data_16643 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16643 _Entry.Title ; RDC refined high resolution structure of the third SH3 domain of CD2AP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-21 _Entry.Accession_date 2009-12-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jose-Luis 'Ortega Roldan' . . . 16643 2 Ana Azuaga . I. . 16643 3 Nico 'van Nuland' . A.J. . 16643 4 Martin Blackledge . . . 16643 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 . 'not applicable' 'not applicable' . 16643 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 16643 'SH3 domain' . 16643 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16643 RDCs 1 16643 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 16643 '15N chemical shifts' 61 16643 '1H chemical shifts' 224 16643 'residual dipolar couplings' 230 16643 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-07-01 2009-12-21 update BMRB 'update entry citation' 16643 1 . . 2011-05-04 2009-12-21 original author 'original release' 16643 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JTE 'Entry containing NOe constraints and initial coordinates refined in this study' 16643 PDB 2K9G 'SH3-C of CIN85' 16643 PDB 2KRO 'BMRB Entry Tracking System' 16643 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16643 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21519904 _Citation.Full_citation . _Citation.Title 'Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 50 _Citation.Journal_issue 2 _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 103 _Citation.Page_last 117 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jose L Ortega' Roldan . . . 16643 1 2 Martin Blackledge . . . 16643 1 3 Nico 'van Nuland' . A.J. . 16643 1 4 Ana Azuaga . I. . 16643 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD2AP 16643 1 'SH3 domain' 16643 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16643 _Assembly.ID 1 _Assembly.Name 'CD2AP SH3-C monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CD2AP SH3-C monomer' 1 $SH3-C A . yes native no no . . . 16643 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2JTE . . . . . . 16643 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3-C _Entity.Sf_category entity _Entity.Sf_framecode SH3-C _Entity.Entry_ID 16643 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3-C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGAKEYCRTLFPYTGTNE DELTFREGEIIHLISKETGE AGWWKGELNGKEGVFPDNFA VQIS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7148.993 _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 BMRB 15407 . SH3-C . . . . . 100.00 64 100.00 100.00 2.30e-38 . . . . 16643 1 2 no PDB 2JTE . "Third Sh3 Domain Of Cd2ap" . . . . . 100.00 64 100.00 100.00 2.30e-38 . . . . 16643 1 3 no PDB 2KRO . "Rdc Refined High Resolution Structure Of The Third Sh3 Domain Of Cd2ap" . . . . . 100.00 64 100.00 100.00 2.30e-38 . . . . 16643 1 4 no PDB 2LZ6 . "Distinct Ubiquitin Binding Modes Exhibited By Sh3 Domains: Molecular Determinants And Functional Implications" . . . . . 93.75 60 100.00 100.00 2.36e-35 . . . . 16643 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 . GLY . 16643 1 2 . ALA . 16643 1 3 . MET . 16643 1 4 . GLY . 16643 1 5 . ALA . 16643 1 6 . LYS . 16643 1 7 . GLU . 16643 1 8 . TYR . 16643 1 9 . CYS . 16643 1 10 . ARG . 16643 1 11 . THR . 16643 1 12 . LEU . 16643 1 13 . PHE . 16643 1 14 . PRO . 16643 1 15 . TYR . 16643 1 16 . THR . 16643 1 17 . GLY . 16643 1 18 . THR . 16643 1 19 . ASN . 16643 1 20 . GLU . 16643 1 21 . ASP . 16643 1 22 . GLU . 16643 1 23 . LEU . 16643 1 24 . THR . 16643 1 25 . PHE . 16643 1 26 . ARG . 16643 1 27 . GLU . 16643 1 28 . GLY . 16643 1 29 . GLU . 16643 1 30 . ILE . 16643 1 31 . ILE . 16643 1 32 . HIS . 16643 1 33 . LEU . 16643 1 34 . ILE . 16643 1 35 . SER . 16643 1 36 . LYS . 16643 1 37 . GLU . 16643 1 38 . THR . 16643 1 39 . GLY . 16643 1 40 . GLU . 16643 1 41 . ALA . 16643 1 42 . GLY . 16643 1 43 . TRP . 16643 1 44 . TRP . 16643 1 45 . LYS . 16643 1 46 . GLY . 16643 1 47 . GLU . 16643 1 48 . LEU . 16643 1 49 . ASN . 16643 1 50 . GLY . 16643 1 51 . LYS . 16643 1 52 . GLU . 16643 1 53 . GLY . 16643 1 54 . VAL . 16643 1 55 . PHE . 16643 1 56 . PRO . 16643 1 57 . ASP . 16643 1 58 . ASN . 16643 1 59 . PHE . 16643 1 60 . ALA . 16643 1 61 . VAL . 16643 1 62 . GLN . 16643 1 63 . ILE . 16643 1 64 . SER . 16643 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 16643 1 . ALA 2 2 16643 1 . MET 3 3 16643 1 . GLY 4 4 16643 1 . ALA 5 5 16643 1 . LYS 6 6 16643 1 . GLU 7 7 16643 1 . TYR 8 8 16643 1 . CYS 9 9 16643 1 . ARG 10 10 16643 1 . THR 11 11 16643 1 . LEU 12 12 16643 1 . PHE 13 13 16643 1 . PRO 14 14 16643 1 . TYR 15 15 16643 1 . THR 16 16 16643 1 . GLY 17 17 16643 1 . THR 18 18 16643 1 . ASN 19 19 16643 1 . GLU 20 20 16643 1 . ASP 21 21 16643 1 . GLU 22 22 16643 1 . LEU 23 23 16643 1 . THR 24 24 16643 1 . PHE 25 25 16643 1 . ARG 26 26 16643 1 . GLU 27 27 16643 1 . GLY 28 28 16643 1 . GLU 29 29 16643 1 . ILE 30 30 16643 1 . ILE 31 31 16643 1 . HIS 32 32 16643 1 . LEU 33 33 16643 1 . ILE 34 34 16643 1 . SER 35 35 16643 1 . LYS 36 36 16643 1 . GLU 37 37 16643 1 . THR 38 38 16643 1 . GLY 39 39 16643 1 . GLU 40 40 16643 1 . ALA 41 41 16643 1 . GLY 42 42 16643 1 . TRP 43 43 16643 1 . TRP 44 44 16643 1 . LYS 45 45 16643 1 . GLY 46 46 16643 1 . GLU 47 47 16643 1 . LEU 48 48 16643 1 . ASN 49 49 16643 1 . GLY 50 50 16643 1 . LYS 51 51 16643 1 . GLU 52 52 16643 1 . GLY 53 53 16643 1 . VAL 54 54 16643 1 . PHE 55 55 16643 1 . PRO 56 56 16643 1 . ASP 57 57 16643 1 . ASN 58 58 16643 1 . PHE 59 59 16643 1 . ALA 60 60 16643 1 . VAL 61 61 16643 1 . GLN 62 62 16643 1 . ILE 63 63 16643 1 . SER 64 64 16643 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 16643 _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 $SH3-C . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16643 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 16643 _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 $SH3-C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM-11 . . . . . . 16643 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16643 _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 SH3-C '[U-98% 13C; U-98% 15N]' . . 1 $SH3-C . . 1 . . mM . . . . 16643 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16643 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Partially aligned in a mixture of 5% Penta-ethyleneglycol monododecyl ether and hexanol. NaPi 50mM. DTT 1mM. pH 6.0' _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 SH3-C '[U-98% 13C; U-98% 15N]' . . . . . . 0.6-0.8 . . mM . . . . 16643 2 2 'PEME:hexanol mixture' 'natural abundance' . . . . . . 5 . . % . . . . 16643 2 3 NaPi 'natural abundance' . . . . . . 50 . . mM . . . . 16643 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16643 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16643 _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' 0 . mM 16643 1 pH 6.0 . pH 16643 1 pressure 1 . atm 16643 1 temperature 298 . K 16643 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16643 _Software.ID 1 _Software.Name CNS _Software.Version 'SCULPTOR-CNS 1.2' _Software.Details 'RDC refinement using SCULPTOR' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16643 1 'Hus, Marion and Blackledge' . . 16643 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16643 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16643 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16643 _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 'Uniform NMR System' . 600 . . . 