data_18083 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18083 _Entry.Title ; Solution structure of a THP type 1 alpha 1 collagen fragment (772-786) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-15 _Entry.Accession_date 2011-11-15 _Entry.Last_release_date 2012-08-29 _Entry.Original_release_date 2012-08-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 I. Bertini . . . 18083 2 M. Fragai . . . 18083 3 C. Luchinat . . . 18083 4 M. Melikian . . . 18083 5 M. Toccafondi . . . 18083 6 J. Lauer . L. . 18083 7 G. Fields . B. . 18083 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 SPINE2 'Magnetic Resonance Center' . 18083 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 18083 'triple helical peptide' . 18083 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18083 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 165 18083 '15N chemical shifts' 45 18083 '1H chemical shifts' 273 18083 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 . . 2012-08-29 2011-11-15 original author . 18083 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LLP 'BMRB Entry Tracking System' 18083 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18083 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22239621 _Citation.Full_citation . _Citation.Title 'Structural basis for matrix metalloproteinase 1-catalyzed collagenolysis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 134 _Citation.Journal_issue 4 _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 2100 _Citation.Page_last 2110 _Citation.Year 2012 _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 Ivano Bertini . . . 18083 1 2 Marco Fragai . . . 18083 1 3 Claudio Luchinat . . . 18083 1 4 Maxime Melikian . . . 18083 1 5 Mirco Toccafondi . . . 18083 1 6 Janelle Lauer . L. . 18083 1 7 Gregg Fields . B. . 18083 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18083 _Assembly.ID 1 _Assembly.Name 'THP type 1 alpha 1 collagen fragment (772-786)' _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 . _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 'THP type 1 alpha 1 collagen fragment, 1' 1 $entity_1 A . yes native no no . . . 18083 1 2 'THP type 1 alpha 1 collagen fragment, 2' 1 $entity_1 B . yes native no no . . . 18083 1 3 'THP type 1 alpha 1 collagen fragment, 3' 1 $entity_1 C . yes native no no . . . 18083 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18083 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code PPGPQGIAGQRGVVGLPG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Corresponding to fragment G772-L785 of mature type 1 alpha 1 collagen' _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Area around G775-I776 collagenases cleavage site' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1463.676 _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 2LLP . "Solution Structure Of A Thp Type 1 Alpha 1 Collagen Fragment (772-786)" . . . . . 100.00 18 100.00 100.00 4.49e-01 . . . . 18083 1 2 no GB AAD49346 . "pro-alpha-1 type 1 collagen [Cavia porcellus]" . . . . . 94.44 230 100.00 100.00 9.10e+00 . . . . 18083 1 3 no GB EPQ08966 . "Collagen alpha-1(I) chain [Myotis brandtii]" . . . . . 94.44 896 100.00 100.00 2.53e+00 . . . . 18083 1 4 no GB KQL74538 . "collagen, type I, alpha 1 [Alligator mississippiensis]" . . . . . 94.44 1477 100.00 100.00 7.79e+00 . . . . 18083 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 11 PRO . 18083 1 2 12 PRO . 18083 1 3 13 GLY . 18083 1 4 14 PRO . 18083 1 5 15 GLN . 18083 1 6 16 GLY . 18083 1 7 17 ILE . 18083 1 8 18 ALA . 18083 1 9 19 GLY . 18083 1 10 20 GLN . 18083 1 11 21 ARG . 18083 1 12 22 GLY . 18083 1 13 23 VAL . 18083 1 14 24 VAL . 18083 1 15 25 GLY . 18083 1 16 26 LEU . 18083 1 17 27 PRO . 18083 1 18 28 GLY . 18083 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 . PRO 1 1 18083 1 . PRO 2 2 18083 1 . GLY 3 3 18083 1 . PRO 4 4 18083 1 . GLN 5 5 18083 1 . GLY 6 6 18083 1 . ILE 7 7 18083 1 . ALA 8 8 18083 1 . GLY 9 9 18083 1 . GLN 10 10 18083 1 . ARG 11 11 18083 1 . GLY 12 12 18083 1 . VAL 13 13 18083 1 . VAL 14 14 18083 1 . GLY 15 15 18083 1 . LEU 16 16 18083 1 . PRO 17 17 18083 1 . GLY 18 18 18083 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 18083 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'collagen type 1 alpha 1' . . 18083 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 18083 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesis from Fmoc solid-phase chemistry' . . 18083 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 18083 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'NaCl 0.15M, CaCl2 10mM, ZnCl2 0.1 mM, 20 mM tris buffer' _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 'THP type I collagen' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . . 0.4 0.8 mM . . . . 18083 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18083 1 3 'calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 18083 1 4 'zinc chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 18083 1 5 'tris buffer' [U-2H] . . . . . . 20 . . mM . . . . 