data_6504 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6504 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'NMR solution structure of crambin in DPC micelles' 'Structure analysis' . 6504 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6504 _Entry.Title ; 1H, 13C, and 15N Chemical shift Assignments for crambin in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-16 _Entry.Accession_date 2005-02-16 _Entry.Last_release_date 2006-06-26 _Entry.Original_release_date 2006-06-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hee-Chul Ahn . . . 6504 2 John Markley . L . 6504 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6504 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 167 6504 '15N chemical shifts' 45 6504 '1H chemical shifts' 277 6504 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 . . 2006-06-26 2005-02-14 original author . 6504 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6455 'the same protein in different solvent' 6504 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 6504 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR solution structures of crambin determined in a mixed organic/aqueous solvent and in detergent micelles: effect of lipid chains on protein compactness and stability' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hee-Chul Ahn . . . 6504 1 2 John Markley . L . 6504 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6504 _Assembly.ID 1 _Assembly.Name crambin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 crambin 1 $crambin . . yes native no no . . . 6504 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 6504 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 6504 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 6504 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_crambin _Entity.Sf_category entity _Entity.Sf_framecode crambin _Entity.Entry_ID 6504 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name crambin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTCCPSIVARSNFNVCRLPG TPEALCATYTGCIIIPGATC PGDYAN ; _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6455 . crambin . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 2 no BMRB 90 . crambin . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 3 no PDB 1CCM . "Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 4 no PDB 1CCN . "Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 5 no PDB 1CNR . "Correlated Disorder Of The Pure Pro22(Slash)leu25 Form Of Crambin At 150k Refined To 1.05 Angstroms Resolution" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 6 no PDB 1CRN . "Water Structure Of A Hydrophobic Protein At Atomic Resolution. Pentagon Rings Of Water Molecules In Crystals Of Crambin" . . . . . 100.00 46 97.83 100.00 1.01e-22 . . . . 6504 1 7 no PDB 1YV8 . "Solution Structure Of Crambin In AcetoneWATER MIXED SOLVENT" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 8 no PDB 1YVA . "Nmr Solution Structure Of Crambin In Dpc Micelles" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 9 no PDB 2EYA . "Dmso Refined Solution Structure Of Crambin In AcetoneWATER" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 10 no PDB 2EYB . "Water Refined Solution Structure Of Crambin In AcetoneWATER" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 11 no PDB 2EYC . "Dmso Refined Solution Structure Of Crambin In Dpc Micelles" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 12 no PDB 2EYD . "Water Refined Solution Structure Of Crambin In Dpc Micelles" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 13 no PDB 2FD7 . "X-Ray Crystal Structure Of Chemically Synthesized Crambin" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 14 no PDB 2FD9 . "X-Ray Crystal Structure Of Chemically Synthesized Crambin- {alpha}carboxamide" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 15 no PDB 4FC1 . "Ultra-High Resolution Neutron Structure Of Crambin At Room-Temperature" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 1 16 no SP P01542 . "RecName: Full=Crambin [Crambe hispanica subsp. abyssinica]" . . . . . 100.00 46 100.00 100.00 3.86e-23 . . . . 6504 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 . THR . 6504 1 2 . THR . 6504 1 3 . CYS . 6504 1 4 . CYS . 6504 1 5 . PRO . 6504 1 6 . SER . 6504 1 7 . ILE . 6504 1 8 . VAL . 6504 1 9 . ALA . 6504 1 10 . ARG . 6504 1 11 . SER . 6504 1 12 . ASN . 6504 1 13 . PHE . 6504 1 14 . ASN . 6504 1 15 . VAL . 6504 1 16 . CYS . 6504 1 17 . ARG . 6504 1 18 . LEU . 6504 1 19 . PRO . 6504 1 20 . GLY . 6504 1 21 . THR . 6504 1 22 . PRO . 6504 1 23 . GLU . 6504 1 24 . ALA . 6504 1 25 . LEU . 6504 1 26 . CYS . 6504 1 27 . ALA . 6504 1 28 . THR . 6504 1 29 . TYR . 6504 1 30 . THR . 6504 1 31 . GLY . 6504 1 32 . CYS . 6504 1 33 . ILE . 6504 1 34 . ILE . 6504 1 35 . ILE . 6504 1 36 . PRO . 6504 1 37 . GLY . 6504 1 38 . ALA . 6504 1 39 . THR . 6504 1 40 . CYS . 6504 1 41 . PRO . 6504 1 42 . GLY . 6504 1 43 . ASP . 6504 1 44 . TYR . 6504 1 45 . ALA . 6504 1 46 . ASN . 