16643 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 16643 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 6 '3D HNCO JNH' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 7 '3D HNCO JHNC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 8 '3D HNCO JCC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 1 9 '3D HN(CO)CA JCaHa' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16643 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 16643 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16643 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16643 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16643 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16643 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16643 1 2 '3D CBCA(CO)NH' . . . 16643 1 3 '3D HNCACB' . . . 16643 1 4 '3D HNCO' . . . 16643 1 5 '3D HBHA(CO)NH' . . . 16643 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.8310 0.015 . 2 . . . . 1 GLY HA1 . 16643 1 2 . 1 1 1 1 GLY HA3 H 1 3.8310 0.015 . 2 . . . . 1 GLY HA2 . 16643 1 3 . 1 1 2 2 ALA H H 1 8.6490 0.015 . 1 . . . . 2 ALA HN . 16643 1 4 . 1 1 2 2 ALA HA H 1 4.3450 0.015 . 1 . . . . 2 ALA HA . 16643 1 5 . 1 1 2 2 ALA HB1 H 1 1.3800 0.015 . 1 . . . . 2 ALA HB1 . 16643 1 6 . 1 1 2 2 ALA HB2 H 1 1.3800 0.015 . 1 . . . . 2 ALA HB1 . 16643 1 7 . 1 1 2 2 ALA HB3 H 1 1.3800 0.015 . 1 . . . . 2 ALA HB1 . 16643 1 8 . 1 1 2 2 ALA CA C 13 52.5600 0.05 . 1 . . . . 2 ALA CA . 16643 1 9 . 1 1 2 2 ALA CB C 13 19.4100 0.05 . 1 . . . . 2 ALA CB . 16643 1 10 . 1 1 2 2 ALA N N 15 123.8880 0.05 . 1 . . . . 2 ALA N . 16643 1 11 . 1 1 3 3 MET H H 1 8.5660 0.015 . 1 . . . . 3 MET HN . 16643 1 12 . 1 1 3 3 MET HA H 1 4.4450 0.015 . 1 . . . . 3 MET HA . 16643 1 13 . 1 1 3 3 MET HB2 H 1 2.0550 0.015 . 2 . . . . 3 MET HB1 . 16643 1 14 . 1 1 3 3 MET HB3 H 1 2.0550 0.015 . 2 . . . . 3 MET HB2 . 16643 1 15 . 1 1 3 3 MET CA C 13 55.6580 0.05 . 1 . . . . 3 MET CA . 16643 1 16 . 1 1 3 3 MET CB C 13 32.7110 0.05 . 1 . . . . 3 MET CB . 16643 1 17 . 1 1 3 3 MET N N 15 120.1420 0.05 . 1 . . . . 3 MET N . 16643 1 18 . 1 1 4 4 GLY H H 1 8.5170 0.015 . 1 . . . . 4 GLY HN . 16643 1 19 . 1 1 4 4 GLY HA2 H 1 3.9480 0.015 . 2 . . . . 4 GLY HA1 . 16643 1 20 . 1 1 4 4 GLY HA3 H 1 3.9480 0.015 . 2 . . . . 4 GLY HA2 . 16643 1 21 . 1 1 4 4 GLY CA C 13 45.2070 0.05 . 1 . . . . 4 GLY CA . 16643 1 22 . 1 1 4 4 GLY N N 15 110.8650 0.05 . 1 . . . . 4 GLY N . 16643 1 23 . 1 1 5 5 ALA H H 1 8.1250 0.015 . 1 . . . . 5 ALA HN . 16643 1 24 . 1 1 5 5 ALA HA H 1 4.3320 0.015 . 1 . . . . 5 ALA HA . 16643 1 25 . 1 1 5 5 ALA HB1 H 1 1.3890 0.015 . 1 . . . . 5 ALA HB1 . 16643 1 26 . 1 1 5 5 ALA HB2 H 1 1.3890 0.015 . 1 . . . . 5 ALA HB1 . 16643 1 27 . 1 1 5 5 ALA HB3 H 1 1.3890 0.015 . 1 . . . . 5 ALA HB1 . 16643 1 28 . 1 1 5 5 ALA CA C 13 52.4710 0.05 . 1 . . . . 5 ALA CA . 16643 1 29 . 1 1 5 5 ALA CB C 13 19.5530 0.05 . 1 . . . . 5 ALA CB . 16643 1 30 . 1 1 5 5 ALA N N 15 123.5690 0.05 . 1 . . . . 5 ALA N . 16643 1 31 . 1 1 6 6 LYS H H 1 8.3800 0.015 . 1 . . . . 6 LYS HN . 16643 1 32 . 1 1 6 6 LYS HA H 1 4.2880 0.015 . 1 . . . . 6 LYS HA . 16643 1 33 . 1 1 6 6 LYS HB2 H 1 1.6610 0.015 . 2 . . . . 6 LYS HB1 . 16643 1 34 . 1 1 6 6 LYS HB3 H 1 1.4740 0.015 . 2 . . . . 6 LYS HB2 . 16643 1 35 . 1 1 6 6 LYS CA C 13 56.2250 0.05 . 1 . . . . 6 LYS CA . 16643 1 36 . 1 1 6 6 LYS CB C 13 33.5900 0.05 . 1 . . . . 6 LYS CB . 16643 1 37 . 1 1 6 6 LYS N N 15 121.1970 0.05 . 1 . . . . 6 LYS N . 16643 1 38 . 1 1 7 7 GLU H H 1 8.5770 0.015 . 1 . . . . 7 GLU HN . 16643 1 39 . 1 1 7 7 GLU HA H 1 4.5700 0.015 . 1 . . . . 7 GLU HA . 16643 1 40 . 1 1 7 7 GLU HB2 H 1 1.9130 0.015 . 2 . . . . 7 GLU HB1 . 16643 1 41 . 1 1 7 7 GLU HB3 H 1 1.9130 0.015 . 2 . . . . 7 GLU HB2 . 16643 1 42 . 1 1 7 7 GLU CA C 13 55.5820 0.05 . 1 . . . . 7 GLU CA . 16643 1 43 . 1 1 7 7 GLU CB C 13 31.7840 0.05 . 1 . . . . 7 GLU CB . 16643 1 44 . 1 1 7 7 GLU N N 15 121.3010 0.05 . 1 . . . . 7 GLU N . 16643 1 45 . 1 1 8 8 TYR H H 1 8.7810 0.015 . 1 . . . . 8 TYR HN . 16643 1 46 . 1 1 8 8 TYR HA H 1 5.5850 0.015 . 1 . . . . 8 TYR HA . 16643 1 47 . 1 1 8 8 TYR HB2 H 1 2.9130 0.015 . 2 . . . . 8 TYR HB1 . 16643 1 48 . 1 1 8 8 TYR HB3 H 1 2.6760 0.015 . 2 . . . . 8 TYR HB2 . 16643 1 49 . 1 1 8 8 TYR CA C 13 56.9510 0.05 . 1 . . . . 8 TYR CA . 16643 1 50 . 1 1 8 8 TYR CB C 13 43.0580 0.05 . 1 . . . . 8 TYR CB . 16643 1 51 . 1 1 8 8 TYR N N 15 119.2880 0.05 . 1 . . . . 8 TYR N . 16643 1 52 . 1 1 9 9 CYS H H 1 9.4370 0.015 . 1 . . . . 9 CYS HN . 16643 1 53 . 1 1 9 9 CYS HA H 1 5.5870 0.015 . 1 . . . . 9 CYS HA . 16643 1 54 . 1 1 9 9 CYS HB2 H 1 2.7420 0.015 . 2 . . . . 9 CYS HB1 . 16643 1 55 . 1 1 9 9 CYS HB3 H 1 2.7420 0.015 . 2 . . . . 9 CYS HB2 . 16643 1 56 . 1 1 9 9 CYS CA C 13 55.5140 0.05 . 1 . . . . 9 CYS CA . 16643 1 57 . 1 1 9 9 CYS CB C 13 32.6290 0.05 . 1 . . . . 9 CYS CB . 16643 1 58 . 1 1 9 9 CYS N N 15 115.1680 0.05 . 1 . . . . 9 CYS N . 16643 1 59 . 1 1 10 10 ARG H H 1 9.0990 0.015 . 1 . . . . 10 ARG HN . 16643 1 60 . 1 1 10 10 ARG HA H 1 5.4510 0.015 . 1 . . . . 10 ARG HA . 16643 1 61 . 1 1 10 10 ARG HB2 H 1 1.6330 0.015 . 2 . . . . 10 ARG HB1 . 16643 1 62 . 1 1 10 10 ARG HB3 H 1 1.4760 0.015 . 2 . . . . 10 ARG HB2 . 16643 1 63 . 1 1 10 10 ARG CA C 13 53.4700 0.05 . 1 . . . . 10 ARG CA . 16643 1 64 . 1 1 10 10 ARG CB C 13 33.4180 0.05 . 1 . . . . 10 ARG CB . 16643 1 65 . 1 1 10 10 ARG N N 15 122.5770 0.05 . 1 . . . . 10 ARG N . 16643 1 66 . 1 1 11 11 THR H H 1 9.1370 0.015 . 1 . . . . 11 THR HN . 16643 1 67 . 1 1 11 11 THR HA H 1 4.4270 0.015 . 1 . . . . 11 THR HA . 16643 1 68 . 1 1 11 11 THR CA C 13 61.4210 0.05 . 1 . . . . 11 THR CA . 16643 1 69 . 1 1 11 11 THR CB C 13 69.6310 0.05 . 1 . . . . 11 THR CB . 16643 1 70 . 1 1 11 11 THR N N 15 117.9920 0.05 . 1 . . . . 11 THR N . 16643 1 71 . 1 1 12 12 LEU H H 1 9.2620 0.015 . 1 . . . . 12 LEU HN . 16643 1 72 . 1 1 12 12 LEU HA H 1 4.0840 0.015 . 1 . . . . 12 LEU HA . 16643 1 73 . 1 1 12 12 LEU HB2 H 1 0.8970 0.015 . 2 . . . . 12 LEU HB1 . 16643 1 74 . 1 1 12 12 LEU HB3 H 1 0.6070 0.015 . 2 . . . . 12 LEU HB2 . 16643 1 75 . 1 1 12 12 LEU CA C 13 55.3130 0.05 . 1 . . . . 12 LEU CA . 16643 1 76 . 1 1 12 12 LEU CB C 13 44.7040 0.05 . 1 . . . . 12 LEU CB . 16643 1 77 . 1 1 12 12 LEU N N 15 124.7040 0.05 . 1 . . . . 12 LEU N . 16643 1 78 . 1 1 13 13 PHE H H 1 7.4540 0.015 . 1 . . . . 13 PHE HN . 16643 1 79 . 1 1 13 13 PHE CA C 13 53.4570 0.05 . 1 . . . . 13 PHE CA . 16643 1 80 . 1 1 13 13 PHE CB C 13 41.9040 0.05 . 1 . . . . 13 PHE CB . 16643 1 81 . 1 1 13 13 PHE N N 15 114.8980 0.05 . 1 . . . . 13 PHE N . 16643 1 82 . 1 1 14 14 PRO HA H 1 4.7540 0.015 . 1 . . . . 14 PRO HA . 16643 1 83 . 1 1 14 14 PRO HB2 H 1 2.3840 0.015 . 2 . . . . 14 PRO HB1 . 16643 1 84 . 1 1 14 14 PRO HB3 H 1 2.0990 0.015 . 2 . . . . 14 PRO HB2 . 16643 1 85 . 1 1 14 14 PRO CA C 13 62.4420 0.05 . 1 . . . . 14 PRO CA . 16643 1 86 . 1 1 14 14 PRO CB C 13 32.6680 0.05 . 1 . . . . 14 PRO CB . 16643 1 87 . 1 1 15 15 TYR H H 1 8.2110 0.015 . 1 . . . . 15 TYR HN . 16643 1 88 . 1 1 15 15 TYR HA H 1 4.4090 0.015 . 1 . . . . 15 TYR HA . 16643 1 89 . 1 1 15 15 TYR HB2 H 1 2.4490 0.015 . 2 . . . . 15 TYR HB1 . 16643 1 90 . 1 1 15 15 TYR HB3 H 1 1.1860 0.015 . 2 . . . . 15 TYR HB2 . 16643 1 91 . 1 1 15 15 TYR CA C 13 58.4220 0.05 . 1 . . . . 15 TYR CA . 16643 1 92 . 1 1 15 15 TYR CB C 13 42.9230 0.05 . 1 . . . . 15 TYR CB . 16643 1 93 . 1 1 15 15 TYR N N 15 121.1420 0.05 . 1 . . . . 15 TYR N . 16643 1 94 . 1 1 16 16 THR H H 1 7.4260 0.015 . 1 . . . . 16 THR HN . 16643 1 95 . 1 1 16 16 THR HA H 1 4.1870 0.015 . 1 . . . . 16 THR HA . 16643 1 96 . 1 1 16 16 THR HB H 1 3.6420 0.015 . 1 . . . . 16 THR HB . 16643 1 97 . 1 1 16 16 THR CA C 13 60.9590 0.05 . 1 . . . . 16 THR CA . 16643 1 98 . 1 1 16 16 THR CB C 13 69.3780 0.05 . 1 . . . . 16 THR CB . 16643 1 99 . 1 1 16 16 THR N N 15 123.8870 0.05 . 1 . . . . 16 THR N . 16643 1 100 . 1 1 17 17 GLY H H 1 8.2560 0.015 . 1 . . . . 17 GLY HN . 16643 1 101 . 1 1 17 17 GLY HA2 H 1 4.1370 0.015 . 