18083 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18083 _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' 0.15 . M 18083 1 pH 7.2 . pH 18083 1 pressure 1 . atm 18083 1 temperature 298 . K 18083 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18083 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 18083 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18083 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500_MHz _NMR_spectrometer.Entry_ID 18083 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_900_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900_MHz _NMR_spectrometer.Entry_ID 18083 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18083 _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 1 500_MHz Bruker Avance . 500 . 1 $citations 18083 1 2 900_MHz Bruker Avance . 900 . 1 $citations 18083 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 18083 _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 3D_15N-separated_NOESY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 2 $900_MHz . . . . . . . . . . . . . . . . 18083 1 2 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 2 $900_MHz . . . . . . . . . . . . . . . . 18083 1 3 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 2 $900_MHz . . . . . . . . . . . . . . . . 18083 1 4 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 18083 1 5 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 2 $900_MHz . . . . . . . . . . . . . . . . 18083 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18083 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18083 _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 TMS 'methyl carbon' . . . . ppm 0 na indirect 1 . . . . . . . . . 18083 1 H 1 TMS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . . . . . 18083 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 na indirect 1 . . . . . . . . . 18083 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 18083 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 3D_15N-separated_NOESY . . . 18083 1 2 '2D 1H-15N HSQC' . . . 18083 1 3 '3D HNCA' . . . 18083 1 4 '3D CBCA(CO)NH' . . . 18083 1 5 '3D HNCACB' . . . 18083 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 3 3 GLY H H 1 7.630 0.020 . 1 . . . C 13 GLY H . 18083 1 2 . 1 1 3 3 GLY HA2 H 1 3.696 0.020 . 2 . . . C 13 GLY HA2 . 18083 1 3 . 1 1 3 3 GLY HA3 H 1 3.494 0.020 . 2 . . . C 13 GLY HA3 . 18083 1 4 . 1 1 3 3 GLY C C 13 170.000 0.3 . 1 . . . C 13 GLY C . 18083 1 5 . 1 1 3 3 GLY CA C 13 45.797 0.3 . 1 . . . C 13 GLY CA . 18083 1 6 . 1 1 3 3 GLY N N 15 106.480 0.3 . 1 . . . C 13 GLY N . 18083 1 7 . 1 1 4 4 PRO HA H 1 4.240 0.020 . 1 . . . C 14 PRO HA . 18083 1 8 . 1 1 4 4 PRO HB2 H 1 2.107 0.020 . 2 . . . C 14 PRO HB2 . 18083 1 9 . 1 1 4 4 PRO HB3 H 1 1.673 0.020 . 2 . . . C 14 PRO HB3 . 18083 1 10 . 1 1 4 4 PRO HG2 H 1 1.919 0.020 . 2 . . . C 14 PRO HG2 . 18083 1 11 . 1 1 4 4 PRO HG3 H 1 1.737 0.020 . 2 . . . C 14 PRO HG3 . 18083 1 12 . 1 1 4 4 PRO HD2 H 1 3.332 0.020 . 2 . . . C 14 PRO HD2 . 18083 1 13 . 1 1 4 4 PRO HD3 H 1 3.016 0.020 . 2 . . . C 14 PRO HD3 . 18083 1 14 . 1 1 4 4 PRO C C 13 176.531 0.3 . 1 . . . C 14 PRO C . 18083 1 15 . 1 1 4 4 PRO CA C 13 62.262 0.3 . 1 . . . C 14 PRO CA . 18083 1 16 . 1 1 4 4 PRO CB C 13 32.409 0.3 . 1 . . . C 14 PRO CB . 18083 1 17 . 1 1 4 4 PRO CG C 13 27.613 0.3 . 1 . . . C 14 PRO CG . 18083 1 18 . 1 1 4 4 PRO CD C 13 49.866 0.3 . 1 . . . C 14 PRO CD . 18083 1 19 . 1 1 5 5 GLN H H 1 8.311 0.020 . 1 . . . C 15 GLN H . 18083 1 20 . 1 1 5 5 GLN HA H 1 4.080 0.020 . 1 . . . C 15 GLN HA . 18083 1 21 . 1 1 5 5 GLN HB2 H 1 1.730 0.020 . 1 . . . C 15 GLN HB2 . 18083 1 22 . 1 1 5 5 GLN HB3 H 1 1.730 0.020 . 1 . . . C 15 GLN HB3 . 18083 1 23 . 1 1 5 5 GLN HG2 H 1 2.744 0.020 . 1 . . . C 15 GLN HG2 . 18083 1 24 . 1 1 5 5 GLN HG3 H 1 2.744 0.020 . 1 . . . C 15 GLN HG3 . 18083 1 25 . 1 1 5 5 GLN HE21 H 1 7.465 0.020 . 1 . . . C 15 GLN HE21 . 18083 1 26 . 1 1 5 5 GLN HE22 H 1 6.660 0.020 . 1 . . . C 15 GLN HE22 . 18083 1 27 . 1 1 5 5 GLN C C 13 176.836 0.3 . 1 . . . C 15 GLN C . 18083 1 28 . 1 1 5 5 GLN CA C 13 56.106 0.3 . 1 . . . C 15 GLN CA . 18083 1 29 . 1 1 5 5 GLN CB C 13 28.291 0.3 . 1 . . . C 15 GLN CB . 18083 1 30 . 1 1 5 5 GLN CG C 13 33.880 0.3 . 1 . . . C 15 GLN CG . 18083 1 31 . 1 1 5 5 GLN CD C 13 180.522 0.3 . 1 . . . C 15 GLN CD . 18083 1 32 . 1 1 5 5 GLN N N 15 121.428 0.3 . 1 . . . C 15 GLN N . 18083 1 33 . 1 1 5 5 GLN NE2 N 15 111.147 0.3 . 1 . . . C 15 GLN NE2 . 18083 1 34 . 1 1 6 6 GLY H H 1 7.991 0.020 . 1 . . . C 16 GLY H . 18083 1 35 . 1 1 6 6 GLY HA2 H 1 3.606 0.020 . 2 . . . C 16 GLY HA2 . 18083 1 36 . 1 1 6 6 GLY HA3 H 1 3.395 0.020 . 2 . . . C 16 GLY HA3 . 18083 1 37 . 1 1 6 6 GLY C C 13 173.067 0.3 . 1 . . . C 16 GLY C . 18083 1 38 . 1 1 6 6 GLY CA C 13 45.203 0.3 . 1 . . . C 16 GLY CA . 18083 1 39 . 1 1 6 6 GLY N N 15 109.188 0.3 . 1 . . . C 16 GLY N . 18083 1 40 . 1 1 7 7 ILE H H 1 7.840 0.020 . 1 . . . C 17 ILE H . 18083 1 41 . 1 1 7 7 ILE HA H 1 4.016 0.020 . 1 . . . C 17 ILE HA . 18083 1 42 . 1 1 7 7 ILE HB H 1 1.806 0.020 . 1 . . . C 17 ILE HB . 18083 1 43 . 1 1 7 7 ILE HG12 H 1 1.200 0.020 . 2 . . . C 17 ILE HG12 . 18083 1 44 . 1 1 7 7 ILE HG13 H 1 0.988 0.020 . 2 . . . C 17 ILE HG13 . 18083 1 45 . 1 1 7 7 ILE HG21 H 1 0.873 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 46 . 1 1 7 7 ILE HG22 H 1 0.873 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 47 . 1 1 7 7 ILE HG23 H 1 0.873 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 48 . 1 1 7 7 ILE HD11 H 1 0.700 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 49 . 