6504 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 . THR 1 1 6504 1 . THR 2 2 6504 1 . CYS 3 3 6504 1 . CYS 4 4 6504 1 . PRO 5 5 6504 1 . SER 6 6 6504 1 . ILE 7 7 6504 1 . VAL 8 8 6504 1 . ALA 9 9 6504 1 . ARG 10 10 6504 1 . SER 11 11 6504 1 . ASN 12 12 6504 1 . PHE 13 13 6504 1 . ASN 14 14 6504 1 . VAL 15 15 6504 1 . CYS 16 16 6504 1 . ARG 17 17 6504 1 . LEU 18 18 6504 1 . PRO 19 19 6504 1 . GLY 20 20 6504 1 . THR 21 21 6504 1 . PRO 22 22 6504 1 . GLU 23 23 6504 1 . ALA 24 24 6504 1 . LEU 25 25 6504 1 . CYS 26 26 6504 1 . ALA 27 27 6504 1 . THR 28 28 6504 1 . TYR 29 29 6504 1 . THR 30 30 6504 1 . GLY 31 31 6504 1 . CYS 32 32 6504 1 . ILE 33 33 6504 1 . ILE 34 34 6504 1 . ILE 35 35 6504 1 . PRO 36 36 6504 1 . GLY 37 37 6504 1 . ALA 38 38 6504 1 . THR 39 39 6504 1 . CYS 40 40 6504 1 . PRO 41 41 6504 1 . GLY 42 42 6504 1 . ASP 43 43 6504 1 . TYR 44 44 6504 1 . ALA 45 45 6504 1 . ASN 46 46 6504 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 6504 _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 $crambin . 3721 organism . 'Abyssinian crambe' 'Abyssinian crambe' . . Eukaryota Viridiplantae Crambe abyssinica . . . . . . . . . . . . . . . . . . . . . 6504 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 6504 _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 $crambin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6504 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6504 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 crambin '13C, 15N' . . . . . protein 0.5 . . mM . . . . 6504 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6504 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'in DPC micelles' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 pH 6504 1 temperature 298 0.2 K 6504 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer_(example) _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer_(example) _NMR_spectrometer.Entry_ID 6504 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 6504 _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 unknown unknown . 0 'spectrometer information not available' . . 6504 1 stop_ save_ save_1H15N_HSQC_(example) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC_(example) _NMR_spec_expt.Entry_ID 6504 _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 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_(example) _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6504 _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 0.0 . indirect 0.251449530 . . . . . . . . . 6504 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6504 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6504 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6504 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 6504 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 THR HA H 1 3.85 0.05 . . . . . . 1 THR HA . 6504 1 2 . 1 1 1 1 THR HB H 1 4.024 0.05 . . . . . . 1 THR HB . 6504 1 3 . 1 1 1 1 THR HG21 H 1 1.089 0.05 . . . . . . 1 THR HG2 . 6504 1 4 . 1 1 1 1 THR HG22 H 1 1.089 0.05 . . . . . . 1 THR HG2 . 6504 1 5 . 1 1 1 1 THR HG23 H 1 1.089 0.05 . . . . . . 1 THR HG2 . 6504 1 6 . 1 1 1 1 THR C C 13 169.985 0.4 . . . . . . 1 THR C . 6504 1 7 . 1 1 1 1 THR CA C 13 61.966 0.4 . . . . . . 1 THR CA . 6504 1 8 . 1 1 1 1 THR CB C 13 68.971 0.4 . . . . . . 1 THR CB . 6504 1 9 . 1 1 1 1 THR CG2 C 13 21.69 0.4 . . . . . . 1 THR CG2 . 6504 1 10 . 1 1 2 2 THR H H 1 8.961 0.05 . . . . . . 2 THR H . 6504 1 11 . 1 1 2 2 THR HA H 1 4.987 0.05 . . . . . . 2 THR HA . 6504 1 12 . 1 1 2 2 THR HB H 1 3.688 0.05 . . . . . . 2 THR HB . 6504 1 13 . 1 1 2 2 THR HG21 H 1 0.506 0.05 . . . . . . 2 THR HG2 . 6504 1 14 . 1 1 2 2 THR HG22 H 1 0.506 0.05 . . . . . . 2 THR HG2 . 6504 1 15 . 1 1 2 2 THR HG23 H 1 0.506 0.05 . . . . . . 2 THR HG2 . 6504 1 16 . 1 1 2 2 THR C C 13 173.824 0.4 . . . . . . 2 THR C . 6504 1 17 . 1 1 2 2 THR CA C 13 61.5 0.4 . . . . . . 2 THR CA . 6504 1 18 . 1 1 2 2 THR CB C 13 69.644 0.4 . . . . . . 2 THR CB . 6504 1 19 . 1 1 2 2 THR CG2 C 13 21.906 0.4 . . . . . . 2 THR CG2 . 6504 1 20 . 1 1 2 2 THR N N 15 123.243 0.4 . . . . . . 2 THR N . 6504 1 21 . 1 1 3 3 CYS H H 1 9.181 0.05 . . . . . . 3 CYS H . 6504 1 22 . 1 1 3 3 CYS HA H 1 4.871 0.05 . . . . . . 3 CYS HA . 6504 1 23 . 1 1 3 3 CYS HB2 H 1 4.39 0.05 . . . . . . 3 CYS HB2 . 6504 1 24 . 1 1 3 3 CYS HB3 H 1 2.472 0.05 . . . . . . 3 CYS HB3 . 6504 1 25 . 1 1 3 3 CYS C C 13 173.769 0.4 . . . . . . 3 CYS C . 6504 1 26 . 1 1 3 3 CYS CA C 13 54.08 0.4 . . . . . . 3 CYS CA . 6504 1 27 . 1 1 3 3 CYS CB C 13 41.531 0.4 . . . . . . 3 CYS CB . 6504 1 28 . 1 1 3 3 CYS N N 15 126.517 0.4 . . . . . . 3 CYS N . 6504 1 29 . 1 1 4 4 CYS H H 1 8.673 0.05 . . . . . . 4 CYS H . 6504 1 30 . 1 1 4 4 CYS HA H 1 5.389 0.05 . . . . . . 4 CYS HA . 6504 1 31 . 1 1 4 4 CYS HB2 H 1 2.81 0.05 . . . . . . 4 CYS HB2 . 6504 1 32 . 1 1 4 4 CYS CA C 13 53.476 0.4 . . . . . . 4 CYS CA . 6504 1 33 . 1 1 4 4 CYS CB C 13 45.46 0.4 . . . . . . 4 CYS CB . 6504 1 34 . 1 1 4 4 CYS N N 15 121.95 0.4 . . . . . . 4 CYS N . 6504 1 35 . 1 1 5 5 PRO HA H 1 4.556 0.05 . . . . . . 5 PRO HA . 6504 1 36 . 1 1 5 5 PRO HB2 H 1 2.011 0.05 . . . . . . 5 PRO HB2 . 6504 1 37 . 1 1 5 5 PRO HB3 H 1 1.693 0.05 . . . . . . 5 PRO HB3 . 6504 1 38 . 1 1 5 5 PRO HD2 H 1 3.941 0.05 . . . . . . 5 PRO HD2 . 6504 1 39 . 1 1 5 5 PRO HD3 H 1 3.743 0.05 . . . . . . 5 PRO HD3 . 6504 1 40 . 1 1 5 5 PRO C C 13 174.733 0.4 . . . . . . 5 PRO C . 6504 1 41 . 