data_50486 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50486 _Entry.Title ; 1H and 13C chemical shifts for hECP30 in aqueous solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-30 _Entry.Accession_date 2020-09-30 _Entry.Last_release_date 2020-09-30 _Entry.Original_release_date 2020-09-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Belen Chaves-Arquero . . . 0000-0002-2761-2336 50486 2 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 50486 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 50486 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 327 50486 '1H chemical shifts' 631 50486 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-08-18 2020-09-30 update BMRB 'update entry citation' 50486 1 . . 2021-08-11 2020-09-30 original author 'original release' 50486 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50487 'Orn analog of hECP30 in aqueous solution' 50486 BMRB 50488 '[D-Orn1,D-Pro2] Orn analog of hECP30 in aqueous solution' 50486 BMRB 50489 '[DPro2] Orn analogue of hECP30 in aqueous solution' 50486 BMRB 50490 'hECP30 in DPC micelles' 50486 BMRB 50491 'Orn analogue of hECP30 in DPC micelles' 50486 BMRB 50492 '[DOrn1-DPro2] Orn analogue of hECP30 in DPC micelles' 50486 BMRB 50493 '[DPro2]-Orn analogue of hECP30 in DPC micelles' 50486 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50486 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34342438 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Rationally Modified Antimicrobial Peptides from the N-Terminal Domain of Human RNase 3 Show Exceptional Serum Stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 15 _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 11472 _Citation.Page_last 11482 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Daniel Sandin . . . . 50486 1 2 Javier Valle . . . . 50486 1 3 Belen Chaves-Arquero . . . . 50486 1 4 Guillem Prats-Ejarque . . . . 50486 1 5 Maria-Nieves Larrosa . . . . 50486 1 6 Juan Gonzalez . J. . . 50486 1 7 'M. Angeles' Jimenez . . . . 50486 1 8 Ester Boix . . . . 50486 1 9 David Andreu . . . . 50486 1 10 Marc Torrent . . . . 50486 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide, eosinophil cationic protein' 50486 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50486 _Assembly.ID 1 _Assembly.Name hECP30 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 hECP30 1 $entity_1 . . yes native no no . . . 50486 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50486 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RPFTRAQWFAIQHISPRTIA MRAINNYRWRX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'X is the amidated C-terminal carboxylate' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3757.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ARG . 