1 1 7 7 ILE HD12 H 1 0.700 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 50 . 1 1 7 7 ILE HD13 H 1 0.700 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 51 . 1 1 7 7 ILE C C 13 175.904 0.3 . 1 . . . C 17 ILE C . 18083 1 52 . 1 1 7 7 ILE CA C 13 61.735 0.3 . 1 . . . C 17 ILE CA . 18083 1 53 . 1 1 7 7 ILE CB C 13 39.731 0.3 . 1 . . . C 17 ILE CB . 18083 1 54 . 1 1 7 7 ILE CG1 C 13 26.036 0.3 . 1 . . . C 17 ILE CG1 . 18083 1 55 . 1 1 7 7 ILE CG2 C 13 17.861 0.3 . 1 . . . C 17 ILE CG2 . 18083 1 56 . 1 1 7 7 ILE CD1 C 13 13.984 0.3 . 1 . . . C 17 ILE CD1 . 18083 1 57 . 1 1 7 7 ILE N N 15 114.253 0.3 . 1 . . . C 17 ILE N . 18083 1 58 . 1 1 8 8 ALA H H 1 8.144 0.020 . 1 . . . C 18 ALA H . 18083 1 59 . 1 1 8 8 ALA HA H 1 4.262 0.020 . 1 . . . C 18 ALA HA . 18083 1 60 . 1 1 8 8 ALA HB1 H 1 1.167 0.020 . 1 . . . C 18 ALA HB . 18083 1 61 . 1 1 8 8 ALA HB2 H 1 1.167 0.020 . 1 . . . C 18 ALA HB . 18083 1 62 . 1 1 8 8 ALA HB3 H 1 1.167 0.020 . 1 . . . C 18 ALA HB . 18083 1 63 . 1 1 8 8 ALA C C 13 179.840 0.3 . 1 . . . C 18 ALA C . 18083 1 64 . 1 1 8 8 ALA CA C 13 52.462 0.3 . 1 . . . C 18 ALA CA . 18083 1 65 . 1 1 8 8 ALA CB C 13 19.764 0.3 . 1 . . . C 18 ALA CB . 18083 1 66 . 1 1 8 8 ALA N N 15 124.558 0.3 . 1 . . . C 18 ALA N . 18083 1 67 . 1 1 9 9 GLY H H 1 8.431 0.020 . 1 . . . C 19 GLY H . 18083 1 68 . 1 1 9 9 GLY HA2 H 1 3.502 0.020 . 2 . . . C 19 GLY HA2 . 18083 1 69 . 1 1 9 9 GLY HA3 H 1 3.395 0.020 . 2 . . . C 19 GLY HA3 . 18083 1 70 . 1 1 9 9 GLY C C 13 172.844 0.3 . 1 . . . C 19 GLY C . 18083 1 71 . 1 1 9 9 GLY CA C 13 45.178 0.3 . 1 . . . C 19 GLY CA . 18083 1 72 . 1 1 9 9 GLY N N 15 105.531 0.3 . 1 . . . C 19 GLY N . 18083 1 73 . 1 1 10 10 GLN H H 1 8.543 0.020 . 1 . . . C 20 GLN H . 18083 1 74 . 1 1 10 10 GLN HA H 1 3.951 0.020 . 1 . . . C 20 GLN HA . 18083 1 75 . 1 1 10 10 GLN HB2 H 1 1.878 0.020 . 2 . . . C 20 GLN HB2 . 18083 1 76 . 1 1 10 10 GLN HB3 H 1 1.707 0.020 . 2 . . . C 20 GLN HB3 . 18083 1 77 . 1 1 10 10 GLN HG2 H 1 2.282 0.020 . 1 . . . C 20 GLN HG2 . 18083 1 78 . 1 1 10 10 GLN HG3 H 1 2.282 0.020 . 1 . . . C 20 GLN HG3 . 18083 1 79 . 1 1 10 10 GLN HE21 H 1 7.421 0.020 . 1 . . . C 20 GLN HE21 . 18083 1 80 . 1 1 10 10 GLN HE22 H 1 6.705 0.020 . 1 . . . C 20 GLN HE22 . 18083 1 81 . 1 1 10 10 GLN C C 13 175.693 0.3 . 1 . . . C 20 GLN C . 18083 1 82 . 1 1 10 10 GLN CA C 13 55.744 0.3 . 1 . . . C 20 GLN CA . 18083 1 83 . 1 1 10 10 GLN CB C 13 29.979 0.3 . 1 . . . C 20 GLN CB . 18083 1 84 . 1 1 10 10 GLN CG C 13 34.010 0.3 . 1 . . . C 20 GLN CG . 18083 1 85 . 1 1 10 10 GLN CD C 13 180.904 0.3 . 1 . . . C 20 GLN CD . 18083 1 86 . 1 1 10 10 GLN N N 15 120.232 0.3 . 1 . . . C 20 GLN N . 18083 1 87 . 1 1 10 10 GLN NE2 N 15 112.039 0.3 . 1 . . . C 20 GLN NE2 . 18083 1 88 . 1 1 11 11 ARG H H 1 8.338 0.020 . 1 . . . C 21 ARG H . 18083 1 89 . 1 1 11 11 ARG HA H 1 4.230 0.020 . 1 . . . C 21 ARG HA . 18083 1 90 . 1 1 11 11 ARG HB2 H 1 1.634 0.020 . 2 . . . C 21 ARG HB2 . 18083 1 91 . 1 1 11 11 ARG HB3 H 1 1.550 0.020 . 2 . . . C 21 ARG HB3 . 18083 1 92 . 1 1 11 11 ARG HG2 H 1 1.881 0.020 . 2 . . . C 21 ARG HG2 . 18083 1 93 . 1 1 11 11 ARG HG3 H 1 1.275 0.020 . 2 . . . C 21 ARG HG3 . 18083 1 94 . 1 1 11 11 ARG HD2 H 1 3.032 0.020 . 2 . . . C 21 ARG HD2 . 18083 1 95 . 1 1 11 11 ARG HD3 H 1 2.976 0.020 . 2 . . . C 21 ARG HD3 . 18083 1 96 . 1 1 11 11 ARG C C 13 177.592 0.3 . 1 . . . C 21 ARG C . 18083 1 97 . 1 1 11 11 ARG CA C 13 56.907 0.3 . 1 . . . C 21 ARG CA . 18083 1 98 . 1 1 11 11 ARG CB C 13 30.331 0.3 . 1 . . . C 21 ARG CB . 18083 1 99 . 1 1 11 11 ARG CG C 13 27.547 0.3 . 1 . . . C 21 ARG CG . 18083 1 100 . 1 1 11 11 ARG CD C 13 44.146 0.3 . 1 . . . C 21 ARG CD . 18083 1 101 . 1 1 11 11 ARG N N 15 124.156 0.3 . 1 . . . C 21 ARG N . 18083 1 102 . 1 1 12 12 GLY H H 1 8.252 0.020 . 1 . . . C 22 GLY H . 18083 1 103 . 1 1 12 12 GLY HA2 H 1 3.421 0.020 . 2 . . . C 22 GLY HA2 . 18083 1 104 . 1 1 12 12 GLY HA3 H 1 3.596 0.020 . 2 . . . C 22 GLY HA3 . 18083 1 105 . 1 1 12 12 GLY C C 13 173.058 0.3 . 1 . . . C 22 GLY C . 18083 1 106 . 1 1 12 12 GLY CA C 13 45.016 0.3 . 1 . . . C 22 GLY CA . 18083 1 107 . 1 1 12 12 GLY N N 15 109.917 0.3 . 1 . . . C 22 GLY N . 18083 1 108 . 1 1 13 13 VAL H H 1 7.758 0.020 . 1 . . . C 23 VAL H . 18083 1 109 . 1 1 13 13 VAL HA H 1 3.989 0.020 . 1 . . . C 23 VAL HA . 18083 1 110 . 1 1 13 13 VAL HB H 1 2.068 0.020 . 1 . . . C 23 VAL HB . 18083 1 111 . 1 1 13 13 VAL HG11 H 1 0.885 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 112 . 1 1 13 13 VAL HG12 H 1 0.885 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 113 . 1 1 13 13 VAL HG13 H 1 0.885 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 114 . 1 1 13 13 VAL HG21 H 1 0.788 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 115 . 1 1 13 13 VAL HG22 H 1 0.788 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 116 . 1 1 13 13 VAL HG23 H 1 0.788 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 117 . 1 1 13 13 VAL C C 13 175.387 0.3 . 1 . . . C 23 VAL C . 18083 1 118 . 1 1 13 13 VAL CA C 13 61.607 0.3 . 1 . . . C 23 VAL CA . 18083 1 119 . 1 1 13 13 VAL CB C 13 33.277 0.3 . 1 . . . C 23 VAL CB . 18083 1 120 . 1 1 13 13 VAL CG1 C 13 21.503 0.3 . 1 . . . C 23 VAL CG1 . 18083 1 121 . 1 1 13 13 VAL CG2 C 13 19.392 0.3 . 1 . . . C 23 VAL CG2 . 18083 1 122 . 1 1 13 13 VAL N N 15 115.234 0.3 . 