1 1 5 5 PRO CA C 13 64.241 0.4 . . . . . . 5 PRO CA . 6504 1 42 . 1 1 5 5 PRO CB C 13 31.691 0.4 . . . . . . 5 PRO CB . 6504 1 43 . 1 1 5 5 PRO CD C 13 51.53 0.4 . . . . . . 5 PRO CD . 6504 1 44 . 1 1 6 6 SER H H 1 6.939 0.05 . . . . . . 6 SER H . 6504 1 45 . 1 1 6 6 SER HA H 1 4.67 0.05 . . . . . . 6 SER HA . 6504 1 46 . 1 1 6 6 SER HB2 H 1 4.199 0.05 . . . . . . 6 SER HB2 . 6504 1 47 . 1 1 6 6 SER HB3 H 1 3.924 0.05 . . . . . . 6 SER HB3 . 6504 1 48 . 1 1 6 6 SER C C 13 173.973 0.4 . . . . . . 6 SER C . 6504 1 49 . 1 1 6 6 SER CA C 13 56.491 0.4 . . . . . . 6 SER CA . 6504 1 50 . 1 1 6 6 SER CB C 13 66.298 0.4 . . . . . . 6 SER CB . 6504 1 51 . 1 1 6 6 SER N N 15 110.827 0.4 . . . . . . 6 SER N . 6504 1 52 . 1 1 7 7 ILE H H 1 8.909 0.05 . . . . . . 7 ILE H . 6504 1 53 . 1 1 7 7 ILE HA H 1 3.91 0.05 . . . . . . 7 ILE HA . 6504 1 54 . 1 1 7 7 ILE HB H 1 1.868 0.05 . . . . . . 7 ILE HB . 6504 1 55 . 1 1 7 7 ILE HG12 H 1 1.597 0.05 . . . . . . 7 ILE HG12 . 6504 1 56 . 1 1 7 7 ILE HG13 H 1 1.247 0.05 . . . . . . 7 ILE HG13 . 6504 1 57 . 1 1 7 7 ILE HG21 H 1 0.972 0.05 . . . . . . 7 ILE HG2 . 6504 1 58 . 1 1 7 7 ILE HG22 H 1 0.972 0.05 . . . . . . 7 ILE HG2 . 6504 1 59 . 1 1 7 7 ILE HG23 H 1 0.972 0.05 . . . . . . 7 ILE HG2 . 6504 1 60 . 1 1 7 7 ILE HD11 H 1 0.939 0.05 . . . . . . 7 ILE HD1 . 6504 1 61 . 1 1 7 7 ILE HD12 H 1 0.939 0.05 . . . . . . 7 ILE HD1 . 6504 1 62 . 1 1 7 7 ILE HD13 H 1 0.939 0.05 . . . . . . 7 ILE HD1 . 6504 1 63 . 1 1 7 7 ILE C C 13 178.399 0.4 . . . . . . 7 ILE C . 6504 1 64 . 1 1 7 7 ILE CA C 13 64.556 0.4 . . . . . . 7 ILE CA . 6504 1 65 . 1 1 7 7 ILE CB C 13 38.056 0.4 . . . . . . 7 ILE CB . 6504 1 66 . 1 1 7 7 ILE CG1 C 13 28.58 0.4 . . . . . . 7 ILE CG1 . 6504 1 67 . 1 1 7 7 ILE CG2 C 13 17.381 0.4 . . . . . . 7 ILE CG2 . 6504 1 68 . 1 1 7 7 ILE CD1 C 13 13.348 0.4 . . . . . . 7 ILE CD1 . 6504 1 69 . 1 1 7 7 ILE N N 15 121.933 0.4 . . . . . . 7 ILE N . 6504 1 70 . 1 1 8 8 VAL H H 1 7.763 0.05 . . . . . . 8 VAL H . 6504 1 71 . 1 1 8 8 VAL HA H 1 3.817 0.05 . . . . . . 8 VAL HA . 6504 1 72 . 1 1 8 8 VAL HB H 1 1.964 0.05 . . . . . . 8 VAL HB . 6504 1 73 . 1 1 8 8 VAL HG11 H 1 1.059 0.05 . . . . . . 8 VAL HG1 . 6504 1 74 . 1 1 8 8 VAL HG12 H 1 1.059 0.05 . . . . . . 8 VAL HG1 . 6504 1 75 . 1 1 8 8 VAL HG13 H 1 1.059 0.05 . . . . . . 8 VAL HG1 . 6504 1 76 . 1 1 8 8 VAL HG21 H 1 0.959 0.05 . . . . . . 8 VAL HG2 . 6504 1 77 . 1 1 8 8 VAL HG22 H 1 0.959 0.05 . . . . . . 8 VAL HG2 . 6504 1 78 . 1 1 8 8 VAL HG23 H 1 0.959 0.05 . . . . . . 8 VAL HG2 . 6504 1 79 . 1 1 8 8 VAL C C 13 177.203 0.4 . . . . . . 8 VAL C . 6504 1 80 . 1 1 8 8 VAL CA C 13 66.009 0.4 . . . . . . 8 VAL CA . 6504 1 81 . 1 1 8 8 VAL CB C 13 31.961 0.4 . . . . . . 8 VAL CB . 6504 1 82 . 1 1 8 8 VAL CG1 C 13 22.85 0.4 . . . . . . 8 VAL CG1 . 6504 1 83 . 1 1 8 8 VAL CG2 C 13 20.85 0.4 . . . . . . 8 VAL CG2 . 6504 1 84 . 1 1 8 8 VAL N N 15 122.132 0.4 . . . . . . 8 VAL N . 6504 1 85 . 1 1 9 9 ALA H H 1 8.064 0.05 . . . . . . 9 ALA H . 6504 1 86 . 1 1 9 9 ALA HA H 1 4.38 0.05 . . . . . . 9 ALA HA . 6504 1 87 . 1 1 9 9 ALA HB1 H 1 1.575 0.05 . . . . . . 9 ALA HB . 6504 1 88 . 1 1 9 9 ALA HB2 H 1 1.575 0.05 . . . . . . 9 ALA HB . 6504 1 89 . 1 1 9 9 ALA HB3 H 1 1.575 0.05 . . . . . . 9 ALA HB . 6504 1 90 . 1 1 9 9 ALA C C 13 179.275 0.4 . . . . . . 9 ALA C . 6504 1 91 . 1 1 9 9 ALA CA C 13 55.539 0.4 . . . . . . 9 ALA CA . 6504 1 92 . 1 1 9 9 ALA CB C 13 19.616 0.4 . . . . . . 9 ALA CB . 6504 1 93 . 1 1 9 9 ALA N N 15 123.08 0.4 . . . . . . 9 ALA N . 6504 1 94 . 1 1 10 10 ARG H H 1 7.622 0.05 . . . . . . 10 ARG H . 6504 1 95 . 1 1 10 10 ARG HA H 1 4.481 0.05 . . . . . . 10 ARG HA . 6504 1 96 . 1 1 10 10 ARG HB2 H 1 1.911 0.05 . . . . . . 10 ARG HB2 . 6504 1 97 . 1 1 10 10 ARG HB3 H 1 2.126 0.05 . . . . . . 10 ARG HB3 . 6504 1 98 . 1 1 10 10 ARG HG2 H 1 1.716 0.05 . . . . . . 10 ARG HG2 . 6504 1 99 . 1 1 10 10 ARG HD2 H 1 3.359 0.05 . . . . . . 10 ARG HD2 . 6504 1 100 . 1 1 10 10 ARG HD3 H 1 3.245 0.05 . . . . . . 10 ARG HD3 . 6504 1 101 . 1 1 10 10 ARG HE H 1 9.005 0.05 . . . . . . 10 ARG HE . 6504 1 102 . 1 1 10 10 ARG C C 13 177.657 0.4 . . . . . . 10 ARG C . 6504 1 103 . 1 1 10 10 ARG CA C 13 57.506 0.4 . . . . . . 10 ARG CA . 6504 1 104 . 1 1 10 10 ARG CB C 13 27.791 0.4 . . . . . . 10 ARG CB . 6504 1 105 . 1 1 10 10 ARG CD C 13 40.48 0.4 . . . . . . 10 ARG CD . 6504 1 106 . 1 1 10 10 ARG N N 15 116.294 0.4 . . . . . . 10 ARG N . 6504 1 107 . 1 1 10 10 ARG NE N 15 84.21 0.4 . . . . . . 10 ARG NE . 6504 1 108 . 1 1 11 11 SER H H 1 8.379 0.05 . . . . . . 11 SER H . 6504 1 109 . 1 1 11 11 SER HA H 1 4.343 0.05 . . . . . . 11 SER HA . 6504 1 110 . 1 1 11 11 SER HB2 H 1 4.07 0.05 . . . . . . 11 SER HB2 . 6504 1 111 . 1 1 11 11 SER C C 13 177.252 0.4 . . . . . . 11 SER C . 6504 1 112 . 1 1 11 11 SER CA C 13 62.195 0.4 . . . . . . 11 SER CA . 6504 1 113 . 1 1 11 11 SER CB C 13 62.62 0.4 . . . . . . 11 SER CB . 6504 1 114 . 1 1 11 11 SER N N 15 115.991 0.4 . . . . . . 11 SER N . 6504 1 115 . 1 1 12 12 ASN H H 1 8.68 0.05 . . . . . . 12 ASN H . 6504 1 116 . 1 1 12 12 ASN HA H 1 4.446 0.05 . . . . . . 12 ASN HA . 6504 1 117 . 1 1 12 12 ASN HB2 H 1 3.123 0.05 . . . . . . 12 ASN HB2 . 6504 1 118 . 1 1 12 12 ASN HB3 H 1 2.587 0.05 . . . . . . 