50486 1 2 . PRO . 50486 1 3 . PHE . 50486 1 4 . THR . 50486 1 5 . ARG . 50486 1 6 . ALA . 50486 1 7 . GLN . 50486 1 8 . TRP . 50486 1 9 . PHE . 50486 1 10 . ALA . 50486 1 11 . ILE . 50486 1 12 . GLN . 50486 1 13 . HIS . 50486 1 14 . ILE . 50486 1 15 . SER . 50486 1 16 . PRO . 50486 1 17 . ARG . 50486 1 18 . THR . 50486 1 19 . ILE . 50486 1 20 . ALA . 50486 1 21 . MET . 50486 1 22 . ARG . 50486 1 23 . ALA . 50486 1 24 . ILE . 50486 1 25 . ASN . 50486 1 26 . ASN . 50486 1 27 . TYR . 50486 1 28 . ARG . 50486 1 29 . TRP . 50486 1 30 . ARG . 50486 1 31 . NH2 . 50486 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 . ARG 1 1 50486 1 . PRO 2 2 50486 1 . PHE 3 3 50486 1 . THR 4 4 50486 1 . ARG 5 5 50486 1 . ALA 6 6 50486 1 . GLN 7 7 50486 1 . TRP 8 8 50486 1 . PHE 9 9 50486 1 . ALA 10 10 50486 1 . ILE 11 11 50486 1 . GLN 12 12 50486 1 . HIS 13 13 50486 1 . ILE 14 14 50486 1 . SER 15 15 50486 1 . PRO 16 16 50486 1 . ARG 17 17 50486 1 . THR 18 18 50486 1 . ILE 19 19 50486 1 . ALA 20 20 50486 1 . MET 21 21 50486 1 . ARG 22 22 50486 1 . ALA 23 23 50486 1 . ILE 24 24 50486 1 . ASN 25 25 50486 1 . ASN 26 26 50486 1 . TYR 27 27 50486 1 . ARG 28 28 50486 1 . TRP 29 29 50486 1 . ARG 30 30 50486 1 . NH2 31 31 50486 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50486 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . . . . . . . . . . . . 50486 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50486 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50486 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50486 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 50486 NH2 N SMILES ACDLabs 10.04 50486 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50486 NH2 [NH2] SMILES CACTVS 3.341 50486 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50486 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50486 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50486 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 50486 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 50486 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50486 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50486 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 50486 NH2 2 . SING N HN2 no N 2 . 50486 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50486 _Sample.ID 1 _Sample.Name H20 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 hECP30 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50486 1 2 H2O 'natural abundance' . . . . . . 90 . . v/v . . . . 50486 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . v/v . . . . 