1 . . . C 23 VAL N . 18083 1 123 . 1 1 14 14 VAL H H 1 7.608 0.020 . 1 . . . C 24 VAL H . 18083 1 124 . 1 1 14 14 VAL HA H 1 4.017 0.020 . 1 . . . C 24 VAL HA . 18083 1 125 . 1 1 14 14 VAL HB H 1 1.789 0.020 . 1 . . . C 24 VAL HB . 18083 1 126 . 1 1 14 14 VAL HG11 H 1 0.897 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 127 . 1 1 14 14 VAL HG12 H 1 0.897 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 128 . 1 1 14 14 VAL HG13 H 1 0.897 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 129 . 1 1 14 14 VAL HG21 H 1 0.811 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 130 . 1 1 14 14 VAL HG22 H 1 0.811 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 131 . 1 1 14 14 VAL HG23 H 1 0.811 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 132 . 1 1 14 14 VAL C C 13 176.153 0.3 . 1 . . . C 24 VAL C . 18083 1 133 . 1 1 14 14 VAL CA C 13 62.377 0.3 . 1 . . . C 24 VAL CA . 18083 1 134 . 1 1 14 14 VAL CB C 13 32.190 0.3 . 1 . . . C 24 VAL CB . 18083 1 135 . 1 1 14 14 VAL CG1 C 13 22.443 0.3 . 1 . . . C 24 VAL CG1 . 18083 1 136 . 1 1 14 14 VAL CG2 C 13 20.582 0.3 . 1 . . . C 24 VAL CG2 . 18083 1 137 . 1 1 14 14 VAL N N 15 122.830 0.3 . 1 . . . C 24 VAL N . 18083 1 138 . 1 1 15 15 GLY H H 1 8.065 0.020 . 1 . . . C 25 GLY H . 18083 1 139 . 1 1 15 15 GLY HA2 H 1 3.553 0.020 . 2 . . . C 25 GLY HA2 . 18083 1 140 . 1 1 15 15 GLY HA3 H 1 3.434 0.020 . 2 . . . C 25 GLY HA3 . 18083 1 141 . 1 1 15 15 GLY C C 13 173.301 0.3 . 1 . . . C 25 GLY C . 18083 1 142 . 1 1 15 15 GLY CA C 13 45.398 0.3 . 1 . . . C 25 GLY CA . 18083 1 143 . 1 1 15 15 GLY N N 15 109.681 0.3 . 1 . . . C 25 GLY N . 18083 1 144 . 1 1 16 16 LEU H H 1 8.538 0.020 . 1 . . . C 26 LEU H . 18083 1 145 . 1 1 16 16 LEU HA H 1 4.237 0.020 . 1 . . . C 26 LEU HA . 18083 1 146 . 1 1 16 16 LEU HB2 H 1 1.371 0.020 . 1 . . . C 26 LEU HB2 . 18083 1 147 . 1 1 16 16 LEU HB3 H 1 1.371 0.020 . 1 . . . C 26 LEU HB3 . 18083 1 148 . 1 1 16 16 LEU HG H 1 1.500 0.020 . 1 . . . C 26 LEU HG . 18083 1 149 . 1 1 16 16 LEU HD11 H 1 0.790 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 150 . 1 1 16 16 LEU HD12 H 1 0.790 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 151 . 1 1 16 16 LEU HD13 H 1 0.790 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 152 . 1 1 16 16 LEU HD21 H 1 0.805 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 153 . 1 1 16 16 LEU HD22 H 1 0.805 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 154 . 1 1 16 16 LEU HD23 H 1 0.805 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 155 . 1 1 16 16 LEU C C 13 174.653 0.3 . 1 . . . C 26 LEU C . 18083 1 156 . 1 1 16 16 LEU CA C 13 53.936 0.3 . 1 . . . C 26 LEU CA . 18083 1 157 . 1 1 16 16 LEU CB C 13 41.309 0.3 . 1 . . . C 26 LEU CB . 18083 1 158 . 1 1 16 16 LEU CG C 13 27.687 0.3 . 1 . . . C 26 LEU CG . 18083 1 159 . 1 1 16 16 LEU CD1 C 13 23.239 0.3 . 1 . . . C 26 LEU CD1 . 18083 1 160 . 1 1 16 16 LEU CD2 C 13 22.825 0.3 . 1 . . . C 26 LEU CD2 . 18083 1 161 . 1 1 16 16 LEU N N 15 121.724 0.3 . 1 . . . C 26 LEU N . 18083 1 162 . 2 1 3 3 GLY H H 1 7.688 0.020 . 1 . . . C 13 GLY H . 18083 1 163 . 2 1 3 3 GLY HA2 H 1 3.623 0.020 . 2 . . . C 13 GLY HA2 . 18083 1 164 . 2 1 3 3 GLY HA3 H 1 3.412 0.020 . 2 . . . C 13 GLY HA3 . 18083 1 165 . 2 1 3 3 GLY C C 13 170.077 0.3 . 1 . . . C 13 GLY C . 18083 1 166 . 2 1 3 3 GLY CA C 13 45.801 0.3 . 1 . . . C 13 GLY CA . 18083 1 167 . 2 1 3 3 GLY N N 15 106.501 0.3 . 1 . . . C 13 GLY N . 18083 1 168 . 2 1 4 4 PRO HA H 1 4.297 0.020 . 1 . . . C 14 PRO HA . 18083 1 169 . 2 1 4 4 PRO HB2 H 1 2.154 0.020 . 2 . . . C 14 PRO HB2 . 18083 1 170 . 2 1 4 4 PRO HB3 H 1 1.739 0.020 . 2 . . . C 14 PRO HB3 . 18083 1 171 . 2 1 4 4 PRO HG2 H 1 1.894 0.020 . 2 . . . C 14 PRO HG2 . 18083 1 172 . 2 1 4 4 PRO HG3 H 1 1.798 0.020 . 2 . . . C 14 PRO HG3 . 18083 1 173 . 2 1 4 4 PRO HD2 H 1 3.319 0.020 . 2 . . . C 14 PRO HD2 . 18083 1 174 . 2 1 4 4 PRO HD3 H 1 3.031 0.020 . 2 . . . C 14 PRO HD3 . 18083 1 175 . 2 1 4 4 PRO C C 13 176.676 0.3 . 1 . . . C 14 PRO C . 18083 1 176 . 2 1 4 4 PRO CA C 13 62.235 0.3 . 1 . . . C 14 PRO CA . 18083 1 177 . 2 1 4 4 PRO CB C 13 32.440 0.3 . 1 . . . C 14 PRO CB . 18083 1 178 . 2 1 4 4 PRO CG C 13 27.341 0.3 . 1 . . . C 14 PRO CG . 18083 1 179 . 2 1 4 4 PRO CD C 13 49.726 0.3 . 1 . . . C 14 PRO CD . 18083 1 180 . 2 1 5 5 GLN H H 1 8.438 0.020 . 1 . . . C 15 GLN H . 18083 1 181 . 2 1 5 5 GLN HA H 1 4.062 0.020 . 1 . . . C 15 GLN HA . 18083 1 182 . 2 1 5 5 GLN HB2 H 1 1.744 0.020 . 1 . . . C 15 GLN HB2 . 18083 1 183 . 2 1 5 5 GLN HB3 H 1 1.744 0.020 . 1 . . . C 15 GLN HB3 . 18083 1 184 . 2 1 5 5 GLN HG2 H 1 2.787 0.020 . 1 . . . C 15 GLN HG2 . 18083 1 185 . 2 1 5 5 GLN HG3 H 1 2.787 0.020 . 1 . . . C 15 GLN HG3 . 18083 1 186 . 2 1 5 5 GLN HE21 H 1 7.480 0.020 . 1 . . . C 15 GLN HE21 . 18083 1 187 . 2 1 5 5 GLN HE22 H 1 6.669 0.020 . 1 . . . C 15 GLN HE22 . 18083 1 188 . 2 1 5 5 GLN C C 13 176.916 0.3 . 1 . . . C 15 GLN C . 18083 1 189 . 2 1 5 5 GLN CA C 13 56.059 0.3 . 1 . . . C 15 GLN CA . 18083 1 190 . 2 1 5 5 GLN CB C 13 28.318 0.3 . 1 . . . C 15 GLN CB . 18083 1 191 . 2 1 5 5 GLN CG C 13 33.747 0.3 . 1 . . . C 15 GLN CG . 18083 1 192 . 2 1 5 5 GLN CD C 13 180.480 0.3 . 1 . . . C 15 GLN CD . 18083 1 193 . 2 1 5 5 GLN N N 15 121.634 0.3 . 1 . . . C 15 GLN N . 18083 1 194 . 2 1 5 5 GLN NE2 N 15 111.346 0.3 . 