 1 11 11 GLU HG2 H 1 1.91 0.01 . 1 . . . . 5 GLU HG2 . 17149 1 111 . 1 1 11 11 GLU HG3 H 1 1.91 0.01 . 1 . . . . 5 GLU HG3 . 17149 1 112 . 1 1 11 11 GLU C C 13 175.47 0.10 . 1 . . . . 5 GLU C . 17149 1 113 . 1 1 11 11 GLU CA C 13 52.92 0.10 . 1 . . . . 5 GLU CA . 17149 1 114 . 1 1 11 11 GLU N N 15 118.86 0.10 . 1 . . . . 5 GLU N . 17149 1 115 . 1 1 12 12 ALA H H 1 9.00 0.01 . 1 . . . . 6 ALA H . 17149 1 116 . 1 1 12 12 ALA HA H 1 4.88 0.01 . 1 . . . . 6 ALA HA . 17149 1 117 . 1 1 12 12 ALA HB1 H 1 1.86 0.01 . 1 . . . . 6 ALA HB . 17149 1 118 . 1 1 12 12 ALA HB2 H 1 1.86 0.01 . 1 . . . . 6 ALA HB . 17149 1 119 . 1 1 12 12 ALA HB3 H 1 1.86 0.01 . 1 . . . . 6 ALA HB . 17149 1 120 . 1 1 12 12 ALA C C 13 180.16 0.10 . 1 . . . . 6 ALA C . 17149 1 121 . 1 1 12 12 ALA CA C 13 51.70 0.10 . 1 . . . . 6 ALA CA . 17149 1 122 . 1 1 12 12 ALA CB C 13 21.14 0.10 . 1 . . . . 6 ALA CB . 17149 1 123 . 1 1 12 12 ALA N N 15 123.72 0.10 . 1 . . . . 6 ALA N . 17149 1 124 . 1 1 13 13 LEU H H 1 9.56 0.01 . 1 . . . . 7 LEU H . 17149 1 125 . 1 1 13 13 LEU HA H 1 3.99 0.01 . 1 . . . . 7 LEU HA . 17149 1 126 . 1 1 13 13 LEU HB2 H 1 1.39 0.01 . 2 . . . . 7 LEU HB2 . 17149 1 127 . 1 1 13 13 LEU HB3 H 1 1.11 0.01 . 2 . . . . 7 LEU HB3 . 17149 1 128 . 1 1 13 13 LEU HD11 H 1 0.73 0.01 . 1 . . . . 7 LEU HD1 . 17149 1 129 . 1 1 13 13 LEU HD12 H 1 0.73 0.01 . 1 . . . . 7 LEU HD1 . 17149 1 130 . 1 1 13 13 LEU HD13 H 1 0.73 0.01 . 1 . . . . 7 LEU HD1 . 17149 1 131 . 1 1 13 13 LEU HD21 H 1 0.67 0.01 . 1 . . . . 7 LEU HD2 . 17149 1 132 . 1 1 13 13 LEU HD22 H 1 0.67 0.01 . 1 . . . . 7 LEU HD2 . 17149 1 133 . 1 1 13 13 LEU HD23 H 1 0.67 0.01 . 1 . . . . 7 LEU HD2 . 17149 1 134 . 1 1 13 13 LEU HG H 1 1.39 0.01 . 1 . . . . 7 LEU HG . 17149 1 135 . 1 1 13 13 LEU C C 13 175.20 0.10 . 1 . . . . 7 LEU C . 17149 1 136 . 1 1 13 13 LEU CA C 13 55.68 0.10 . 1 . . . . 7 LEU CA . 17149 1 137 . 1 1 13 13 LEU CD1 C 13 25.35 0.10 . 1 . . . . 7 LEU CD1 . 17149 1 138 . 1 1 13 13 LEU CD2 C 13 22.03 0.10 . 1 . . . . 7 LEU CD2 . 17149 1 139 . 1 1 13 13 LEU N N 15 125.75 0.10 . 1 . . . . 7 LEU N . 17149 1 140 . 1 1 14 14 TYR H H 1 7.15 0.01 . 1 . . . . 8 TYR H . 17149 1 141 . 1 1 14 14 TYR HA H 1 4.91 0.01 . 1 . . . . 8 TYR HA . 17149 1 142 . 1 1 14 14 TYR HB2 H 1 3.43 0.01 . 2 . . . . 8 TYR HB2 . 17149 1 143 . 1 1 14 14 TYR HB3 H 1 2.56 0.01 . 2 . . . . 8 TYR HB3 . 17149 1 144 . 1 1 14 14 TYR HD1 H 1 6.79 0.01 . 1 . . . . 8 TYR HD1 . 17149 1 145 . 1 1 14 14 TYR HD2 H 1 6.79 0.01 . 1 . . . . 8 TYR HD2 . 17149 1 146 . 1 1 14 14 TYR C C 13 173.61 0.10 . 1 . . . . 8 TYR C . 17149 1 147 . 1 1 14 14 TYR CA C 13 54.21 0.10 . 1 . . . . 8 TYR CA . 17149 1 148 . 1 1 14 14 TYR N N 15 111.82 0.10 . 1 . . . . 8 TYR N . 17149 1 149 . 1 1 15 15 ASP H H 1 8.32 0.01 . 1 . . . . 9 ASP H . 17149 1 150 . 1 1 15 15 ASP HA H 1 4.77 0.01 . 1 . . . . 9 ASP HA . 17149 1 151 . 1 1 15 15 ASP HB2 H 1 2.78 0.01 . 2 . . . . 9 ASP HB2 . 17149 1 152 . 1 1 15 15 ASP HB3 H 1 2.59 0.01 . 2 . . . . 9 ASP HB3 . 17149 1 153 . 1 1 15 15 ASP C C 13 175.55 0.10 . 1 . . . . 9 ASP C . 17149 1 154 . 1 1 15 15 ASP CA C 13 54.35 0.10 . 1 . . . . 9 ASP CA . 17149 1 155 . 1 1 15 15 ASP N N 15 117.31 0.10 . 1 . . . . 9 ASP N . 17149 1 156 . 1 1 16 16 TYR H H 1 8.23 0.01 . 1 . . . . 10 TYR H . 17149 1 157 . 1 1 16 16 TYR HA H 1 4.32 0.01 . 1 . . . . 10 TYR HA . 17149 1 158 . 1 1 16 16 TYR HB2 H 1 2.05 0.01 . 2 . . . . 10 TYR HB2 . 17149 1 159 . 1 1 16 16 TYR HB3 H 1 0.56 0.01 . 2 . . . . 10 TYR HB3 . 17149 1 160 . 1 1 16 16 TYR HD1 H 1 6.80 0.01 . 1 . . . . 10 TYR HD1 . 17149 1 161 . 1 1 16 16 TYR HD2 H 1 6.80 0.01 . 1 . . . . 10 TYR HD2 . 17149 1 162 . 1 1 16 16 TYR C C 13 173.29 0.10 . 1 . . . . 10 TYR C . 17149 1 163 . 1 1 16 16 TYR CA C 13 58.07 0.10 . 1 . . . . 10 TYR CA . 17149 1 164 . 1 1 16 16 TYR N N 15 121.11 0.10 . 1 . . . . 10 TYR N . 17149 1 165 . 1 1 17 17 GLU H H 1 7.36 0.01 . 1 . . . . 11 GLU H . 17149 1 166 . 1 1 17 17 GLU HA H 1 4.23 0.01 . 1 . . . . 11 GLU HA . 17149 1 167 . 1 1 17 17 GLU HB2 H 1 1.67 0.01 . 2 . . . . 11 GLU HB2 . 17149 1 168 . 1 1 17 17 GLU HB3 H 1 1.59 0.01 . 2 . . . . 11 GLU HB3 . 17149 1 169 . 1 1 17 17 GLU HG2 H 1 2.07 0.01 . 1 . . . . 11 GLU HG2 . 17149 1 170 . 1 1 17 17 GLU HG3 H 1 2.07 0.01 . 1 . . . . 11 GLU HG3 . 17149 1 171 . 1 1 17 17 GLU C C 13 173.61 0.10 . 1 . . . . 11 GLU C . 17149 1 172 . 1 1 17 17 GLU CA C 13 53.66 0.10 . 1 . . . . 11 GLU CA . 17149 1 173 . 1 1 17 17 GLU N N 15 128.21 0.10 . 1 . . . . 11 GLU N . 17149 1 174 . 1 1 18 18 ALA H H 1 8.26 0.01 . 1 . . . . 12 ALA H . 17149 1 175 . 1 1 18 18 ALA HA H 1 3.90 0.01 . 1 . . . . 12 ALA HA . 17149 1 176 . 1 1 18 18 ALA HB1 H 1 1.30 0.01 . 1 . . . . 12 ALA HB . 17149 1 177 . 1 1 18 18 ALA HB2 H 1 1.30 0.01 . 1 . . . . 12 ALA HB . 17149 1 178 . 1 1 18 18 ALA HB3 H 1 1.30 0.01 . 1 . . . . 12 ALA HB . 17149 1 179 . 1 1 18 18 ALA C C 13 178.50 0.10 . 1 . . . . 12 ALA C . 17149 1 180 . 1 1 18 18 ALA CA C 13 52.75 0.10 . 1 . . . . 12 ALA CA . 17149 1 181 . 1 1 18 18 ALA CB C 13 19.69 0.10 . 1 . . . . 12 ALA CB . 17149 1 182 . 1 1 18 18 ALA N N 15 126.59 0.10 . 1 . . . . 12 ALA N . 17149 1 183 . 1 1 19 19 ARG H H 1 9.93 0.01 . 1 . . . . 13 ARG H . 17149 1 184 . 1 1 19 19 ARG HA H 1 4.38 0.01 . 1 . . . . 13 ARG HA . 17149 1 185 . 1 1 19 19 ARG HB2 H 1 1.87 0.01 . 1 . . . . 13 ARG HB2 . 17149 1 186 . 1 1 19 19 ARG HB3 H 1 1.87 0.01 . 1 . . . . 13 ARG HB3 . 17149 1 187 . 1 1 19 19 ARG HD2 H 1 3.23 0.01 . 1 . . . . 13 ARG HD2 . 17149 1 188 . 1 1 19 19 ARG HD3 H 1 3.23 0.01 . 1 . . . . 13 ARG HD3 . 17149 1 189 . 1 1 19 19 ARG HE H 1 7.09 0.01 . 1 . . . . 13 ARG HE . 17149 1 190 . 1 1 19 19 ARG HG2 H 1 1.74 0.01 . 1 . . . . 13 ARG HG2 . 17149 1 191 . 1 1 19 19 ARG HG3 H 1 1.74 0.01 . 1 . . . . 13 ARG HG3 . 17149 1 192 . 1 1 19 19 ARG C C 13 176.77 0.10 . 1 . . . . 13 ARG C . 17149 1 193 . 1 1 19 19 ARG CA C 13 56.28 0.10 . 1 . . . . 13 ARG CA . 17149 1 194 . 1 1 19 19 ARG CD C 13 43.14 0.10 . 1 . . . . 13 ARG CD . 17149 1 195 . 1 1 19 19 ARG CZ C 13 159.53 0.10 . 1 . . . . 13 ARG CZ . 17149 1 196 . 1 1 19 19 ARG N N 15 121.77 0.10 . 1 . . . . 13 ARG N . 17149 1 197 . 1 1 19 19 ARG NE N 15 84.68 0.10 . 1 . . . . 13 ARG NE . 17149 1 198 . 1 1 20 20 THR H H 1 8.85 0.01 . 1 . . . . 14 THR H . 17149 1 199 . 1 1 20 20 THR HA H 1 4.80 0.01 . 1 . . . . 14 THR HA . 17149 1 200 . 1 1 20 20 THR HB H 1 4.43 0.01 . 1 . . . . 14 THR HB . 17149 1 201 . 1 1 20 20 THR HG21 H 1 1.12 0.01 . 1 . . . . 14 THR HG2 . 17149 1 202 . 1 1 20 20 THR HG22 H 1 1.12 0.01 . 1 . . . . 14 THR HG2 . 17149 1 203 . 1 1 20 20 THR HG23 H 1 1.12 0.01 . 1 . . . . 14 THR HG2 . 17149 1 204 . 1 1 20 20 THR C C 13 174.94 0.10 . 1 . . . . 14 THR C . 17149 1 205 . 1 1 20 20 THR CA C 13 59.58 0.10 . 1 . . . . 14 THR CA . 17149 1 206 . 1 1 20 20 THR CB C 13 71.19 0.10 . 1 . . . . 14 THR CB . 17149 1 207 . 1 1 20 20 THR CG2 C 13 21.22 0.10 . 1 . . . . 14 THR CG2 . 17149 1 208 . 1 1 20 20 THR N N 15 113.98 0.10 . 1 . . . . 14 THR N . 17149 1 209 . 1 1 21 21 GLU H H 1 8.73 0.01 . 1 . . . . 15 GLU H . 17149 1 210 . 1 1 21 21 GLU HA H 1 4.30 0.01 . 1 . . . . 15 GLU HA . 17149 1 211 . 1 1 21 21 GLU HB2 H 1 2.16 0.01 . 2 . . . . 15 GLU HB2 . 17149 1 212 . 1 1 21 21 GLU HB3 H 1 1.97 0.01 . 2 . . . . 15 GLU HB3 . 17149 1 213 . 1 1 21 21 GLU HG2 H 1 2.30 0.01 . 1 . . . . 15 GLU HG2 . 17149 1 214 . 1 1 21 21 GLU HG3 H 1 2.30 0.01 . 1 . . . . 15 GLU HG3 . 17149 1 215 . 1 1 21 21 GLU C C 13 176.88 0.10 . 1 . . . . 15 GLU C . 