2 . . . . 17 GLY HA1 . 16643 1 102 . 1 1 17 17 GLY HA3 H 1 3.4540 0.015 . 2 . . . . 17 GLY HA2 . 16643 1 103 . 1 1 17 17 GLY CA C 13 46.3580 0.05 . 1 . . . . 17 GLY CA . 16643 1 104 . 1 1 17 17 GLY N N 15 115.1920 0.05 . 1 . . . . 17 GLY N . 16643 1 105 . 1 1 18 18 THR H H 1 9.0260 0.015 . 1 . . . . 18 THR HN . 16643 1 106 . 1 1 18 18 THR HA H 1 4.2170 0.015 . 1 . . . . 18 THR HA . 16643 1 107 . 1 1 18 18 THR CA C 13 62.6700 0.05 . 1 . . . . 18 THR CA . 16643 1 108 . 1 1 18 18 THR CB C 13 69.8800 0.05 . 1 . . . . 18 THR CB . 16643 1 109 . 1 1 18 18 THR N N 15 115.3880 0.05 . 1 . . . . 18 THR N . 16643 1 110 . 1 1 19 19 ASN H H 1 7.6150 0.015 . 1 . . . . 19 ASN HN . 16643 1 111 . 1 1 19 19 ASN HA H 1 4.7160 0.015 . 1 . . . . 19 ASN HA . 16643 1 112 . 1 1 19 19 ASN HB2 H 1 2.9150 0.015 . 2 . . . . 19 ASN HB1 . 16643 1 113 . 1 1 19 19 ASN HB3 H 1 2.9150 0.015 . 2 . . . . 19 ASN HB2 . 16643 1 114 . 1 1 19 19 ASN CA C 13 52.2140 0.05 . 1 . . . . 19 ASN CA . 16643 1 115 . 1 1 19 19 ASN CB C 13 40.2590 0.05 . 1 . . . . 19 ASN CB . 16643 1 116 . 1 1 19 19 ASN N N 15 115.9150 0.05 . 1 . . . . 19 ASN N . 16643 1 117 . 1 1 20 20 GLU H H 1 8.9220 0.015 . 1 . . . . 20 GLU HN . 16643 1 118 . 1 1 20 20 GLU HA H 1 4.1760 0.015 . 1 . . . . 20 GLU HA . 16643 1 119 . 1 1 20 20 GLU HB2 H 1 2.1460 0.015 . 2 . . . . 20 GLU HB1 . 16643 1 120 . 1 1 20 20 GLU HB3 H 1 2.0660 0.015 . 2 . . . . 20 GLU HB2 . 16643 1 121 . 1 1 20 20 GLU CA C 13 58.7040 0.05 . 1 . . . . 20 GLU CA . 16643 1 122 . 1 1 20 20 GLU CB C 13 29.5430 0.05 . 1 . . . . 20 GLU CB . 16643 1 123 . 1 1 20 20 GLU N N 15 118.0720 0.05 . 1 . . . . 20 GLU N . 16643 1 124 . 1 1 21 21 ASP H H 1 8.4860 0.015 . 1 . . . . 21 ASP HN . 16643 1 125 . 1 1 21 21 ASP HA H 1 4.8120 0.015 . 1 . . . . 21 ASP HA . 16643 1 126 . 1 1 21 21 ASP HB2 H 1 2.7850 0.015 . 2 . . . . 21 ASP HB1 . 16643 1 127 . 1 1 21 21 ASP HB3 H 1 2.7850 0.015 . 2 . . . . 21 ASP HB2 . 16643 1 128 . 1 1 21 21 ASP CA C 13 54.7520 0.05 . 1 . . . . 21 ASP CA . 16643 1 129 . 1 1 21 21 ASP CB C 13 40.8290 0.05 . 1 . . . . 21 ASP CB . 16643 1 130 . 1 1 21 21 ASP N N 15 117.7660 0.05 . 1 . . . . 21 ASP N . 16643 1 131 . 1 1 22 22 GLU H H 1 7.5670 0.015 . 1 . . . . 22 GLU HN . 16643 1 132 . 1 1 22 22 GLU HA H 1 5.2110 0.015 . 1 . . . . 22 GLU HA . 16643 1 133 . 1 1 22 22 GLU HB2 H 1 2.6440 0.015 . 2 . . . . 22 GLU HB1 . 16643 1 134 . 1 1 22 22 GLU HB3 H 1 2.0550 0.015 . 2 . . . . 22 GLU HB2 . 16643 1 135 . 1 1 22 22 GLU CA C 13 54.8920 0.05 . 1 . . . . 22 GLU CA . 16643 1 136 . 1 1 22 22 GLU CB C 13 33.2990 0.05 . 1 . . . . 22 GLU CB . 16643 1 137 . 1 1 22 22 GLU N N 15 118.9110 0.05 . 1 . . . . 22 GLU N . 16643 1 138 . 1 1 23 23 LEU H H 1 8.5280 0.015 . 1 . . . . 23 LEU HN . 16643 1 139 . 1 1 23 23 LEU HA H 1 4.4940 0.015 . 1 . . . . 23 LEU HA . 16643 1 140 . 1 1 23 23 LEU HB2 H 1 1.6480 0.015 . 2 . . . . 23 LEU HB1 . 16643 1 141 . 1 1 23 23 LEU HB3 H 1 1.6480 0.015 . 2 . . . . 23 LEU HB2 . 16643 1 142 . 1 1 23 23 LEU CA C 13 54.6060 0.05 . 1 . . . . 23 LEU CA . 16643 1 143 . 1 1 23 23 LEU CB C 13 44.9300 0.05 . 1 . . . . 23 LEU CB . 16643 1 144 . 1 1 23 23 LEU N N 15 121.9030 0.05 . 1 . . . . 23 LEU N . 16643 1 145 . 1 1 24 24 THR H H 1 7.4330 0.015 . 1 . . . . 24 THR HN . 16643 1 146 . 1 1 24 24 THR HA H 1 4.7150 0.015 . 1 . . . . 24 THR HA . 16643 1 147 . 1 1 24 24 THR HB H 1 3.9300 0.015 . 1 . . . . 24 THR HB . 16643 1 148 . 1 1 24 24 THR CA C 13 61.5390 0.05 . 1 . . . . 24 THR CA . 16643 1 149 . 1 1 24 24 THR CB C 13 72.1840 0.05 . 1 . . . . 24 THR CB . 16643 1 150 . 1 1 24 24 THR N N 15 113.4450 0.05 . 1 . . . . 24 THR N . 16643 1 151 . 1 1 25 25 PHE H H 1 8.7920 0.015 . 1 . . . . 25 PHE HN . 16643 1 152 . 1 1 25 25 PHE HA H 1 5.0670 0.015 . 1 . . . . 25 PHE HA . 16643 1 153 . 1 1 25 25 PHE HB2 H 1 3.3470 0.015 . 2 . . . . 25 PHE HB1 . 16643 1 154 . 1 1 25 25 PHE HB3 H 1 3.1390 0.015 . 2 . . . . 25 PHE HB2 . 16643 1 155 . 1 1 25 25 PHE CA C 13 55.1690 0.05 . 1 . . . . 25 PHE CA . 16643 1 156 . 1 1 25 25 PHE CB C 13 40.4690 0.05 . 1 . . . . 25 PHE CB . 16643 1 157 . 1 1 25 25 PHE N N 15 119.9970 0.05 . 1 . . . . 25 PHE N . 16643 1 158 . 1 1 26 26 ARG H H 1 9.6470 0.015 . 1 . . . . 26 ARG HN . 16643 1 159 . 1 1 26 26 ARG HA H 1 4.6630 0.015 . 1 . . . . 26 ARG HA . 16643 1 160 . 1 1 26 26 ARG HB2 H 1 2.0590 0.015 . 2 . . . . 26 ARG HB1 . 16643 1 161 . 1 1 26 26 ARG HB3 H 1 1.8400 0.015 . 2 . . . . 26 ARG HB2 . 16643 1 162 . 1 1 26 26 ARG CA C 13 54.2900 0.05 . 1 . . . . 26 ARG CA . 16643 1 163 . 1 1 26 26 ARG CB C 13 31.6070 0.05 . 1 . . . . 26 ARG CB . 16643 1 164 . 1 1 26 26 ARG N N 15 121.1910 0.05 . 1 . . . . 26 ARG N . 16643 1 165 . 1 1 27 27 GLU H H 1 9.3390 0.015 . 1 . . . . 27 GLU HN . 16643 1 166 . 1 1 27 27 GLU HA H 1 3.6850 0.015 . 1 . . . . 27 GLU HA . 16643 1 167 . 1 1 27 27 GLU HB2 H 1 1.8120 0.015 . 2 . . . . 27 GLU HB1 . 16643 1 168 . 1 1 27 27 GLU HB3 H 1 1.6580 0.015 . 2 . . . . 27 GLU HB2 . 16643 1 169 . 1 1 27 27 GLU CA C 13 57.7820 0.05 . 1 . . . . 27 GLU CA . 16643 1 170 . 1 1 27 27 GLU CB C 13 29.4500 0.05 . 1 . . . . 27 GLU CB . 16643 1 171 . 1 1 27 27 GLU N N 15 121.5950 0.05 . 1 . . . . 27 GLU N . 16643 1 172 . 1 1 28 28 GLY H H 1 8.1540 0.015 . 1 . . . . 28 GLY HN . 16643 1 173 . 1 1 28 28 GLY HA2 H 1 4.0450 0.015 . 2 . . . . 28 GLY HA1 . 16643 1 174 . 1 1 28 28 GLY HA3 H 1 3.4820 0.015 . 2 . . . . 28 GLY HA2 . 16643 1 175 . 1 1 28 28 GLY CA C 13 45.9540 0.05 . 1 . . . . 28 GLY CA . 16643 1 176 . 1 1 28 28 GLY N N 15 112.8940 0.05 . 1 . . . . 28 GLY N . 16643 1 177 . 1 1 29 29 GLU H H 1 8.0010 0.015 . 1 . . . . 29 GLU HN . 16643 1 178 . 1 1 29 29 GLU HA H 1 4.4320 0.015 . 1 . . . . 29 GLU HA . 16643 1 179 . 1 1 29 29 GLU HB2 H 1 1.9630 0.015 . 2 . . . . 29 GLU HB1 . 16643 1 180 . 1 1 29 29 GLU HB3 H 1 1.7490 0.015 . 2 . . . . 29 GLU HB2 . 16643 1 181 . 1 1 29 29 GLU CA C 13 56.6370 0.05 . 1 . . . . 29 GLU CA . 16643 1 182 . 1 1 29 29 GLU CB C 13 31.2270 0.05 . 1 . . . . 29 GLU CB . 16643 1 183 . 1 1 29 29 GLU N N 15 120.4380 0.05 . 1 . . . . 29 GLU N . 16643 1 184 . 1 1 30 30 ILE H H 1 8.4390 0.015 . 1 . . . . 30 ILE HN . 16643 1 185 . 1 1 30 30 ILE HA H 1 4.9130 0.015 . 1 . . . . 30 ILE HA . 16643 1 186 . 1 1 30 30 ILE HB H 1 1.8650 0.015 . 1 . . . . 30 ILE HB . 16643 1 187 . 1 1 30 30 ILE CA C 13 59.0640 0.05 . 1 . . . . 30 ILE CA . 16643 1 188 . 1 1 30 30 ILE CB C 13 37.1210 0.05 . 1 . . . . 30 ILE CB . 16643 1 189 . 1 1 30 30 ILE N N 15 121.1900 0.05 . 1 . . . . 30 ILE N . 16643 1 190 . 1 1 31 31 ILE H H 1 9.0090 0.015 . 1 . . . . 31 ILE HN . 16643 1 191 . 1 1 31 31 ILE HA H 1 4.2360 0.015 . 1 . . . . 31 ILE HA . 16643 1 192 . 1 1 31 31 ILE HB H 1 1.5160 0.015 . 1 . . . . 31 ILE HB . 16643 1 193 . 1 1 31 31 ILE CA C 13 59.9290 0.05 . 1 . . . . 31 ILE CA . 16643 1 194 . 1 1 31 31 ILE CB C 13 41.3650 0.05 . 1 . . . . 31 ILE CB . 16643 1 195 . 1 1 31 31 ILE N N 15 127.5040 0.05 . 1 . . . . 31 ILE N . 16643 1 196 . 1 1 32 32 HIS H H 1 8.5330 0.015 . 1 . . . . 32 HIS HN . 16643 1 197 . 1 1 32 32 HIS HA H 1 4.8160 0.015 . 1 . . . . 32 HIS HA . 16643 1 198 . 1 1 32 32 HIS HB2 H 1 3.5370 0.015 . 2 . . . . 32 HIS HB1 . 16643 1 199 . 1 1 32 32 HIS HB3 H 1 3.3080 0.015 . 2 . . . . 32 HIS HB2 . 16643 1 200 . 1 1 32 32 HIS CA C 13 53.7240 0.05 . 1 . . . . 32 HIS CA . 16643 1 201 . 1 1 32 32 HIS CB C 13 28.9900 0.05 . 1 . . . . 32 HIS CB . 16643 1 202 . 1 1 32 32 HIS N N 15 125.9530 0.05 . 1 . . . . 32 HIS N . 16643 1 203 . 1 1 33 33 LEU H H 1 8.7790 0.015 . 1 . . . . 33 LEU HN . 16643 1 204 . 1 1 33 33 LEU HA H 1 4.1040 0.015 . 1 . . . . 33 LEU HA . 16643 1 205 . 1 1 33 33 LEU HB2 H 1 1.4030 0.015 . 2 . . . . 33 LEU HB1 . 16643 1 206 . 1 1 33 33 LEU HB3 H 1 1.1510 0.015 . 2 . . . . 33 LEU HB2 . 16643 1 207 . 1 1 33 33 LEU CA C 13 55.6790 0.05 . 1 . . . . 