1 . . . C 15 GLN NE2 . 18083 1 195 . 2 1 6 6 GLY H H 1 8.074 0.020 . 1 . . . C 16 GLY H . 18083 1 196 . 2 1 6 6 GLY HA2 H 1 3.609 0.020 . 2 . . . C 16 GLY HA2 . 18083 1 197 . 2 1 6 6 GLY HA3 H 1 3.428 0.020 . 2 . . . C 16 GLY HA3 . 18083 1 198 . 2 1 6 6 GLY C C 13 172.875 0.3 . 1 . . . C 16 GLY C . 18083 1 199 . 2 1 6 6 GLY CA C 13 45.359 0.3 . 1 . . . C 16 GLY CA . 18083 1 200 . 2 1 6 6 GLY N N 15 108.801 0.3 . 1 . . . C 16 GLY N . 18083 1 201 . 2 1 7 7 ILE H H 1 8.203 0.020 . 1 . . . C 17 ILE H . 18083 1 202 . 2 1 7 7 ILE HA H 1 3.945 0.020 . 1 . . . C 17 ILE HA . 18083 1 203 . 2 1 7 7 ILE HB H 1 1.781 0.020 . 1 . . . C 17 ILE HB . 18083 1 204 . 2 1 7 7 ILE HG12 H 1 1.195 0.020 . 2 . . . C 17 ILE HG12 . 18083 1 205 . 2 1 7 7 ILE HG13 H 1 1.007 0.020 . 2 . . . C 17 ILE HG13 . 18083 1 206 . 2 1 7 7 ILE HG21 H 1 0.844 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 207 . 2 1 7 7 ILE HG22 H 1 0.844 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 208 . 2 1 7 7 ILE HG23 H 1 0.844 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 209 . 2 1 7 7 ILE HD11 H 1 0.707 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 210 . 2 1 7 7 ILE HD12 H 1 0.707 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 211 . 2 1 7 7 ILE HD13 H 1 0.707 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 212 . 2 1 7 7 ILE C C 13 175.516 0.3 . 1 . . . C 17 ILE C . 18083 1 213 . 2 1 7 7 ILE CA C 13 61.803 0.3 . 1 . . . C 17 ILE CA . 18083 1 214 . 2 1 7 7 ILE CB C 13 39.240 0.3 . 1 . . . C 17 ILE CB . 18083 1 215 . 2 1 7 7 ILE CG1 C 13 26.190 0.3 . 1 . . . C 17 ILE CG1 . 18083 1 216 . 2 1 7 7 ILE CG2 C 13 17.780 0.3 . 1 . . . C 17 ILE CG2 . 18083 1 217 . 2 1 7 7 ILE CD1 C 13 13.789 0.3 . 1 . . . C 17 ILE CD1 . 18083 1 218 . 2 1 7 7 ILE N N 15 116.183 0.3 . 1 . . . C 17 ILE N . 18083 1 219 . 2 1 8 8 ALA H H 1 8.074 0.020 . 1 . . . C 18 ALA H . 18083 1 220 . 2 1 8 8 ALA HA H 1 4.246 0.020 . 1 . . . C 18 ALA HA . 18083 1 221 . 2 1 8 8 ALA HB1 H 1 1.156 0.020 . 1 . . . C 18 ALA HB . 18083 1 222 . 2 1 8 8 ALA HB2 H 1 1.156 0.020 . 1 . . . C 18 ALA HB . 18083 1 223 . 2 1 8 8 ALA HB3 H 1 1.156 0.020 . 1 . . . C 18 ALA HB . 18083 1 224 . 2 1 8 8 ALA C C 13 179.637 0.3 . 1 . . . C 18 ALA C . 18083 1 225 . 2 1 8 8 ALA CA C 13 52.501 0.3 . 1 . . . C 18 ALA CA . 18083 1 226 . 2 1 8 8 ALA CB C 13 19.566 0.3 . 1 . . . C 18 ALA CB . 18083 1 227 . 2 1 8 8 ALA N N 15 125.039 0.3 . 1 . . . C 18 ALA N . 18083 1 228 . 2 1 9 9 GLY H H 1 8.455 0.020 . 1 . . . C 19 GLY H . 18083 1 229 . 2 1 9 9 GLY HA2 H 1 3.509 0.020 . 2 . . . C 19 GLY HA2 . 18083 1 230 . 2 1 9 9 GLY HA3 H 1 3.318 0.020 . 2 . . . C 19 GLY HA3 . 18083 1 231 . 2 1 9 9 GLY C C 13 173.329 0.3 . 1 . . . C 19 GLY C . 18083 1 232 . 2 1 9 9 GLY CA C 13 44.913 0.3 . 1 . . . C 19 GLY CA . 18083 1 233 . 2 1 9 9 GLY N N 15 106.023 0.3 . 1 . . . C 19 GLY N . 18083 1 234 . 2 1 10 10 GLN H H 1 8.196 0.020 . 1 . . . C 20 GLN H . 18083 1 235 . 2 1 10 10 GLN HA H 1 4.012 0.020 . 1 . . . C 20 GLN HA . 18083 1 236 . 2 1 10 10 GLN HB2 H 1 1.908 0.020 . 2 . . . C 20 GLN HB2 . 18083 1 237 . 2 1 10 10 GLN HB3 H 1 1.635 0.020 . 2 . . . C 20 GLN HB3 . 18083 1 238 . 2 1 10 10 GLN HG2 H 1 2.392 0.020 . 1 . . . C 20 GLN HG2 . 18083 1 239 . 2 1 10 10 GLN HG3 H 1 2.392 0.020 . 1 . . . C 20 GLN HG3 . 18083 1 240 . 2 1 10 10 GLN HE21 H 1 7.471 0.020 . 1 . . . C 20 GLN HE21 . 18083 1 241 . 2 1 10 10 GLN HE22 H 1 6.699 0.020 . 1 . . . C 20 GLN HE22 . 18083 1 242 . 2 1 10 10 GLN C C 13 175.586 0.3 . 1 . . . C 20 GLN C . 18083 1 243 . 2 1 10 10 GLN CA C 13 55.495 0.3 . 1 . . . C 20 GLN CA . 18083 1 244 . 2 1 10 10 GLN CB C 13 30.213 0.3 . 1 . . . C 20 GLN CB . 18083 1 245 . 2 1 10 10 GLN CG C 13 34.139 0.3 . 1 . . . C 20 GLN CG . 18083 1 246 . 2 1 10 10 GLN CD C 13 180.677 0.3 . 1 . . . C 20 GLN CD . 18083 1 247 . 2 1 10 10 GLN N N 15 119.915 0.3 . 1 . . . C 20 GLN N . 18083 1 248 . 2 1 10 10 GLN NE2 N 15 112.538 0.3 . 1 . . . C 20 GLN NE2 . 18083 1 249 . 2 1 11 11 ARG H H 1 8.411 0.020 . 1 . . . C 21 ARG H . 18083 1 250 . 2 1 11 11 ARG HA H 1 4.213 0.020 . 1 . . . C 21 ARG HA . 18083 1 251 . 2 1 11 11 ARG HB2 H 1 1.613 0.020 . 2 . . . C 21 ARG HB2 . 18083 1 252 . 2 1 11 11 ARG HB3 H 1 1.536 0.020 . 2 . . . C 21 ARG HB3 . 18083 1 253 . 2 1 11 11 ARG HG2 H 1 1.904 0.020 . 2 . . . C 21 ARG HG2 . 18083 1 254 . 2 1 11 11 ARG HG3 H 1 1.284 0.020 . 2 . . . C 21 ARG HG3 . 18083 1 255 . 2 1 11 11 ARG HD2 H 1 3.101 0.020 . 2 . . . C 21 ARG HD2 . 18083 1 256 . 2 1 11 11 ARG HD3 H 1 2.964 0.020 . 2 . . . C 21 ARG HD3 . 18083 1 257 . 2 1 11 11 ARG C C 13 177.484 0.3 . 1 . . . C 21 ARG C . 18083 1 258 . 2 1 11 11 ARG CA C 13 57.092 0.3 . 1 . . . C 21 ARG CA . 18083 1 259 . 2 1 11 11 ARG CB C 13 30.412 0.3 . 1 . . . C 21 ARG CB . 18083 1 260 . 2 1 11 11 ARG CG C 13 27.668 0.3 . 1 . . . C 21 ARG CG . 18083 1 261 . 2 1 11 11 ARG CD C 13 44.316 0.3 . 1 . . . C 21 ARG CD . 18083 1 262 . 2 1 11 11 ARG N N 15 124.136 0.3 . 1 . . . C 21 ARG N . 18083 1 263 . 2 1 12 12 GLY H H 1 8.265 0.020 . 1 . . . C 22 GLY H . 18083 1 264 . 2 1 12 12 GLY HA2 H 1 3.571 0.020 . 2 . . . C 22 GLY HA2 . 18083 1 265 . 2 1 12 12 GLY HA3 H 1 3.430 0.020 . 2 . . . C 22 GLY HA3 . 18083 1 266 . 2 1 12 12 GLY C C 13 172.953 0.3 . 1 . . . C 22 GLY C . 18083 1 267 . 2 1 12 12 GLY CA C 13 45.207 0.3 . 1 . . . C 22 GLY CA . 18083 1 268 . 