50486 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 50486 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50486 _Sample.ID 2 _Sample.Name D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hECP30 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50486 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 50486 2 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 50486 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50486 _Sample_condition_list.ID 1 _Sample_condition_list.Name 25C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.4 . pH 50486 1 pressure 1 . atm 50486 1 temperature 298 . K 50486 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50486 _Sample_condition_list.ID 2 _Sample_condition_list.Name 5C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.4 . pH 50486 2 pressure 1 . atm 50486 2 temperature 278 . K 50486 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50486 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50486 1 processing . 50486 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50486 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50486 2 'peak picking' . 50486 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50486 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50486 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 7 '1D 1H' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 11 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 12 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 15 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 16 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 17 '1D 1H' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 18 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 19 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50486 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50486 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50486 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50486 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50486 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name hECP30_5HD _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H COSY' . . . 50486 1 3 '2D 1H-1H TOCSY' . . . 50486 1 4 '2D 1H-1H NOESY' . . . 50486 1 5 '2D 1H-13C HSQC aliphatic' . . . 50486 1 6 '2D 1H-13C HSQC aromatic' . . . 50486 1 8 '2D 1H-1H TOCSY' . . . 50486 1 10 '2D 1H-13C HSQC aliphatic' . . . 50486 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50486 1 2 $software_2 . . 50486 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ARG HA H 1 4.364 0.007 . 1 . . . . . 1 ARG HA . 50486 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.920 0.002 . 2 . . . . . 1 ARG HB2 . 50486 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.920 0.002 . 2 . . . . . 1 ARG HB3 . 50486 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.636 0.003 . 2 . . . . . 1 ARG HG2 . 50486 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.696 0.000 . 