33 LEU CA . 16643 1 208 . 1 1 33 33 LEU CB C 13 43.0310 0.05 . 1 . . . . 33 LEU CB . 16643 1 209 . 1 1 33 33 LEU N N 15 133.7920 0.05 . 1 . . . . 33 LEU N . 16643 1 210 . 1 1 34 34 ILE H H 1 8.7580 0.015 . 1 . . . . 34 ILE HN . 16643 1 211 . 1 1 34 34 ILE HA H 1 3.7970 0.015 . 1 . . . . 34 ILE HA . 16643 1 212 . 1 1 34 34 ILE HB H 1 1.1860 0.015 . 1 . . . . 34 ILE HB . 16643 1 213 . 1 1 34 34 ILE CA C 13 62.0230 0.05 . 1 . . . . 34 ILE CA . 16643 1 214 . 1 1 34 34 ILE CB C 13 39.1130 0.05 . 1 . . . . 34 ILE CB . 16643 1 215 . 1 1 34 34 ILE N N 15 126.7010 0.05 . 1 . . . . 34 ILE N . 16643 1 216 . 1 1 35 35 SER H H 1 7.6630 0.015 . 1 . . . . 35 SER HN . 16643 1 217 . 1 1 35 35 SER HA H 1 4.3840 0.015 . 1 . . . . 35 SER HA . 16643 1 218 . 1 1 35 35 SER HB2 H 1 3.8910 0.015 . 2 . . . . 35 SER HB1 . 16643 1 219 . 1 1 35 35 SER HB3 H 1 3.3080 0.015 . 2 . . . . 35 SER HB2 . 16643 1 220 . 1 1 35 35 SER CA C 13 57.5770 0.05 . 1 . . . . 35 SER CA . 16643 1 221 . 1 1 35 35 SER CB C 13 64.9680 0.05 . 1 . . . . 35 SER CB . 16643 1 222 . 1 1 35 35 SER N N 15 109.5910 0.05 . 1 . . . . 35 SER N . 16643 1 223 . 1 1 36 36 LYS H H 1 8.7370 0.015 . 1 . . . . 36 LYS HN . 16643 1 224 . 1 1 36 36 LYS HA H 1 4.1900 0.015 . 1 . . . . 36 LYS HA . 16643 1 225 . 1 1 36 36 LYS HB2 H 1 1.8000 0.015 . 2 . . . . 36 LYS HB1 . 16643 1 226 . 1 1 36 36 LYS HB3 H 1 1.3550 0.015 . 2 . . . . 36 LYS HB2 . 16643 1 227 . 1 1 36 36 LYS CA C 13 56.3270 0.05 . 1 . . . . 36 LYS CA . 16643 1 228 . 1 1 36 36 LYS CB C 13 32.9620 0.05 . 1 . . . . 36 LYS CB . 16643 1 229 . 1 1 36 36 LYS N N 15 124.9790 0.05 . 1 . . . . 36 LYS N . 16643 1 230 . 1 1 37 37 GLU H H 1 8.2860 0.015 . 1 . . . . 37 GLU HN . 16643 1 231 . 1 1 37 37 GLU HA H 1 4.8130 0.015 . 1 . . . . 37 GLU HA . 16643 1 232 . 1 1 37 37 GLU HB2 H 1 1.9770 0.015 . 2 . . . . 37 GLU HB1 . 16643 1 233 . 1 1 37 37 GLU HB3 H 1 1.8400 0.015 . 2 . . . . 37 GLU HB2 . 16643 1 234 . 1 1 37 37 GLU CA C 13 55.0960 0.05 . 1 . . . . 37 GLU CA . 16643 1 235 . 1 1 37 37 GLU CB C 13 30.4150 0.05 . 1 . . . . 37 GLU CB . 16643 1 236 . 1 1 37 37 GLU N N 15 120.3770 0.05 . 1 . . . . 37 GLU N . 16643 1 237 . 1 1 38 38 THR H H 1 8.9550 0.015 . 1 . . . . 38 THR HN . 16643 1 238 . 1 1 38 38 THR HA H 1 4.3990 0.015 . 1 . . . . 38 THR HA . 16643 1 239 . 1 1 38 38 THR CA C 13 61.3020 0.05 . 1 . . . . 38 THR CA . 16643 1 240 . 1 1 38 38 THR CB C 13 70.4340 0.05 . 1 . . . . 38 THR CB . 16643 1 241 . 1 1 38 38 THR N N 15 114.4830 0.05 . 1 . . . . 38 THR N . 16643 1 242 . 1 1 39 39 GLY H H 1 8.6120 0.015 . 1 . . . . 39 GLY HN . 16643 1 243 . 1 1 39 39 GLY HA2 H 1 4.3010 0.015 . 2 . . . . 39 GLY HA1 . 16643 1 244 . 1 1 39 39 GLY HA3 H 1 3.6360 0.015 . 2 . . . . 39 GLY HA2 . 16643 1 245 . 1 1 39 39 GLY CA C 13 45.1510 0.05 . 1 . . . . 39 GLY CA . 16643 1 246 . 1 1 39 39 GLY N N 15 111.1410 0.05 . 1 . . . . 39 GLY N . 16643 1 247 . 1 1 40 40 GLU H H 1 7.5990 0.015 . 1 . . . . 40 GLU HN . 16643 1 248 . 1 1 40 40 GLU HA H 1 4.5580 0.015 . 1 . . . . 40 GLU HA . 16643 1 249 . 1 1 40 40 GLU HB2 H 1 1.8080 0.015 . 2 . . . . 40 GLU HB1 . 16643 1 250 . 1 1 40 40 GLU HB3 H 1 1.6420 0.015 . 2 . . . . 40 GLU HB2 . 16643 1 251 . 1 1 40 40 GLU CA C 13 54.5320 0.05 . 1 . . . . 40 GLU CA . 16643 1 252 . 1 1 40 40 GLU CB C 13 31.4080 0.05 . 1 . . . . 40 GLU CB . 16643 1 253 . 1 1 40 40 GLU N N 15 120.2450 0.05 . 1 . . . . 40 GLU N . 16643 1 254 . 1 1 41 41 ALA H H 1 8.7140 0.015 . 1 . . . . 41 ALA HN . 16643 1 255 . 1 1 41 41 ALA HA H 1 4.2900 0.015 . 1 . . . . 41 ALA HA . 16643 1 256 . 1 1 41 41 ALA HB1 H 1 1.4310 0.015 . 1 . . . . 41 ALA HB1 . 16643 1 257 . 1 1 41 41 ALA HB2 H 1 1.4310 0.015 . 1 . . . . 41 ALA HB1 . 16643 1 258 . 1 1 41 41 ALA HB3 H 1 1.4310 0.015 . 1 . . . . 41 ALA HB1 . 16643 1 259 . 1 1 41 41 ALA CA C 13 53.8300 0.05 . 1 . . . . 41 ALA CA . 16643 1 260 . 1 1 41 41 ALA CB C 13 18.2680 0.05 . 1 . . . . 41 ALA CB . 16643 1 261 . 1 1 41 41 ALA N N 15 129.5050 0.05 . 1 . . . . 41 ALA N . 16643 1 262 . 1 1 42 42 GLY H H 1 8.8700 0.015 . 1 . . . . 42 GLY HN . 16643 1 263 . 1 1 42 42 GLY HA2 H 1 4.0340 0.015 . 2 . . . . 42 GLY HA1 . 16643 1 264 . 1 1 42 42 GLY HA3 H 1 3.6300 0.015 . 2 . . . . 42 GLY HA2 . 16643 1 265 . 1 1 42 42 GLY CA C 13 45.1270 0.05 . 1 . . . . 42 GLY CA . 16643 1 266 . 1 1 42 42 GLY N N 15 109.3890 0.05 . 1 . . . . 42 GLY N . 16643 1 267 . 1 1 43 43 TRP H H 1 7.4340 0.015 . 1 . . . . 43 TRP HN . 16643 1 268 . 1 1 43 43 TRP HA H 1 4.7880 0.015 . 1 . . . . 43 TRP HA . 16643 1 269 . 1 1 43 43 TRP HB2 H 1 2.8620 0.015 . 2 . . . . 43 TRP HB1 . 16643 1 270 . 1 1 43 43 TRP HB3 H 1 2.8620 0.015 . 2 . . . . 43 TRP HB2 . 16643 1 271 . 1 1 43 43 TRP CA C 13 56.4570 0.05 . 1 . . . . 43 TRP CA . 16643 1 272 . 1 1 43 43 TRP CB C 13 31.3310 0.05 . 1 . . . . 43 TRP CB . 16643 1 273 . 1 1 43 43 TRP N N 15 119.9220 0.05 . 1 . . . . 43 TRP N . 16643 1 274 . 1 1 44 44 TRP H H 1 8.6630 0.015 . 1 . . . . 44 TRP HN . 16643 1 275 . 1 1 44 44 TRP HA H 1 5.0690 0.015 . 1 . . . . 44 TRP HA . 16643 1 276 . 1 1 44 44 TRP HB2 H 1 2.6370 0.015 . 2 . . . . 44 TRP HB1 . 16643 1 277 . 1 1 44 44 TRP HB3 H 1 1.8720 0.015 . 2 . . . . 44 TRP HB2 . 16643 1 278 . 1 1 44 44 TRP CA C 13 52.9150 0.05 . 1 . . . . 44 TRP CA . 16643 1 279 . 1 1 44 44 TRP CB C 13 33.7470 0.05 . 1 . . . . 44 TRP CB . 16643 1 280 . 1 1 44 44 TRP N N 15 123.5380 0.05 . 1 . . . . 44 TRP N . 16643 1 281 . 1 1 45 45 LYS H H 1 8.7640 0.015 . 1 . . . . 45 LYS HN . 16643 1 282 . 1 1 45 45 LYS HA H 1 5.2140 0.015 . 1 . . . . 45 LYS HA . 16643 1 283 . 1 1 45 45 LYS HB2 H 1 1.6880 0.015 . 2 . . . . 45 LYS HB1 . 16643 1 284 . 1 1 45 45 LYS HB3 H 1 1.5480 0.015 . 2 . . . . 45 LYS HB2 . 16643 1 285 . 1 1 45 45 LYS CA C 13 54.8660 0.05 . 1 . . . . 45 LYS CA . 16643 1 286 . 1 1 45 45 LYS CB C 13 35.6530 0.05 . 1 . . . . 45 LYS CB . 16643 1 287 . 1 1 45 45 LYS N N 15 117.9310 0.05 . 1 . . . . 45 LYS N . 16643 1 288 . 1 1 46 46 GLY H H 1 9.5710 0.015 . 1 . . . . 46 GLY HN . 16643 1 289 . 1 1 46 46 GLY HA2 H 1 5.0380 0.015 . 2 . . . . 46 GLY HA1 . 16643 1 290 . 1 1 46 46 GLY HA3 H 1 3.7580 0.015 . 2 . . . . 46 GLY HA2 . 16643 1 291 . 1 1 46 46 GLY CA C 13 45.5130 0.05 . 1 . . . . 46 GLY CA . 16643 1 292 . 1 1 46 46 GLY N N 15 114.4570 0.05 . 1 . . . . 46 GLY N . 16643 1 293 . 1 1 47 47 GLU H H 1 8.9410 0.015 . 1 . . . . 47 GLU HN . 16643 1 294 . 1 1 47 47 GLU HA H 1 5.6240 0.015 . 1 . . . . 47 GLU HA . 16643 1 295 . 1 1 47 47 GLU HB2 H 1 2.0910 0.015 . 2 . . . . 47 GLU HB1 . 16643 1 296 . 1 1 47 47 GLU HB3 H 1 1.9450 0.015 . 2 . . . . 47 GLU HB2 . 16643 1 297 . 1 1 47 47 GLU CA C 13 54.3990 0.05 . 1 . . . . 47 GLU CA . 16643 1 298 . 1 1 47 47 GLU CB C 13 33.0040 0.05 . 1 . . . . 47 GLU CB . 16643 1 299 . 1 1 47 47 GLU N N 15 119.3970 0.05 . 1 . . . . 47 GLU N . 16643 1 300 . 1 1 48 48 LEU H H 1 9.0430 0.015 . 1 . . . . 48 LEU HN . 16643 1 301 . 1 1 48 48 LEU HA H 1 4.7680 0.015 . 1 . . . . 48 LEU HA . 16643 1 302 . 1 1 48 48 LEU HB2 H 1 1.8870 0.015 . 2 . . . . 48 LEU HB1 . 16643 1 303 . 1 1 48 48 LEU HB3 H 1 1.3700 0.015 . 2 . . . . 48 LEU HB2 . 16643 1 304 . 1 1 48 48 LEU CA C 13 54.3570 0.05 . 1 . . . . 48 LEU CA . 16643 1 305 . 1 1 48 48 LEU CB C 13 46.3450 0.05 . 1 . . . . 48 LEU CB . 16643 1 306 . 1 1 48 48 LEU N N 15 127.4300 0.05 . 1 . . . . 48 LEU N . 16643 1 307 . 1 1 49 49 ASN H H 1 9.8750 0.015 . 1 . . . . 49 ASN HN . 16643 1 308 . 1 1 49 49 ASN HA H 1 4.4920 0.015 . 1 . . . . 49 ASN HA . 16643 1 309 . 1 1 49 49 ASN HB2 H 1 3.1380 0.015 . 2 . . . . 49 ASN HB1 . 16643 1 310 . 1 1 49 49 ASN HB3 H 1 2.8490 0.015 . 2 . . . . 49 ASN HB2 . 16643 1 311 . 1 1 49 49 ASN CA C 13 54.4440 0.05 . 1 . . . . 49 ASN CA . 16643 1 312 . 1 1 49 49 ASN CB C 13 37.7590 0.05 . 1 . . . . 49 ASN CB . 16643 1 313 . 1 1 49 49 ASN N N 15 127.5380 0.05 . 1 . . . . 49 ASN N . 