17149 1 216 . 1 1 21 21 GLU CA C 13 57.90 0.10 . 1 . . . . 15 GLU CA . 17149 1 217 . 1 1 21 21 GLU N N 15 118.52 0.10 . 1 . . . . 15 GLU N . 17149 1 218 . 1 1 22 22 ASP H H 1 8.11 0.01 . 1 . . . . 16 ASP H . 17149 1 219 . 1 1 22 22 ASP HA H 1 4.84 0.01 . 1 . . . . 16 ASP HA . 17149 1 220 . 1 1 22 22 ASP HB2 H 1 2.75 0.01 . 2 . . . . 16 ASP HB2 . 17149 1 221 . 1 1 22 22 ASP HB3 H 1 2.61 0.01 . 2 . . . . 16 ASP HB3 . 17149 1 222 . 1 1 22 22 ASP C C 13 175.76 0.10 . 1 . . . . 16 ASP C . 17149 1 223 . 1 1 22 22 ASP CA C 13 54.31 0.10 . 1 . . . . 16 ASP CA . 17149 1 224 . 1 1 22 22 ASP N N 15 116.55 0.10 . 1 . . . . 16 ASP N . 17149 1 225 . 1 1 23 23 ASP H H 1 8.06 0.01 . 1 . . . . 17 ASP H . 17149 1 226 . 1 1 23 23 ASP HA H 1 5.47 0.01 . 1 . . . . 17 ASP HA . 17149 1 227 . 1 1 23 23 ASP HB2 H 1 3.04 0.01 . 1 . . . . 17 ASP HB2 . 17149 1 228 . 1 1 23 23 ASP HB3 H 1 3.04 0.01 . 1 . . . . 17 ASP HB3 . 17149 1 229 . 1 1 23 23 ASP C C 13 175.38 0.10 . 1 . . . . 17 ASP C . 17149 1 230 . 1 1 23 23 ASP CA C 13 52.76 0.10 . 1 . . . . 17 ASP CA . 17149 1 231 . 1 1 23 23 ASP N N 15 119.84 0.10 . 1 . . . . 17 ASP N . 17149 1 232 . 1 1 24 24 LEU H H 1 7.86 0.01 . 1 . . . . 18 LEU H . 17149 1 233 . 1 1 24 24 LEU HA H 1 4.71 0.01 . 1 . . . . 18 LEU HA . 17149 1 234 . 1 1 24 24 LEU HB2 H 1 1.74 0.01 . 2 . . . . 18 LEU HB2 . 17149 1 235 . 1 1 24 24 LEU HB3 H 1 1.56 0.01 . 2 . . . . 18 LEU HB3 . 17149 1 236 . 1 1 24 24 LEU HD11 H 1 0.81 0.01 . 1 . . . . 18 LEU HD1 . 17149 1 237 . 1 1 24 24 LEU HD12 H 1 0.81 0.01 . 1 . . . . 18 LEU HD1 . 17149 1 238 . 1 1 24 24 LEU HD13 H 1 0.81 0.01 . 1 . . . . 18 LEU HD1 . 17149 1 239 . 1 1 24 24 LEU HD21 H 1 0.76 0.01 . 1 . . . . 18 LEU HD2 . 17149 1 240 . 1 1 24 24 LEU HD22 H 1 0.76 0.01 . 1 . . . . 18 LEU HD2 . 17149 1 241 . 1 1 24 24 LEU HD23 H 1 0.76 0.01 . 1 . . . . 18 LEU HD2 . 17149 1 242 . 1 1 24 24 LEU C C 13 176.42 0.10 . 1 . . . . 18 LEU C . 17149 1 243 . 1 1 24 24 LEU CA C 13 54.32 0.10 . 1 . . . . 18 LEU CA . 17149 1 244 . 1 1 24 24 LEU CD1 C 13 25.43 0.10 . 1 . . . . 18 LEU CD1 . 17149 1 245 . 1 1 24 24 LEU CD2 C 13 24.38 0.10 . 1 . . . . 18 LEU CD2 . 17149 1 246 . 1 1 24 24 LEU N N 15 119.94 0.10 . 1 . . . . 18 LEU N . 17149 1 247 . 1 1 25 25 SER H H 1 8.21 0.01 . 1 . . . . 19 SER H . 17149 1 248 . 1 1 25 25 SER HA H 1 4.84 0.01 . 1 . . . . 19 SER HA . 17149 1 249 . 1 1 25 25 SER HB2 H 1 4.02 0.01 . 2 . . . . 19 SER HB2 . 17149 1 250 . 1 1 25 25 SER HB3 H 1 3.86 0.01 . 2 . . . . 19 SER HB3 . 17149 1 251 . 1 1 25 25 SER C C 13 173.78 0.10 . 1 . . . . 19 SER C . 17149 1 252 . 1 1 25 25 SER CA C 13 58.14 0.10 . 1 . . . . 19 SER CA . 17149 1 253 . 1 1 25 25 SER N N 15 116.06 0.10 . 1 . . . . 19 SER N . 17149 1 254 . 1 1 26 26 PHE H H 1 8.67 0.01 . 1 . . . . 20 PHE H . 17149 1 255 . 1 1 26 26 PHE HA H 1 5.16 0.01 . 1 . . . . 20 PHE HA . 17149 1 256 . 1 1 26 26 PHE HB2 H 1 3.47 0.01 . 2 . . . . 20 PHE HB2 . 17149 1 257 . 1 1 26 26 PHE HB3 H 1 3.28 0.01 . 2 . . . . 20 PHE HB3 . 17149 1 258 . 1 1 26 26 PHE HD1 H 1 6.95 0.01 . 1 . . . . 20 PHE HD1 . 17149 1 259 . 1 1 26 26 PHE HD2 H 1 6.95 0.01 . 1 . . . . 20 PHE HD2 . 17149 1 260 . 1 1 26 26 PHE C C 13 173.94 0.10 . 1 . . . . 20 PHE C . 17149 1 261 . 1 1 26 26 PHE CA C 13 56.37 0.10 . 1 . . . . 20 PHE CA . 17149 1 262 . 1 1 26 26 PHE N N 15 116.19 0.10 . 1 . . . . 20 PHE N . 17149 1 263 . 1 1 27 27 HIS H H 1 8.76 0.01 . 1 . . . . 21 HIS H . 17149 1 264 . 1 1 27 27 HIS HA H 1 5.50 0.01 . 1 . . . . 21 HIS HA . 17149 1 265 . 1 1 27 27 HIS HB2 H 1 3.39 0.01 . 2 . . . . 21 HIS HB2 . 17149 1 266 . 1 1 27 27 HIS HB3 H 1 3.08 0.01 . 2 . . . . 21 HIS HB3 . 17149 1 267 . 1 1 27 27 HIS HD2 H 1 6.79 0.01 . 1 . . . . 21 HIS HD2 . 17149 1 268 . 1 1 27 27 HIS C C 13 174.15 0.10 . 1 . . . . 21 HIS C . 17149 1 269 . 1 1 27 27 HIS CA C 13 53.73 0.10 . 1 . . . . 21 HIS CA . 17149 1 270 . 1 1 27 27 HIS N N 15 116.84 0.10 . 1 . . . . 21 HIS N . 17149 1 271 . 1 1 28 28 LYS H H 1 9.18 0.01 . 1 . . . . 22 LYS H . 17149 1 272 . 1 1 28 28 LYS HA H 1 3.56 0.01 . 1 . . . . 22 LYS HA . 17149 1 273 . 1 1 28 28 LYS HB2 H 1 1.71 0.01 . 1 . . . . 22 LYS HB2 . 17149 1 274 . 1 1 28 28 LYS HB3 H 1 1.71 0.01 . 1 . . . . 22 LYS HB3 . 17149 1 275 . 1 1 28 28 LYS HD2 H 1 1.53 0.01 . 1 . . . . 22 LYS HD2 . 17149 1 276 . 1 1 28 28 LYS HD3 H 1 1.53 0.01 . 1 . . . . 22 LYS HD3 . 17149 1 277 . 1 1 28 28 LYS HG2 H 1 1.21 0.01 . 1 . . . . 22 LYS HG2 . 17149 1 278 . 1 1 28 28 LYS HG3 H 1 1.21 0.01 . 1 . . . . 22 LYS HG3 . 17149 1 279 . 1 1 28 28 LYS C C 13 177.45 0.10 . 1 . . . . 22 LYS C . 17149 1 280 . 1 1 28 28 LYS CA C 13 58.48 0.10 . 1 . . . . 22 LYS CA . 17149 1 281 . 1 1 28 28 LYS N N 15 121.89 0.10 . 1 . . . . 22 LYS N . 17149 1 282 . 1 1 29 29 GLY H H 1 9.21 0.01 . 1 . . . . 23 GLY H . 17149 1 283 . 1 1 29 29 GLY HA2 H 1 4.47 0.01 . 2 . . . . 23 GLY HA2 . 17149 1 284 . 1 1 29 29 GLY HA3 H 1 3.76 0.01 . 2 . . . . 23 GLY HA3 . 17149 1 285 . 1 1 29 29 GLY C C 13 174.31 0.10 . 1 . . . . 23 GLY C . 17149 1 286 . 1 1 29 29 GLY CA C 13 44.78 0.10 . 1 . . . . 23 GLY CA . 17149 1 287 . 1 1 29 29 GLY N N 15 115.60 0.10 . 1 . . . . 23 GLY N . 17149 1 288 . 1 1 30 30 GLU H H 1 8.24 0.01 . 1 . . . . 24 GLU H . 17149 1 289 . 1 1 30 30 GLU HA H 1 3.97 0.01 . 1 . . . . 24 GLU HA . 17149 1 290 . 1 1 30 30 GLU HB2 H 1 2.29 0.01 . 2 . . . . 24 GLU HB2 . 17149 1 291 . 1 1 30 30 GLU HB3 H 1 2.01 0.01 . 2 . . . . 24 GLU HB3 . 17149 1 292 . 1 1 30 30 GLU HG2 H 1 2.29 0.01 . 1 . . . . 24 GLU HG2 . 17149 1 293 . 1 1 30 30 GLU HG3 H 1 2.29 0.01 . 1 . . . . 24 GLU HG3 . 17149 1 294 . 1 1 30 30 GLU C C 13 174.56 0.10 . 1 . . . . 24 GLU C . 17149 1 295 . 1 1 30 30 GLU CA C 13 58.40 0.10 . 1 . . . . 24 GLU CA . 17149 1 296 . 1 1 30 30 GLU N N 15 124.38 0.10 . 1 . . . . 24 GLU N . 17149 1 297 . 1 1 31 31 LYS H H 1 8.13 0.01 . 1 . . . . 25 LYS H . 17149 1 298 . 1 1 31 31 LYS HA H 1 5.37 0.01 . 1 . . . . 25 LYS HA . 17149 1 299 . 1 1 31 31 LYS HB2 H 1 1.79 0.01 . 2 . . . . 25 LYS HB2 . 17149 1 300 . 1 1 31 31 LYS HB3 H 1 1.62 0.01 . 2 . . . . 25 LYS HB3 . 17149 1 301 . 1 1 31 31 LYS HD2 H 1 1.56 0.01 . 2 . . . . 25 LYS HD2 . 17149 1 302 . 1 1 31 31 LYS HD3 H 1 1.56 0.01 . 2 . . . . 25 LYS HD3 . 17149 1 303 . 1 1 31 31 LYS HE2 H 1 2.92 0.01 . 1 . . . . 25 LYS HE2 . 17149 1 304 . 1 1 31 31 LYS HE3 H 1 2.92 0.01 . 1 . . . . 25 LYS HE3 . 17149 1 305 . 1 1 31 31 LYS HG2 H 1 1.34 0.01 . 1 . . . . 25 LYS HG2 . 17149 1 306 . 1 1 31 31 LYS HG3 H 1 1.34 0.01 . 1 . . . . 25 LYS HG3 . 17149 1 307 . 1 1 31 31 LYS C C 13 175.78 0.10 . 1 . . . . 25 LYS C . 17149 1 308 . 1 1 31 31 LYS CA C 13 54.73 0.10 . 1 . . . . 25 LYS CA . 17149 1 309 . 1 1 31 31 LYS N N 15 120.80 0.10 . 1 . . . . 25 LYS N . 17149 1 310 . 1 1 32 32 PHE H H 1 9.21 0.01 . 1 . . . . 26 PHE H . 17149 1 311 . 1 1 32 32 PHE HA H 1 5.26 0.01 . 1 . . . . 26 PHE HA . 17149 1 312 . 1 1 32 32 PHE HB2 H 1 2.82 0.01 . 2 . . . . 26 PHE HB2 . 17149 1 313 . 1 1 32 32 PHE HB3 H 1 2.27 0.01 . 2 . . . . 26 PHE HB3 . 17149 1 314 . 1 1 32 32 PHE HD1 H 1 6.69 0.01 . 1 . . . . 26 PHE HD1 . 17149 1 315 . 1 1 32 32 PHE HD2 H 1 6.69 0.01 . 1 . . . . 26 PHE HD2 . 17149 1 316 . 1 1 32 32 PHE C C 13 174.91 0.10 . 1 . . . . 26 PHE C . 17149 1 317 . 1 1 32 32 PHE CA C 13 57.45 0.10 . 1 . . . . 26 PHE CA . 17149 1 318 . 1 1 32 32 PHE N N 15 116.41 0.10 . 1 . . . . 26 PHE N . 17149 1 319 . 1 1 33 33 GLN H H 1 8.68 0.01 . 1 . . . . 27 GLN H . 17149 1 320 . 1 1 33 33 GLN HA H 1 4.91 0.01 . 1 . . . . 27 GLN HA . 17149 1 321 . 