12 ASN HB3 . 6504 1 119 . 1 1 12 12 ASN HD21 H 1 7.585 0.05 . . . . . . 12 ASN HD21 . 6504 1 120 . 1 1 12 12 ASN HD22 H 1 6.669 0.05 . . . . . . 12 ASN HD22 . 6504 1 121 . 1 1 12 12 ASN C C 13 177.255 0.4 . . . . . . 12 ASN C . 6504 1 122 . 1 1 12 12 ASN CA C 13 55.753 0.4 . . . . . . 12 ASN CA . 6504 1 123 . 1 1 12 12 ASN CB C 13 37.642 0.4 . . . . . . 12 ASN CB . 6504 1 124 . 1 1 12 12 ASN N N 15 120.305 0.4 . . . . . . 12 ASN N . 6504 1 125 . 1 1 12 12 ASN ND2 N 15 109.152 0.4 . . . . . . 12 ASN ND2 . 6504 1 126 . 1 1 13 13 PHE H H 1 9.183 0.05 . . . . . . 13 PHE H . 6504 1 127 . 1 1 13 13 PHE HA H 1 3.8 0.05 . . . . . . 13 PHE HA . 6504 1 128 . 1 1 13 13 PHE HB2 H 1 3.693 0.05 . . . . . . 13 PHE HB2 . 6504 1 129 . 1 1 13 13 PHE HB3 H 1 3.457 0.05 . . . . . . 13 PHE HB3 . 6504 1 130 . 1 1 13 13 PHE HD1 H 1 6.977 0.05 . . . . . . 13 PHE HD1 . 6504 1 131 . 1 1 13 13 PHE HD2 H 1 7.14 0.05 . . . . . . 13 PHE HD2 . 6504 1 132 . 1 1 13 13 PHE HE1 H 1 7.205 0.05 . . . . . . 13 PHE HE1 . 6504 1 133 . 1 1 13 13 PHE HE2 H 1 7.388 0.05 . . . . . . 13 PHE HE2 . 6504 1 134 . 1 1 13 13 PHE C C 13 176.452 0.4 . . . . . . 13 PHE C . 6504 1 135 . 1 1 13 13 PHE CA C 13 63.4 0.4 . . . . . . 13 PHE CA . 6504 1 136 . 1 1 13 13 PHE CB C 13 38.85 0.4 . . . . . . 13 PHE CB . 6504 1 137 . 1 1 13 13 PHE N N 15 124.602 0.4 . . . . . . 13 PHE N . 6504 1 138 . 1 1 14 14 ASN H H 1 8.674 0.05 . . . . . . 14 ASN H . 6504 1 139 . 1 1 14 14 ASN HA H 1 4.388 0.05 . . . . . . 14 ASN HA . 6504 1 140 . 1 1 14 14 ASN HB2 H 1 3.153 0.05 . . . . . . 14 ASN HB2 . 6504 1 141 . 1 1 14 14 ASN HB3 H 1 2.818 0.05 . . . . . . 14 ASN HB3 . 6504 1 142 . 1 1 14 14 ASN HD21 H 1 7.823 0.05 . . . . . . 14 ASN HD21 . 6504 1 143 . 1 1 14 14 ASN HD22 H 1 6.969 0.05 . . . . . . 14 ASN HD22 . 6504 1 144 . 1 1 14 14 ASN C C 13 179.001 0.4 . . . . . . 14 ASN C . 6504 1 145 . 1 1 14 14 ASN CA C 13 55.6 0.4 . . . . . . 14 ASN CA . 6504 1 146 . 1 1 14 14 ASN CB C 13 37.655 0.4 . . . . . . 14 ASN CB . 6504 1 147 . 1 1 14 14 ASN N N 15 117.999 0.4 . . . . . . 14 ASN N . 6504 1 148 . 1 1 14 14 ASN ND2 N 15 111.06 0.4 . . . . . . 14 ASN ND2 . 6504 1 149 . 1 1 15 15 VAL H H 1 8.12 0.05 . . . . . . 15 VAL H . 6504 1 150 . 1 1 15 15 VAL HA H 1 3.71 0.05 . . . . . . 15 VAL HA . 6504 1 151 . 1 1 15 15 VAL HB H 1 2.176 0.05 . . . . . . 15 VAL HB . 6504 1 152 . 1 1 15 15 VAL HG11 H 1 1.139 0.05 . . . . . . 15 VAL HG1 . 6504 1 153 . 1 1 15 15 VAL HG12 H 1 1.139 0.05 . . . . . . 15 VAL HG1 . 6504 1 154 . 1 1 15 15 VAL HG13 H 1 1.139 0.05 . . . . . . 15 VAL HG1 . 6504 1 155 . 1 1 15 15 VAL HG21 H 1 0.958 0.05 . . . . . . 15 VAL HG2 . 6504 1 156 . 1 1 15 15 VAL HG22 H 1 0.958 0.05 . . . . . . 15 VAL HG2 . 6504 1 157 . 1 1 15 15 VAL HG23 H 1 0.958 0.05 . . . . . . 15 VAL HG2 . 6504 1 158 . 1 1 15 15 VAL C C 13 176.91 0.4 . . . . . . 15 VAL C . 6504 1 159 . 1 1 15 15 VAL CA C 13 66.78 0.4 . . . . . . 15 VAL CA . 6504 1 160 . 1 1 15 15 VAL CB C 13 31.628 0.4 . . . . . . 15 VAL CB . 6504 1 161 . 1 1 15 15 VAL CG1 C 13 23.31 0.4 . . . . . . 15 VAL CG1 . 6504 1 162 . 1 1 15 15 VAL CG2 C 13 22.222 0.4 . . . . . . 15 VAL CG2 . 6504 1 163 . 1 1 15 15 VAL N N 15 121.358 0.4 . . . . . . 15 VAL N . 6504 1 164 . 1 1 16 16 CYS H H 1 8.07 0.05 . . . . . . 16 CYS H . 6504 1 165 . 1 1 16 16 CYS HA H 1 3.87 0.05 . . . . . . 16 CYS HA . 6504 1 166 . 1 1 16 16 CYS HB2 H 1 3.442 0.05 . . . . . . 16 CYS HB2 . 6504 1 167 . 1 1 16 16 CYS HB3 H 1 3.004 0.05 . . . . . . 16 CYS HB3 . 6504 1 168 . 1 1 16 16 CYS C C 13 175.004 0.4 . . . . . . 16 CYS C . 6504 1 169 . 1 1 16 16 CYS CA C 13 59.56 0.4 . . . . . . 16 CYS CA . 6504 1 170 . 1 1 16 16 CYS CB C 13 38.596 0.4 . . . . . . 16 CYS CB . 6504 1 171 . 1 1 16 16 CYS N N 15 117.466 0.4 . . . . . . 16 CYS N . 6504 1 172 . 1 1 17 17 ARG H H 1 7.749 0.05 . . . . . . 17 ARG H . 6504 1 173 . 1 1 17 17 ARG HA H 1 3.939 0.05 . . . . . . 17 ARG HA . 6504 1 174 . 1 1 17 17 ARG HB2 H 1 1.76 0.05 . . . . . . 17 ARG HB2 . 6504 1 175 . 1 1 17 17 ARG HB3 H 1 1.654 0.05 . . . . . . 17 ARG HB3 . 6504 1 176 . 1 1 17 17 ARG HG2 H 1 1.17 0.05 . . . . . . 17 ARG HG2 . 6504 1 177 . 1 1 17 17 ARG HD2 H 1 3.255 0.05 . . . . . . 17 ARG HD2 . 6504 1 178 . 1 1 17 17 ARG HD3 H 1 2.547 0.05 . . . . . . 17 ARG HD3 . 6504 1 179 . 1 1 17 17 ARG HE H 1 7.34 0.05 . . . . . . 17 ARG HE . 6504 1 180 . 1 1 17 17 ARG C C 13 178.954 0.4 . . . . . . 17 ARG C . 6504 1 181 . 1 1 17 17 ARG CA C 13 56.287 0.4 . . . . . . 17 ARG CA . 6504 1 182 . 1 1 17 17 ARG CB C 13 29.596 0.4 . . . . . . 17 ARG CB . 6504 1 183 . 1 1 17 17 ARG CG C 13 26.818 0.4 . . . . . . 17 ARG CG . 6504 1 184 . 1 1 17 17 ARG CD C 13 41.771 0.4 . . . . . . 17 ARG CD . 6504 1 185 . 1 1 17 17 ARG N N 15 115.134 0.4 . . . . . . 17 ARG N . 6504 1 186 . 1 1 17 17 ARG NE N 15 84.66 0.4 . . . . . . 17 ARG NE . 6504 1 187 . 1 1 18 18 LEU H H 1 7.714 0.05 . . . . . . 18 LEU H . 6504 1 188 . 1 1 18 18 LEU HA H 1 4.203 0.05 . . . . . . 18 LEU HA . 6504 1 189 . 1 1 18 18 LEU HB2 H 1 2.109 0.05 . . . . . . 18 LEU HB2 . 6504 1 190 . 1 1 18 18 LEU HB3 H 1 1.57 0.05 . . . . . . 18 LEU HB3 . 6504 1 191 . 1 1 18 18 LEU HG H 1 2.057 0.05 . . . . . . 18 LEU HG . 6504 1 192 . 1 1 18 18 LEU HD11 H 1 1.022 0.05 . . . . . . 18 LEU HD1 . 6504 1 193 . 