16643 1 314 . 1 1 50 50 GLY H H 1 9.3340 0.015 . 1 . . . . 50 GLY HN . 16643 1 315 . 1 1 50 50 GLY HA2 H 1 4.2600 0.015 . 2 . . . . 50 GLY HA1 . 16643 1 316 . 1 1 50 50 GLY HA3 H 1 3.6670 0.015 . 2 . . . . 50 GLY HA2 . 16643 1 317 . 1 1 50 50 GLY CA C 13 45.5110 0.05 . 1 . . . . 50 GLY CA . 16643 1 318 . 1 1 50 50 GLY N N 15 105.2150 0.05 . 1 . . . . 50 GLY N . 16643 1 319 . 1 1 51 51 LYS H H 1 7.8270 0.015 . 1 . . . . 51 LYS HN . 16643 1 320 . 1 1 51 51 LYS HA H 1 4.6860 0.015 . 1 . . . . 51 LYS HA . 16643 1 321 . 1 1 51 51 LYS HB2 H 1 1.9690 0.015 . 2 . . . . 51 LYS HB1 . 16643 1 322 . 1 1 51 51 LYS HB3 H 1 1.8330 0.015 . 2 . . . . 51 LYS HB2 . 16643 1 323 . 1 1 51 51 LYS CA C 13 54.9040 0.05 . 1 . . . . 51 LYS CA . 16643 1 324 . 1 1 51 51 LYS CB C 13 34.7250 0.05 . 1 . . . . 51 LYS CB . 16643 1 325 . 1 1 51 51 LYS N N 15 122.4550 0.05 . 1 . . . . 51 LYS N . 16643 1 326 . 1 1 52 52 GLU H H 1 8.6540 0.015 . 1 . . . . 52 GLU HN . 16643 1 327 . 1 1 52 52 GLU HA H 1 5.5230 0.015 . 1 . . . . 52 GLU HA . 16643 1 328 . 1 1 52 52 GLU HB2 H 1 1.9610 0.015 . 2 . . . . 52 GLU HB1 . 16643 1 329 . 1 1 52 52 GLU HB3 H 1 1.8430 0.015 . 2 . . . . 52 GLU HB2 . 16643 1 330 . 1 1 52 52 GLU CA C 13 54.1570 0.05 . 1 . . . . 52 GLU CA . 16643 1 331 . 1 1 52 52 GLU CB C 13 32.4350 0.05 . 1 . . . . 52 GLU CB . 16643 1 332 . 1 1 52 52 GLU N N 15 122.9070 0.05 . 1 . . . . 52 GLU N . 16643 1 333 . 1 1 53 53 GLY H H 1 9.0700 0.015 . 1 . . . . 53 GLY HN . 16643 1 334 . 1 1 53 53 GLY HA2 H 1 4.4930 0.015 . 2 . . . . 53 GLY HA1 . 16643 1 335 . 1 1 53 53 GLY HA3 H 1 3.9470 0.015 . 2 . . . . 53 GLY HA2 . 16643 1 336 . 1 1 53 53 GLY CA C 13 45.8480 0.05 . 1 . . . . 53 GLY CA . 16643 1 337 . 1 1 53 53 GLY N N 15 109.4690 0.05 . 1 . . . . 53 GLY N . 16643 1 338 . 1 1 54 54 VAL H H 1 8.9390 0.015 . 1 . . . . 54 VAL HN . 16643 1 339 . 1 1 54 54 VAL HA H 1 6.1750 0.015 . 1 . . . . 54 VAL HA . 16643 1 340 . 1 1 54 54 VAL HB H 1 2.5160 0.015 . 1 . . . . 54 VAL HB . 16643 1 341 . 1 1 54 54 VAL CA C 13 59.7810 0.05 . 1 . . . . 54 VAL CA . 16643 1 342 . 1 1 54 54 VAL CB C 13 34.9310 0.05 . 1 . . . . 54 VAL CB . 16643 1 343 . 1 1 54 54 VAL N N 15 112.2570 0.05 . 1 . . . . 54 VAL N . 16643 1 344 . 1 1 55 55 PHE H H 1 8.9330 0.015 . 1 . . . . 55 PHE HN . 16643 1 345 . 1 1 55 55 PHE CA C 13 55.1840 0.05 . 1 . . . . 55 PHE CA . 16643 1 346 . 1 1 55 55 PHE CB C 13 38.3570 0.05 . 1 . . . . 55 PHE CB . 16643 1 347 . 1 1 55 55 PHE N N 15 115.6820 0.05 . 1 . . . . 55 PHE N . 16643 1 348 . 1 1 56 56 PRO HA H 1 3.5410 0.015 . 1 . . . . 56 PRO HA . 16643 1 349 . 1 1 56 56 PRO HB2 H 1 1.3980 0.015 . 2 . . . . 56 PRO HB1 . 16643 1 350 . 1 1 56 56 PRO CA C 13 61.7820 0.05 . 1 . . . . 56 PRO CA . 16643 1 351 . 1 1 56 56 PRO CB C 13 31.0580 0.05 . 1 . . . . 56 PRO CB . 16643 1 352 . 1 1 57 57 ASP H H 1 7.8350 0.015 . 1 . . . . 57 ASP HN . 16643 1 353 . 1 1 57 57 ASP HA H 1 2.5930 0.015 . 1 . . . . 57 ASP HA . 16643 1 354 . 1 1 57 57 ASP HB2 H 1 1.2500 0.015 . 2 . . . . 57 ASP HB1 . 16643 1 355 . 1 1 57 57 ASP HB3 H 1 0.8220 0.015 . 2 . . . . 57 ASP HB2 . 16643 1 356 . 1 1 57 57 ASP CA C 13 55.4380 0.05 . 1 . . . . 57 ASP CA . 16643 1 357 . 1 1 57 57 ASP CB C 13 37.1490 0.05 . 1 . . . . 57 ASP CB . 16643 1 358 . 1 1 57 57 ASP N N 15 122.4180 0.05 . 1 . . . . 57 ASP N . 16643 1 359 . 1 1 58 58 ASN H H 1 7.8680 0.015 . 1 . . . . 58 ASN HN . 16643 1 360 . 1 1 58 58 ASN HA H 1 4.5610 0.015 . 1 . . . . 58 ASN HA . 16643 1 361 . 1 1 58 58 ASN HB2 H 1 2.8780 0.015 . 2 . . . . 58 ASN HB1 . 16643 1 362 . 1 1 58 58 ASN HB3 H 1 2.5510 0.015 . 2 . . . . 58 ASN HB2 . 16643 1 363 . 1 1 58 58 ASN CA C 13 52.8380 0.05 . 1 . . . . 58 ASN CA . 16643 1 364 . 1 1 58 58 ASN CB C 13 36.5940 0.05 . 1 . . . . 58 ASN CB . 16643 1 365 . 1 1 58 58 ASN N N 15 113.7820 0.05 . 1 . . . . 58 ASN N . 16643 1 366 . 1 1 59 59 PHE H H 1 7.9180 0.015 . 1 . . . . 59 PHE HN . 16643 1 367 . 1 1 59 59 PHE HA H 1 4.7280 0.015 . 1 . . . . 59 PHE HA . 16643 1 368 . 1 1 59 59 PHE HB2 H 1 3.7290 0.015 . 2 . . . . 59 PHE HB1 . 16643 1 369 . 1 1 59 59 PHE HB3 H 1 3.3590 0.015 . 2 . . . . 59 PHE HB2 . 16643 1 370 . 1 1 59 59 PHE CA C 13 58.3880 0.05 . 1 . . . . 59 PHE CA . 16643 1 371 . 1 1 59 59 PHE CB C 13 38.8170 0.05 . 1 . . . . 59 PHE CB . 16643 1 372 . 1 1 59 59 PHE N N 15 119.1500 0.05 . 1 . . . . 59 PHE N . 16643 1 373 . 1 1 60 60 ALA H H 1 7.8870 0.015 . 1 . . . . 60 ALA HN . 16643 1 374 . 1 1 60 60 ALA HA H 1 5.1340 0.015 . 1 . . . . 60 ALA HA . 16643 1 375 . 1 1 60 60 ALA HB1 H 1 1.1740 0.015 . 1 . . . . 60 ALA HB1 . 16643 1 376 . 1 1 60 60 ALA HB2 H 1 1.1740 0.015 . 1 . . . . 60 ALA HB1 . 16643 1 377 . 1 1 60 60 ALA HB3 H 1 1.1740 0.015 . 1 . . . . 60 ALA HB1 . 16643 1 378 . 1 1 60 60 ALA CA C 13 51.0410 0.05 . 1 . . . . 60 ALA CA . 16643 1 379 . 1 1 60 60 ALA CB C 13 24.5010 0.05 . 1 . . . . 60 ALA CB . 16643 1 380 . 1 1 60 60 ALA N N 15 122.1600 0.05 . 1 . . . . 60 ALA N . 16643 1 381 . 1 1 61 61 VAL H H 1 8.4790 0.015 . 1 . . . . 61 VAL HN . 16643 1 382 . 1 1 61 61 VAL HA H 1 4.7800 0.015 . 1 . . . . 61 VAL HA . 16643 1 383 . 1 1 61 61 VAL HB H 1 2.0310 0.015 . 1 . . . . 61 VAL HB . 16643 1 384 . 1 1 61 61 VAL CA C 13 59.0290 0.05 . 1 . . . . 61 VAL CA . 16643 1 385 . 1 1 61 61 VAL CB C 13 35.4240 0.05 . 1 . . . . 61 VAL CB . 16643 1 386 . 1 1 61 61 VAL N N 15 114.3550 0.05 . 1 . . . . 61 VAL N . 16643 1 387 . 1 1 62 62 GLN H H 1 9.3740 0.015 . 1 . . . . 62 GLN HN . 16643 1 388 . 1 1 62 62 GLN HA H 1 4.4750 0.015 . 1 . . . . 62 GLN HA . 16643 1 389 . 1 1 62 62 GLN HB2 H 1 2.1440 0.015 . 2 . . . . 62 GLN HB1 . 16643 1 390 . 1 1 62 62 GLN HB3 H 1 2.0280 0.015 . 2 . . . . 62 GLN HB2 . 16643 1 391 . 1 1 62 62 GLN CA C 13 57.9940 0.05 . 1 . . . . 62 GLN CA . 16643 1 392 . 1 1 62 62 GLN CB C 13 28.8550 0.05 . 1 . . . . 62 GLN CB . 16643 1 393 . 1 1 62 62 GLN N N 15 127.8550 0.05 . 1 . . . . 62 GLN N . 16643 1 394 . 1 1 63 63 ILE H H 1 8.5020 0.015 . 1 . . . . 63 ILE HN . 16643 1 395 . 1 1 63 63 ILE HA H 1 4.5140 0.015 . 1 . . . . 63 ILE HA . 16643 1 396 . 1 1 63 63 ILE HB H 1 1.9860 0.015 . 1 . . . . 63 ILE HB . 16643 1 397 . 1 1 63 63 ILE CA C 13 61.1490 0.05 . 1 . . . . 63 ILE CA . 16643 1 398 . 1 1 63 63 ILE CB C 13 39.7340 0.05 . 1 . . . . 63 ILE CB . 16643 1 399 . 1 1 63 63 ILE N N 15 122.3320 0.05 . 1 . . . . 63 ILE N . 16643 1 400 . 1 1 64 64 SER H H 1 8.0800 0.015 . 1 . . . . 64 SER HN . 16643 1 401 . 1 1 64 64 SER CA C 13 60.2070 0.05 . 1 . . . . 64 SER CA . 16643 1 402 . 1 1 64 64 SER CB C 13 64.9880 0.05 . 1 . . . . 64 SER CB . 16643 1 403 . 1 1 64 64 SER N N 15 124.6970 0.05 . 1 . . . . 64 SER N . 16643 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16643 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600.25 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 6 '3D HNCO JNH' . . . 16643 1 7 '3D HNCO JHNC' . . . 16643 1 8 '3D HNCO JCC' . . . 16643 1 9 '3D HN(CO)CA JCaHa' . . . 16643 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 3 3 MET H H 1 . . 1 1 3 3 MET N N 15 . 8.513 . . 1.0 . . . . . . . . . . . 16643 1 2 DHN . 1 1 4 4 GLY H H 1 . . 1 1 4 4 GLY N N 15 . 4.501 . . 1.0 . . . . . . . . . . . 16643 1 3 DHN . 1 1 5 5 ALA H H 1 . . 1 1 5 5 ALA N N 15 . 11.742 . . 1.0 . . . . . . . . . . . 16643 1 4 DHN . 1 1 6 6 LYS H H 1 . . 1 1 6 6 LYS N N 15 . 11.644 . . 1.0 . . . . . . . . . . . 16643 1 5 DHN . 1 1 7 7 GLU H H 1 . . 1 1 7 7 GLU N N 15 . -2.544 . . 1.0 . . . . . . . . . . . 16643 1 6 DHN . 1 1 8 8 TYR H H 1 . . 1 1 8 8 TYR N N 15 . 12.525 . . 1.0 . . . . . . . . . . . 16643 1 7 DHN . 1 1 9 9 CYS H H 1 . . 1 1 9 9 CYS N N 15 . 2.446 . . 1.0 . . . . . . . . . . . 16643 1 8 DHN . 1 1 10 10 ARG H H 1 . . 1 1 10 10 ARG N N 15 . 8.513 . . 1.0 . . . . . . . . . . . 16643 1 9 DHN . 1 1 11 11 THR H H 1 . . 1 1 11 11 THR N N 15 . 0.587 . . 