2 1 12 12 GLY N N 15 109.591 0.3 . 1 . . . C 22 GLY N . 18083 1 269 . 2 1 13 13 VAL H H 1 8.197 0.020 . 1 . . . C 23 VAL H . 18083 1 270 . 2 1 13 13 VAL HA H 1 3.922 0.020 . 1 . . . C 23 VAL HA . 18083 1 271 . 2 1 13 13 VAL HB H 1 1.999 0.020 . 1 . . . C 23 VAL HB . 18083 1 272 . 2 1 13 13 VAL HG11 H 1 0.896 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 273 . 2 1 13 13 VAL HG12 H 1 0.896 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 274 . 2 1 13 13 VAL HG13 H 1 0.896 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 275 . 2 1 13 13 VAL HG21 H 1 0.815 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 276 . 2 1 13 13 VAL HG22 H 1 0.815 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 277 . 2 1 13 13 VAL HG23 H 1 0.815 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 278 . 2 1 13 13 VAL C C 13 175.000 0.3 . 1 . . . C 23 VAL C . 18083 1 279 . 2 1 13 13 VAL CA C 13 62.060 0.3 . 1 . . . C 23 VAL CA . 18083 1 280 . 2 1 13 13 VAL CB C 13 33.159 0.3 . 1 . . . C 23 VAL CB . 18083 1 281 . 2 1 13 13 VAL CG1 C 13 21.839 0.3 . 1 . . . C 23 VAL CG1 . 18083 1 282 . 2 1 13 13 VAL CG2 C 13 20.344 0.3 . 1 . . . C 23 VAL CG2 . 18083 1 283 . 2 1 13 13 VAL N N 15 117.500 0.3 . 1 . . . C 23 VAL N . 18083 1 284 . 2 1 14 14 VAL H H 1 7.451 0.020 . 1 . . . C 24 VAL H . 18083 1 285 . 2 1 14 14 VAL HA H 1 3.896 0.020 . 1 . . . C 24 VAL HA . 18083 1 286 . 2 1 14 14 VAL HB H 1 1.758 0.020 . 1 . . . C 24 VAL HB . 18083 1 287 . 2 1 14 14 VAL HG11 H 1 0.889 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 288 . 2 1 14 14 VAL HG12 H 1 0.889 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 289 . 2 1 14 14 VAL HG13 H 1 0.889 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 290 . 2 1 14 14 VAL HG21 H 1 0.822 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 291 . 2 1 14 14 VAL HG22 H 1 0.822 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 292 . 2 1 14 14 VAL HG23 H 1 0.822 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 293 . 2 1 14 14 VAL C C 13 175.271 0.3 . 1 . . . C 24 VAL C . 18083 1 294 . 2 1 14 14 VAL CA C 13 62.293 0.3 . 1 . . . C 24 VAL CA . 18083 1 295 . 2 1 14 14 VAL CB C 13 31.979 0.3 . 1 . . . C 24 VAL CB . 18083 1 296 . 2 1 14 14 VAL CG1 C 13 22.300 0.3 . 1 . . . C 24 VAL CG1 . 18083 1 297 . 2 1 14 14 VAL CG2 C 13 20.421 0.3 . 1 . . . C 24 VAL CG2 . 18083 1 298 . 2 1 14 14 VAL N N 15 123.131 0.3 . 1 . . . C 24 VAL N . 18083 1 299 . 2 1 15 15 GLY H H 1 7.906 0.020 . 1 . . . C 25 GLY H . 18083 1 300 . 2 1 15 15 GLY HA2 H 1 3.553 0.020 . 2 . . . C 25 GLY HA2 . 18083 1 301 . 2 1 15 15 GLY HA3 H 1 3.426 0.020 . 2 . . . C 25 GLY HA3 . 18083 1 302 . 2 1 15 15 GLY C C 13 173.395 0.3 . 1 . . . C 25 GLY C . 18083 1 303 . 2 1 15 15 GLY CA C 13 45.134 0.3 . 1 . . . C 25 GLY CA . 18083 1 304 . 2 1 15 15 GLY N N 15 108.340 0.3 . 1 . . . C 25 GLY N . 18083 1 305 . 2 1 16 16 LEU H H 1 8.187 0.020 . 1 . . . C 26 LEU H . 18083 1 306 . 2 1 16 16 LEU HA H 1 4.224 0.020 . 1 . . . C 26 LEU HA . 18083 1 307 . 2 1 16 16 LEU HB2 H 1 1.326 0.020 . 1 . . . C 26 LEU HB2 . 18083 1 308 . 2 1 16 16 LEU HB3 H 1 1.326 0.020 . 1 . . . C 26 LEU HB3 . 18083 1 309 . 2 1 16 16 LEU HG H 1 1.645 0.020 . 1 . . . C 26 LEU HG . 18083 1 310 . 2 1 16 16 LEU HD11 H 1 0.768 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 311 . 2 1 16 16 LEU HD12 H 1 0.768 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 312 . 2 1 16 16 LEU HD13 H 1 0.768 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 313 . 2 1 16 16 LEU HD21 H 1 0.791 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 314 . 2 1 16 16 LEU HD22 H 1 0.791 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 315 . 2 1 16 16 LEU HD23 H 1 0.791 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 316 . 2 1 16 16 LEU C C 13 175.095 0.3 . 1 . . . C 26 LEU C . 18083 1 317 . 2 1 16 16 LEU CA C 13 53.762 0.3 . 1 . . . C 26 LEU CA . 18083 1 318 . 2 1 16 16 LEU CB C 13 41.228 0.3 . 1 . . . C 26 LEU CB . 18083 1 319 . 2 1 16 16 LEU CG C 13 27.169 0.3 . 1 . . . C 26 LEU CG . 18083 1 320 . 2 1 16 16 LEU CD1 C 13 22.997 0.3 . 1 . . . C 26 LEU CD1 . 18083 1 321 . 2 1 16 16 LEU CD2 C 13 22.506 0.3 . 1 . . . C 26 LEU CD2 . 18083 1 322 . 2 1 16 16 LEU N N 15 120.232 0.3 . 1 . . . C 26 LEU N . 18083 1 323 . 3 1 3 3 GLY H H 1 7.956 0.020 . 1 . . . C 13 GLY H . 18083 1 324 . 3 1 3 3 GLY HA2 H 1 3.638 0.020 . 2 . . . C 13 GLY HA2 . 18083 1 325 . 3 1 3 3 GLY HA3 H 1 3.379 0.020 . 2 . . . C 13 GLY HA3 . 18083 1 326 . 3 1 3 3 GLY C C 13 170.354 0.3 . 1 . . . C 13 GLY C . 18083 1 327 . 3 1 3 3 GLY CA C 13 45.596 0.3 . 1 . . . C 13 GLY CA . 18083 1 328 . 3 1 3 3 GLY N N 15 106.797 0.3 . 1 . . . C 13 GLY N . 18083 1 329 . 3 1 4 4 PRO HA H 1 4.341 0.020 . 1 . . . C 14 PRO HA . 18083 1 330 . 3 1 4 4 PRO HB2 H 1 2.146 0.020 . 2 . . . C 14 PRO HB2 . 18083 1 331 . 3 1 4 4 PRO HB3 H 1 1.758 0.020 . 2 . . . C 14 PRO HB3 . 18083 1 332 . 3 1 4 4 PRO HG2 H 1 1.829 0.020 . 2 . . . C 14 PRO HG2 . 18083 1 333 . 3 1 4 4 PRO HG3 H 1 1.569 0.020 . 2 . . . C 14 PRO HG3 . 18083 1 334 . 3 1 4 4 PRO HD2 H 1 3.352 0.020 . 2 . . . C 14 PRO HD2 . 18083 1 335 . 3 1 4 4 PRO HD3 H 1 3.006 0.020 . 2 . . . C 14 PRO HD3 . 18083 1 336 . 3 1 4 4 PRO C C 13 176.264 0.3 . 1 . . . C 14 PRO C . 18083 1 337 . 3 1 4 4 PRO CA C 13 62.203 0.3 . 1 . . . C 14 PRO CA . 18083 1 338 . 3 1 4 4 PRO CB C 13 32.470 0.3 . 