2 . . . . . 1 ARG HG3 . 50486 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.196 0.003 . 2 . . . . . 1 ARG HD2 . 50486 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.196 0.003 . 2 . . . . . 1 ARG HD3 . 50486 1 8 . 1 . 1 1 1 ARG HE H 1 7.208 0.002 . 1 . . . . . 1 ARG HE . 50486 1 9 . 1 . 1 1 1 ARG CA C 13 54.078 0.087 . 1 . . . . . 1 ARG CA . 50486 1 10 . 1 . 1 1 1 ARG CB C 13 29.622 0.021 . 1 . . . . . 1 ARG CB . 50486 1 11 . 1 . 1 1 1 ARG CG C 13 25.751 0.014 . 1 . . . . . 1 ARG CG . 50486 1 12 . 1 . 1 1 1 ARG CD C 13 43.243 0.029 . 1 . . . . . 1 ARG CD . 50486 1 13 . 1 . 1 2 2 PRO HA H 1 4.478 0.002 . 1 . . . . . 2 PRO HA . 50486 1 14 . 1 . 1 2 2 PRO HB2 H 1 1.831 0.004 . 2 . . . . . 2 PRO HB2 . 50486 1 15 . 1 . 1 2 2 PRO HB3 H 1 2.290 0.008 . 2 . . . . . 2 PRO HB3 . 50486 1 16 . 1 . 1 2 2 PRO HG2 H 1 1.984 0.002 . 2 . . . . . 2 PRO HG2 . 50486 1 17 . 1 . 1 2 2 PRO HG3 H 1 1.984 0.002 . 2 . . . . . 2 PRO HG3 . 50486 1 18 . 1 . 1 2 2 PRO HD2 H 1 3.571 0.003 . 2 . . . . . 2 PRO HD2 . 50486 1 19 . 1 . 1 2 2 PRO HD3 H 1 3.727 0.002 . 2 . . . . . 2 PRO HD3 . 50486 1 20 . 1 . 1 2 2 PRO CA C 13 62.965 0.036 . 1 . . . . . 2 PRO CA . 50486 1 21 . 1 . 1 2 2 PRO CB C 13 32.158 0.024 . 1 . . . . . 2 PRO CB . 50486 1 22 . 1 . 1 2 2 PRO CG C 13 27.384 0.015 . 1 . . . . . 2 PRO CG . 50486 1 23 . 1 . 1 2 2 PRO CD C 13 50.626 0.014 . 1 . . . . . 2 PRO CD . 50486 1 24 . 1 . 1 3 3 PHE H H 1 8.631 0.001 . 1 . . . . . 3 PHE H . 50486 1 25 . 1 . 1 3 3 PHE HA H 1 4.755 0.008 . 1 . . . . . 3 PHE HA . 50486 1 26 . 1 . 1 3 3 PHE HB2 H 1 2.981 0.003 . 2 . . . . . 3 PHE HB2 . 50486 1 27 . 1 . 1 3 3 PHE HB3 H 1 3.118 0.004 . 2 . . . . . 3 PHE HB3 . 50486 1 28 . 1 . 1 3 3 PHE HD1 H 1 7.181 0.004 . 1 . . . . . 3 PHE HD1 . 50486 1 29 . 1 . 1 3 3 PHE HD2 H 1 7.181 0.004 . 1 . . . . . 3 PHE HD2 . 50486 1 30 . 1 . 1 3 3 PHE HE1 H 1 7.317 0.003 . 1 . . . . . 3 PHE HE1 . 50486 1 31 . 1 . 1 3 3 PHE HE2 H 1 7.317 0.003 . 1 . . . . . 3 PHE HE2 . 50486 1 32 . 1 . 1 3 3 PHE HZ H 1 7.272 0.002 . 1 . . . . . 3 PHE HZ . 50486 1 33 . 1 . 1 3 3 PHE CA C 13 57.647 0.000 . 1 . . . . . 3 PHE CA . 50486 1 34 . 1 . 1 3 3 PHE CB C 13 39.797 0.041 . 1 . . . . . 3 PHE CB . 50486 1 35 . 1 . 1 3 3 PHE CD1 C 13 131.650 0.000 . 1 . . . . . 3 PHE CD1 . 50486 1 36 . 1 . 1 3 3 PHE CD2 C 13 131.650 0.000 . 1 . . . . . 3 PHE CD2 . 50486 1 37 . 1 . 1 3 3 PHE CE1 C 13 131.553 0.000 . 1 . . . . . 3 PHE CE1 . 50486 1 38 . 1 . 1 3 3 PHE CE2 C 13 131.553 0.000 . 1 . . . . . 3 PHE CE2 . 50486 1 39 . 1 . 1 3 3 PHE CZ C 13 129.861 0.000 . 1 . . . . . 3 PHE CZ . 50486 1 40 . 1 . 1 4 4 THR H H 1 8.379 0.002 . 1 . . . . . 4 THR H . 50486 1 41 . 1 . 1 4 4 THR HA H 1 4.368 0.004 . 1 . . . . . 4 THR HA . 50486 1 42 . 1 . 