1 1 18 18 LEU HD12 H 1 1.022 0.05 . . . . . . 18 LEU HD1 . 6504 1 194 . 1 1 18 18 LEU HD13 H 1 1.022 0.05 . . . . . . 18 LEU HD1 . 6504 1 195 . 1 1 18 18 LEU HD21 H 1 0.937 0.05 . . . . . . 18 LEU HD2 . 6504 1 196 . 1 1 18 18 LEU HD22 H 1 0.937 0.05 . . . . . . 18 LEU HD2 . 6504 1 197 . 1 1 18 18 LEU HD23 H 1 0.937 0.05 . . . . . . 18 LEU HD2 . 6504 1 198 . 1 1 18 18 LEU CA C 13 60.108 0.4 . . . . . . 18 LEU CA . 6504 1 199 . 1 1 18 18 LEU CB C 13 40.019 0.4 . . . . . . 18 LEU CB . 6504 1 200 . 1 1 18 18 LEU CG C 13 26.034 0.4 . . . . . . 18 LEU CG . 6504 1 201 . 1 1 18 18 LEU CD1 C 13 25.735 0.4 . . . . . . 18 LEU CD1 . 6504 1 202 . 1 1 18 18 LEU CD2 C 13 23.791 0.4 . . . . . . 18 LEU CD2 . 6504 1 203 . 1 1 18 18 LEU N N 15 123.63 0.4 . . . . . . 18 LEU N . 6504 1 204 . 1 1 19 19 PRO HA H 1 4.606 0.05 . . . . . . 19 PRO HA . 6504 1 205 . 1 1 19 19 PRO HB2 H 1 2.051 0.05 . . . . . . 19 PRO HB2 . 6504 1 206 . 1 1 19 19 PRO HG2 H 1 1.78 0.05 . . . . . . 19 PRO HG2 . 6504 1 207 . 1 1 19 19 PRO HD2 H 1 4.085 0.05 . . . . . . 19 PRO HD2 . 6504 1 208 . 1 1 19 19 PRO HD3 H 1 3.591 0.05 . . . . . . 19 PRO HD3 . 6504 1 209 . 1 1 19 19 PRO C C 13 174.923 0.4 . . . . . . 19 PRO C . 6504 1 210 . 1 1 19 19 PRO CA C 13 64.085 0.4 . . . . . . 19 PRO CA . 6504 1 211 . 1 1 19 19 PRO CB C 13 31.518 0.4 . . . . . . 19 PRO CB . 6504 1 212 . 1 1 19 19 PRO CG C 13 27.398 0.4 . . . . . . 19 PRO CG . 6504 1 213 . 1 1 19 19 PRO CD C 13 49.464 0.4 . . . . . . 19 PRO CD . 6504 1 214 . 1 1 20 20 GLY H H 1 7.926 0.05 . . . . . . 20 GLY H . 6504 1 215 . 1 1 20 20 GLY HA2 H 1 4.339 0.05 . . . . . . 20 GLY HA2 . 6504 1 216 . 1 1 20 20 GLY HA3 H 1 3.504 0.05 . . . . . . 20 GLY HA3 . 6504 1 217 . 1 1 20 20 GLY C C 13 173.019 0.4 . . . . . . 20 GLY C . 6504 1 218 . 1 1 20 20 GLY CA C 13 44.455 0.4 . . . . . . 20 GLY CA . 6504 1 219 . 1 1 20 20 GLY N N 15 103.237 0.4 . . . . . . 20 GLY N . 6504 1 220 . 1 1 21 21 THR H H 1 7.105 0.05 . . . . . . 21 THR H . 6504 1 221 . 1 1 21 21 THR HA H 1 3.845 0.05 . . . . . . 21 THR HA . 6504 1 222 . 1 1 21 21 THR HB H 1 3.902 0.05 . . . . . . 21 THR HB . 6504 1 223 . 1 1 21 21 THR HG21 H 1 1.19 0.05 . . . . . . 21 THR HG2 . 6504 1 224 . 1 1 21 21 THR HG22 H 1 1.19 0.05 . . . . . . 21 THR HG2 . 6504 1 225 . 1 1 21 21 THR HG23 H 1 1.19 0.05 . . . . . . 21 THR HG2 . 6504 1 226 . 1 1 21 21 THR CA C 13 60.512 0.4 . . . . . . 21 THR CA . 6504 1 227 . 1 1 21 21 THR CB C 13 69.351 0.4 . . . . . . 21 THR CB . 6504 1 228 . 1 1 21 21 THR CG2 C 13 23.811 0.4 . . . . . . 21 THR CG2 . 6504 1 229 . 1 1 21 21 THR N N 15 116.682 0.4 . . . . . . 21 THR N . 6504 1 230 . 1 1 22 22 PRO HA H 1 4.308 0.05 . . . . . . 22 PRO HA . 6504 1 231 . 1 1 22 22 PRO HB2 H 1 2.592 0.05 . . . . . . 22 PRO HB2 . 6504 1 232 . 1 1 22 22 PRO HB3 H 1 1.851 0.05 . . . . . . 22 PRO HB3 . 6504 1 233 . 1 1 22 22 PRO HG2 H 1 2.203 0.05 . . . . . . 22 PRO HG2 . 6504 1 234 . 1 1 22 22 PRO HG3 H 1 2.133 0.05 . . . . . . 22 PRO HG3 . 6504 1 235 . 1 1 22 22 PRO HD2 H 1 3.957 0.05 . . . . . . 22 PRO HD2 . 6504 1 236 . 1 1 22 22 PRO HD3 H 1 3.526 0.05 . . . . . . 22 PRO HD3 . 6504 1 237 . 1 1 22 22 PRO C C 13 176.967 0.4 . . . . . . 22 PRO C . 6504 1 238 . 1 1 22 22 PRO CA C 13 63.862 0.4 . . . . . . 22 PRO CA . 6504 1 239 . 1 1 22 22 PRO CB C 13 32.576 0.4 . . . . . . 22 PRO CB . 6504 1 240 . 1 1 22 22 PRO CG C 13 27.815 0.4 . . . . . . 22 PRO CG . 6504 1 241 . 1 1 22 22 PRO CD C 13 50.972 0.4 . . . . . . 22 PRO CD . 6504 1 242 . 1 1 23 23 GLU H H 1 9.129 0.05 . . . . . . 23 GLU H . 6504 1 243 . 1 1 23 23 GLU HA H 1 3.579 0.05 . . . . . . 23 GLU HA . 6504 1 244 . 1 1 23 23 GLU HB2 H 1 2.107 0.05 . . . . . . 23 GLU HB2 . 6504 1 245 . 1 1 23 23 GLU HG2 H 1 2.387 0.05 . . . . . . 23 GLU HG2 . 6504 1 246 . 1 1 23 23 GLU HG3 H 1 2.279 0.05 . . . . . . 23 GLU HG3 . 6504 1 247 . 1 1 23 23 GLU C C 13 177.841 0.4 . . . . . . 23 GLU C . 6504 1 248 . 1 1 23 23 GLU CA C 13 61.212 0.4 . . . . . . 23 GLU CA . 6504 1 249 . 1 1 23 23 GLU CB C 13 30.1 0.4 . . . . . . 23 GLU CB . 6504 1 250 . 1 1 23 23 GLU CG C 13 36.908 0.4 . . . . . . 23 GLU CG . 6504 1 251 . 1 1 23 23 GLU N N 15 124.992 0.4 . . . . . . 23 GLU N . 6504 1 252 . 1 1 24 24 ALA H H 1 9.284 0.05 . . . . . . 24 ALA H . 6504 1 253 . 1 1 24 24 ALA HA H 1 4.081 0.05 . . . . . . 24 ALA HA . 6504 1 254 . 1 1 24 24 ALA HB1 H 1 1.432 0.05 . . . . . . 24 ALA HB . 6504 1 255 . 1 1 24 24 ALA HB2 H 1 1.432 0.05 . . . . . . 24 ALA HB . 6504 1 256 . 1 1 24 24 ALA HB3 H 1 1.432 0.05 . . . . . . 24 ALA HB . 6504 1 257 . 1 1 24 24 ALA C C 13 180.514 0.4 . . . . . . 24 ALA C . 6504 1 258 . 1 1 24 24 ALA CA C 13 55.358 0.4 . . . . . . 24 ALA CA . 6504 1 259 . 1 1 24 24 ALA CB C 13 18.428 0.4 . . . . . . 24 ALA CB . 6504 1 260 . 1 1 24 24 ALA N N 15 119.535 0.4 . . . . . . 24 ALA N . 6504 1 261 . 1 1 25 25 LEU H H 1 6.935 0.05 . . . . . . 25 LEU H . 6504 1 262 . 1 1 25 25 LEU HA H 1 4.224 0.05 . . . . . . 25 LEU HA . 6504 1 263 . 1 1 25 25 LEU HB2 H 1 1.635 0.05 . . . . . . 25 LEU HB2 . 6504 1 264 . 1 1 25 25 LEU HB3 H 1 1.729 0.05 . . . . . . 25 LEU HB3 . 6504 1 265 . 1 1 25 25 LEU HG H 1 1.642 0.05 . . . . . . 25 LEU HG . 6504 1 266 . 1 1 25 25 LEU HD11 H 1 0.966 0.05 . . . . . . 25 LEU HD1 . 6504 1 267 . 