1 . . . C 14 PRO CB . 18083 1 339 . 3 1 4 4 PRO CG C 13 27.252 0.3 . 1 . . . C 14 PRO CG . 18083 1 340 . 3 1 4 4 PRO CD C 13 49.794 0.3 . 1 . . . C 14 PRO CD . 18083 1 341 . 3 1 5 5 GLN H H 1 8.370 0.020 . 1 . . . C 15 GLN H . 18083 1 342 . 3 1 5 5 GLN HA H 1 4.265 0.020 . 1 . . . C 15 GLN HA . 18083 1 343 . 3 1 5 5 GLN HB2 H 1 1.711 0.020 . 1 . . . C 15 GLN HB2 . 18083 1 344 . 3 1 5 5 GLN HB3 H 1 1.711 0.020 . 1 . . . C 15 GLN HB3 . 18083 1 345 . 3 1 5 5 GLN HG2 H 1 2.847 0.020 . 1 . . . C 15 GLN HG2 . 18083 1 346 . 3 1 5 5 GLN HG3 H 1 2.847 0.020 . 1 . . . C 15 GLN HG3 . 18083 1 347 . 3 1 5 5 GLN HE21 H 1 7.473 0.020 . 1 . . . C 15 GLN HE21 . 18083 1 348 . 3 1 5 5 GLN HE22 H 1 6.852 0.020 . 1 . . . C 15 GLN HE22 . 18083 1 349 . 3 1 5 5 GLN C C 13 177.279 0.3 . 1 . . . C 15 GLN C . 18083 1 350 . 3 1 5 5 GLN CA C 13 55.947 0.3 . 1 . . . C 15 GLN CA . 18083 1 351 . 3 1 5 5 GLN CB C 13 27.801 0.3 . 1 . . . C 15 GLN CB . 18083 1 352 . 3 1 5 5 GLN CG C 13 33.556 0.3 . 1 . . . C 15 GLN CG . 18083 1 353 . 3 1 5 5 GLN CD C 13 181.019 0.3 . 1 . . . C 15 GLN CD . 18083 1 354 . 3 1 5 5 GLN N N 15 122.142 0.3 . 1 . . . C 15 GLN N . 18083 1 355 . 3 1 5 5 GLN NE2 N 15 110.981 0.3 . 1 . . . C 15 GLN NE2 . 18083 1 356 . 3 1 6 6 GLY H H 1 8.149 0.020 . 1 . . . C 16 GLY H . 18083 1 357 . 3 1 6 6 GLY HA2 H 1 3.585 0.020 . 2 . . . C 16 GLY HA2 . 18083 1 358 . 3 1 6 6 GLY HA3 H 1 3.430 0.020 . 2 . . . C 16 GLY HA3 . 18083 1 359 . 3 1 6 6 GLY C C 13 172.944 0.3 . 1 . . . C 16 GLY C . 18083 1 360 . 3 1 6 6 GLY CA C 13 45.444 0.3 . 1 . . . C 16 GLY CA . 18083 1 361 . 3 1 6 6 GLY N N 15 109.233 0.3 . 1 . . . C 16 GLY N . 18083 1 362 . 3 1 7 7 ILE H H 1 8.196 0.020 . 1 . . . C 17 ILE H . 18083 1 363 . 3 1 7 7 ILE HA H 1 3.907 0.020 . 1 . . . C 17 ILE HA . 18083 1 364 . 3 1 7 7 ILE HB H 1 1.727 0.020 . 1 . . . C 17 ILE HB . 18083 1 365 . 3 1 7 7 ILE HG12 H 1 1.237 0.020 . 2 . . . C 17 ILE HG12 . 18083 1 366 . 3 1 7 7 ILE HG13 H 1 0.991 0.020 . 2 . . . C 17 ILE HG13 . 18083 1 367 . 3 1 7 7 ILE HG21 H 1 0.834 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 368 . 3 1 7 7 ILE HG22 H 1 0.834 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 369 . 3 1 7 7 ILE HG23 H 1 0.834 0.020 . 1 . . . C 17 ILE HG2 . 18083 1 370 . 3 1 7 7 ILE HD11 H 1 0.716 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 371 . 3 1 7 7 ILE HD12 H 1 0.716 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 372 . 3 1 7 7 ILE HD13 H 1 0.716 0.020 . 1 . . . C 17 ILE HD1 . 18083 1 373 . 3 1 7 7 ILE C C 13 175.595 0.3 . 1 . . . C 17 ILE C . 18083 1 374 . 3 1 7 7 ILE CA C 13 61.777 0.3 . 1 . . . C 17 ILE CA . 18083 1 375 . 3 1 7 7 ILE CB C 13 39.074 0.3 . 1 . . . C 17 ILE CB . 18083 1 376 . 3 1 7 7 ILE CG1 C 13 26.334 0.3 . 1 . . . C 17 ILE CG1 . 18083 1 377 . 3 1 7 7 ILE CG2 C 13 17.678 0.3 . 1 . . . C 17 ILE CG2 . 18083 1 378 . 3 1 7 7 ILE CD1 C 13 13.770 0.3 . 1 . . . C 17 ILE CD1 . 18083 1 379 . 3 1 7 7 ILE N N 15 116.996 0.3 . 1 . . . C 17 ILE N . 18083 1 380 . 3 1 8 8 ALA H H 1 8.109 0.020 . 1 . . . C 18 ALA H . 18083 1 381 . 3 1 8 8 ALA HA H 1 4.278 0.020 . 1 . . . C 18 ALA HA . 18083 1 382 . 3 1 8 8 ALA HB1 H 1 1.176 0.020 . 1 . . . C 18 ALA HB . 18083 1 383 . 3 1 8 8 ALA HB2 H 1 1.176 0.020 . 1 . . . C 18 ALA HB . 18083 1 384 . 3 1 8 8 ALA HB3 H 1 1.176 0.020 . 1 . . . C 18 ALA HB . 18083 1 385 . 3 1 8 8 ALA C C 13 179.567 0.3 . 1 . . . C 18 ALA C . 18083 1 386 . 3 1 8 8 ALA CA C 13 52.430 0.3 . 1 . . . C 18 ALA CA . 18083 1 387 . 3 1 8 8 ALA CB C 13 19.286 0.3 . 1 . . . C 18 ALA CB . 18083 1 388 . 3 1 8 8 ALA N N 15 125.626 0.3 . 1 . . . C 18 ALA N . 18083 1 389 . 3 1 9 9 GLY H H 1 8.265 0.020 . 1 . . . C 19 GLY H . 18083 1 390 . 3 1 9 9 GLY HA2 H 1 3.538 0.020 . 2 . . . C 19 GLY HA2 . 18083 1 391 . 3 1 9 9 GLY HA3 H 1 3.359 0.020 . 2 . . . C 19 GLY HA3 . 18083 1 392 . 3 1 9 9 GLY C C 13 173.364 0.3 . 1 . . . C 19 GLY C . 18083 1 393 . 3 1 9 9 GLY CA C 13 44.753 0.3 . 1 . . . C 19 GLY CA . 18083 1 394 . 3 1 9 9 GLY N N 15 105.179 0.3 . 1 . . . C 19 GLY N . 18083 1 395 . 3 1 10 10 GLN H H 1 8.213 0.020 . 1 . . . C 20 GLN H . 18083 1 396 . 3 1 10 10 GLN HA H 1 4.052 0.020 . 1 . . . C 20 GLN HA . 18083 1 397 . 3 1 10 10 GLN HB2 H 1 1.942 0.020 . 2 . . . C 20 GLN HB2 . 18083 1 398 . 3 1 10 10 GLN HB3 H 1 1.639 0.020 . 2 . . . C 20 GLN HB3 . 18083 1 399 . 3 1 10 10 GLN HG2 H 1 2.338 0.020 . 1 . . . C 20 GLN HG2 . 18083 1 400 . 3 1 10 10 GLN HG3 H 1 2.338 0.020 . 1 . . . C 20 GLN HG3 . 18083 1 401 . 3 1 10 10 GLN HE21 H 1 7.484 0.020 . 1 . . . C 20 GLN HE21 . 18083 1 402 . 3 1 10 10 GLN HE22 H 1 6.708 0.020 . 1 . . . C 20 GLN HE22 . 18083 1 403 . 3 1 10 10 GLN C C 13 175.541 0.3 . 1 . . . C 20 GLN C . 18083 1 404 . 3 1 10 10 GLN CA C 13 55.492 0.3 . 1 . . . C 20 GLN CA . 18083 1 405 . 3 1 10 10 GLN CB C 13 30.287 0.3 . 1 . . . C 20 GLN CB . 18083 1 406 . 3 1 10 10 GLN CG C 13 34.292 0.3 . 1 . . . C 20 GLN CG . 18083 1 407 . 3 1 10 10 GLN CD C 13 180.605 0.3 . 1 . . . C 20 GLN CD . 18083 1 408 . 3 1 10 10 GLN N N 15 119.272 0.3 . 1 . . . C 20 GLN N . 18083 1 409 . 3 1 10 10 GLN NE2 N 15 112.670 0.3 . 1 . . . C 20 GLN NE2 . 18083 1 410 . 3 1 11 11 ARG H H 1 8.356 0.020 . 1 . . . C 21 ARG H . 18083 1 411 . 3 1 11 11 ARG HA H 1 4.209 0.020 . 1 . . . C 21 ARG HA . 18083 1 412 . 3 1 11 11 ARG HB2 H 1 1.543 0.020 . 2 . . . C 21 ARG HB2 . 18083 1 413 . 