1 1 33 33 GLN HB2 H 1 1.97 0.01 . 1 . . . . 27 GLN HB2 . 17149 1 322 . 1 1 33 33 GLN HB3 H 1 1.97 0.01 . 1 . . . . 27 GLN HB3 . 17149 1 323 . 1 1 33 33 GLN HE21 H 1 7.49 0.01 . 2 . . . . 27 GLN HE21 . 17149 1 324 . 1 1 33 33 GLN HE22 H 1 6.85 0.01 . 2 . . . . 27 GLN HE22 . 17149 1 325 . 1 1 33 33 GLN HG2 H 1 2.33 0.01 . 2 . . . . 27 GLN HG2 . 17149 1 326 . 1 1 33 33 GLN HG3 H 1 2.18 0.01 . 2 . . . . 27 GLN HG3 . 17149 1 327 . 1 1 33 33 GLN C C 13 175.74 0.10 . 1 . . . . 27 GLN C . 17149 1 328 . 1 1 33 33 GLN CA C 13 53.63 0.10 . 1 . . . . 27 GLN CA . 17149 1 329 . 1 1 33 33 GLN CD C 13 179.59 0.10 . 1 . . . . 27 GLN CD . 17149 1 330 . 1 1 33 33 GLN CG C 13 33.42 0.10 . 1 . . . . 27 GLN CG . 17149 1 331 . 1 1 33 33 GLN N N 15 119.50 0.10 . 1 . . . . 27 GLN N . 17149 1 332 . 1 1 33 33 GLN NE2 N 15 111.77 0.10 . 1 . . . . 27 GLN NE2 . 17149 1 333 . 1 1 34 34 ILE H H 1 9.35 0.01 . 1 . . . . 28 ILE H . 17149 1 334 . 1 1 34 34 ILE HA H 1 3.98 0.01 . 1 . . . . 28 ILE HA . 17149 1 335 . 1 1 34 34 ILE HB H 1 1.96 0.01 . 1 . . . . 28 ILE HB . 17149 1 336 . 1 1 34 34 ILE HD11 H 1 0.24 0.01 . 1 . . . . 28 ILE HD1 . 17149 1 337 . 1 1 34 34 ILE HD12 H 1 0.24 0.01 . 1 . . . . 28 ILE HD1 . 17149 1 338 . 1 1 34 34 ILE HD13 H 1 0.24 0.01 . 1 . . . . 28 ILE HD1 . 17149 1 339 . 1 1 34 34 ILE HG12 H 1 1.51 0.01 . 2 . . . . 28 ILE HG12 . 17149 1 340 . 1 1 34 34 ILE HG13 H 1 0.81 0.01 . 2 . . . . 28 ILE HG13 . 17149 1 341 . 1 1 34 34 ILE HG21 H 1 0.33 0.01 . 1 . . . . 28 ILE HG2 . 17149 1 342 . 1 1 34 34 ILE HG22 H 1 0.33 0.01 . 1 . . . . 28 ILE HG2 . 17149 1 343 . 1 1 34 34 ILE HG23 H 1 0.33 0.01 . 1 . . . . 28 ILE HG2 . 17149 1 344 . 1 1 34 34 ILE C C 13 175.75 0.10 . 1 . . . . 28 ILE C . 17149 1 345 . 1 1 34 34 ILE CA C 13 60.22 0.10 . 1 . . . . 28 ILE CA . 17149 1 346 . 1 1 34 34 ILE CD1 C 13 10.33 0.10 . 1 . . . . 28 ILE CD1 . 17149 1 347 . 1 1 34 34 ILE CG2 C 13 18.22 0.10 . 1 . . . . 28 ILE CG2 . 17149 1 348 . 1 1 34 34 ILE N N 15 125.17 0.10 . 1 . . . . 28 ILE N . 17149 1 349 . 1 1 35 35 LEU H H 1 9.00 0.01 . 1 . . . . 29 LEU H . 17149 1 350 . 1 1 35 35 LEU HA H 1 4.40 0.01 . 1 . . . . 29 LEU HA . 17149 1 351 . 1 1 35 35 LEU HB2 H 1 1.41 0.01 . 2 . . . . 29 LEU HB2 . 17149 1 352 . 1 1 35 35 LEU HB3 H 1 1.20 0.01 . 2 . . . . 29 LEU HB3 . 17149 1 353 . 1 1 35 35 LEU HD11 H 1 0.69 0.01 . 1 . . . . 29 LEU HD1 . 17149 1 354 . 1 1 35 35 LEU HD12 H 1 0.69 0.01 . 1 . . . . 29 LEU HD1 . 17149 1 355 . 1 1 35 35 LEU HD13 H 1 0.69 0.01 . 1 . . . . 29 LEU HD1 . 17149 1 356 . 1 1 35 35 LEU HD21 H 1 0.65 0.01 . 1 . . . . 29 LEU HD2 . 17149 1 357 . 1 1 35 35 LEU HD22 H 1 0.65 0.01 . 1 . . . . 29 LEU HD2 . 17149 1 358 . 1 1 35 35 LEU HD23 H 1 0.65 0.01 . 1 . . . . 29 LEU HD2 . 17149 1 359 . 1 1 35 35 LEU C C 13 177.50 0.10 . 1 . . . . 29 LEU C . 17149 1 360 . 1 1 35 35 LEU CA C 13 55.47 0.10 . 1 . . . . 29 LEU CA . 17149 1 361 . 1 1 35 35 LEU CD1 C 13 25.59 0.10 . 1 . . . . 29 LEU CD1 . 17149 1 362 . 1 1 35 35 LEU CD2 C 13 22.21 0.10 . 1 . . . . 29 LEU CD2 . 17149 1 363 . 1 1 35 35 LEU N N 15 128.24 0.10 . 1 . . . . 29 LEU N . 17149 1 364 . 1 1 36 36 ASN H H 1 7.89 0.01 . 1 . . . . 30 ASN H . 17149 1 365 . 1 1 36 36 ASN HA H 1 4.73 0.01 . 1 . . . . 30 ASN HA . 17149 1 366 . 1 1 36 36 ASN HB2 H 1 2.90 0.01 . 1 . . . . 30 ASN HB2 . 17149 1 367 . 1 1 36 36 ASN HB3 H 1 2.90 0.01 . 1 . . . . 30 ASN HB3 . 17149 1 368 . 1 1 36 36 ASN HD21 H 1 8.01 0.01 . 2 . . . . 30 ASN HD21 . 17149 1 369 . 1 1 36 36 ASN HD22 H 1 7.06 0.01 . 2 . . . . 30 ASN HD22 . 17149 1 370 . 1 1 36 36 ASN C C 13 174.41 0.10 . 1 . . . . 30 ASN C . 17149 1 371 . 1 1 36 36 ASN CA C 13 53.71 0.10 . 1 . . . . 30 ASN CA . 17149 1 372 . 1 1 36 36 ASN CB C 13 39.99 0.10 . 1 . . . . 30 ASN CB . 17149 1 373 . 1 1 36 36 ASN CG C 13 177.24 0.10 . 1 . . . . 30 ASN CG . 17149 1 374 . 1 1 36 36 ASN N N 15 115.25 0.10 . 1 . . . . 30 ASN N . 17149 1 375 . 1 1 36 36 ASN ND2 N 15 113.91 0.10 . 1 . . . . 30 ASN ND2 . 17149 1 376 . 1 1 37 37 SER H H 1 8.88 0.01 . 1 . . . . 31 SER H . 17149 1 377 . 1 1 37 37 SER HA H 1 4.22 0.01 . 1 . . . . 31 SER HA . 17149 1 378 . 1 1 37 37 SER HB2 H 1 2.95 0.01 . 2 . . . . 31 SER HB2 . 17149 1 379 . 1 1 37 37 SER HB3 H 1 2.19 0.01 . 2 . . . . 31 SER HB3 . 17149 1 380 . 1 1 37 37 SER C C 13 174.52 0.10 . 1 . . . . 31 SER C . 17149 1 381 . 1 1 37 37 SER CA C 13 57.11 0.10 . 1 . . . . 31 SER CA . 17149 1 382 . 1 1 37 37 SER N N 15 121.50 0.10 . 1 . . . . 31 SER N . 17149 1 383 . 1 1 38 38 SER H H 1 8.17 0.01 . 1 . . . . 32 SER H . 17149 1 384 . 1 1 38 38 SER HA H 1 4.28 0.01 . 1 . . . . 32 SER HA . 17149 1 385 . 1 1 38 38 SER HB2 H 1 3.92 0.01 . 1 . . . . 32 SER HB2 . 17149 1 386 . 1 1 38 38 SER HB3 H 1 3.92 0.01 . 1 . . . . 32 SER HB3 . 17149 1 387 . 1 1 38 38 SER C C 13 175.07 0.10 . 1 . . . . 32 SER C . 17149 1 388 . 1 1 38 38 SER CA C 13 60.32 0.10 . 1 . . . . 32 SER CA . 17149 1 389 . 1 1 38 38 SER N N 15 117.27 0.10 . 1 . . . . 32 SER N . 17149 1 390 . 1 1 39 39 GLU H H 1 8.79 0.01 . 1 . . . . 33 GLU H . 17149 1 391 . 1 1 39 39 GLU HA H 1 4.56 0.01 . 1 . . . . 33 GLU HA . 17149 1 392 . 1 1 39 39 GLU HB2 H 1 2.32 0.01 . 2 . . . . 33 GLU HB2 . 17149 1 393 . 1 1 39 39 GLU HB3 H 1 2.14 0.01 . 2 . . . . 33 GLU HB3 . 17149 1 394 . 1 1 39 39 GLU HG2 H 1 2.32 0.01 . 1 . . . . 33 GLU HG2 . 17149 1 395 . 1 1 39 39 GLU HG3 H 1 2.32 0.01 . 1 . . . . 33 GLU HG3 . 17149 1 396 . 1 1 39 39 GLU C C 13 176.79 0.10 . 1 . . . . 33 GLU C . 17149 1 397 . 1 1 39 39 GLU CA C 13 55.83 0.10 . 1 . . . . 33 GLU CA . 17149 1 398 . 1 1 39 39 GLU N N 15 122.31 0.10 . 1 . . . . 33 GLU N . 17149 1 399 . 1 1 40 40 GLY H H 1 8.27 0.01 . 1 . . . . 34 GLY H . 17149 1 400 . 1 1 40 40 GLY HA2 H 1 4.23 0.01 . 2 . . . . 34 GLY HA2 . 17149 1 401 . 1 1 40 40 GLY HA3 H 1 3.96 0.01 . 2 . . . . 34 GLY HA3 . 17149 1 402 . 1 1 40 40 GLY C C 13 174.54 0.10 . 1 . . . . 34 GLY C . 17149 1 403 . 1 1 40 40 GLY CA C 13 46.04 0.10 . 1 . . . . 34 GLY CA . 17149 1 404 . 1 1 40 40 GLY N N 15 108.58 0.10 . 1 . . . . 34 GLY N . 17149 1 405 . 1 1 41 41 ASP H H 1 8.57 0.01 . 1 . . . . 35 ASP H . 17149 1 406 . 1 1 41 41 ASP HA H 1 4.44 0.01 . 1 . . . . 35 ASP HA . 17149 1 407 . 1 1 41 41 ASP HB2 H 1 2.54 0.01 . 1 . . . . 35 ASP HB2 . 17149 1 408 . 1 1 41 41 ASP HB3 H 1 2.54 0.01 . 1 . . . . 35 ASP HB3 . 17149 1 409 . 1 1 41 41 ASP C C 13 176.19 0.10 . 1 . . . . 35 ASP C . 17149 1 410 . 1 1 41 41 ASP CA C 13 55.29 0.10 . 1 . . . . 35 ASP CA . 17149 1 411 . 1 1 41 41 ASP N N 15 119.33 0.10 . 1 . . . . 35 ASP N . 17149 1 412 . 1 1 42 42 TRP H H 1 7.90 0.01 . 1 . . . . 36 TRP H . 17149 1 413 . 1 1 42 42 TRP HA H 1 5.01 0.01 . 1 . . . . 36 TRP HA . 17149 1 414 . 1 1 42 42 TRP HB2 H 1 2.97 0.01 . 1 . . . . 36 TRP HB2 . 17149 1 415 . 1 1 42 42 TRP HB3 H 1 2.97 0.01 . 1 . . . . 36 TRP HB3 . 17149 1 416 . 1 1 42 42 TRP HD1 H 1 7.08 0.01 . 1 . . . . 36 TRP HD1 . 17149 1 417 . 1 1 42 42 TRP HE1 H 1 9.99 0.01 . 1 . . . . 36 TRP HE1 . 17149 1 418 . 1 1 42 42 TRP HE3 H 1 7.17 0.01 . 1 . . . . 36 TRP HE3 . 17149 1 419 . 1 1 42 42 TRP HZ2 H 1 7.40 0.01 . 1 . . . . 36 TRP HZ2 . 17149 1 420 . 1 1 42 42 TRP C C 13 175.09 0.10 . 1 . . . . 36 TRP C . 17149 1 421 . 1 1 42 42 TRP CA C 13 56.49 0.10 . 1 . . . . 36 TRP CA . 17149 1 422 . 1 1 42 42 TRP CD1 C 13 126.47 0.10 . 1 . . . . 36 TRP CD1 . 17149 1 423 . 1 1 42 42 TRP CE2 C 13 137.73 0.10 . 1 . . . . 36 TRP CE2 . 17149 1 424 . 1 1 42 42 TRP N N 15 121.80 0.10 . 1 . . . . 36 TRP N . 17149 1 425 . 1 1 42 42 TRP NE1 N 15 129.27 0.10 . 1 . . . . 