1 4 4 THR HB H 1 4.356 0.010 . 1 . . . . . 4 THR HB . 50486 1 43 . 1 . 1 4 4 THR HG21 H 1 1.227 0.003 . 1 . . . . . 4 THR QG2 . 50486 1 44 . 1 . 1 4 4 THR HG22 H 1 1.227 0.003 . 1 . . . . . 4 THR QG2 . 50486 1 45 . 1 . 1 4 4 THR HG23 H 1 1.227 0.003 . 1 . . . . . 4 THR QG2 . 50486 1 46 . 1 . 1 4 4 THR CA C 13 61.009 0.066 . 1 . . . . . 4 THR CA . 50486 1 47 . 1 . 1 4 4 THR CB C 13 70.588 0.084 . 1 . . . . . 4 THR CB . 50486 1 48 . 1 . 1 4 4 THR CG2 C 13 21.512 0.051 . 1 . . . . . 4 THR CG2 . 50486 1 49 . 1 . 1 5 5 ARG H H 1 8.691 0.001 . 1 . . . . . 5 ARG H . 50486 1 50 . 1 . 1 5 5 ARG HA H 1 4.155 0.009 . 1 . . . . . 5 ARG HA . 50486 1 51 . 1 . 1 5 5 ARG HB2 H 1 1.810 0.005 . 2 . . . . . 5 ARG HB2 . 50486 1 52 . 1 . 1 5 5 ARG HB3 H 1 1.848 0.002 . 2 . . . . . 5 ARG HB3 . 50486 1 53 . 1 . 1 5 5 ARG HG2 H 1 1.642 0.003 . 2 . . . . . 5 ARG HG2 . 50486 1 54 . 1 . 1 5 5 ARG HG3 H 1 1.686 0.004 . 2 . . . . . 5 ARG HG3 . 50486 1 55 . 1 . 1 5 5 ARG HD2 H 1 3.169 0.004 . 2 . . . . . 5 ARG HD2 . 50486 1 56 . 1 . 1 5 5 ARG HD3 H 1 3.169 0.004 . 2 . . . . . 5 ARG HD3 . 50486 1 57 . 1 . 1 5 5 ARG HE H 1 7.247 0.000 . 1 . . . . . 5 ARG HE . 50486 1 58 . 1 . 1 5 5 ARG CA C 13 57.611 0.097 . 1 . . . . . 5 ARG CA . 50486 1 59 . 1 . 1 5 5 ARG CB C 13 30.312 0.034 . 1 . . . . . 5 ARG CB . 50486 1 60 . 1 . 1 5 5 ARG CG C 13 27.155 0.022 . 1 . . . . . 5 ARG CG . 50486 1 61 . 1 . 1 5 5 ARG CD C 13 43.257 0.058 . 1 . . . . . 5 ARG CD . 50486 1 62 . 1 . 1 6 6 ALA H H 1 8.536 0.001 . 1 . . . . . 6 ALA H . 50486 1 63 . 1 . 1 6 6 ALA HA H 1 4.238 0.002 . 1 . . . . . 6 ALA HA . 50486 1 64 . 1 . 1 6 6 ALA HB1 H 1 1.376 0.005 . 1 . . . . . 6 ALA HB# . 50486 1 65 . 1 . 1 6 6 ALA HB2 H 1 1.376 0.005 . 1 . . . . . 6 ALA HB# . 50486 1 66 . 1 . 1 6 6 ALA HB3 H 1 1.376 0.005 . 1 . . . . . 6 ALA HB# . 50486 1 67 . 1 . 1 6 6 ALA CA C 13 53.715 0.089 . 1 . . . . . 6 ALA CA . 50486 1 68 . 1 . 1 6 6 ALA CB C 13 18.665 0.059 . 1 . . . . . 6 ALA CB . 50486 1 69 . 1 . 1 7 7 GLN H H 1 8.211 0.002 . 1 . . . . . 7 GLN H . 50486 1 70 . 1 . 1 7 7 GLN HA H 1 4.132 0.007 . 1 . . . . . 7 GLN HA . 50486 1 71 . 1 . 1 7 7 GLN HB2 H 1 1.855 0.004 . 2 . . . . . 7 GLN HB2 . 50486 1 72 . 1 . 1 7 7 GLN HB3 H 1 2.084 0.006 . 2 . . . . . 7 GLN HB3 . 50486 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.284 0.005 . 2 . . . . . 7 GLN HG2 . 50486 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.284 0.005 . 2 . . . . . 7 GLN HG3 . 50486 1 75 . 1 . 1 7 7 GLN HE21 H 1 6.946 0.000 . 2 . . . . . 7 GLN HE21 . 50486 1 76 . 1 . 1 7 7 GLN HE22 H 1 7.606 0.001 . 2 . . . . . 7 GLN HE22 . 50486 1 77 . 1 . 1 7 7 GLN CA C 13 57.055 0.072 . 1 . . . . . 7 GLN CA . 50486 1 78 . 1 . 1 7 7 GLN CB C 13 29.133 0.044 . 1 . . . . . 7 GLN CB . 50486 1 79 . 1 . 1 7 7 GLN CG C 13 34.079 0.052 . 