1.0 . . . . . . . . . . . 16643 1 10 DHN . 1 1 12 12 LEU H H 1 . . 1 1 12 12 LEU N N 15 . 10.470 . . 1.0 . . . . . . . . . . . 16643 1 11 DHN . 1 1 13 13 PHE H H 1 . . 1 1 13 13 PHE N N 15 . -19.178 . . 1.0 . . . . . . . . . . . 16643 1 12 DHN . 1 1 15 15 TYR H H 1 . . 1 1 15 15 TYR N N 15 . -0.783 . . 1.0 . . . . . . . . . . . 16643 1 13 DHN . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR N N 15 . -10.666 . . 1.0 . . . . . . . . . . . 16643 1 14 DHN . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY N N 15 . 8.415 . . 1.0 . . . . . . . . . . . 16643 1 15 DHN . 1 1 18 18 THR H H 1 . . 1 1 18 18 THR N N 15 . 25.441 . . 1.0 . . . . . . . . . . . 16643 1 16 DHN . 1 1 19 19 ASN H H 1 . . 1 1 19 19 ASN N N 15 . 22.212 . . 1.0 . . . . . . . . . . . 16643 1 17 DHN . 1 1 20 20 GLU H H 1 . . 1 1 20 20 GLU N N 15 . 17.319 . . 1.0 . . . . . . . . . . . 16643 1 18 DHN . 1 1 21 21 ASP H H 1 . . 1 1 21 21 ASP N N 15 . 12.329 . . 1.0 . . . . . . . . . . . 16643 1 19 DHN . 1 1 22 22 GLU H H 1 . . 1 1 22 22 GLU N N 15 . 29.942 . . 1.0 . . . . . . . . . . . 16643 1 20 DHN . 1 1 23 23 LEU H H 1 . . 1 1 23 23 LEU N N 15 . 15.754 . . 1.0 . . . . . . . . . . . 16643 1 21 DHN . 1 1 24 24 THR H H 1 . . 1 1 24 24 THR N N 15 . -13.503 . . 1.0 . . . . . . . . . . . 16643 1 22 DHN . 1 1 25 25 PHE H H 1 . . 1 1 25 25 PHE N N 15 . -3.816 . . 1.0 . . . . . . . . . . . 16643 1 23 DHN . 1 1 26 26 ARG H H 1 . . 1 1 26 26 ARG N N 15 . -1.468 . . 1.0 . . . . . . . . . . . 16643 1 24 DHN . 1 1 27 27 GLU H H 1 . . 1 1 27 27 GLU N N 15 . 11.742 . . 1.0 . . . . . . . . . . . 16643 1 25 DHN . 1 1 28 28 GLY H H 1 . . 1 1 28 28 GLY N N 15 . 17.319 . . 1.0 . . . . . . . . . . . 16643 1 26 DHN . 1 1 29 29 GLU H H 1 . . 1 1 29 29 GLU N N 15 . 13.112 . . 1.0 . . . . . . . . . . . 16643 1 27 DHN . 1 1 30 30 ILE H H 1 . . 1 1 30 30 ILE N N 15 . 12.329 . . 1.0 . . . . . . . . . . . 16643 1 28 DHN . 1 1 31 31 ILE H H 1 . . 1 1 31 31 ILE N N 15 . -9.100 . . 1.0 . . . . . . . . . . . 16643 1 29 DHN . 1 1 32 32 HIS H H 1 . . 1 1 32 32 HIS N N 15 . 20.059 . . 1.0 . . . . . . . . . . . 16643 1 30 DHN . 1 1 33 33 LEU H H 1 . . 1 1 33 33 LEU N N 15 . 23.092 . . 1.0 . . . . . . . . . . . 16643 1 31 DHN . 1 1 34 34 ILE H H 1 . . 1 1 34 34 ILE N N 15 . 17.319 . . 1.0 . . . . . . . . . . . 16643 1 32 DHN . 1 1 35 35 SER H H 1 . . 1 1 35 35 SER N N 15 . 13.503 . . 1.0 . . . . . . . . . . . 16643 1 33 DHN . 1 1 36 36 LYS H H 1 . . 1 1 36 36 LYS N N 15 . 21.037 . . 1.0 . . . . . . . . . . . 16643 1 34 DHN . 1 1 37 37 GLU H H 1 . . 1 1 37 37 GLU N N 15 . -8.121 . . 1.0 . . . . . . . . . . . 16643 1 35 DHN . 1 1 38 38 THR H H 1 . . 1 1 38 38 THR N N 15 . -27.202 . . 1.0 . . . . . . . . . . . 16643 1 36 DHN . 1 1 39 39 GLY H H 1 . . 1 1 39 39 GLY N N 15 . 11.742 . . 1.0 . . . . . . . . . . . 16643 1 37 DHN . 1 1 40 40 GLU H H 1 . . 1 1 40 40 GLU N N 15 . 16.341 . . 1.0 . . . . . . . . . . . 16643 1 38 DHN . 1 1 41 41 ALA H H 1 . . 1 1 41 41 ALA N N 15 . 17.906 . . 1.0 . . . . . . . . . . . 16643 1 39 DHN . 1 1 42 42 GLY H H 1 . . 1 1 42 42 GLY N N 15 . 26.028 . . 1.0 . . . . . . . . . . . 16643 1 40 DHN . 1 1 43 43 TRP H H 1 . . 1 1 43 43 TRP N N 15 . 10.568 . . 1.0 . . . . . . . . . . . 16643 1 41 DHN . 1 1 44 44 TRP H H 1 . . 1 1 44 44 TRP N N 15 . 14.677 . . 1.0 . . . . . . . . . . . 16643 1 42 DHN . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS N N 15 . 31.605 . . 1.0 . . . . . . . . . . . 16643 1 43 DHN . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY N N 15 . 30.040 . . 1.0 . . . . . . . . . . . 16643 1 44 DHN . 1 1 47 47 GLU H H 1 . . 1 1 47 47 GLU N N 15 . 19.863 . . 1.0 . . . . . . . . . . . 16643 1 45 DHN . 1 1 48 48 LEU H H 1 . . 1 1 48 48 LEU N N 15 . 9.198 . . 1.0 . . . . . . . . . . . 16643 1 46 DHN . 1 1 49 49 ASN H H 1 . . 1 1 49 49 ASN N N 15 . 25.441 . . 1.0 . . . . . . . . . . . 16643 1 47 DHN . 1 1 50 50 GLY H H 1 . . 1 1 50 50 GLY N N 15 . 21.625 . . 1.0 . . . . . . . . . . . 16643 1 48 DHN . 1 1 52 52 GLU H H 1 . . 1 1 52 52 GLU N N 15 . -6.849 . . 1.0 . . . . . . . . . . . 16643 1 49 DHN . 1 1 53 53 GLY H H 1 . . 1 1 53 53 GLY N N 15 . 22.407 . . 1.0 . . . . . . . . . . . 16643 1 50 DHN . 1 1 54 54 VAL H H 1 . . 1 1 54 54 VAL N N 15 . 22.897 . . 1.0 . . . . . . . . . . . 16643 1 51 DHN . 1 1 55 55 PHE H H 1 . . 1 1 55 55 PHE N N 15 . 25.832 . . 1.0 . . . . . . . . . . . 16643 1 52 DHN . 1 1 58 58 ASN H H 1 . . 1 1 58 58 ASN N N 15 . 22.407 . . 1.0 . . . . . . . . . . . 16643 1 53 DHN . 1 1 59 59 PHE H H 1 . . 1 1 59 59 PHE N N 15 . -19.863 . . 1.0 . . . . . . . . . . . 16643 1 54 DHN . 1 1 60 60 ALA H H 1 . . 1 1 60 60 ALA N N 15 . 16.928 . . 1.0 . . . . . . . . . . . 16643 1 55 DHN . 1 1 61 61 VAL H H 1 . . 1 1 61 61 VAL N N 15 . 14.482 . . 1.0 . . . . . . . . . . . 16643 1 56 DHN . 1 1 62 62 GLN H H 1 . . 1 1 62 62 GLN N N 15 . 6.947 . . 1.0 . . . . . . . . . . . 16643 1 57 DHN . 1 1 63 63 ILE H H 1 . . 1 1 63 63 ILE N N 15 . -15.264 . . 1.0 . . . . . . . . . . . 16643 1 58 DHN . 1 1 64 64 SER H H 1 . . 1 1 64 64 SER N N 15 . -3.718 . . 1.0 . . . . . . . . . . . 16643 1 59 DHC(i-1) . 1 1 3 3 MET H H 1 . . 1 1 2 2 ALA C C 13 . -0.000 . . 0.5 . . . . . . . . . . . 16643 1 60 DHC(i-1) . 1 1 4 4 GLY H H 1 . . 1 1 3 3 MET C C 13 . -1.056 . . 0.5 . . . . . . . . . . . 16643 1 61 DHC(i-1) . 1 1 5 5 ALA H H 1 . . 1 1 4 4 GLY C C 13 . 1.358 . . 0.5 . . . . . . . . . . . 16643 1 62 DHC(i-1) . 1 1 6 6 LYS H H 1 . . 1 1 5 5 ALA C C 13 . 4.979 . . 0.5 . . . . . . . . . . . 16643 1 63 DHC(i-1) . 1 1 7 7 GLU H H 1 . . 1 1 6 6 LYS C C 13 . -3.017 . . 0.5 . . . . . . . . . . . 16643 1 64 DHC(i-1) . 1 1 8 8 TYR H H 1 . . 1 1 7 7 GLU C C 13 . 7.694 . . 0.5 . . . . . . . . . . . 16643 1 65 DHC(i-1) . 1 1 9 9 CYS H H 1 . . 1 1 8 8 TYR C C 13 . -9.354 . . 0.5 . . . . . . . . . . . 16643 1 66 DHC(i-1) . 1 1 10 10 ARG H H 1 . . 1 1 9 9 CYS C C 13 . 9.354 . . 0.5 . . . . . . . . . . . 16643 1 67 DHC(i-1) . 1 1 11 11 THR H H 1 . . 1 1 10 10 ARG C C 13 . -4.828 . . 0.5 . . . . . . . . . . . 16643 1 68 DHC(i-1) . 1 1 12 12 LEU H H 1 . . 1 1 11 11 THR C C 13 . -3.922 . . 0.5 . . . . . . . . . . . 16643 1 69 DHC(i-1) . 1 1 13 13 PHE H H 1 . . 1 1 12 12 LEU C C 13 . 5.431 . . 0.5 . . . . . . . . . . . 16643 1 70 DHC(i-1) . 1 1 15 15 TYR H H 1 . . 1 1 14 14 PRO C C 13 . 11.013 . . 0.5 . . . . . . . . . . . 16643 1 71 DHC(i-1) . 1 1 16 16 THR H H 1 . . 1 1 15 15 TYR C C 13 . -2.716 . . 0.5 . . . . . . . . . . . 16643 1 72 DHC(i-1) . 1 1 17 17 GLY H H 1 . . 1 1 16 16 THR C C 13 . 6.185 . . 0.5 . . . . . . . . . . . 16643 1 73 DHC(i-1) . 1 1 18 18 THR H H 1 . . 1 1 17 17 GLY C C 13 . -4.677 . . 0.5 . . . . . . . . . . . 16643 1 74 DHC(i-1) . 1 1 19 19 ASN H H 1 . . 1 1 18 18 THR C C 13 . -6.185 . . 0.5 . . . . . . . . . . . 16643 1 75 DHC(i-1) . 1 1 20 20 GLU H H 1 . . 1 1 19 19 ASN C C 13 . 6.185 . . 0.5 . . . . . . . . . . . 16643 1 76 DHC(i-1) . 1 1 21 21 ASP H H 1 . . 1 1 20 20 GLU C C 13 . -1.056 . . 0.5 . . . . . . . . . . . 16643 1 77 DHC(i-1) . 1 1 22 22 GLU H H 1 . . 1 1 21 21 ASP C C 13 . -2.565 . . 0.5 . . . . . . . . . . . 16643 1 78 DHC(i-1) . 1 1 23 23 LEU H H 1 . . 1 1 22 22 GLU C C 13 . -3.470 . . 0.5 . . . . . . . . . . . 16643 1 79 DHC(i-1) . 1 1 24 24 THR H H 1 . . 1 1 23 23 LEU C C 13 . -1.056 . . 0.5 . . . . . . . . . . . 16643 1 80 DHC(i-1) . 1 1 25 25 PHE H H 1 . . 1 1 24 24 THR C C 13 . 11.466 . . 0.5 . . . . . . . . . . . 16643 1 81 DHC(i-1) . 1 1 26 26 ARG H H 1 . . 1 1 25 25 PHE C C 13 . -4.073 . . 0.5 . . . . . . . . . . . 16643 1 82 DHC(i-1) . 1 1 27 27 GLU H H 1 . . 1 1 26 26 ARG C C 13 . 9.052 . . 0.5 . . . . . . . . . . . 16643 1 83 DHC(i-1) . 1 1 28 28 GLY H H 1 . . 1 1 27 27 GLU C C 13 . -5.884 . . 0.5 . . . . . . . . . . . 16643 1 84 DHC(i-1) . 1 1 29 29 GLU H H 1 . . 1 1 28 28 GLY C C 13 . -4.979 . . 