36 TRP NE1 . 17149 1 426 . 1 1 43 43 TRP H H 1 8.82 0.01 . 1 . . . . 37 TRP H . 17149 1 427 . 1 1 43 43 TRP HA H 1 5.30 0.01 . 1 . . . . 37 TRP HA . 17149 1 428 . 1 1 43 43 TRP HB2 H 1 2.97 0.01 . 2 . . . . 37 TRP HB2 . 17149 1 429 . 1 1 43 43 TRP HB3 H 1 2.69 0.01 . 2 . . . . 37 TRP HB3 . 17149 1 430 . 1 1 43 43 TRP HD1 H 1 7.06 0.01 . 1 . . . . 37 TRP HD1 . 17149 1 431 . 1 1 43 43 TRP HE1 H 1 9.70 0.01 . 1 . . . . 37 TRP HE1 . 17149 1 432 . 1 1 43 43 TRP HZ2 H 1 7.41 0.01 . 1 . . . . 37 TRP HZ2 . 17149 1 433 . 1 1 43 43 TRP C C 13 174.63 0.10 . 1 . . . . 37 TRP C . 17149 1 434 . 1 1 43 43 TRP CA C 13 53.31 0.10 . 1 . . . . 37 TRP CA . 17149 1 435 . 1 1 43 43 TRP CD1 C 13 123.13 0.10 . 1 . . . . 37 TRP CD1 . 17149 1 436 . 1 1 43 43 TRP CE2 C 13 138.00 0.10 . 1 . . . . 37 TRP CE2 . 17149 1 437 . 1 1 43 43 TRP N N 15 124.40 0.10 . 1 . . . . 37 TRP N . 17149 1 438 . 1 1 43 43 TRP NE1 N 15 128.08 0.10 . 1 . . . . 37 TRP NE1 . 17149 1 439 . 1 1 44 44 GLU H H 1 8.70 0.01 . 1 . . . . 38 GLU H . 17149 1 440 . 1 1 44 44 GLU HA H 1 4.25 0.01 . 1 . . . . 38 GLU HA . 17149 1 441 . 1 1 44 44 GLU HB2 H 1 1.94 0.01 . 2 . . . . 38 GLU HB2 . 17149 1 442 . 1 1 44 44 GLU HB3 H 1 1.43 0.01 . 2 . . . . 38 GLU HB3 . 17149 1 443 . 1 1 44 44 GLU HG2 H 1 1.76 0.01 . 2 . . . . 38 GLU HG2 . 17149 1 444 . 1 1 44 44 GLU HG3 H 1 1.48 0.01 . 2 . . . . 38 GLU HG3 . 17149 1 445 . 1 1 44 44 GLU C C 13 176.41 0.10 . 1 . . . . 38 GLU C . 17149 1 446 . 1 1 44 44 GLU CA C 13 54.95 0.10 . 1 . . . . 38 GLU CA . 17149 1 447 . 1 1 44 44 GLU N N 15 124.31 0.10 . 1 . . . . 38 GLU N . 17149 1 448 . 1 1 45 45 VAL H H 1 9.18 0.01 . 1 . . . . 39 VAL H . 17149 1 449 . 1 1 45 45 VAL HA H 1 5.21 0.01 . 1 . . . . 39 VAL HA . 17149 1 450 . 1 1 45 45 VAL HB H 1 2.15 0.01 . 1 . . . . 39 VAL HB . 17149 1 451 . 1 1 45 45 VAL HG11 H 1 0.61 0.01 . 1 . . . . 39 VAL HG1 . 17149 1 452 . 1 1 45 45 VAL HG12 H 1 0.61 0.01 . 1 . . . . 39 VAL HG1 . 17149 1 453 . 1 1 45 45 VAL HG13 H 1 0.61 0.01 . 1 . . . . 39 VAL HG1 . 17149 1 454 . 1 1 45 45 VAL HG21 H 1 0.44 0.01 . 1 . . . . 39 VAL HG2 . 17149 1 455 . 1 1 45 45 VAL HG22 H 1 0.44 0.01 . 1 . . . . 39 VAL HG2 . 17149 1 456 . 1 1 45 45 VAL HG23 H 1 0.44 0.01 . 1 . . . . 39 VAL HG2 . 17149 1 457 . 1 1 45 45 VAL C C 13 172.98 0.10 . 1 . . . . 39 VAL C . 17149 1 458 . 1 1 45 45 VAL CA C 13 59.38 0.10 . 1 . . . . 39 VAL CA . 17149 1 459 . 1 1 45 45 VAL CB C 13 37.04 0.10 . 1 . . . . 39 VAL CB . 17149 1 460 . 1 1 45 45 VAL CG1 C 13 21.35 0.10 . 1 . . . . 39 VAL CG1 . 17149 1 461 . 1 1 45 45 VAL CG2 C 13 18.99 0.10 . 1 . . . . 39 VAL CG2 . 17149 1 462 . 1 1 45 45 VAL N N 15 121.20 0.10 . 1 . . . . 39 VAL N . 17149 1 463 . 1 1 46 46 ARG H H 1 8.85 0.01 . 1 . . . . 40 ARG H . 17149 1 464 . 1 1 46 46 ARG HA H 1 5.20 0.01 . 1 . . . . 40 ARG HA . 17149 1 465 . 1 1 46 46 ARG HB2 H 1 1.73 0.01 . 2 . . . . 40 ARG HB2 . 17149 1 466 . 1 1 46 46 ARG HB3 H 1 1.54 0.01 . 2 . . . . 40 ARG HB3 . 17149 1 467 . 1 1 46 46 ARG HD2 H 1 3.14 0.01 . 1 . . . . 40 ARG HD2 . 17149 1 468 . 1 1 46 46 ARG HD3 H 1 3.14 0.01 . 1 . . . . 40 ARG HD3 . 17149 1 469 . 1 1 46 46 ARG HE H 1 7.02 0.01 . 1 . . . . 40 ARG HE . 17149 1 470 . 1 1 46 46 ARG HG2 H 1 1.30 0.01 . 1 . . . . 40 ARG HG2 . 17149 1 471 . 1 1 46 46 ARG HG3 H 1 1.30 0.01 . 1 . . . . 40 ARG HG3 . 17149 1 472 . 1 1 46 46 ARG C C 13 176.68 0.10 . 1 . . . . 40 ARG C . 17149 1 473 . 1 1 46 46 ARG CA C 13 53.91 0.10 . 1 . . . . 40 ARG CA . 17149 1 474 . 1 1 46 46 ARG CD C 13 43.07 0.10 . 1 . . . . 40 ARG CD . 17149 1 475 . 1 1 46 46 ARG CZ C 13 159.50 0.10 . 1 . . . . 40 ARG CZ . 17149 1 476 . 1 1 46 46 ARG N N 15 118.50 0.10 . 1 . . . . 40 ARG N . 17149 1 477 . 1 1 46 46 ARG NE N 15 82.88 0.10 . 1 . . . . 40 ARG NE . 17149 1 478 . 1 1 47 47 SER H H 1 8.85 0.01 . 1 . . . . 41 SER H . 17149 1 479 . 1 1 47 47 SER HA H 1 4.36 0.01 . 1 . . . . 41 SER HA . 17149 1 480 . 1 1 47 47 SER HB2 H 1 4.07 0.01 . 1 . . . . 41 SER HB2 . 17149 1 481 . 1 1 47 47 SER HB3 H 1 4.07 0.01 . 1 . . . . 41 SER HB3 . 17149 1 482 . 1 1 47 47 SER C C 13 177.68 0.10 . 1 . . . . 41 SER C . 17149 1 483 . 1 1 47 47 SER CA C 13 57.52 0.10 . 1 . . . . 41 SER CA . 17149 1 484 . 1 1 47 47 SER N N 15 119.73 0.10 . 1 . . . . 41 SER N . 17149 1 485 . 1 1 48 48 LEU H H 1 8.86 0.01 . 1 . . . . 42 LEU H . 17149 1 486 . 1 1 48 48 LEU HA H 1 4.24 0.01 . 1 . . . . 42 LEU HA . 17149 1 487 . 1 1 48 48 LEU HB2 H 1 1.63 0.01 . 2 . . . . 42 LEU HB2 . 17149 1 488 . 1 1 48 48 LEU HB3 H 1 1.49 0.01 . 2 . . . . 42 LEU HB3 . 17149 1 489 . 1 1 48 48 LEU HD11 H 1 0.84 0.01 . 1 . . . . 42 LEU HD1 . 17149 1 490 . 1 1 48 48 LEU HD12 H 1 0.84 0.01 . 1 . . . . 42 LEU HD1 . 17149 1 491 . 1 1 48 48 LEU HD13 H 1 0.84 0.01 . 1 . . . . 42 LEU HD1 . 17149 1 492 . 1 1 48 48 LEU HD21 H 1 0.79 0.01 . 1 . . . . 42 LEU HD2 . 17149 1 493 . 1 1 48 48 LEU HD22 H 1 0.79 0.01 . 1 . . . . 42 LEU HD2 . 17149 1 494 . 1 1 48 48 LEU HD23 H 1 0.79 0.01 . 1 . . . . 42 LEU HD2 . 17149 1 495 . 1 1 48 48 LEU C C 13 178.46 0.10 . 1 . . . . 42 LEU C . 17149 1 496 . 1 1 48 48 LEU CA C 13 56.59 0.10 . 1 . . . . 42 LEU CA . 17149 1 497 . 1 1 48 48 LEU CD1 C 13 25.56 0.10 . 1 . . . . 42 LEU CD1 . 17149 1 498 . 1 1 48 48 LEU CD2 C 13 23.56 0.10 . 1 . . . . 42 LEU CD2 . 17149 1 499 . 1 1 48 48 LEU N N 15 131.13 0.10 . 1 . . . . 42 LEU N . 17149 1 500 . 1 1 49 49 THR H H 1 8.44 0.01 . 1 . . . . 43 THR H . 17149 1 501 . 1 1 49 49 THR HA H 1 4.17 0.01 . 1 . . . . 43 THR HA . 17149 1 502 . 1 1 49 49 THR HB H 1 3.99 0.01 . 1 . . . . 43 THR HB . 17149 1 503 . 1 1 49 49 THR HG21 H 1 1.25 0.01 . 1 . . . . 43 THR HG2 . 17149 1 504 . 1 1 49 49 THR HG22 H 1 1.25 0.01 . 1 . . . . 43 THR HG2 . 17149 1 505 . 1 1 49 49 THR HG23 H 1 1.25 0.01 . 1 . . . . 43 THR HG2 . 17149 1 506 . 1 1 49 49 THR C C 13 176.05 0.10 . 1 . . . . 43 THR C . 17149 1 507 . 1 1 49 49 THR CA C 13 65.71 0.10 . 1 . . . . 43 THR CA . 17149 1 508 . 1 1 49 49 THR CB C 13 69.15 0.10 . 1 . . . . 43 THR CB . 17149 1 509 . 1 1 49 49 THR CG2 C 13 22.22 0.10 . 1 . . . . 43 THR CG2 . 17149 1 510 . 1 1 49 49 THR N N 15 116.24 0.10 . 1 . . . . 43 THR N . 17149 1 511 . 1 1 50 50 THR H H 1 8.09 0.01 . 1 . . . . 44 THR H . 17149 1 512 . 1 1 50 50 THR HA H 1 4.48 0.01 . 1 . . . . 44 THR HA . 17149 1 513 . 1 1 50 50 THR HB H 1 4.47 0.01 . 1 . . . . 44 THR HB . 17149 1 514 . 1 1 50 50 THR HG21 H 1 1.27 0.01 . 1 . . . . 44 THR HG2 . 17149 1 515 . 1 1 50 50 THR HG22 H 1 1.27 0.01 . 1 . . . . 44 THR HG2 . 17149 1 516 . 1 1 50 50 THR HG23 H 1 1.27 0.01 . 1 . . . . 44 THR HG2 . 17149 1 517 . 1 1 50 50 THR C C 13 176.70 0.10 . 1 . . . . 44 THR C . 17149 1 518 . 1 1 50 50 THR CA C 13 61.67 0.10 . 1 . . . . 44 THR CA . 17149 1 519 . 1 1 50 50 THR CB C 13 71.00 0.10 . 1 . . . . 44 THR CB . 17149 1 520 . 1 1 50 50 THR CG2 C 13 21.63 0.10 . 1 . . . . 44 THR CG2 . 17149 1 521 . 1 1 50 50 THR N N 15 108.35 0.10 . 1 . . . . 44 THR N . 17149 1 522 . 1 1 51 51 GLY H H 1 7.92 0.01 . 1 . . . . 45 GLY H . 17149 1 523 . 1 1 51 51 GLY HA2 H 1 4.25 0.01 . 2 . . . . 45 GLY HA2 . 17149 1 524 . 1 1 51 51 GLY HA3 H 1 3.81 0.01 . 2 . . . . 45 GLY HA3 . 17149 1 525 . 1 1 51 51 GLY C C 13 173.84 0.10 . 1 . . . . 45 GLY C . 17149 1 526 . 1 1 51 51 GLY CA C 13 45.62 0.10 . 1 . . . . 45 GLY CA . 17149 1 527 . 1 1 51 51 GLY N N 15 111.32 0.10 . 1 . . . . 45 GLY N . 17149 1 528 . 1 1 52 52 GLU H H 1 8.13 0.01 . 1 . . . . 46 GLU H . 17149 1 529 . 1 1 52 52 GLU HA H 1 4.35 0.01 . 1 . . . . 46 GLU HA . 17149 1 530 . 1 1 52 52 GLU HB2 H 1 1.95 0.01 . 