1 . . . . . 7 GLN CG . 50486 1 80 . 1 . 1 8 8 TRP H H 1 8.369 0.003 . 1 . . . . . 8 TRP H . 50486 1 81 . 1 . 1 8 8 TRP HA H 1 4.438 0.004 . 1 . . . . . 8 TRP HA . 50486 1 82 . 1 . 1 8 8 TRP HB2 H 1 3.235 0.007 . 2 . . . . . 8 TRP HB2 . 50486 1 83 . 1 . 1 8 8 TRP HB3 H 1 3.235 0.007 . 2 . . . . . 8 TRP HB3 . 50486 1 84 . 1 . 1 8 8 TRP HD1 H 1 7.073 0.002 . 1 . . . . . 8 TRP HD1 . 50486 1 85 . 1 . 1 8 8 TRP HE1 H 1 10.157 0.000 . 1 . . . . . 8 TRP HE1 . 50486 1 86 . 1 . 1 8 8 TRP HE3 H 1 7.389 0.002 . 1 . . . . . 8 TRP HE3 . 50486 1 87 . 1 . 1 8 8 TRP HZ2 H 1 7.445 0.004 . 1 . . . . . 8 TRP HZ2 . 50486 1 88 . 1 . 1 8 8 TRP HZ3 H 1 7.078 0.002 . 1 . . . . . 8 TRP HZ3 . 50486 1 89 . 1 . 1 8 8 TRP HH2 H 1 7.207 0.003 . 1 . . . . . 8 TRP HH2 . 50486 1 90 . 1 . 1 8 8 TRP CA C 13 58.473 0.067 . 1 . . . . . 8 TRP CA . 50486 1 91 . 1 . 1 8 8 TRP CB C 13 29.625 0.031 . 1 . . . . . 8 TRP CB . 50486 1 92 . 1 . 1 8 8 TRP CD1 C 13 127.214 0.000 . 1 . . . . . 8 TRP CD1 . 50486 1 93 . 1 . 1 8 8 TRP CE3 C 13 120.723 0.000 . 1 . . . . . 8 TRP CE3 . 50486 1 94 . 1 . 1 8 8 TRP CZ2 C 13 114.701 0.000 . 1 . . . . . 8 TRP CZ2 . 50486 1 95 . 1 . 1 8 8 TRP CZ3 C 13 122.066 0.000 . 1 . . . . . 8 TRP CZ3 . 50486 1 96 . 1 . 1 8 8 TRP CH2 C 13 124.695 0.000 . 1 . . . . . 8 TRP CH2 . 50486 1 97 . 1 . 1 9 9 PHE H H 1 8.113 0.003 . 1 . . . . . 9 PHE H . 50486 1 98 . 1 . 1 9 9 PHE HA H 1 4.272 0.006 . 1 . . . . . 9 PHE HA . 50486 1 99 . 1 . 1 9 9 PHE HB2 H 1 2.964 0.004 . 2 . . . . . 9 PHE HB2 . 50486 1 100 . 1 . 1 9 9 PHE HB3 H 1 3.060 0.008 . 2 . . . . . 9 PHE HB3 . 50486 1 101 . 1 . 1 9 9 PHE HD1 H 1 7.208 0.004 . 1 . . . . . 9 PHE HD1 . 50486 1 102 . 1 . 1 9 9 PHE HD2 H 1 7.208 0.004 . 1 . . . . . 9 PHE HD2 . 50486 1 103 . 1 . 1 9 9 PHE HE1 H 1 7.300 0.004 . 1 . . . . . 9 PHE HE1 . 50486 1 104 . 1 . 1 9 9 PHE HE2 H 1 7.300 0.004 . 1 . . . . . 9 PHE HE2 . 50486 1 105 . 1 . 1 9 9 PHE HZ H 1 7.222 0.000 . 1 . . . . . 9 PHE HZ . 50486 1 106 . 1 . 1 9 9 PHE CA C 13 58.981 0.113 . 1 . . . . . 9 PHE CA . 50486 1 107 . 1 . 1 9 9 PHE CB C 13 39.582 0.025 . 1 . . . . . 9 PHE CB . 50486 1 108 . 1 . 1 9 9 PHE CD1 C 13 131.967 0.000 . 1 . . . . . 9 PHE CD1 . 50486 1 109 . 1 . 1 9 9 PHE CD2 C 13 131.967 0.000 . 1 . . . . . 9 PHE CD2 . 50486 1 110 . 1 . 1 9 9 PHE CE1 C 13 131.439 0.000 . 1 . . . . . 9 PHE CE1 . 50486 1 111 . 1 . 1 9 9 PHE CE2 C 13 131.439 0.000 . 1 . . . . . 9 PHE CE2 . 50486 1 112 . 1 . 1 9 9 PHE CZ C 13 129.856 0.000 . 1 . . . . . 9 PHE CZ . 50486 1 113 . 1 . 1 10 10 ALA H H 1 7.951 0.001 . 1 . . . . . 10 ALA H . 50486 1 114 . 1 . 1 10 10 ALA HA H 1 4.130 0.002 . 1 . . . . . 10 ALA HA . 50486 1 115 . 1 . 1 10 10 ALA HB1 H 1 1.408 0.004 . 1 . . . . . 10 ALA HB# . 50486 1 116 . 1 . 1 10 10 ALA HB2 H 1 1.408 0.004 . 1 . . . . . 