1 1 25 25 LEU HD12 H 1 0.966 0.05 . . . . . . 25 LEU HD1 . 6504 1 268 . 1 1 25 25 LEU HD13 H 1 0.966 0.05 . . . . . . 25 LEU HD1 . 6504 1 269 . 1 1 25 25 LEU HD21 H 1 0.893 0.05 . . . . . . 25 LEU HD2 . 6504 1 270 . 1 1 25 25 LEU HD22 H 1 0.893 0.05 . . . . . . 25 LEU HD2 . 6504 1 271 . 1 1 25 25 LEU HD23 H 1 0.893 0.05 . . . . . . 25 LEU HD2 . 6504 1 272 . 1 1 25 25 LEU C C 13 178.277 0.4 . . . . . . 25 LEU C . 6504 1 273 . 1 1 25 25 LEU CA C 13 57.39 0.4 . . . . . . 25 LEU CA . 6504 1 274 . 1 1 25 25 LEU CB C 13 41.913 0.4 . . . . . . 25 LEU CB . 6504 1 275 . 1 1 25 25 LEU CG C 13 27.36 0.4 . . . . . . 25 LEU CG . 6504 1 276 . 1 1 25 25 LEU CD1 C 13 24.899 0.4 . . . . . . 25 LEU CD1 . 6504 1 277 . 1 1 25 25 LEU CD2 C 13 24.336 0.4 . . . . . . 25 LEU CD2 . 6504 1 278 . 1 1 25 25 LEU N N 15 117.504 0.4 . . . . . . 25 LEU N . 6504 1 279 . 1 1 26 26 CYS H H 1 7.685 0.05 . . . . . . 26 CYS H . 6504 1 280 . 1 1 26 26 CYS HA H 1 4.543 0.05 . . . . . . 26 CYS HA . 6504 1 281 . 1 1 26 26 CYS HB2 H 1 2.625 0.05 . . . . . . 26 CYS HB2 . 6504 1 282 . 1 1 26 26 CYS HB3 H 1 2.44 0.05 . . . . . . 26 CYS HB3 . 6504 1 283 . 1 1 26 26 CYS C C 13 178.393 0.4 . . . . . . 26 CYS C . 6504 1 284 . 1 1 26 26 CYS CA C 13 56.673 0.4 . . . . . . 26 CYS CA . 6504 1 285 . 1 1 26 26 CYS CB C 13 38.213 0.4 . . . . . . 26 CYS CB . 6504 1 286 . 1 1 26 26 CYS N N 15 115.132 0.4 . . . . . . 26 CYS N . 6504 1 287 . 1 1 27 27 ALA H H 1 9.34 0.05 . . . . . . 27 ALA H . 6504 1 288 . 1 1 27 27 ALA HA H 1 3.961 0.05 . . . . . . 27 ALA HA . 6504 1 289 . 1 1 27 27 ALA HB1 H 1 1.461 0.05 . . . . . . 27 ALA HB . 6504 1 290 . 1 1 27 27 ALA HB2 H 1 1.461 0.05 . . . . . . 27 ALA HB . 6504 1 291 . 1 1 27 27 ALA HB3 H 1 1.461 0.05 . . . . . . 27 ALA HB . 6504 1 292 . 1 1 27 27 ALA C C 13 177.447 0.4 . . . . . . 27 ALA C . 6504 1 293 . 1 1 27 27 ALA CA C 13 56.836 0.4 . . . . . . 27 ALA CA . 6504 1 294 . 1 1 27 27 ALA CB C 13 17.119 0.4 . . . . . . 27 ALA CB . 6504 1 295 . 1 1 27 27 ALA N N 15 125.624 0.4 . . . . . . 27 ALA N . 6504 1 296 . 1 1 28 28 THR H H 1 7.732 0.05 . . . . . . 28 THR H . 6504 1 297 . 1 1 28 28 THR HA H 1 3.956 0.05 . . . . . . 28 THR HA . 6504 1 298 . 1 1 28 28 THR HB H 1 4.235 0.05 . . . . . . 28 THR HB . 6504 1 299 . 1 1 28 28 THR HG21 H 1 1.113 0.05 . . . . . . 28 THR HG2 . 6504 1 300 . 1 1 28 28 THR HG22 H 1 1.113 0.05 . . . . . . 28 THR HG2 . 6504 1 301 . 1 1 28 28 THR HG23 H 1 1.113 0.05 . . . . . . 28 THR HG2 . 6504 1 302 . 1 1 28 28 THR C C 13 176.91 0.4 . . . . . . 28 THR C . 6504 1 303 . 1 1 28 28 THR CA C 13 66.83 0.4 . . . . . . 28 THR CA . 6504 1 304 . 1 1 28 28 THR CB C 13 68.822 0.4 . . . . . . 28 THR CB . 6504 1 305 . 1 1 28 28 THR CG2 C 13 21.705 0.4 . . . . . . 28 THR CG2 . 6504 1 306 . 1 1 28 28 THR N N 15 114.182 0.4 . . . . . . 28 THR N . 6504 1 307 . 1 1 29 29 TYR H H 1 7.948 0.05 . . . . . . 29 TYR H . 6504 1 308 . 1 1 29 29 TYR HA H 1 4.338 0.05 . . . . . . 29 TYR HA . 6504 1 309 . 1 1 29 29 TYR HB2 H 1 3.155 0.05 . . . . . . 29 TYR HB2 . 6504 1 310 . 1 1 29 29 TYR HB3 H 1 2.979 0.05 . . . . . . 29 TYR HB3 . 6504 1 311 . 1 1 29 29 TYR HD1 H 1 6.98 0.05 . . . . . . 29 TYR HD1 . 6504 1 312 . 1 1 29 29 TYR HD2 H 1 7.159 0.05 . . . . . . 29 TYR HD2 . 6504 1 313 . 1 1 29 29 TYR C C 13 175.769 0.4 . . . . . . 29 TYR C . 6504 1 314 . 1 1 29 29 TYR CA C 13 61.353 0.4 . . . . . . 29 TYR CA . 6504 1 315 . 1 1 29 29 TYR CB C 13 39.252 0.4 . . . . . . 29 TYR CB . 6504 1 316 . 1 1 29 29 TYR N N 15 117.116 0.4 . . . . . . 29 TYR N . 6504 1 317 . 1 1 30 30 THR H H 1 7.662 0.05 . . . . . . 30 THR H . 6504 1 318 . 1 1 30 30 THR HA H 1 4.501 0.05 . . . . . . 30 THR HA . 6504 1 319 . 1 1 30 30 THR HB H 1 4.68 0.05 . . . . . . 30 THR HB . 6504 1 320 . 1 1 30 30 THR HG21 H 1 1.384 0.05 . . . . . . 30 THR HG2 . 6504 1 321 . 1 1 30 30 THR HG22 H 1 1.384 0.05 . . . . . . 30 THR HG2 . 6504 1 322 . 1 1 30 30 THR HG23 H 1 1.384 0.05 . . . . . . 30 THR HG2 . 6504 1 323 . 1 1 30 30 THR C C 13 176.295 0.4 . . . . . . 30 THR C . 6504 1 324 . 1 1 30 30 THR CA C 13 62.632 0.4 . . . . . . 30 THR CA . 6504 1 325 . 1 1 30 30 THR CB C 13 71.955 0.4 . . . . . . 30 THR CB . 6504 1 326 . 1 1 30 30 THR CG2 C 13 21.932 0.4 . . . . . . 30 THR CG2 . 6504 1 327 . 1 1 30 30 THR N N 15 103.889 0.4 . . . . . . 30 THR N . 6504 1 328 . 1 1 31 31 GLY H H 1 8.091 0.05 . . . . . . 31 GLY H . 6504 1 329 . 1 1 31 31 GLY HA2 H 1 4.38 0.05 . . . . . . 31 GLY HA2 . 6504 1 330 . 1 1 31 31 GLY HA3 H 1 3.93 0.05 . . . . . . 31 GLY HA3 . 6504 1 331 . 1 1 31 31 GLY C C 13 175.302 0.4 . . . . . . 31 GLY C . 6504 1 332 . 1 1 31 31 GLY CA C 13 45.415 0.4 . . . . . . 31 GLY CA . 6504 1 333 . 1 1 31 31 GLY N N 15 108.845 0.4 . . . . . . 31 GLY N . 6504 1 334 . 1 1 32 32 CYS H H 1 7.699 0.05 . . . . . . 32 CYS H . 6504 1 335 . 1 1 32 32 CYS HA H 1 5.089 0.05 . . . . . . 32 CYS HA . 6504 1 336 . 1 1 32 32 CYS HB2 H 1 2.826 0.05 . . . . . . 32 CYS HB2 . 6504 1 337 . 1 1 32 32 CYS HB3 H 1 2.488 0.05 . . . . . . 32 CYS HB3 . 6504 1 338 . 1 1 32 32 CYS C C 13 171.336 0.4 . . . . . . 32 CYS C . 6504 1 339 . 1 1 32 32 CYS CA C 13 59.122 0.4 . . . . . . 32 CYS CA . 6504 1 340 . 1 1 32 32 CYS CB C 13 47.77 0.4 . . . . . . 32 CYS CB . 6504 1 341 . 1 1 32 32 CYS N N 15 116.879 0.4 . . . . . . 