1 . . . . 46 GLU HB2 . 17149 1 531 . 1 1 52 52 GLU HB3 H 1 1.95 0.01 . 1 . . . . 46 GLU HB3 . 17149 1 532 . 1 1 52 52 GLU HG2 H 1 2.32 0.01 . 2 . . . . 46 GLU HG2 . 17149 1 533 . 1 1 52 52 GLU HG3 H 1 2.13 0.01 . 2 . . . . 46 GLU HG3 . 17149 1 534 . 1 1 52 52 GLU C C 13 175.37 0.10 . 1 . . . . 46 GLU C . 17149 1 535 . 1 1 52 52 GLU CA C 13 56.60 0.10 . 1 . . . . 46 GLU CA . 17149 1 536 . 1 1 52 52 GLU N N 15 120.93 0.10 . 1 . . . . 46 GLU N . 17149 1 537 . 1 1 53 53 THR H H 1 8.38 0.01 . 1 . . . . 47 THR H . 17149 1 538 . 1 1 53 53 THR HA H 1 5.73 0.01 . 1 . . . . 47 THR HA . 17149 1 539 . 1 1 53 53 THR HB H 1 4.08 0.01 . 1 . . . . 47 THR HB . 17149 1 540 . 1 1 53 53 THR HG21 H 1 1.12 0.01 . 1 . . . . 47 THR HG2 . 17149 1 541 . 1 1 53 53 THR HG22 H 1 1.12 0.01 . 1 . . . . 47 THR HG2 . 17149 1 542 . 1 1 53 53 THR HG23 H 1 1.12 0.01 . 1 . . . . 47 THR HG2 . 17149 1 543 . 1 1 53 53 THR C C 13 174.46 0.10 . 1 . . . . 47 THR C . 17149 1 544 . 1 1 53 53 THR CA C 13 59.28 0.10 . 1 . . . . 47 THR CA . 17149 1 545 . 1 1 53 53 THR CB C 13 71.29 0.10 . 1 . . . . 47 THR CB . 17149 1 546 . 1 1 53 53 THR CG2 C 13 21.22 0.10 . 1 . . . . 47 THR CG2 . 17149 1 547 . 1 1 53 53 THR N N 15 111.64 0.10 . 1 . . . . 47 THR N . 17149 1 548 . 1 1 54 54 GLY H H 1 8.39 0.01 . 1 . . . . 48 GLY H . 17149 1 549 . 1 1 54 54 GLY HA2 H 1 4.19 0.01 . 2 . . . . 48 GLY HA2 . 17149 1 550 . 1 1 54 54 GLY HA3 H 1 4.05 0.01 . 2 . . . . 48 GLY HA3 . 17149 1 551 . 1 1 54 54 GLY C C 13 170.49 0.10 . 1 . . . . 48 GLY C . 17149 1 552 . 1 1 54 54 GLY CA C 13 45.28 0.10 . 1 . . . . 48 GLY CA . 17149 1 553 . 1 1 54 54 GLY N N 15 108.95 0.10 . 1 . . . . 48 GLY N . 17149 1 554 . 1 1 55 55 TYR H H 1 8.56 0.01 . 1 . . . . 49 TYR H . 17149 1 555 . 1 1 55 55 TYR HA H 1 5.62 0.01 . 1 . . . . 49 TYR HA . 17149 1 556 . 1 1 55 55 TYR HB2 H 1 2.72 0.01 . 2 . . . . 49 TYR HB2 . 17149 1 557 . 1 1 55 55 TYR HB3 H 1 2.53 0.01 . 2 . . . . 49 TYR HB3 . 17149 1 558 . 1 1 55 55 TYR HD1 H 1 6.89 0.01 . 1 . . . . 49 TYR HD1 . 17149 1 559 . 1 1 55 55 TYR HD2 H 1 6.89 0.01 . 1 . . . . 49 TYR HD2 . 17149 1 560 . 1 1 55 55 TYR HE1 H 1 6.79 0.01 . 1 . . . . 49 TYR HE1 . 17149 1 561 . 1 1 55 55 TYR HE2 H 1 6.79 0.01 . 1 . . . . 49 TYR HE2 . 17149 1 562 . 1 1 55 55 TYR C C 13 175.91 0.10 . 1 . . . . 49 TYR C . 17149 1 563 . 1 1 55 55 TYR CA C 13 57.40 0.10 . 1 . . . . 49 TYR CA . 17149 1 564 . 1 1 55 55 TYR N N 15 119.53 0.10 . 1 . . . . 49 TYR N . 17149 1 565 . 1 1 56 56 ILE H H 1 8.90 0.01 . 1 . . . . 50 ILE H . 17149 1 566 . 1 1 56 56 ILE HA H 1 4.75 0.01 . 1 . . . . 50 ILE HA . 17149 1 567 . 1 1 56 56 ILE HB H 1 1.30 0.01 . 1 . . . . 50 ILE HB . 17149 1 568 . 1 1 56 56 ILE HD11 H 1 -0.44 0.01 . 1 . . . . 50 ILE HD1 . 17149 1 569 . 1 1 56 56 ILE HD12 H 1 -0.44 0.01 . 1 . . . . 50 ILE HD1 . 17149 1 570 . 1 1 56 56 ILE HD13 H 1 -0.44 0.01 . 1 . . . . 50 ILE HD1 . 17149 1 571 . 1 1 56 56 ILE HG12 H 1 0.93 0.01 . 1 . . . . 50 ILE HG12 . 17149 1 572 . 1 1 56 56 ILE HG13 H 1 0.93 0.01 . 1 . . . . 50 ILE HG13 . 17149 1 573 . 1 1 56 56 ILE HG21 H 1 0.57 0.01 . 1 . . . . 50 ILE HG2 . 17149 1 574 . 1 1 56 56 ILE HG22 H 1 0.57 0.01 . 1 . . . . 50 ILE HG2 . 17149 1 575 . 1 1 56 56 ILE HG23 H 1 0.57 0.01 . 1 . . . . 50 ILE HG2 . 17149 1 576 . 1 1 56 56 ILE CA C 13 57.43 0.10 . 1 . . . . 50 ILE CA . 17149 1 577 . 1 1 56 56 ILE CD1 C 13 14.78 0.10 . 1 . . . . 50 ILE CD1 . 17149 1 578 . 1 1 56 56 ILE CG2 C 13 20.31 0.10 . 1 . . . . 50 ILE CG2 . 17149 1 579 . 1 1 56 56 ILE N N 15 114.68 0.10 . 1 . . . . 50 ILE N . 17149 1 580 . 1 1 57 57 PRO HA H 1 3.92 0.01 . 1 . . . . 51 PRO HA . 17149 1 581 . 1 1 57 57 PRO C C 13 176.70 0.10 . 1 . . . . 51 PRO C . 17149 1 582 . 1 1 57 57 PRO CA C 13 60.92 0.10 . 1 . . . . 51 PRO CA . 17149 1 583 . 1 1 58 58 SER H H 1 7.95 0.01 . 1 . . . . 52 SER H . 17149 1 584 . 1 1 58 58 SER HA H 1 2.79 0.01 . 1 . . . . 52 SER HA . 17149 1 585 . 1 1 58 58 SER HB2 H 1 1.97 0.01 . 2 . . . . 52 SER HB2 . 17149 1 586 . 1 1 58 58 SER HB3 H 1 1.59 0.01 . 2 . . . . 52 SER HB3 . 17149 1 587 . 1 1 58 58 SER CA C 13 62.18 0.10 . 1 . . . . 52 SER CA . 17149 1 588 . 1 1 58 58 SER N N 15 124.64 0.10 . 1 . . . . 52 SER N . 17149 1 589 . 1 1 59 59 PRO HA H 1 4.36 0.01 . 1 . . . . 53 PRO HA . 17149 1 590 . 1 1 59 59 PRO HD2 H 1 3.93 0.01 . 1 . . . . 53 PRO HD2 . 17149 1 591 . 1 1 59 59 PRO HD3 H 1 3.93 0.01 . 1 . . . . 53 PRO HD3 . 17149 1 592 . 1 1 59 59 PRO C C 13 176.87 0.10 . 1 . . . . 53 PRO C . 17149 1 593 . 1 1 59 59 PRO CA C 13 64.91 0.10 . 1 . . . . 53 PRO CA . 17149 1 594 . 1 1 60 60 TYR H H 1 7.66 0.01 . 1 . . . . 54 TYR H . 17149 1 595 . 1 1 60 60 TYR HA H 1 4.38 0.01 . 1 . . . . 54 TYR HA . 17149 1 596 . 1 1 60 60 TYR HB2 H 1 3.32 0.01 . 2 . . . . 54 TYR HB2 . 17149 1 597 . 1 1 60 60 TYR HB3 H 1 3.08 0.01 . 2 . . . . 54 TYR HB3 . 17149 1 598 . 1 1 60 60 TYR HD1 H 1 7.07 0.01 . 1 . . . . 54 TYR HD1 . 17149 1 599 . 1 1 60 60 TYR HD2 H 1 7.07 0.01 . 1 . . . . 54 TYR HD2 . 17149 1 600 . 1 1 60 60 TYR C C 13 174.16 0.10 . 1 . . . . 54 TYR C . 17149 1 601 . 1 1 60 60 TYR CA C 13 59.17 0.10 . 1 . . . . 54 TYR CA . 17149 1 602 . 1 1 60 60 TYR N N 15 115.16 0.10 . 1 . . . . 54 TYR N . 17149 1 603 . 1 1 61 61 LEU H H 1 7.66 0.01 . 1 . . . . 55 LEU H . 17149 1 604 . 1 1 61 61 LEU HA H 1 5.30 0.01 . 1 . . . . 55 LEU HA . 17149 1 605 . 1 1 61 61 LEU HB2 H 1 1.58 0.01 . 2 . . . . 55 LEU HB2 . 17149 1 606 . 1 1 61 61 LEU HB3 H 1 1.44 0.01 . 2 . . . . 55 LEU HB3 . 17149 1 607 . 1 1 61 61 LEU HD11 H 1 0.22 0.01 . 1 . . . . 55 LEU HD1 . 17149 1 608 . 1 1 61 61 LEU HD12 H 1 0.22 0.01 . 1 . . . . 55 LEU HD1 . 17149 1 609 . 1 1 61 61 LEU HD13 H 1 0.22 0.01 . 1 . . . . 55 LEU HD1 . 17149 1 610 . 1 1 61 61 LEU HD21 H 1 0.19 0.01 . 1 . . . . 55 LEU HD2 . 17149 1 611 . 1 1 61 61 LEU HD22 H 1 0.19 0.01 . 1 . . . . 55 LEU HD2 . 17149 1 612 . 1 1 61 61 LEU HD23 H 1 0.19 0.01 . 1 . . . . 55 LEU HD2 . 17149 1 613 . 1 1 61 61 LEU HG H 1 1.11 0.01 . 1 . . . . 55 LEU HG . 17149 1 614 . 1 1 61 61 LEU C C 13 176.02 0.10 . 1 . . . . 55 LEU C . 17149 1 615 . 1 1 61 61 LEU CA C 13 53.31 0.10 . 1 . . . . 55 LEU CA . 17149 1 616 . 1 1 61 61 LEU CD1 C 13 25.23 0.10 . 1 . . . . 55 LEU CD1 . 17149 1 617 . 1 1 61 61 LEU CD2 C 13 22.58 0.10 . 1 . . . . 55 LEU CD2 . 17149 1 618 . 1 1 61 61 LEU N N 15 118.99 0.10 . 1 . . . . 55 LEU N . 17149 1 619 . 1 1 62 62 ALA H H 1 9.01 0.01 . 1 . . . . 56 ALA H . 17149 1 620 . 1 1 62 62 ALA HA H 1 5.05 0.01 . 1 . . . . 56 ALA HA . 17149 1 621 . 1 1 62 62 ALA HB1 H 1 1.38 0.01 . 1 . . . . 56 ALA HB . 17149 1 622 . 1 1 62 62 ALA HB2 H 1 1.38 0.01 . 1 . . . . 56 ALA HB . 17149 1 623 . 1 1 62 62 ALA HB3 H 1 1.38 0.01 . 1 . . . . 56 ALA HB . 17149 1 624 . 1 1 62 62 ALA CA C 13 49.69 0.10 . 1 . . . . 56 ALA CA . 17149 1 625 . 1 1 62 62 ALA CB C 13 21.65 0.10 . 1 . . . . 56 ALA CB . 17149 1 626 . 1 1 62 62 ALA N N 15 121.80 0.10 . 1 . . . . 56 ALA N . 17149 1 627 . 1 1 63 63 PRO HA H 1 3.58 0.01 . 1 . . . . 57 PRO HA . 17149 1 628 . 1 1 63 63 PRO C C 13 177.07 0.10 . 1 . . . . 57 PRO C . 17149 1 629 . 1 1 63 63 PRO CA C 13 62.74 0.10 . 1 . . . . 57 PRO CA . 17149 1 630 . 1 1 64 64 VAL H H 1 7.99 0.01 . 1 . . . . 58 VAL H . 17149 1 631 . 1 1 64 64 VAL HA H 1 3.87 0.01 . 1 . . . . 58 VAL HA . 17149 1 632 . 1 1 64 64 VAL HB H 1 1.88 0.01 . 1 . . . . 58 VAL HB . 17149 1 633 . 1 1 64 64 VAL HG11 H 1 0.83 0.01 . 1 . . . . 58 VAL HG1 . 17149 1 634 . 1 1 64 64 VAL HG12 H 1 0.83 0.01 . 1 . . . . 58 VAL HG1 . 17149 1 635 . 1 1 64 64 VAL HG13 H 1 0.83 0.01 . 