3 1 11 11 ARG HB3 H 1 1.501 0.020 . 2 . . . C 21 ARG HB3 . 18083 1 414 . 3 1 11 11 ARG HG2 H 1 1.967 0.020 . 2 . . . C 21 ARG HG2 . 18083 1 415 . 3 1 11 11 ARG HG3 H 1 1.372 0.020 . 2 . . . C 21 ARG HG3 . 18083 1 416 . 3 1 11 11 ARG HD2 H 1 3.084 0.020 . 2 . . . C 21 ARG HD2 . 18083 1 417 . 3 1 11 11 ARG HD3 H 1 2.981 0.020 . 2 . . . C 21 ARG HD3 . 18083 1 418 . 3 1 11 11 ARG C C 13 177.313 0.3 . 1 . . . C 21 ARG C . 18083 1 419 . 3 1 11 11 ARG CA C 13 56.941 0.3 . 1 . . . C 21 ARG CA . 18083 1 420 . 3 1 11 11 ARG CB C 13 30.666 0.3 . 1 . . . C 21 ARG CB . 18083 1 421 . 3 1 11 11 ARG CG C 13 27.335 0.3 . 1 . . . C 21 ARG CG . 18083 1 422 . 3 1 11 11 ARG CD C 13 44.529 0.3 . 1 . . . C 21 ARG CD . 18083 1 423 . 3 1 11 11 ARG N N 15 123.788 0.3 . 1 . . . C 21 ARG N . 18083 1 424 . 3 1 12 12 GLY H H 1 8.304 0.020 . 1 . . . C 22 GLY H . 18083 1 425 . 3 1 12 12 GLY HA2 H 1 3.446 0.020 . 2 . . . C 22 GLY HA2 . 18083 1 426 . 3 1 12 12 GLY HA3 H 1 3.543 0.020 . 2 . . . C 22 GLY HA3 . 18083 1 427 . 3 1 12 12 GLY C C 13 173.066 0.3 . 1 . . . C 22 GLY C . 18083 1 428 . 3 1 12 12 GLY CA C 13 45.390 0.3 . 1 . . . C 22 GLY CA . 18083 1 429 . 3 1 12 12 GLY N N 15 109.946 0.3 . 1 . . . C 22 GLY N . 18083 1 430 . 3 1 13 13 VAL H H 1 8.327 0.020 . 1 . . . C 23 VAL H . 18083 1 431 . 3 1 13 13 VAL HA H 1 3.863 0.020 . 1 . . . C 23 VAL HA . 18083 1 432 . 3 1 13 13 VAL HB H 1 1.991 0.020 . 1 . . . C 23 VAL HB . 18083 1 433 . 3 1 13 13 VAL HG11 H 1 0.898 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 434 . 3 1 13 13 VAL HG12 H 1 0.898 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 435 . 3 1 13 13 VAL HG13 H 1 0.898 0.020 . 1 . . . C 23 VAL HG1 . 18083 1 436 . 3 1 13 13 VAL HG21 H 1 0.784 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 437 . 3 1 13 13 VAL HG22 H 1 0.784 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 438 . 3 1 13 13 VAL HG23 H 1 0.784 0.020 . 1 . . . C 23 VAL HG2 . 18083 1 439 . 3 1 13 13 VAL C C 13 174.942 0.3 . 1 . . . C 23 VAL C . 18083 1 440 . 3 1 13 13 VAL CA C 13 62.234 0.3 . 1 . . . C 23 VAL CA . 18083 1 441 . 3 1 13 13 VAL CB C 13 32.887 0.3 . 1 . . . C 23 VAL CB . 18083 1 442 . 3 1 13 13 VAL CG1 C 13 21.596 0.3 . 1 . . . C 23 VAL CG1 . 18083 1 443 . 3 1 13 13 VAL CG2 C 13 20.629 0.3 . 1 . . . C 23 VAL CG2 . 18083 1 444 . 3 1 13 13 VAL N N 15 118.403 0.3 . 1 . . . C 23 VAL N . 18083 1 445 . 3 1 14 14 VAL H H 1 7.500 0.020 . 1 . . . C 24 VAL H . 18083 1 446 . 3 1 14 14 VAL HA H 1 3.864 0.020 . 1 . . . C 24 VAL HA . 18083 1 447 . 3 1 14 14 VAL HB H 1 1.766 0.020 . 1 . . . C 24 VAL HB . 18083 1 448 . 3 1 14 14 VAL HG11 H 1 0.881 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 449 . 3 1 14 14 VAL HG12 H 1 0.881 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 450 . 3 1 14 14 VAL HG13 H 1 0.881 0.020 . 1 . . . C 24 VAL HG1 . 18083 1 451 . 3 1 14 14 VAL HG21 H 1 0.825 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 452 . 3 1 14 14 VAL HG22 H 1 0.825 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 453 . 3 1 14 14 VAL HG23 H 1 0.825 0.020 . 1 . . . C 24 VAL HG2 . 18083 1 454 . 3 1 14 14 VAL C C 13 175.484 0.3 . 1 . . . C 24 VAL C . 18083 1 455 . 3 1 14 14 VAL CA C 13 62.544 0.3 . 1 . . . C 24 VAL CA . 18083 1 456 . 3 1 14 14 VAL CB C 13 32.211 0.3 . 1 . . . C 24 VAL CB . 18083 1 457 . 3 1 14 14 VAL CG1 C 13 21.965 0.3 . 1 . . . C 24 VAL CG1 . 18083 1 458 . 3 1 14 14 VAL CG2 C 13 20.341 0.3 . 1 . . . C 24 VAL CG2 . 18083 1 459 . 3 1 14 14 VAL N N 15 122.964 0.3 . 1 . . . C 24 VAL N . 18083 1 460 . 3 1 15 15 GLY H H 1 7.889 0.020 . 1 . . . C 25 GLY H . 18083 1 461 . 3 1 15 15 GLY HA2 H 1 3.560 0.020 . 2 . . . C 25 GLY HA2 . 18083 1 462 . 3 1 15 15 GLY HA3 H 1 3.387 0.020 . 2 . . . C 25 GLY HA3 . 18083 1 463 . 3 1 15 15 GLY C C 13 172.638 0.3 . 1 . . . C 25 GLY C . 18083 1 464 . 3 1 15 15 GLY CA C 13 45.200 0.3 . 1 . . . C 25 GLY CA . 18083 1 465 . 3 1 15 15 GLY N N 15 108.148 0.3 . 1 . . . C 25 GLY N . 18083 1 466 . 3 1 16 16 LEU H H 1 7.940 0.020 . 1 . . . C 26 LEU H . 18083 1 467 . 3 1 16 16 LEU HA H 1 4.156 0.020 . 1 . . . C 26 LEU HA . 18083 1 468 . 3 1 16 16 LEU HB2 H 1 1.310 0.020 . 1 . . . C 26 LEU HB2 . 18083 1 469 . 3 1 16 16 LEU HB3 H 1 1.310 0.020 . 1 . . . C 26 LEU HB3 . 18083 1 470 . 3 1 16 16 LEU HG H 1 1.618 0.020 . 1 . . . C 26 LEU HG . 18083 1 471 . 3 1 16 16 LEU HD11 H 1 0.777 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 472 . 3 1 16 16 LEU HD12 H 1 0.777 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 473 . 3 1 16 16 LEU HD13 H 1 0.777 0.020 . 1 . . . C 26 LEU HD1 . 18083 1 474 . 3 1 16 16 LEU HD21 H 1 0.807 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 475 . 3 1 16 16 LEU HD22 H 1 0.807 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 476 . 3 1 16 16 LEU HD23 H 1 0.807 0.020 . 1 . . . C 26 LEU HD2 . 18083 1 477 . 3 1 16 16 LEU C C 13 175.230 0.3 . 1 . . . C 26 LEU C . 18083 1 478 . 3 1 16 16 LEU CA C 13 53.755 0.3 . 1 . . . C 26 LEU CA . 18083 1 479 . 3 1 16 16 LEU CB C 13 41.104 0.3 . 1 . . . C 26 LEU CB . 18083 1 480 . 3 1 16 16 LEU CG C 13 27.331 0.3 . 1 . . . C 26 LEU CG . 18083 1 481 . 3 1 16 16 LEU CD1 C 13 22.658 0.3 . 1 . . . C 26 LEU CD1 . 18083 1 482 . 3 1 16 16 LEU CD2 C 13 23.055 0.3 . 1 . . . C 26 LEU CD2 . 18083 1 483 . 3 1 16 16 LEU N N 15 117.641 0.3 . 1 . . . C 26 LEU N . 18083 1 stop_ save_