32 CYS N . 6504 1 342 . 1 1 33 33 ILE H H 1 9.019 0.05 . . . . . . 33 ILE H . 6504 1 343 . 1 1 33 33 ILE HA H 1 4.626 0.05 . . . . . . 33 ILE HA . 6504 1 344 . 1 1 33 33 ILE HB H 1 1.521 0.05 . . . . . . 33 ILE HB . 6504 1 345 . 1 1 33 33 ILE HG12 H 1 0.868 0.05 . . . . . . 33 ILE HG12 . 6504 1 346 . 1 1 33 33 ILE HG13 H 1 0.469 0.05 . . . . . . 33 ILE HG13 . 6504 1 347 . 1 1 33 33 ILE HG21 H 1 0.473 0.05 . . . . . . 33 ILE HG2 . 6504 1 348 . 1 1 33 33 ILE HG22 H 1 0.473 0.05 . . . . . . 33 ILE HG2 . 6504 1 349 . 1 1 33 33 ILE HG23 H 1 0.473 0.05 . . . . . . 33 ILE HG2 . 6504 1 350 . 1 1 33 33 ILE HD11 H 1 -0.022 0.05 . . . . . . 33 ILE HD1 . 6504 1 351 . 1 1 33 33 ILE HD12 H 1 -0.022 0.05 . . . . . . 33 ILE HD1 . 6504 1 352 . 1 1 33 33 ILE HD13 H 1 -0.022 0.05 . . . . . . 33 ILE HD1 . 6504 1 353 . 1 1 33 33 ILE C C 13 173.759 0.4 . . . . . . 33 ILE C . 6504 1 354 . 1 1 33 33 ILE CA C 13 59.827 0.4 . . . . . . 33 ILE CA . 6504 1 355 . 1 1 33 33 ILE CB C 13 41.718 0.4 . . . . . . 33 ILE CB . 6504 1 356 . 1 1 33 33 ILE CG1 C 13 25.755 0.4 . . . . . . 33 ILE CG1 . 6504 1 357 . 1 1 33 33 ILE CG2 C 13 16.925 0.4 . . . . . . 33 ILE CG2 . 6504 1 358 . 1 1 33 33 ILE CD1 C 13 12.722 0.4 . . . . . . 33 ILE CD1 . 6504 1 359 . 1 1 33 33 ILE N N 15 113.543 0.4 . . . . . . 33 ILE N . 6504 1 360 . 1 1 34 34 ILE H H 1 8.33 0.05 . . . . . . 34 ILE H . 6504 1 361 . 1 1 34 34 ILE HA H 1 4.721 0.05 . . . . . . 34 ILE HA . 6504 1 362 . 1 1 34 34 ILE HB H 1 1.631 0.05 . . . . . . 34 ILE HB . 6504 1 363 . 1 1 34 34 ILE HG12 H 1 1.198 0.05 . . . . . . 34 ILE HG12 . 6504 1 364 . 1 1 34 34 ILE HG13 H 1 1.086 0.05 . . . . . . 34 ILE HG13 . 6504 1 365 . 1 1 34 34 ILE HG21 H 1 0.695 0.05 . . . . . . 34 ILE HG2 . 6504 1 366 . 1 1 34 34 ILE HG22 H 1 0.695 0.05 . . . . . . 34 ILE HG2 . 6504 1 367 . 1 1 34 34 ILE HG23 H 1 0.695 0.05 . . . . . . 34 ILE HG2 . 6504 1 368 . 1 1 34 34 ILE HD11 H 1 0.714 0.05 . . . . . . 34 ILE HD1 . 6504 1 369 . 1 1 34 34 ILE HD12 H 1 0.714 0.05 . . . . . . 34 ILE HD1 . 6504 1 370 . 1 1 34 34 ILE HD13 H 1 0.714 0.05 . . . . . . 34 ILE HD1 . 6504 1 371 . 1 1 34 34 ILE C C 13 176.601 0.4 . . . . . . 34 ILE C . 6504 1 372 . 1 1 34 34 ILE CA C 13 59.992 0.4 . . . . . . 34 ILE CA . 6504 1 373 . 1 1 34 34 ILE CB C 13 38.346 0.4 . . . . . . 34 ILE CB . 6504 1 374 . 1 1 34 34 ILE CG1 C 13 27.2 0.4 . . . . . . 34 ILE CG1 . 6504 1 375 . 1 1 34 34 ILE CG2 C 13 17.267 0.4 . . . . . . 34 ILE CG2 . 6504 1 376 . 1 1 34 34 ILE CD1 C 13 13.144 0.4 . . . . . . 34 ILE CD1 . 6504 1 377 . 1 1 34 34 ILE N N 15 122.242 0.4 . . . . . . 34 ILE N . 6504 1 378 . 1 1 35 35 ILE H H 1 8.758 0.05 . . . . . . 35 ILE H . 6504 1 379 . 1 1 35 35 ILE HA H 1 4.92 0.05 . . . . . . 35 ILE HA . 6504 1 380 . 1 1 35 35 ILE HB H 1 1.99 0.05 . . . . . . 35 ILE HB . 6504 1 381 . 1 1 35 35 ILE HG12 H 1 1.41 0.05 . . . . . . 35 ILE HG12 . 6504 1 382 . 1 1 35 35 ILE HG13 H 1 0.84 0.05 . . . . . . 35 ILE HG13 . 6504 1 383 . 1 1 35 35 ILE HG21 H 1 0.715 0.05 . . . . . . 35 ILE HG2 . 6504 1 384 . 1 1 35 35 ILE HG22 H 1 0.715 0.05 . . . . . . 35 ILE HG2 . 6504 1 385 . 1 1 35 35 ILE HG23 H 1 0.715 0.05 . . . . . . 35 ILE HG2 . 6504 1 386 . 1 1 35 35 ILE HD11 H 1 0.591 0.05 . . . . . . 35 ILE HD1 . 6504 1 387 . 1 1 35 35 ILE HD12 H 1 0.591 0.05 . . . . . . 35 ILE HD1 . 6504 1 388 . 1 1 35 35 ILE HD13 H 1 0.591 0.05 . . . . . . 35 ILE HD1 . 6504 1 389 . 1 1 35 35 ILE CA C 13 57.593 0.4 . . . . . . 35 ILE CA . 6504 1 390 . 1 1 35 35 ILE CB C 13 39.429 0.4 . . . . . . 35 ILE CB . 6504 1 391 . 1 1 35 35 ILE CG1 C 13 25.832 0.4 . . . . . . 35 ILE CG1 . 6504 1 392 . 1 1 35 35 ILE CG2 C 13 17.565 0.4 . . . . . . 35 ILE CG2 . 6504 1 393 . 1 1 35 35 ILE CD1 C 13 14.875 0.4 . . . . . . 35 ILE CD1 . 6504 1 394 . 1 1 35 35 ILE N N 15 121.463 0.4 . . . . . . 35 ILE N . 6504 1 395 . 1 1 36 36 PRO HA H 1 4.541 0.05 . . . . . . 36 PRO HA . 6504 1 396 . 1 1 36 36 PRO HB2 H 1 2.228 0.05 . . . . . . 36 PRO HB2 . 6504 1 397 . 1 1 36 36 PRO HB3 H 1 1.981 0.05 . . . . . . 36 PRO HB3 . 6504 1 398 . 1 1 36 36 PRO HD2 H 1 3.788 0.05 . . . . . . 36 PRO HD2 . 6504 1 399 . 1 1 36 36 PRO HD3 H 1 3.714 0.05 . . . . . . 36 PRO HD3 . 6504 1 400 . 1 1 36 36 PRO C C 13 178.852 0.4 . . . . . . 36 PRO C . 6504 1 401 . 1 1 36 36 PRO CA C 13 63.393 0.4 . . . . . . 36 PRO CA . 6504 1 402 . 1 1 36 36 PRO CB C 13 32.068 0.4 . . . . . . 36 PRO CB . 6504 1 403 . 1 1 36 36 PRO CD C 13 50.52 0.4 . . . . . . 36 PRO CD . 6504 1 404 . 1 1 37 37 GLY H H 1 7.598 0.05 . . . . . . 37 GLY H . 6504 1 405 . 1 1 37 37 GLY HA2 H 1 4.18 0.05 . . . . . . 37 GLY HA2 . 6504 1 406 . 1 1 37 37 GLY HA3 H 1 3.815 0.05 . . . . . . 37 GLY HA3 . 6504 1 407 . 1 1 37 37 GLY C C 13 172.864 0.4 . . . . . . 37 GLY C . 6504 1 408 . 1 1 37 37 GLY CA C 13 44.395 0.4 . . . . . . 37 GLY CA . 6504 1 409 . 1 1 37 37 GLY N N 15 107.367 0.4 . . . . . . 37 GLY N . 6504 1 410 . 1 1 38 38 ALA H H 1 8.278 0.05 . . . . . . 38 ALA H . 6504 1 411 . 1 1 38 38 ALA HA H 1 4.281 0.05 . . . . . . 38 ALA HA . 6504 1 412 . 1 1 38 38 ALA HB1 H 1 1.403 0.05 . . . . . . 38 ALA HB . 6504 1 413 . 1 1 38 38 ALA HB2 H 1 1.403 0.05 . . . . . . 38 ALA HB . 6504 1 414 . 1 1 38 38 ALA HB3 H 1 1.403 0.05 . . . . . . 38 ALA HB . 6504 1 415 . 1 1 38 38 ALA C C 13 177.748 0.4 . . . . . . 