1 . . . . 58 VAL HG1 . 17149 1 636 . 1 1 64 64 VAL HG21 H 1 0.78 0.01 . 1 . . . . 58 VAL HG2 . 17149 1 637 . 1 1 64 64 VAL HG22 H 1 0.78 0.01 . 1 . . . . 58 VAL HG2 . 17149 1 638 . 1 1 64 64 VAL HG23 H 1 0.78 0.01 . 1 . . . . 58 VAL HG2 . 17149 1 639 . 1 1 64 64 VAL C C 13 175.67 0.10 . 1 . . . . 58 VAL C . 17149 1 640 . 1 1 64 64 VAL CA C 13 62.97 0.10 . 1 . . . . 58 VAL CA . 17149 1 641 . 1 1 64 64 VAL CG1 C 13 21.38 0.10 . 1 . . . . 58 VAL CG1 . 17149 1 642 . 1 1 64 64 VAL CG2 C 13 21.58 0.10 . 1 . . . . 58 VAL CG2 . 17149 1 643 . 1 1 64 64 VAL N N 15 120.75 0.10 . 1 . . . . 58 VAL N . 17149 1 644 . 1 1 65 65 ASP H H 1 8.32 0.01 . 1 . . . . 59 ASP H . 17149 1 645 . 1 1 65 65 ASP HA H 1 4.58 0.01 . 1 . . . . 59 ASP HA . 17149 1 646 . 1 1 65 65 ASP HB2 H 1 2.64 0.01 . 1 . . . . 59 ASP HB2 . 17149 1 647 . 1 1 65 65 ASP HB3 H 1 2.64 0.01 . 1 . . . . 59 ASP HB3 . 17149 1 648 . 1 1 65 65 ASP C C 13 174.72 0.10 . 1 . . . . 59 ASP C . 17149 1 649 . 1 1 65 65 ASP CA C 13 54.14 0.10 . 1 . . . . 59 ASP CA . 17149 1 650 . 1 1 65 65 ASP N N 15 122.63 0.10 . 1 . . . . 59 ASP N . 17149 1 651 . 1 1 66 66 ARG H H 1 7.61 0.01 . 1 . . . . 60 ARG H . 17149 1 652 . 1 1 66 66 ARG HA H 1 4.11 0.01 . 1 . . . . 60 ARG HA . 17149 1 653 . 1 1 66 66 ARG HB2 H 1 1.71 0.01 . 2 . . . . 60 ARG HB2 . 17149 1 654 . 1 1 66 66 ARG HB3 H 1 1.55 0.01 . 2 . . . . 60 ARG HB3 . 17149 1 655 . 1 1 66 66 ARG HD2 H 1 3.13 0.01 . 1 . . . . 60 ARG HD2 . 17149 1 656 . 1 1 66 66 ARG HD3 H 1 3.13 0.01 . 1 . . . . 60 ARG HD3 . 17149 1 657 . 1 1 66 66 ARG HE H 1 7.15 0.01 . 1 . . . . 60 ARG HE . 17149 1 658 . 1 1 66 66 ARG HG2 H 1 1.43 0.01 . 1 . . . . 60 ARG HG2 . 17149 1 659 . 1 1 66 66 ARG HG3 H 1 1.43 0.01 . 1 . . . . 60 ARG HG3 . 17149 1 660 . 1 1 66 66 ARG CA C 13 57.03 0.10 . 1 . . . . 60 ARG CA . 17149 1 661 . 1 1 66 66 ARG CD C 13 43.19 0.10 . 1 . . . . 60 ARG CD . 17149 1 662 . 1 1 66 66 ARG CZ C 13 159.53 0.10 . 1 . . . . 60 ARG CZ . 17149 1 663 . 1 1 66 66 ARG N N 15 124.96 0.10 . 1 . . . . 60 ARG N . 17149 1 664 . 1 1 66 66 ARG NE N 15 84.66 0.10 . 1 . . . . 60 ARG NE . 17149 1 stop_ save_ save_assignments_fynsh3a39vn53pv55l_intermediate _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_fynsh3a39vn53pv55l_intermediate _Assigned_chem_shift_list.Entry_ID 17149 _Assigned_chem_shift_list.ID 2 _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 'Note: These chemical shift assignments are for a low-populated folding intermediate, not the native SH3 domain mutant.' _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 8 '15N SQ CPMG' . . . 17149 2 10 '15N TROSY/AntiTROSY CPMG' . . . 17149 2 20 '1HN SQ CPMG' . . . 17149 2 22 '15N SQ CPMG' . . . 17149 2 23 '13CO SQ CPMG' . . . 17149 2 31 '13CA SQ CPMG' . . . 17149 2 33 '13CA SQ CPMG' . . . 17149 2 35 '1HA SQ CPMG' . . . 17149 2 37 '13CH3 SQ CPMG' . . . 17149 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 17149 2 2 $NMRViewJ . . 17149 2 3 $MUNIN . . 17149 2 4 $CATIA . . 17149 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 . 2 1 7 7 SER C C 13 174.74 0.10 . 1 . . . . 1 SER C . 17149 2 2 . 2 1 8 8 THR H H 1 8.24 0.01 . 1 . . . . 2 THR H . 17149 2 3 . 2 1 8 8 THR C C 13 173.32 0.10 . 1 . . . . 2 THR C . 17149 2 4 . 2 1 8 8 THR CA C 13 62.23 0.26 . 1 . . . . 2 THR CA . 17149 2 5 . 2 1 8 8 THR CG2 C 13 21.87 0.10 . 1 . . . . 2 THR CG2 . 17149 2 6 . 2 1 8 8 THR N N 15 115.63 0.10 . 1 . . . . 2 THR N . 17149 2 7 . 2 1 9 9 LEU H H 1 8.10 0.01 . 1 . . . . 3 LEU H . 17149 2 8 . 2 1 9 9 LEU HA H 1 5.30 0.10 . 1 . . . . 3 LEU HA . 17149 2 9 . 2 1 9 9 LEU C C 13 176.59 0.10 . 1 . . . . 3 LEU C . 17149 2 10 . 2 1 9 9 LEU CA C 13 53.88 0.10 . 1 . . . . 3 LEU CA . 17149 2 11 . 2 1 9 9 LEU CD1 C 13 25.50 0.15 . 1 . . . . 3 LEU CD1 . 17149 2 12 . 2 1 9 9 LEU CD2 C 13 24.21 0.10 . 1 . . . . 3 LEU CD2 . 17149 2 13 . 2 1 9 9 LEU N N 15 123.69 0.10 . 1 . . . . 3 LEU N . 17149 2 14 . 2 1 10 10 PHE H H 1 9.14 0.01 . 1 . . . . 4 PHE H . 17149 2 15 . 2 1 10 10 PHE HA H 1 4.89 0.10 . 1 . . . . 4 PHE HA . 17149 2 16 . 2 1 10 10 PHE C C 13 172.50 0.10 . 1 . . . . 4 PHE C . 17149 2 17 . 2 1 10 10 PHE CA C 13 56.68 0.10 . 1 . . . . 4 PHE CA . 17149 2 18 . 2 1 10 10 PHE N N 15 123.48 0.10 . 1 . . . . 4 PHE N . 17149 2 19 . 2 1 11 11 GLU H H 1 7.50 0.03 . 1 . . . . 5 GLU H . 17149 2 20 . 2 1 11 11 GLU HA H 1 4.70 0.10 . 1 . . . . 5 GLU HA . 17149 2 21 . 2 1 11 11 GLU C C 13 174.16 0.10 . 1 . . . . 5 GLU C . 17149 2 22 . 2 1 11 11 GLU CA C 13 53.78 0.10 . 1 . . . . 5 GLU CA . 17149 2 23 . 2 1 11 11 GLU N N 15 126.48 0.10 . 1 . . . . 5 GLU N . 17149 2 24 . 2 1 12 12 ALA H H 1 8.68 0.01 . 1 . . . . 6 ALA H . 17149 2 25 . 2 1 12 12 ALA HA H 1 3.70 0.10 . 1 . . . . 6 ALA HA . 17149 2 26 . 2 1 12 12 ALA C C 13 179.80 0.10 . 1 . . . . 6 ALA C . 17149 2 27 . 2 1 12 12 ALA CA C 13 52.58 0.10 . 1 . . . . 6 ALA CA . 17149 2 28 . 2 1 12 12 ALA CB C 13 20.47 0.10 . 1 . . . . 6 ALA CB . 17149 2 29 . 2 1 12 12 ALA N N 15 126.01 0.10 . 1 . . . . 6 ALA N . 17149 2 30 . 2 1 13 13 LEU H H 1 8.75 0.02 . 1 . . . . 7 LEU H . 17149 2 31 . 2 1 13 13 LEU HA H 1 4.38 0.10 . 1 . . . . 7 LEU HA . 17149 2 32 . 2 1 13 13 LEU C C 13 175.58 0.10 . 1 . . . . 7 LEU C . 17149 2 33 . 2 1 13 13 LEU CA C 13 54.79 0.10 . 1 . . . . 7 LEU CA . 17149 2 34 . 2 1 13 13 LEU CD1 C 13 25.45 0.10 . 1 . . . . 7 LEU CD1 . 17149 2 35 . 2 1 13 13 LEU CD2 C 13 22.67 0.10 . 1 . . . . 7 LEU CD2 . 17149 2 36 . 2 1 13 13 LEU N N 15 123.09 0.10 . 1 . . . . 7 LEU N . 17149 2 37 . 2 1 14 14 TYR H H 1 7.35 0.01 . 1 . . . . 8 TYR H . 17149 2 38 . 2 1 14 14 TYR HA H 1 4.68 0.10 . 1 . . . . 8 TYR HA . 17149 2 39 . 2 1 14 14 TYR C C 13 171.71 0.10 . 1 . . . . 8 TYR C . 17149 2 40 . 2 1 14 14 TYR CA C 13 54.98 0.10 . 1 . . . . 8 TYR CA . 17149 2 41 . 2 1 14 14 TYR N N 15 114.90 0.10 . 1 . . . . 8 TYR N . 17149 2 42 . 2 1 15 15 ASP H H 1 8.38 0.01 . 1 . . . . 9 ASP H . 17149 2 43 . 2 1 15 15 ASP HA H 1 5.10 0.10 . 1 . . . . 9 ASP HA . 17149 2 44 . 2 1 15 15 ASP C C 13 175.31 0.10 . 1 . . . . 9 ASP C . 17149 2 45 . 2 1 15 15 ASP CA C 13 53.67 0.10 . 1 . . . . 9 ASP CA . 17149 2 46 . 2 1 15 15 ASP N N 15 116.19 0.10 . 1 . . . . 9 ASP N . 17149 2 47 . 2 1 16 16 TYR H H 1 8.53 0.01 . 1 . . . . 10 TYR H . 17149 2 48 . 2 1 16 16 TYR C C 13 173.52 0.10 . 1 . . . . 10 TYR C . 17149 2 49 . 2 1 16 16 TYR CA C 13 57.44 0.10 . 1 . . . . 10 TYR CA . 17149 2 50 . 2 1 16 16 TYR N N 15 124.17 0.10 . 1 . . . . 10 TYR N . 17149 2 51 . 2 1 17 17 GLU H H 1 7.52 0.01 . 1 . . . . 11 GLU H . 17149 2 52 . 2 1 17 17 GLU HA H 1 4.23 0.10 . 1 . . . . 11 GLU HA . 17149 2 53 . 2 1 17 17 GLU C C 13 173.89 0.10 . 1 . . . . 11 GLU C . 17149 2 54 . 2 1 17 17 GLU CA C 13 54.08 0.10 . 1 . . . . 11 GLU CA . 17149 2 55 . 2 1 17 17 GLU N N 15 128.70 0.10 . 1 . . . . 11 GLU N . 17149 2 56 . 2 1 18 18 ALA H H 1 8.32 0.01 . 1 . . . . 12 ALA H . 17149 2 57 . 2 1 18 18 ALA HA H 1 3.90 0.10 . 1 . . . . 12 ALA HA . 17149 2 58 . 2 1 18 18 ALA C C 13 178.76 0.10 . 1 . . . . 12 ALA C . 17149 2 59 . 2 1 18 18 ALA CA C 13 52.51 0.10 . 1 . . . . 12 ALA CA . 17149 2 60 . 2 1 18 18 ALA CB C 13 19.69 0.14 . 1 . . . . 12 ALA CB . 17149 2 61 . 2 1 18 18 ALA N N 15 127.15 0.10 . 1 . . . . 12 ALA N . 17149 2 62 . 2 1 19 19 ARG H H 1 10.21 0.01 . 1 . . . . 13 ARG H . 17149 2 63 . 2 1 19 19 ARG HA H 1 4.38 0.10 . 1 . . . . 13 ARG HA . 17149 2 64 . 2 1 19 19 ARG C C 13 176.77 1.40 . 1 . . . . 13 ARG C . 17149 2 65 . 2 1 19 19 ARG CA C 13 55.86 0.10 . 1 . . . . 13 ARG CA . 