10 ALA HB# . 50486 1 117 . 1 . 1 10 10 ALA HB3 H 1 1.408 0.004 . 1 . . . . . 10 ALA HB# . 50486 1 118 . 1 . 1 10 10 ALA CA C 13 53.296 0.103 . 1 . . . . . 10 ALA CA . 50486 1 119 . 1 . 1 10 10 ALA CB C 13 18.688 0.054 . 1 . . . . . 10 ALA CB . 50486 1 120 . 1 . 1 11 11 ILE H H 1 7.893 0.001 . 1 . . . . . 11 ILE H . 50486 1 121 . 1 . 1 11 11 ILE HA H 1 3.969 0.004 . 1 . . . . . 11 ILE HA . 50486 1 122 . 1 . 1 11 11 ILE HB H 1 1.784 0.003 . 1 . . . . . 11 ILE HB . 50486 1 123 . 1 . 1 11 11 ILE HG12 H 1 1.149 0.004 . 2 . . . . . 11 ILE HG12 . 50486 1 124 . 1 . 1 11 11 ILE HG13 H 1 1.442 0.006 . 2 . . . . . 11 ILE HG13 . 50486 1 125 . 1 . 1 11 11 ILE HG21 H 1 0.802 0.002 . 1 . . . . . 11 ILE QG2 . 50486 1 126 . 1 . 1 11 11 ILE HG22 H 1 0.802 0.002 . 1 . . . . . 11 ILE QG2 . 50486 1 127 . 1 . 1 11 11 ILE HG23 H 1 0.802 0.002 . 1 . . . . . 11 ILE QG2 . 50486 1 128 . 1 . 1 11 11 ILE HD11 H 1 0.737 0.004 . 1 . . . . . 11 ILE QD1 . 50486 1 129 . 1 . 1 11 11 ILE HD12 H 1 0.737 0.004 . 1 . . . . . 11 ILE QD1 . 50486 1 130 . 1 . 1 11 11 ILE HD13 H 1 0.737 0.004 . 1 . . . . . 11 ILE QD1 . 50486 1 131 . 1 . 1 11 11 ILE CA C 13 61.957 0.080 . 1 . . . . . 11 ILE CA . 50486 1 132 . 1 . 1 11 11 ILE CB C 13 38.620 0.033 . 1 . . . . . 11 ILE CB . 50486 1 133 . 1 . 1 11 11 ILE CG1 C 13 27.926 0.040 . 1 . . . . . 11 ILE CG1 . 50486 1 134 . 1 . 1 11 11 ILE CG2 C 13 17.316 0.022 . 1 . . . . . 11 ILE CG2 . 50486 1 135 . 1 . 1 11 11 ILE CD1 C 13 13.160 0.026 . 1 . . . . . 11 ILE CD1 . 50486 1 136 . 1 . 1 12 12 GLN H H 1 8.115 0.001 . 1 . . . . . 12 GLN H . 50486 1 137 . 1 . 1 12 12 GLN HA H 1 4.111 0.006 . 1 . . . . . 12 GLN HA . 50486 1 138 . 1 . 1 12 12 GLN HB2 H 1 1.785 0.005 . 2 . . . . . 12 GLN HB2 . 50486 1 139 . 1 . 1 12 12 GLN HB3 H 1 1.886 0.003 . 2 . . . . . 12 GLN HB3 . 50486 1 140 . 1 . 1 12 12 GLN HG2 H 1 2.093 0.002 . 2 . . . . . 12 GLN HG2 . 50486 1 141 . 1 . 1 12 12 GLN HG3 H 1 2.093 0.002 . 2 . . . . . 12 GLN HG3 . 50486 1 142 . 1 . 1 12 12 GLN HE21 H 1 6.786 0.000 . 2 . . . . . 12 GLN HE21 . 50486 1 143 . 1 . 1 12 12 GLN HE22 H 1 7.175 0.001 . 2 . . . . . 12 GLN HE22 . 50486 1 144 . 1 . 1 12 12 GLN CA C 13 55.839 0.076 . 1 . . . . . 12 GLN CA . 50486 1 145 . 1 . 1 12 12 GLN CB C 13 29.213 0.065 . 1 . . . . . 12 GLN CB . 50486 1 146 . 1 . 1 12 12 GLN CG C 13 33.509 0.075 . 1 . . . . . 12 GLN CG . 50486 1 147 . 1 . 1 13 13 HIS H H 1 8.366 0.004 . 1 . . . . . 13 HIS H . 50486 1 148 . 1 . 1 13 13 HIS HA H 1 4.601 0.008 . 1 . . . . . 13 HIS HA . 50486 1 149 . 1 . 1 13 13 HIS HB2 H 1 3.016 0.003 . 2 . . . . . 13 HIS HB2 . 50486 1 150 . 1 . 1 13 13 HIS HB3 H 1 3.208 0.004 . 2 . . . . . 13 HIS HB3 . 50486 1 151 . 1 . 1 13 13 HIS HD2 H 1 7.154 0.002 . 1 . . . . . 13 HIS HD2 . 50486 1 152 . 1 . 1 13 13 HIS HE1 H 1 8.431 0.002 . 