38 ALA C . 6504 1 416 . 1 1 38 38 ALA CA C 13 53.124 0.4 . . . . . . 38 ALA CA . 6504 1 417 . 1 1 38 38 ALA CB C 13 20.491 0.4 . . . . . . 38 ALA CB . 6504 1 418 . 1 1 38 38 ALA N N 15 119.136 0.4 . . . . . . 38 ALA N . 6504 1 419 . 1 1 39 39 THR H H 1 7.705 0.05 . . . . . . 39 THR H . 6504 1 420 . 1 1 39 39 THR HA H 1 4.427 0.05 . . . . . . 39 THR HA . 6504 1 421 . 1 1 39 39 THR HB H 1 3.895 0.05 . . . . . . 39 THR HB . 6504 1 422 . 1 1 39 39 THR HG21 H 1 1.151 0.05 . . . . . . 39 THR HG2 . 6504 1 423 . 1 1 39 39 THR HG22 H 1 1.151 0.05 . . . . . . 39 THR HG2 . 6504 1 424 . 1 1 39 39 THR HG23 H 1 1.151 0.05 . . . . . . 39 THR HG2 . 6504 1 425 . 1 1 39 39 THR C C 13 173.824 0.4 . . . . . . 39 THR C . 6504 1 426 . 1 1 39 39 THR CA C 13 60.977 0.4 . . . . . . 39 THR CA . 6504 1 427 . 1 1 39 39 THR CB C 13 70.119 0.4 . . . . . . 39 THR CB . 6504 1 428 . 1 1 39 39 THR CG2 C 13 21.841 0.4 . . . . . . 39 THR CG2 . 6504 1 429 . 1 1 39 39 THR N N 15 112.366 0.4 . . . . . . 39 THR N . 6504 1 430 . 1 1 40 40 CYS H H 1 9.036 0.05 . . . . . . 40 CYS H . 6504 1 431 . 1 1 40 40 CYS HA H 1 4.69 0.05 . . . . . . 40 CYS HA . 6504 1 432 . 1 1 40 40 CYS HB2 H 1 3.358 0.05 . . . . . . 40 CYS HB2 . 6504 1 433 . 1 1 40 40 CYS HB3 H 1 2.64 0.05 . . . . . . 40 CYS HB3 . 6504 1 434 . 1 1 40 40 CYS CA C 13 54.595 0.4 . . . . . . 40 CYS CA . 6504 1 435 . 1 1 40 40 CYS CB C 13 39.696 0.4 . . . . . . 40 CYS CB . 6504 1 436 . 1 1 40 40 CYS N N 15 126.779 0.4 . . . . . . 40 CYS N . 6504 1 437 . 1 1 41 41 PRO HA H 1 4.568 0.05 . . . . . . 41 PRO HA . 6504 1 438 . 1 1 41 41 PRO HB2 H 1 2.43 0.05 . . . . . . 41 PRO HB2 . 6504 1 439 . 1 1 41 41 PRO HB3 H 1 2.223 0.05 . . . . . . 41 PRO HB3 . 6504 1 440 . 1 1 41 41 PRO HG2 H 1 1.946 0.05 . . . . . . 41 PRO HG2 . 6504 1 441 . 1 1 41 41 PRO HD2 H 1 3.791 0.05 . . . . . . 41 PRO HD2 . 6504 1 442 . 1 1 41 41 PRO HD3 H 1 3.52 0.05 . . . . . . 41 PRO HD3 . 6504 1 443 . 1 1 41 41 PRO C C 13 178.117 0.4 . . . . . . 41 PRO C . 6504 1 444 . 1 1 41 41 PRO CA C 13 62.509 0.4 . . . . . . 41 PRO CA . 6504 1 445 . 1 1 41 41 PRO CB C 13 32.467 0.4 . . . . . . 41 PRO CB . 6504 1 446 . 1 1 41 41 PRO CD C 13 49.95 0.4 . . . . . . 41 PRO CD . 6504 1 447 . 1 1 42 42 GLY H H 1 8.706 0.05 . . . . . . 42 GLY H . 6504 1 448 . 1 1 42 42 GLY HA2 H 1 3.885 0.05 . . . . . . 42 GLY HA2 . 6504 1 449 . 1 1 42 42 GLY HA3 H 1 3.774 0.05 . . . . . . 42 GLY HA3 . 6504 1 450 . 1 1 42 42 GLY C C 13 174.441 0.4 . . . . . . 42 GLY C . 6504 1 451 . 1 1 42 42 GLY CA C 13 47.375 0.4 . . . . . . 42 GLY CA . 6504 1 452 . 1 1 42 42 GLY N N 15 107.63 0.4 . . . . . . 42 GLY N . 6504 1 453 . 1 1 43 43 ASP H H 1 8.876 0.05 . . . . . . 43 ASP H . 6504 1 454 . 1 1 43 43 ASP HA H 1 4.501 0.05 . . . . . . 43 ASP HA . 6504 1 455 . 1 1 43 43 ASP HB2 H 1 2.665 0.05 . . . . . . 43 ASP HB2 . 6504 1 456 . 1 1 43 43 ASP HB3 H 1 2.593 0.05 . . . . . . 43 ASP HB3 . 6504 1 457 . 1 1 43 43 ASP C C 13 175.339 0.4 . . . . . . 43 ASP C . 6504 1 458 . 1 1 43 43 ASP CA C 13 53.888 0.4 . . . . . . 43 ASP CA . 6504 1 459 . 1 1 43 43 ASP CB C 13 38.706 0.4 . . . . . . 43 ASP CB . 6504 1 460 . 1 1 43 43 ASP N N 15 114.881 0.4 . . . . . . 43 ASP N . 6504 1 461 . 1 1 44 44 TYR H H 1 7.963 0.05 . . . . . . 44 TYR H . 6504 1 462 . 1 1 44 44 TYR HA H 1 4.369 0.05 . . . . . . 44 TYR HA . 6504 1 463 . 1 1 44 44 TYR HB2 H 1 2.625 0.05 . . . . . . 44 TYR HB2 . 6504 1 464 . 1 1 44 44 TYR HB3 H 1 2.328 0.05 . . . . . . 44 TYR HB3 . 6504 1 465 . 1 1 44 44 TYR HD1 H 1 6.824 0.05 . . . . . . 44 TYR HD1 . 6504 1 466 . 1 1 44 44 TYR HD2 H 1 6.63 0.05 . . . . . . 44 TYR HD2 . 6504 1 467 . 1 1 44 44 TYR HE1 H 1 6.932 0.05 . . . . . . 44 TYR HE1 . 6504 1 468 . 1 1 44 44 TYR C C 13 174.435 0.4 . . . . . . 44 TYR C . 6504 1 469 . 1 1 44 44 TYR CA C 13 56.728 0.4 . . . . . . 44 TYR CA . 6504 1 470 . 1 1 44 44 TYR CB C 13 39.675 0.4 . . . . . . 44 TYR CB . 6504 1 471 . 1 1 44 44 TYR N N 15 121.898 0.4 . . . . . . 44 TYR N . 6504 1 472 . 1 1 45 45 ALA H H 1 7.774 0.05 . . . . . . 45 ALA H . 6504 1 473 . 1 1 45 45 ALA HA H 1 4.361 0.05 . . . . . . 45 ALA HA . 6504 1 474 . 1 1 45 45 ALA HB1 H 1 1.322 0.05 . . . . . . 45 ALA HB . 6504 1 475 . 1 1 45 45 ALA HB2 H 1 1.322 0.05 . . . . . . 45 ALA HB . 6504 1 476 . 1 1 45 45 ALA HB3 H 1 1.322 0.05 . . . . . . 45 ALA HB . 6504 1 477 . 1 1 45 45 ALA C C 13 177.373 0.4 . . . . . . 45 ALA C . 6504 1 478 . 1 1 45 45 ALA CA C 13 52.361 0.4 . . . . . . 45 ALA CA . 6504 1 479 . 1 1 45 45 ALA CB C 13 19.347 0.4 . . . . . . 45 ALA CB . 6504 1 480 . 1 1 45 45 ALA N N 15 120.755 0.4 . . . . . . 45 ALA N . 6504 1 481 . 1 1 46 46 ASN H H 1 8.138 0.05 . . . . . . 46 ASN H . 6504 1 482 . 1 1 46 46 ASN HA H 1 4.67 0.05 . . . . . . 46 ASN HA . 6504 1 483 . 1 1 46 46 ASN HB2 H 1 2.56 0.05 . . . . . . 46 ASN HB2 . 6504 1 484 . 1 1 46 46 ASN HB3 H 1 1.776 0.05 . . . . . . 46 ASN HB3 . 6504 1 485 . 1 1 46 46 ASN HD21 H 1 6.872 0.05 . . . . . . 46 ASN HD21 . 6504 1 486 . 1 1 46 46 ASN CA C 13 54.588 0.4 . . . . . . 46 ASN CA . 6504 1 487 . 1 1 46 46 ASN CB C 13 42.51 0.4 . . . . . . 46 ASN CB . 6504 1 488 . 1 1 46 46 ASN N N 15 121.95 0.4 . . . . . . 46 ASN N . 6504 1 489 . 1 1 46 46 ASN ND2 N 15 111.187 0.4 . . . . . . 46 ASN ND2 . 6504 1 stop_ save_