17149 2 66 . 2 1 19 19 ARG N N 15 122.47 0.10 . 1 . . . . 13 ARG N . 17149 2 67 . 2 1 20 20 THR H H 1 9.38 0.01 . 1 . . . . 14 THR H . 17149 2 68 . 2 1 20 20 THR C C 13 174.94 0.21 . 1 . . . . 14 THR C . 17149 2 69 . 2 1 20 20 THR CA C 13 59.58 0.26 . 1 . . . . 14 THR CA . 17149 2 70 . 2 1 20 20 THR N N 15 116.02 0.10 . 1 . . . . 14 THR N . 17149 2 71 . 2 1 21 21 GLU H H 1 8.64 0.01 . 1 . . . . 15 GLU H . 17149 2 72 . 2 1 21 21 GLU C C 13 176.88 0.14 . 1 . . . . 15 GLU C . 17149 2 73 . 2 1 21 21 GLU CA C 13 57.50 0.10 . 1 . . . . 15 GLU CA . 17149 2 74 . 2 1 21 21 GLU N N 15 117.96 0.10 . 1 . . . . 15 GLU N . 17149 2 75 . 2 1 22 22 ASP H H 1 8.16 0.01 . 1 . . . . 16 ASP H . 17149 2 76 . 2 1 22 22 ASP HA H 1 4.75 0.10 . 1 . . . . 16 ASP HA . 17149 2 77 . 2 1 22 22 ASP C C 13 175.76 0.22 . 1 . . . . 16 ASP C . 17149 2 78 . 2 1 22 22 ASP CA C 13 54.31 0.23 . 1 . . . . 16 ASP CA . 17149 2 79 . 2 1 22 22 ASP N N 15 117.12 0.10 . 1 . . . . 16 ASP N . 17149 2 80 . 2 1 23 23 ASP H H 1 8.23 0.01 . 1 . . . . 17 ASP H . 17149 2 81 . 2 1 23 23 ASP HA H 1 5.47 0.10 . 1 . . . . 17 ASP HA . 17149 2 82 . 2 1 23 23 ASP C C 13 175.38 0.23 . 1 . . . . 17 ASP C . 17149 2 83 . 2 1 23 23 ASP CA C 13 52.18 0.10 . 1 . . . . 17 ASP CA . 17149 2 84 . 2 1 23 23 ASP N N 15 119.39 0.10 . 1 . . . . 17 ASP N . 17149 2 85 . 2 1 24 24 LEU H H 1 8.18 0.01 . 1 . . . . 18 LEU H . 17149 2 86 . 2 1 24 24 LEU HA H 1 4.71 0.10 . 1 . . . . 18 LEU HA . 17149 2 87 . 2 1 24 24 LEU C C 13 176.67 0.10 . 1 . . . . 18 LEU C . 17149 2 88 . 2 1 24 24 LEU CA C 13 54.32 0.55 . 1 . . . . 18 LEU CA . 17149 2 89 . 2 1 24 24 LEU CD1 C 13 25.43 0.18 . 1 . . . . 18 LEU CD1 . 17149 2 90 . 2 1 24 24 LEU CD2 C 13 23.74 0.10 . 1 . . . . 18 LEU CD2 . 17149 2 91 . 2 1 24 24 LEU N N 15 120.66 0.10 . 1 . . . . 18 LEU N . 17149 2 92 . 2 1 25 25 SER H H 1 8.12 0.01 . 1 . . . . 19 SER H . 17149 2 93 . 2 1 25 25 SER C C 13 174.00 0.10 . 1 . . . . 19 SER C . 17149 2 94 . 2 1 25 25 SER CA C 13 57.84 0.10 . 1 . . . . 19 SER CA . 17149 2 95 . 2 1 25 25 SER N N 15 115.11 0.10 . 1 . . . . 19 SER N . 17149 2 96 . 2 1 26 26 PHE H H 1 8.81 0.01 . 1 . . . . 20 PHE H . 17149 2 97 . 2 1 26 26 PHE HA H 1 5.16 0.11 . 1 . . . . 20 PHE HA . 17149 2 98 . 2 1 26 26 PHE C C 13 174.19 0.10 . 1 . . . . 20 PHE C . 17149 2 99 . 2 1 26 26 PHE CA C 13 56.73 0.10 . 1 . . . . 20 PHE CA . 17149 2 100 . 2 1 26 26 PHE N N 15 115.61 0.10 . 1 . . . . 20 PHE N . 17149 2 101 . 2 1 27 27 HIS H H 1 8.65 0.01 . 1 . . . . 21 HIS H . 17149 2 102 . 2 1 27 27 HIS HA H 1 5.50 0.14 . 1 . . . . 21 HIS HA . 17149 2 103 . 2 1 27 27 HIS C C 13 174.44 0.10 . 1 . . . . 21 HIS C . 17149 2 104 . 2 1 27 27 HIS CA C 13 53.73 0.50 . 1 . . . . 21 HIS CA . 17149 2 105 . 2 1 27 27 HIS N N 15 117.44 0.10 . 1 . . . . 21 HIS N . 17149 2 106 . 2 1 28 28 LYS H H 1 8.84 0.01 . 1 . . . . 22 LYS H . 17149 2 107 . 2 1 28 28 LYS HA H 1 3.56 0.16 . 1 . . . . 22 LYS HA . 17149 2 108 . 2 1 28 28 LYS C C 13 177.45 0.15 . 1 . . . . 22 LYS C . 17149 2 109 . 2 1 28 28 LYS CA C 13 58.48 0.34 . 1 . . . . 22 LYS CA . 17149 2 110 . 2 1 28 28 LYS N N 15 121.66 0.10 . 1 . . . . 22 LYS N . 17149 2 111 . 2 1 29 29 GLY H H 1 8.80 0.01 . 1 . . . . 23 GLY H . 17149 2 112 . 2 1 29 29 GLY C C 13 174.09 0.10 . 1 . . . . 23 GLY C . 17149 2 113 . 2 1 29 29 GLY CA C 13 44.78 0.36 . 1 . . . . 23 GLY CA . 17149 2 114 . 2 1 29 29 GLY N N 15 115.08 0.10 . 1 . . . . 23 GLY N . 17149 2 115 . 2 1 30 30 GLU H H 1 8.14 0.01 . 1 . . . . 24 GLU H . 17149 2 116 . 2 1 30 30 GLU HA H 1 3.97 0.10 . 1 . . . . 24 GLU HA . 17149 2 117 . 2 1 30 30 GLU CA C 13 57.67 0.10 . 1 . . . . 24 GLU CA . 17149 2 118 . 2 1 30 30 GLU N N 15 123.43 0.10 . 1 . . . . 24 GLU N . 17149 2 119 . 2 1 31 31 LYS HA H 1 5.06 0.10 . 1 . . . . 25 LYS HA . 17149 2 120 . 2 1 31 31 LYS C C 13 175.67 0.10 . 1 . . . . 25 LYS C . 17149 2 121 . 2 1 31 31 LYS CA C 13 55.06 0.10 . 1 . . . . 25 LYS CA . 17149 2 122 . 2 1 32 32 PHE H H 1 9.11 0.01 . 1 . . . . 26 PHE H . 17149 2 123 . 2 1 32 32 PHE HA H 1 5.26 0.10 . 1 . . . . 26 PHE HA . 17149 2 124 . 2 1 32 32 PHE C C 13 175.05 0.10 . 1 . . . . 26 PHE C . 17149 2 125 . 2 1 32 32 PHE CA C 13 56.49 0.10 . 1 . . . . 26 PHE CA . 17149 2 126 . 2 1 32 32 PHE N N 15 118.46 0.10 . 1 . . . . 26 PHE N . 17149 2 127 . 2 1 33 33 GLN H H 1 9.11 0.01 . 1 . . . . 27 GLN H . 17149 2 128 . 2 1 33 33 GLN HA H 1 4.91 0.10 . 1 . . . . 27 GLN HA . 17149 2 129 . 2 1 33 33 GLN C C 13 176.12 0.10 . 1 . . . . 27 GLN C . 17149 2 130 . 2 1 33 33 GLN CA C 13 54.44 0.10 . 1 . . . . 27 GLN CA . 17149 2 131 . 2 1 33 33 GLN N N 15 120.91 0.10 . 1 . . . . 27 GLN N . 17149 2 132 . 2 1 34 34 ILE H H 1 9.06 0.01 . 1 . . . . 28 ILE H . 17149 2 133 . 2 1 34 34 ILE HA H 1 3.98 0.10 . 1 . . . . 28 ILE HA . 17149 2 134 . 2 1 34 34 ILE C C 13 175.88 0.10 . 1 . . . . 28 ILE C . 17149 2 135 . 2 1 34 34 ILE CA C 13 62.70 0.16 . 1 . . . . 28 ILE CA . 17149 2 136 . 2 1 34 34 ILE CD1 C 13 13.70 0.10 . 1 . . . . 28 ILE CD1 . 17149 2 137 . 2 1 34 34 ILE CG2 C 13 17.81 0.10 . 1 . . . . 28 ILE CG2 . 17149 2 138 . 2 1 34 34 ILE N N 15 126.86 0.10 . 1 . . . . 28 ILE N . 17149 2 139 . 2 1 35 35 LEU H H 1 9.05 0.01 . 1 . . . . 29 LEU H . 17149 2 140 . 2 1 35 35 LEU HA H 1 4.40 0.10 . 1 . . . . 29 LEU HA . 17149 2 141 . 2 1 35 35 LEU C C 13 177.50 0.10 . 1 . . . . 29 LEU C . 17149 2 142 . 2 1 35 35 LEU CA C 13 55.47 0.36 . 1 . . . . 29 LEU CA . 17149 2 143 . 2 1 35 35 LEU CD1 C 13 25.59 0.19 . 1 . . . . 29 LEU CD1 . 17149 2 144 . 2 1 35 35 LEU CD2 C 13 22.21 0.10 . 1 . . . . 29 LEU CD2 . 17149 2 145 . 2 1 35 35 LEU N N 15 129.56 0.10 . 1 . . . . 29 LEU N . 17149 2 146 . 2 1 36 36 ASN H H 1 8.03 0.01 . 1 . . . . 30 ASN H . 17149 2 147 . 2 1 36 36 ASN HA H 1 4.73 0.11 . 1 . . . . 30 ASN HA . 17149 2 148 . 2 1 36 36 ASN C C 13 174.28 0.10 . 1 . . . . 30 ASN C . 17149 2 149 . 2 1 36 36 ASN CA C 13 53.71 0.29 . 1 . . . . 30 ASN CA . 17149 2 150 . 2 1 36 36 ASN N N 15 115.91 0.10 . 1 . . . . 30 ASN N . 17149 2 151 . 2 1 37 37 SER H H 1 8.88 0.10 . 1 . . . . 31 SER H . 17149 2 152 . 2 1 37 37 SER C C 13 174.52 0.18 . 1 . . . . 31 SER C . 17149 2 153 . 2 1 37 37 SER CA C 13 56.66 0.10 . 1 . . . . 31 SER CA . 17149 2 154 . 2 1 37 37 SER N N 15 121.50 1.40 . 1 . . . . 31 SER N . 17149 2 155 . 2 1 38 38 SER H H 1 7.95 0.01 . 1 . . . . 32 SER H . 17149 2 156 . 2 1 38 38 SER C C 13 175.07 0.30 . 1 . . . . 32 SER C . 17149 2 157 . 2 1 38 38 SER CA C 13 59.46 0.10 . 1 . . . . 32 SER CA . 17149 2 158 . 2 1 38 38 SER N N 15 116.97 0.10 . 1 . . . . 32 SER N . 17149 2 159 . 2 1 39 39 GLU H H 1 8.67 0.01 . 1 . . . . 33 GLU H . 17149 2 160 . 2 1 39 39 GLU HA H 1 4.56 0.10 . 1 . . . . 33 GLU HA . 17149 2 161 . 2 1 39 39 GLU C C 13 176.79 0.16 . 1 . . . . 33 GLU C . 17149 2 162 . 2 1 39 39 GLU CA C 13 56.60 0.10 . 1 . . . . 33 GLU CA . 17149 2 163 . 2 1 39 39 GLU N N 15 121.73 0.10 . 1 . . . . 33 GLU N . 17149 2 164 . 2 1 40 40 GLY H H 1 8.27 0.05 . 1 . . . . 34 GLY H . 17149 2 165 . 2 1 40 40 GLY CA C 13 46.04 0.45 . 1 . . . . 34 GLY CA . 17149 2 166 . 2 1 40 40 GLY N N 15 108.58 0.27 . 1 . . . . 34 GLY N . 17149 2 167 . 2 1 41 41 ASP C C 13 175.73 0.10 . 1 . . . . 35 ASP C . 17149 2 168 . 2 1 42 42 TRP H H 1 7.83 0.01 . 1 . . . . 36 TRP H . 17149 2 169 . 2 1 42 42 TRP HA H 1 5.01 0.11 . 1 . . . . 36 TRP HA . 17149 2 170 . 2 1 42 42 TRP HE1 H 1 10.10 0.01 . 1 . . . . 36 TRP HE1 . 17149 2 171 . 2 1 42 42 TRP C C 13 175.09 0.23 . 1 . . . . 36 TRP C . 17149 2 172 . 2 1 42 42 TRP CA C 13 55.31 0.10 . 