0.5 . . . . . . . . . . . 16643 1 85 DHC(i-1) . 1 1 30 30 ILE H H 1 . . 1 1 29 29 GLU C C 13 . -0.754 . . 0.5 . . . . . . . . . . . 16643 1 86 DHC(i-1) . 1 1 31 31 ILE H H 1 . . 1 1 30 30 ILE C C 13 . 0.000 . . 0.5 . . . . . . . . . . . 16643 1 87 DHC(i-1) . 1 1 32 32 HIS H H 1 . . 1 1 31 31 ILE C C 13 . 10.711 . . 0.5 . . . . . . . . . . . 16643 1 88 DHC(i-1) . 1 1 33 33 LEU H H 1 . . 1 1 32 32 HIS C C 13 . -4.224 . . 0.5 . . . . . . . . . . . 16643 1 89 DHC(i-1) . 1 1 34 34 ILE H H 1 . . 1 1 33 33 LEU C C 13 . -7.694 . . 0.5 . . . . . . . . . . . 16643 1 90 DHC(i-1) . 1 1 35 35 SER H H 1 . . 1 1 34 34 ILE C C 13 . 1.660 . . 0.5 . . . . . . . . . . . 16643 1 91 DHC(i-1) . 1 1 36 36 LYS H H 1 . . 1 1 35 35 SER C C 13 . -7.996 . . 0.5 . . . . . . . . . . . 16643 1 92 DHC(i-1) . 1 1 37 37 GLU H H 1 . . 1 1 36 36 LYS C C 13 . 11.013 . . 0.5 . . . . . . . . . . . 16643 1 93 DHC(i-1) . 1 1 38 38 THR H H 1 . . 1 1 37 37 GLU C C 13 . 0.453 . . 0.5 . . . . . . . . . . . 16643 1 94 DHC(i-1) . 1 1 39 39 GLY H H 1 . . 1 1 38 38 THR C C 13 . -1.207 . . 0.5 . . . . . . . . . . . 16643 1 95 DHC(i-1) . 1 1 40 40 GLU H H 1 . . 1 1 39 39 GLY C C 13 . -1.509 . . 0.5 . . . . . . . . . . . 16643 1 96 DHC(i-1) . 1 1 41 41 ALA H H 1 . . 1 1 40 40 GLU C C 13 . -0.905 . . 0.5 . . . . . . . . . . . 16643 1 97 DHC(i-1) . 1 1 42 42 GLY H H 1 . . 1 1 41 41 ALA C C 13 . -6.638 . . 0.5 . . . . . . . . . . . 16643 1 98 DHC(i-1) . 1 1 43 43 TRP H H 1 . . 1 1 42 42 GLY C C 13 . 8.599 . . 0.5 . . . . . . . . . . . 16643 1 99 DHC(i-1) . 1 1 44 44 TRP H H 1 . . 1 1 43 43 TRP C C 13 . -3.168 . . 0.5 . . . . . . . . . . . 16643 1 100 DHC(i-1) . 1 1 45 45 LYS H H 1 . . 1 1 44 44 TRP C C 13 . -1.961 . . 0.5 . . . . . . . . . . . 16643 1 101 DHC(i-1) . 1 1 46 46 GLY H H 1 . . 1 1 45 45 LYS C C 13 . -8.901 . . 0.5 . . . . . . . . . . . 16643 1 102 DHC(i-1) . 1 1 47 47 GLU H H 1 . . 1 1 46 46 GLY C C 13 . -6.789 . . 0.5 . . . . . . . . . . . 16643 1 103 DHC(i-1) . 1 1 48 48 LEU H H 1 . . 1 1 47 47 GLU C C 13 . -7.242 . . 0.5 . . . . . . . . . . . 16643 1 104 DHC(i-1) . 1 1 49 49 ASN H H 1 . . 1 1 48 48 LEU C C 13 . -7.091 . . 0.5 . . . . . . . . . . . 16643 1 105 DHC(i-1) . 1 1 50 50 GLY H H 1 . . 1 1 49 49 ASN C C 13 . -3.168 . . 0.5 . . . . . . . . . . . 16643 1 106 DHC(i-1) . 1 1 52 52 GLU H H 1 . . 1 1 51 51 LYS C C 13 . 3.772 . . 0.5 . . . . . . . . . . . 16643 1 107 DHC(i-1) . 1 1 53 53 GLY H H 1 . . 1 1 52 52 GLU C C 13 . 1.509 . . 0.5 . . . . . . . . . . . 16643 1 108 DHC(i-1) . 1 1 54 54 VAL H H 1 . . 1 1 53 53 GLY C C 13 . -6.336 . . 0.5 . . . . . . . . . . . 16643 1 109 DHC(i-1) . 1 1 55 55 PHE H H 1 . . 1 1 54 54 VAL C C 13 . -5.582 . . 0.5 . . . . . . . . . . . 16643 1 110 DHC(i-1) . 1 1 58 58 ASN H H 1 . . 1 1 57 57 ASP C C 13 . -5.129 . . 0.5 . . . . . . . . . . . 16643 1 111 DHC(i-1) . 1 1 59 59 PHE H H 1 . . 1 1 58 58 ASN C C 13 . 10.410 . . 0.5 . . . . . . . . . . . 16643 1 112 DHC(i-1) . 1 1 60 60 ALA H H 1 . . 1 1 59 59 PHE C C 13 . -6.336 . . 0.5 . . . . . . . . . . . 16643 1 113 DHC(i-1) . 1 1 61 61 VAL H H 1 . . 1 1 60 60 ALA C C 13 . -5.733 . . 0.5 . . . . . . . . . . . 16643 1 114 DHC(i-1) . 1 1 62 62 GLN H H 1 . . 1 1 61 61 VAL C C 13 . -4.979 . . 0.5 . . . . . . . . . . . 16643 1 115 DHC(i-1) . 1 1 63 63 ILE H H 1 . . 1 1 62 62 GLN C C 13 . 3.621 . . 0.5 . . . . . . . . . . . 16643 1 116 DHC(i-1) . 1 1 64 64 SER H H 1 . . 1 1 63 63 ILE C C 13 . 4.375 . . 0.5 . . . . . . . . . . . 16643 1 117 DCAC . 1 1 2 2 ALA CA C 13 . . 1 1 2 2 ALA C C 13 . -0.453 . . 0.3 . . . . . . . . . . . 16643 1 118 DCAC . 1 1 3 3 MET CA C 13 . . 1 1 3 3 MET C C 13 . 0.302 . . 0.3 . . . . . . . . . . . 16643 1 119 DCAC . 1 1 4 4 GLY CA C 13 . . 1 1 4 4 GLY C C 13 . 0.151 . . 0.3 . . . . . . . . . . . 16643 1 120 DCAC . 1 1 5 5 ALA CA C 13 . . 1 1 5 5 ALA C C 13 . -3.319 . . 0.3 . . . . . . . . . . . 16643 1 121 DCAC . 1 1 6 6 LYS CA C 13 . . 1 1 6 6 LYS C C 13 . 3.923 . . 0.3 . . . . . . . . . . . 16643 1 122 DCAC . 1 1 7 7 GLU CA C 13 . . 1 1 7 7 GLU C C 13 . -4.375 . . 0.3 . . . . . . . . . . . 16643 1 123 DCAC . 1 1 8 8 TYR CA C 13 . . 1 1 8 8 TYR C C 13 . 5.582 . . 0.3 . . . . . . . . . . . 16643 1 124 DCAC . 1 1 9 9 CYS CA C 13 . . 1 1 9 9 CYS C C 13 . -1.810 . . 0.3 . . . . . . . . . . . 16643 1 125 DCAC . 1 1 10 10 ARG CA C 13 . . 1 1 10 10 ARG C C 13 . -1.509 . . 0.3 . . . . . . . . . . . 16643 1 126 DCAC . 1 1 11 11 THR CA C 13 . . 1 1 11 11 THR C C 13 . 6.940 . . 0.3 . . . . . . . . . . . 16643 1 127 DCAC . 1 1 12 12 LEU CA C 13 . . 1 1 12 12 LEU C C 13 . -5.280 . . 0.3 . . . . . . . . . . . 16643 1 128 DCAC . 1 1 14 14 PRO CA C 13 . . 1 1 14 14 PRO C C 13 . -3.772 . . 0.3 . . . . . . . . . . . 16643 1 129 DCAC . 1 1 15 15 TYR CA C 13 . . 1 1 15 15 TYR C C 13 . 1.056 . . 0.3 . . . . . . . . . . . 16643 1 130 DCAC . 1 1 16 16 THR CA C 13 . . 1 1 16 16 THR C C 13 . 0.302 . . 0.3 . . . . . . . . . . . 16643 1 131 DCAC . 1 1 17 17 GLY CA C 13 . . 1 1 17 17 GLY C C 13 . -3.772 . . 0.3 . . . . . . . . . . . 16643 1 132 DCAC . 1 1 18 18 THR CA C 13 . . 1 1 18 18 THR C C 13 . 4.828 . . 0.3 . . . . . . . . . . . 16643 1 133 DCAC . 1 1 19 19 ASN CA C 13 . . 1 1 19 19 ASN C C 13 . 0.151 . . 0.3 . . . . . . . . . . . 16643 1 134 DCAC . 1 1 20 20 GLU CA C 13 . . 1 1 20 20 GLU C C 13 . -5.431 . . 0.3 . . . . . . . . . . . 16643 1 135 DCAC . 1 1 22 22 GLU CA C 13 . . 1 1 22 22 GLU C C 13 . -1.961 . . 0.3 . . . . . . . . . . . 16643 1 136 DCAC . 1 1 21 21 ASP CA C 13 . . 1 1 21 21 ASP C C 13 . 3.621 . . 0.3 . . . . . . . . . . . 16643 1 137 DCAC . 1 1 23 23 LEU CA C 13 . . 1 1 23 23 LEU C C 13 . 2.565 . . 0.3 . . . . . . . . . . . 16643 1 138 DCAC . 1 1 24 24 THR CA C 13 . . 1 1 24 24 THR C C 13 . -3.470 . . 0.3 . . . . . . . . . . . 16643 1 139 DCAC . 1 1 25 25 PHE CA C 13 . . 1 1 25 25 PHE C C 13 . 6.336 . . 0.3 . . . . . . . . . . . 16643 1 140 DCAC . 1 1 26 26 ARG CA C 13 . . 1 1 26 26 ARG C C 13 . -3.772 . . 0.3 . . . . . . . . . . . 16643 1 141 DCAC . 1 1 27 27 GLU CA C 13 . . 1 1 27 27 GLU C C 13 . -3.168 . . 0.3 . . . . . . . . . . . 16643 1 142 DCAC . 1 1 28 28 GLY CA C 13 . . 1 1 28 28 GLY C C 13 . 7.091 . . 0.3 . . . . . . . . . . . 16643 1 143 DCAC . 1 1 29 29 GLU CA C 13 . . 1 1 29 29 GLU C C 13 . -1.509 . . 0.3 . . . . . . . . . . . 16643 1 144 DCAC . 1 1 30 30 ILE CA C 13 . . 1 1 30 30 ILE C C 13 . 5.733 . . 0.3 . . . . . . . . . . . 16643 1 145 DCAC . 1 1 31 31 ILE CA C 13 . . 1 1 31 31 ILE C C 13 . -1.509 . . 0.3 . . . . . . . . . . . 16643 1 146 DCAC . 1 1 32 32 HIS CA C 13 . . 1 1 32 32 HIS C C 13 . -1.660 . . 0.3 . . . . . . . . . . . 16643 1 147 DCAC . 1 1 33 33 LEU CA C 13 . . 1 1 33 33 LEU C C 13 . 4.073 . . 0.3 . . . . . . . . . . . 16643 1 148 DCAC . 1 1 34 34 ILE CA C 13 . . 1 1 34 34 ILE C C 13 . -2.716 . . 0.3 . . . . . . . . . . . 16643 1 149 DCAC . 1 1 35 35 SER CA C 13 . . 1 1 35 35 SER C C 13 . 5.129 . . 0.3 . . . . . . . . . . . 16643 1 150 DCAC . 1 1 36 36 LYS CA C 13 . . 1 1 36 36 LYS C C 13 . -2.112 . . 0.3 . . . . . . . . . . . 16643 1 151 DCAC . 1 1 37 37 GLU CA C 13 . . 1 1 37 37 GLU C C 13 . -1.056 . . 0.3 . . . . . . . . . . . 16643 1 152 DCAC . 1 1 38 38 THR CA C 13 . . 1 1 38 38 THR C C 13 . -3.017 . . 0.3 . . . . . . . . . . . 16643 1 153 DCAC . 1 1 39 39 GLY CA C 13 . . 1 1 39 39 GLY C C 13 . 3.319 . . 0.3 . . . . . . . . . . . 16643 1 154 DCAC . 1 1 40 40 GLU CA C 13 . . 1 1 40 40 GLU C C 13 . 0.754 . . 0.3 . . . . . . . . . . . 16643 1 155 DCAC . 1 1 41 41 ALA CA C 13 . . 1 1 41 41 ALA C C 13 . -0.151 . . 0.3 . . . . . . . . . . . 16643 1 156 DCAC . 1 1 42 42 GLY CA C 13 . . 1 1 42 42 GLY C C 13 . -0.151 . . 0.3 . . . . . . . . . . . 16643 1 157 DCAC . 1 1 43 43 TRP CA C 13 . . 1 1 43 43 TRP C C 13 . -0.453 . . 0.3 . . . . . . . . . . . 16643 1 158 DCAC . 1 1 44 44 TRP CA C 13 . . 