1 . . . . 36 TRP CA . 17149 2 173 . 2 1 42 42 TRP N N 15 119.43 0.10 . 1 . . . . 36 TRP N . 17149 2 174 . 2 1 42 42 TRP NE1 N 15 129.45 0.10 . 1 . . . . 36 TRP NE1 . 17149 2 175 . 2 1 43 43 TRP H H 1 9.69 0.01 . 1 . . . . 37 TRP H . 17149 2 176 . 2 1 43 43 TRP HE1 H 1 9.64 0.01 . 1 . . . . 37 TRP HE1 . 17149 2 177 . 2 1 43 43 TRP C C 13 174.63 0.25 . 1 . . . . 37 TRP C . 17149 2 178 . 2 1 43 43 TRP N N 15 123.34 0.10 . 1 . . . . 37 TRP N . 17149 2 179 . 2 1 43 43 TRP NE1 N 15 127.41 0.10 . 1 . . . . 37 TRP NE1 . 17149 2 180 . 2 1 44 44 GLU H H 1 8.81 0.01 . 1 . . . . 38 GLU H . 17149 2 181 . 2 1 44 44 GLU HA H 1 4.55 0.10 . 1 . . . . 38 GLU HA . 17149 2 182 . 2 1 44 44 GLU C C 13 176.41 0.10 . 1 . . . . 38 GLU C . 17149 2 183 . 2 1 44 44 GLU CA C 13 55.54 0.10 . 1 . . . . 38 GLU CA . 17149 2 184 . 2 1 44 44 GLU N N 15 124.89 0.10 . 1 . . . . 38 GLU N . 17149 2 185 . 2 1 45 45 VAL H H 1 9.25 0.01 . 1 . . . . 39 VAL H . 17149 2 186 . 2 1 45 45 VAL HA H 1 5.21 0.11 . 1 . . . . 39 VAL HA . 17149 2 187 . 2 1 45 45 VAL C C 13 173.19 0.10 . 1 . . . . 39 VAL C . 17149 2 188 . 2 1 45 45 VAL CG1 C 13 21.35 2.19 . 1 . . . . 39 VAL CG1 . 17149 2 189 . 2 1 45 45 VAL CG2 C 13 19.45 0.10 . 1 . . . . 39 VAL CG2 . 17149 2 190 . 2 1 45 45 VAL N N 15 120.78 0.10 . 1 . . . . 39 VAL N . 17149 2 191 . 2 1 46 46 ARG H H 1 8.90 0.01 . 1 . . . . 40 ARG H . 17149 2 192 . 2 1 46 46 ARG HA H 1 5.20 0.18 . 1 . . . . 40 ARG HA . 17149 2 193 . 2 1 46 46 ARG C C 13 176.68 0.20 . 1 . . . . 40 ARG C . 17149 2 194 . 2 1 46 46 ARG CA C 13 53.45 0.10 . 1 . . . . 40 ARG CA . 17149 2 195 . 2 1 46 46 ARG N N 15 118.00 0.10 . 1 . . . . 40 ARG N . 17149 2 196 . 2 1 47 47 SER H H 1 9.02 0.01 . 1 . . . . 41 SER H . 17149 2 197 . 2 1 47 47 SER C C 13 177.44 0.10 . 1 . . . . 41 SER C . 17149 2 198 . 2 1 47 47 SER CA C 13 58.04 0.10 . 1 . . . . 41 SER CA . 17149 2 199 . 2 1 47 47 SER N N 15 120.42 0.10 . 1 . . . . 41 SER N . 17149 2 200 . 2 1 48 48 LEU H H 1 8.75 0.01 . 1 . . . . 42 LEU H . 17149 2 201 . 2 1 48 48 LEU HA H 1 4.24 0.10 . 1 . . . . 42 LEU HA . 17149 2 202 . 2 1 48 48 LEU C C 13 178.19 0.10 . 1 . . . . 42 LEU C . 17149 2 203 . 2 1 48 48 LEU CA C 13 56.59 0.41 . 1 . . . . 42 LEU CA . 17149 2 204 . 2 1 48 48 LEU CD1 C 13 25.56 0.10 . 1 . . . . 42 LEU CD1 . 17149 2 205 . 2 1 48 48 LEU CD2 C 13 23.20 0.10 . 1 . . . . 42 LEU CD2 . 17149 2 206 . 2 1 48 48 LEU N N 15 130.33 0.10 . 1 . . . . 42 LEU N . 17149 2 207 . 2 1 49 49 THR H H 1 8.33 0.01 . 1 . . . . 43 THR H . 17149 2 208 . 2 1 49 49 THR C C 13 176.28 0.10 . 1 . . . . 43 THR C . 17149 2 209 . 2 1 49 49 THR CA C 13 65.15 0.10 . 1 . . . . 43 THR CA . 17149 2 210 . 2 1 49 49 THR CG2 C 13 22.22 0.32 . 1 . . . . 43 THR CG2 . 17149 2 211 . 2 1 49 49 THR N N 15 115.28 0.10 . 1 . . . . 43 THR N . 17149 2 212 . 2 1 50 50 THR H H 1 8.04 0.01 . 1 . . . . 44 THR H . 17149 2 213 . 2 1 50 50 THR C C 13 176.92 0.10 . 1 . . . . 44 THR C . 17149 2 214 . 2 1 50 50 THR CA C 13 61.67 0.25 . 1 . . . . 44 THR CA . 17149 2 215 . 2 1 50 50 THR CG2 C 13 21.63 0.10 . 1 . . . . 44 THR CG2 . 17149 2 216 . 2 1 50 50 THR N N 15 107.77 0.10 . 1 . . . . 44 THR N . 17149 2 217 . 2 1 51 51 GLY H H 1 7.81 0.01 . 1 . . . . 45 GLY H . 17149 2 218 . 2 1 51 51 GLY CA C 13 45.62 4.74 . 1 . . . . 45 GLY CA . 17149 2 219 . 2 1 51 51 GLY N N 15 110.93 0.10 . 1 . . . . 45 GLY N . 17149 2 220 . 2 1 52 52 GLU HA H 1 4.35 0.10 . 1 . . . . 46 GLU HA . 17149 2 221 . 2 1 52 52 GLU C C 13 175.62 0.10 . 1 . . . . 46 GLU C . 17149 2 222 . 2 1 52 52 GLU CA C 13 56.26 0.10 . 1 . . . . 46 GLU CA . 17149 2 223 . 2 1 53 53 THR H H 1 8.47 0.01 . 1 . . . . 47 THR H . 17149 2 224 . 2 1 53 53 THR C C 13 174.46 0.21 . 1 . . . . 47 THR C . 17149 2 225 . 2 1 53 53 THR CA C 13 60.18 0.10 . 1 . . . . 47 THR CA . 17149 2 226 . 2 1 53 53 THR N N 15 114.25 0.10 . 1 . . . . 47 THR N . 17149 2 227 . 2 1 54 54 GLY H H 1 8.63 0.01 . 1 . . . . 48 GLY H . 17149 2 228 . 2 1 54 54 GLY CA C 13 45.28 0.45 . 1 . . . . 48 GLY CA . 17149 2 229 . 2 1 54 54 GLY N N 15 110.95 0.10 . 1 . . . . 48 GLY N . 17149 2 230 . 2 1 55 55 TYR HA H 1 5.96 0.10 . 1 . . . . 49 TYR HA . 17149 2 231 . 2 1 55 55 TYR C C 13 175.91 0.22 . 1 . . . . 49 TYR C . 17149 2 232 . 2 1 55 55 TYR CA C 13 56.72 0.10 . 1 . . . . 49 TYR CA . 17149 2 233 . 2 1 56 56 ILE H H 1 9.15 0.01 . 1 . . . . 50 ILE H . 17149 2 234 . 2 1 56 56 ILE HA H 1 5.15 0.10 . 1 . . . . 50 ILE HA . 17149 2 235 . 2 1 56 56 ILE CA C 13 58.25 0.10 . 1 . . . . 50 ILE CA . 17149 2 236 . 2 1 56 56 ILE CD1 C 13 13.82 0.10 . 1 . . . . 50 ILE CD1 . 17149 2 237 . 2 1 56 56 ILE CG2 C 13 18.88 0.10 . 1 . . . . 50 ILE CG2 . 17149 2 238 . 2 1 56 56 ILE N N 15 113.01 0.10 . 1 . . . . 50 ILE N . 17149 2 239 . 2 1 57 57 PRO C C 13 175.83 0.10 . 1 . . . . 51 PRO C . 17149 2 240 . 2 1 57 57 PRO CA C 13 62.25 0.10 . 1 . . . . 51 PRO CA . 17149 2 241 . 2 1 58 58 SER H H 1 7.25 0.01 . 1 . . . . 52 SER H . 17149 2 242 . 2 1 58 58 SER HA H 1 2.63 0.10 . 1 . . . . 52 SER HA . 17149 2 243 . 2 1 58 58 SER CA C 13 61.82 0.10 . 1 . . . . 52 SER CA . 17149 2 244 . 2 1 58 58 SER N N 15 116.11 0.10 . 1 . . . . 52 SER N . 17149 2 245 . 2 1 59 59 PRO HA H 1 3.99 0.10 . 1 . . . . 53 PRO HA . 17149 2 246 . 2 1 59 59 PRO C C 13 176.49 0.10 . 1 . . . . 53 PRO C . 17149 2 247 . 2 1 59 59 PRO CA C 13 63.13 0.13 . 1 . . . . 53 PRO CA . 17149 2 248 . 2 1 60 60 TYR H H 1 7.29 0.01 . 1 . . . . 54 TYR H . 17149 2 249 . 2 1 60 60 TYR HA H 1 4.52 0.10 . 1 . . . . 54 TYR HA . 17149 2 250 . 2 1 60 60 TYR C C 13 175.77 0.10 . 1 . . . . 54 TYR C . 17149 2 251 . 2 1 60 60 TYR CA C 13 56.65 0.14 . 1 . . . . 54 TYR CA . 17149 2 252 . 2 1 60 60 TYR N N 15 117.81 0.10 . 1 . . . . 54 TYR N . 17149 2 253 . 2 1 61 61 LEU H H 1 7.24 0.01 . 1 . . . . 55 LEU H . 17149 2 254 . 2 1 61 61 LEU C C 13 176.31 0.10 . 1 . . . . 55 LEU C . 17149 2 255 . 2 1 61 61 LEU CA C 13 54.64 0.10 . 1 . . . . 55 LEU CA . 17149 2 256 . 2 1 61 61 LEU CD1 C 13 25.03 0.10 . 1 . . . . 55 LEU CD1 . 17149 2 257 . 2 1 61 61 LEU CD2 C 13 23.65 0.10 . 1 . . . . 55 LEU CD2 . 17149 2 258 . 2 1 61 61 LEU N N 15 122.32 0.10 . 1 . . . . 55 LEU N . 17149 2 259 . 2 1 62 62 ALA H H 1 8.10 0.01 . 1 . . . . 56 ALA H . 17149 2 260 . 2 1 62 62 ALA HA H 1 4.30 0.10 . 1 . . . . 56 ALA HA . 17149 2 261 . 2 1 62 62 ALA CA C 13 50.48 0.10 . 1 . . . . 56 ALA CA . 17149 2 262 . 2 1 62 62 ALA CB C 13 17.76 0.10 . 1 . . . . 56 ALA CB . 17149 2 263 . 2 1 62 62 ALA N N 15 127.01 0.10 . 1 . . . . 56 ALA N . 17149 2 264 . 2 1 63 63 PRO HA H 1 4.38 0.10 . 1 . . . . 57 PRO HA . 17149 2 265 . 2 1 63 63 PRO C C 13 177.03 0.11 . 1 . . . . 57 PRO C . 17149 2 266 . 2 1 63 63 PRO CA C 13 63.26 0.10 . 1 . . . . 57 PRO CA . 17149 2 267 . 2 1 64 64 VAL H H 1 8.11 0.01 . 1 . . . . 58 VAL H . 17149 2 268 . 2 1 64 64 VAL HA H 1 4.12 0.10 . 1 . . . . 58 VAL HA . 17149 2 269 . 2 1 64 64 VAL C C 13 175.89 0.10 . 1 . . . . 58 VAL C . 17149 2 270 . 2 1 64 64 VAL CG1 C 13 21.38 0.10 . 1 . . . . 58 VAL CG1 . 17149 2 271 . 2 1 64 64 VAL CG2 C 13 20.24 0.10 . 1 . . . . 58 VAL CG2 . 17149 2 272 . 2 1 64 64 VAL N N 15 119.53 0.10 . 1 . . . . 58 VAL N . 17149 2 273 . 2 1 65 65 ASP H H 1 8.32 0.05 . 1 . . . . 59 ASP H . 17149 2 274 . 2 1 65 65 ASP HA H 1 4.58 0.10 . 1 . . . . 59 ASP HA . 17149 2 275 . 2 1 65 65 ASP C C 13 175.07 0.10 . 1 . . . . 59 ASP C . 17149 2 276 . 2 1 65 65 ASP CA C 13 54.14 0.28 . 1 . . . . 59 ASP CA . 17149 2 277 . 2 1 65 65 ASP N N 15 122.63 1.56 . 1 . . . . 59 ASP N . 17149 2 stop_ save_