1 1 44 44 TRP C C 13 . 1.509 . . 0.3 . . . . . . . . . . . 16643 1 159 DCAC . 1 1 45 45 LYS CA C 13 . . 1 1 45 45 LYS C C 13 . -2.716 . . 0.3 . . . . . . . . . . . 16643 1 160 DCAC . 1 1 46 46 GLY CA C 13 . . 1 1 46 46 GLY C C 13 . -0.302 . . 0.3 . . . . . . . . . . . 16643 1 161 DCAC . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU C C 13 . 0.905 . . 0.3 . . . . . . . . . . . 16643 1 162 DCAC . 1 1 48 48 LEU CA C 13 . . 1 1 48 48 LEU C C 13 . -1.358 . . 0.3 . . . . . . . . . . . 16643 1 163 DCAC . 1 1 49 49 ASN CA C 13 . . 1 1 49 49 ASN C C 13 . 4.979 . . 0.3 . . . . . . . . . . . 16643 1 164 DCAC . 1 1 51 51 LYS CA C 13 . . 1 1 51 51 LYS C C 13 . -1.961 . . 0.3 . . . . . . . . . . . 16643 1 165 DCAC . 1 1 52 52 GLU CA C 13 . . 1 1 52 52 GLU C C 13 . -1.056 . . 0.3 . . . . . . . . . . . 16643 1 166 DCAC . 1 1 53 53 GLY CA C 13 . . 1 1 53 53 GLY C C 13 . 2.866 . . 0.3 . . . . . . . . . . . 16643 1 167 DCAC . 1 1 54 54 VAL CA C 13 . . 1 1 54 54 VAL C C 13 . 3.319 . . 0.3 . . . . . . . . . . . 16643 1 168 DCAC . 1 1 57 57 ASP CA C 13 . . 1 1 57 57 ASP C C 13 . 6.638 . . 0.3 . . . . . . . . . . . 16643 1 169 DCAC . 1 1 58 58 ASN CA C 13 . . 1 1 58 58 ASN C C 13 . -1.810 . . 0.3 . . . . . . . . . . . 16643 1 170 DCAC . 1 1 59 59 PHE CA C 13 . . 1 1 59 59 PHE C C 13 . -2.112 . . 0.3 . . . . . . . . . . . 16643 1 171 DCAC . 1 1 60 60 ALA CA C 13 . . 1 1 60 60 ALA C C 13 . -3.470 . . 0.3 . . . . . . . . . . . 16643 1 172 DCAC . 1 1 61 61 VAL CA C 13 . . 1 1 61 61 VAL C C 13 . 3.470 . . 0.3 . . . . . . . . . . . 16643 1 173 DCAC . 1 1 62 62 GLN CA C 13 . . 1 1 62 62 GLN C C 13 . -2.565 . . 0.3 . . . . . . . . . . . 16643 1 174 DCAC . 1 1 63 63 ILE CA C 13 . . 1 1 63 63 ILE C C 13 . -1.056 . . 0.3 . . . . . . . . . . . 16643 1 175 DCAHA . 1 1 2 2 ALA CA C 13 . . 1 1 2 2 ALA HA H 1 . -2.716 . . 2.0 . . . . . . . . . . . 16643 1 176 DCAHA . 1 1 3 3 MET CA C 13 . . 1 1 3 3 MET HA H 1 . 0.905 . . 2.0 . . . . . . . . . . . 16643 1 177 DCAHA . 1 1 4 4 GLY CA C 13 . . 1 1 4 4 GLY HA H 1 . 2996.197 . . 2.0 . . . . . . . . . . . 16643 1 178 DCAHA . 1 1 5 5 ALA CA C 13 . . 1 1 5 5 ALA HA H 1 . -1.961 . . 2.0 . . . . . . . . . . . 16643 1 179 DCAHA . 1 1 6 6 LYS CA C 13 . . 1 1 6 6 LYS HA H 1 . -6.487 . . 2.0 . . . . . . . . . . . 16643 1 180 DCAHA . 1 1 7 7 GLU CA C 13 . . 1 1 7 7 GLU HA H 1 . -2.716 . . 2.0 . . . . . . . . . . . 16643 1 181 DCAHA . 1 1 8 8 TYR CA C 13 . . 1 1 8 8 TYR HA H 1 . -1.358 . . 2.0 . . . . . . . . . . . 16643 1 182 DCAHA . 1 1 9 9 CYS CA C 13 . . 1 1 9 9 CYS HA H 1 . -9.806 . . 2.0 . . . . . . . . . . . 16643 1 183 DCAHA . 1 1 10 10 ARG CA C 13 . . 1 1 10 10 ARG HA H 1 . 24.289 . . 2.0 . . . . . . . . . . . 16643 1 184 DCAHA . 1 1 11 11 THR CA C 13 . . 1 1 11 11 THR HA H 1 . -21.121 . . 2.0 . . . . . . . . . . . 16643 1 185 DCAHA . 1 1 12 12 LEU CA C 13 . . 1 1 12 12 LEU HA H 1 . -26.854 . . 2.0 . . . . . . . . . . . 16643 1 186 DCAHA . 1 1 14 14 PRO CA C 13 . . 1 1 14 14 PRO HA H 1 . 30.928 . . 2.0 . . . . . . . . . . . 16643 1 187 DCAHA . 1 1 15 15 TYR CA C 13 . . 1 1 15 15 TYR HA H 1 . 25.044 . . 2.0 . . . . . . . . . . . 16643 1 188 DCAHA . 1 1 16 16 THR CA C 13 . . 1 1 16 16 THR HA H 1 . 11.617 . . 2.0 . . . . . . . . . . . 16643 1 189 DCAHA . 1 1 18 18 THR CA C 13 . . 1 1 18 18 THR HA H 1 . -28.514 . . 2.0 . . . . . . . . . . . 16643 1 190 DCAHA . 1 1 19 19 ASN CA C 13 . . 1 1 19 19 ASN HA H 1 . -44.958 . . 2.0 . . . . . . . . . . . 16643 1 191 DCAHA . 1 1 20 20 GLU CA C 13 . . 1 1 20 20 GLU HA H 1 . -6.638 . . 2.0 . . . . . . . . . . . 16643 1 192 DCAHA . 1 1 21 21 ASP CA C 13 . . 1 1 21 21 ASP HA H 1 . 33.794 . . 2.0 . . . . . . . . . . . 16643 1 193 DCAHA . 1 1 22 22 GLU CA C 13 . . 1 1 22 22 GLU HA H 1 . -52.652 . . 2.0 . . . . . . . . . . . 16643 1 194 DCAHA . 1 1 23 23 LEU CA C 13 . . 1 1 23 23 LEU HA H 1 . 36.811 . . 2.0 . . . . . . . . . . . 16643 1 195 DCAHA . 1 1 24 24 THR CA C 13 . . 1 1 24 24 THR HA H 1 . 37.264 . . 2.0 . . . . . . . . . . . 16643 1 196 DCAHA . 1 1 25 25 PHE CA C 13 . . 1 1 25 25 PHE HA H 1 . 4.828 . . 2.0 . . . . . . . . . . . 16643 1 197 DCAHA . 1 1 26 26 ARG CA C 13 . . 1 1 26 26 ARG HA H 1 . -11.466 . . 2.0 . . . . . . . . . . . 16643 1 198 DCAHA . 1 1 27 27 GLU CA C 13 . . 1 1 27 27 GLU HA H 1 . -21.876 . . 2.0 . . . . . . . . . . . 16643 1 199 DCAHA . 1 1 29 29 GLU CA C 13 . . 1 1 29 29 GLU HA H 1 . -17.651 . . 2.0 . . . . . . . . . . . 16643 1 200 DCAHA . 1 1 30 30 ILE CA C 13 . . 1 1 30 30 ILE HA H 1 . 22.932 . . 2.0 . . . . . . . . . . . 16643 1 201 DCAHA . 1 1 31 31 ILE CA C 13 . . 1 1 31 31 ILE HA H 1 . 7.694 . . 2.0 . . . . . . . . . . . 16643 1 202 DCAHA . 1 1 32 32 HIS CA C 13 . . 1 1 32 32 HIS HA H 1 . -29.871 . . 2.0 . . . . . . . . . . . 16643 1 203 DCAHA . 1 1 33 33 LEU CA C 13 . . 1 1 33 33 LEU HA H 1 . -35.303 . . 2.0 . . . . . . . . . . . 16643 1 204 DCAHA . 1 1 34 34 ILE CA C 13 . . 1 1 34 34 ILE HA H 1 . -14.483 . . 2.0 . . . . . . . . . . . 16643 1 205 DCAHA . 1 1 35 35 SER CA C 13 . . 1 1 35 35 SER HA H 1 . -51.596 . . 2.0 . . . . . . . . . . . 16643 1 206 DCAHA . 1 1 36 36 LYS CA C 13 . . 1 1 36 36 LYS HA H 1 . -20.367 . . 2.0 . . . . . . . . . . . 16643 1 207 DCAHA . 1 1 37 37 GLU CA C 13 . . 1 1 37 37 GLU HA H 1 . 42.997 . . 2.0 . . . . . . . . . . . 16643 1 208 DCAHA . 1 1 38 38 THR CA C 13 . . 1 1 38 38 THR HA H 1 . 52.954 . . 2.0 . . . . . . . . . . . 16643 1 209 DCAHA . 1 1 39 39 GLY CA C 13 . . 1 1 39 39 GLY HA H 1 . 2992.274 . . 2.0 . . . . . . . . . . . 16643 1 210 DCAHA . 1 1 40 40 GLU CA C 13 . . 1 1 40 40 GLU HA H 1 . -20.367 . . 2.0 . . . . . . . . . . . 16643 1 211 DCAHA . 1 1 41 41 ALA CA C 13 . . 1 1 41 41 ALA HA H 1 . -27.608 . . 2.0 . . . . . . . . . . . 16643 1 212 DCAHA . 1 1 42 42 GLY CA C 13 . . 1 1 42 42 GLY HA H 1 . -3.319 . . 2.0 . . . . . . . . . . . 16643 1 213 DCAHA . 1 1 43 43 TRP CA C 13 . . 1 1 43 43 TRP HA H 1 . 6.336 . . 2.0 . . . . . . . . . . . 16643 1 214 DCAHA . 1 1 44 44 TRP CA C 13 . . 1 1 44 44 TRP HA H 1 . -16.444 . . 2.0 . . . . . . . . . . . 16643 1 215 DCAHA . 1 1 45 45 LYS CA C 13 . . 1 1 45 45 LYS HA H 1 . -48.428 . . 2.0 . . . . . . . . . . . 16643 1 216 DCAHA . 1 1 46 46 GLY CA C 13 . . 1 1 46 46 GLY HA H 1 . 12.371 . . 2.0 . . . . . . . . . . . 16643 1 217 DCAHA . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU HA H 1 . -42.092 . . 2.0 . . . . . . . . . . . 16643 1 218 DCAHA . 1 1 48 48 LEU CA C 13 . . 1 1 48 48 LEU HA H 1 . -34.096 . . 2.0 . . . . . . . . . . . 16643 1 219 DCAHA . 1 1 49 49 ASN CA C 13 . . 1 1 49 49 ASN HA H 1 . -17.048 . . 2.0 . . . . . . . . . . . 16643 1 220 DCAHA . 1 1 56 56 PRO CA C 13 . . 1 1 56 56 PRO HA H 1 . -23.988 . . 2.0 . . . . . . . . . . . 16643 1 221 DCAHA . 1 1 51 51 LYS CA C 13 . . 1 1 51 51 LYS HA H 1 . 58.536 . . 2.0 . . . . . . . . . . . 16643 1 222 DCAHA . 1 1 52 52 GLU CA C 13 . . 1 1 52 52 GLU HA H 1 . 4.677 . . 2.0 . . . . . . . . . . . 16643 1 223 DCAHA . 1 1 54 54 VAL CA C 13 . . 1 1 54 54 VAL HA H 1 . -50.842 . . 2.0 . . . . . . . . . . . 16643 1 224 DCAHA . 1 1 57 57 ASP CA C 13 . . 1 1 57 57 ASP HA H 1 . 12.522 . . 2.0 . . . . . . . . . . . 16643 1 225 DCAHA . 1 1 58 58 ASN CA C 13 . . 1 1 58 58 ASN HA H 1 . -48.881 . . 2.0 . . . . . . . . . . . 16643 1 226 DCAHA . 1 1 59 59 PHE CA C 13 . . 1 1 59 59 PHE HA H 1 . 74.226 . . 2.0 . . . . . . . . . . . 16643 1 227 DCAHA . 1 1 60 60 ALA CA C 13 . . 1 1 60 60 ALA HA H 1 . -6.789 . . 2.0 . . . . . . . . . . . 16643 1 228 DCAHA . 1 1 61 61 VAL CA C 13 . . 1 1 61 61 VAL HA H 1 . -20.216 . . 2.0 . . . . . . . . . . . 16643 1 229 DCAHA . 1 1 62 62 GLN CA C 13 . . 1 1 62 62 GLN HA H 1 . 25.345 . . 2.0 . . . . . . . . . . . 16643 1 230 DCAHA . 1 1 63 63 ILE CA C 13 . . 1 1 63 63 ILE HA H 1 . 59.441 . . 2.0 . . . . . . . . . . . 16643 1 stop_ save_