1 . . . . . 13 HIS HE1 . 50486 1 153 . 1 . 1 13 13 HIS CA C 13 55.611 0.000 . 1 . . . . . 13 HIS CA . 50486 1 154 . 1 . 1 13 13 HIS CB C 13 28.666 0.013 . 1 . . . . . 13 HIS CB . 50486 1 155 . 1 . 1 13 13 HIS CD2 C 13 120.051 0.000 . 1 . . . . . 13 HIS CD2 . 50486 1 156 . 1 . 1 13 13 HIS CE1 C 13 136.198 0.000 . 1 . . . . . 13 HIS CE1 . 50486 1 157 . 1 . 1 14 14 ILE H H 1 8.213 0.003 . 1 . . . . . 14 ILE H . 50486 1 158 . 1 . 1 14 14 ILE HA H 1 4.178 0.004 . 1 . . . . . 14 ILE HA . 50486 1 159 . 1 . 1 14 14 ILE HB H 1 1.796 0.004 . 1 . . . . . 14 ILE HB . 50486 1 160 . 1 . 1 14 14 ILE HG12 H 1 1.141 0.007 . 2 . . . . . 14 ILE HG12 . 50486 1 161 . 1 . 1 14 14 ILE HG13 H 1 1.453 0.003 . 2 . . . . . 14 ILE HG13 . 50486 1 162 . 1 . 1 14 14 ILE HG21 H 1 0.876 0.004 . 1 . . . . . 14 ILE QG2 . 50486 1 163 . 1 . 1 14 14 ILE HG22 H 1 0.876 0.004 . 1 . . . . . 14 ILE QG2 . 50486 1 164 . 1 . 1 14 14 ILE HG23 H 1 0.876 0.004 . 1 . . . . . 14 ILE QG2 . 50486 1 165 . 1 . 1 14 14 ILE HD11 H 1 0.834 0.004 . 1 . . . . . 14 ILE QD1 . 50486 1 166 . 1 . 1 14 14 ILE HD12 H 1 0.834 0.004 . 1 . . . . . 14 ILE QD1 . 50486 1 167 . 1 . 1 14 14 ILE HD13 H 1 0.834 0.004 . 1 . . . . . 14 ILE QD1 . 50486 1 168 . 1 . 1 14 14 ILE CA C 13 60.861 0.060 . 1 . . . . . 14 ILE CA . 50486 1 169 . 1 . 1 14 14 ILE CB C 13 38.834 0.040 . 1 . . . . . 14 ILE CB . 50486 1 170 . 1 . 1 14 14 ILE CG1 C 13 27.316 0.032 . 1 . . . . . 14 ILE CG1 . 50486 1 171 . 1 . 1 14 14 ILE CG2 C 13 17.377 0.000 . 1 . . . . . 14 ILE CG2 . 50486 1 172 . 1 . 1 14 14 ILE CD1 C 13 12.779 0.001 . 1 . . . . . 14 ILE CD1 . 50486 1 173 . 1 . 1 15 15 SER H H 1 8.697 0.001 . 1 . . . . . 15 SER H . 50486 1 174 . 1 . 1 15 15 SER HA H 1 4.750 0.007 . 1 . . . . . 15 SER HA . 50486 1 175 . 1 . 1 15 15 SER HB2 H 1 3.890 0.003 . 2 . . . . . 15 SER HB2 . 50486 1 176 . 1 . 1 15 15 SER HB3 H 1 3.890 0.003 . 2 . . . . . 15 SER HB3 . 50486 1 177 . 1 . 1 15 15 SER CA C 13 56.370 0.000 . 1 . . . . . 15 SER CA . 50486 1 178 . 1 . 1 15 15 SER CB C 13 63.227 0.061 . 1 . . . . . 15 SER CB . 50486 1 179 . 1 . 1 16 16 PRO HA H 1 4.404 0.003 . 1 . . . . . 16 PRO HA . 50486 1 180 . 1 . 1 16 16 PRO HB2 H 1 1.927 0.004 . 2 . . . . . 16 PRO HB2 . 50486 1 181 . 1 . 1 16 16 PRO HB3 H 1 2.312 0.006 . 2 . . . . . 16 PRO HB3 . 50486 1 182 . 1 . 1 16 16 PRO HG2 H 1 2.039 0.006 . 2 . . . . . 16 PRO HG2 . 50486 1 183 . 1 . 1 16 16 PRO HG3 H 1 2.039 0.006 . 2 . . . . . 16 PRO HG3 . 50486 1 184 . 1 . 1 16 16 PRO HD2 H 1 3.772 0.003 . 2 . . . . . 16 PRO HD2 . 50486 1 185 . 1 . 1 16 16 PRO HD3 H 1 3.885 0.004 . 2 . . . . . 16 PRO HD3 . 50486 1 186 . 1 . 1 16 16 PRO CA C 13 63.564 0.026 . 1 . . . . . 16 PRO CA . 50486 1 187 . 1 . 1 16 16 PRO CB C 13 32.154 0.026 . 1 . . . . . 16 PRO CB . 50486 1 188 . 1 . 1 16 16 PRO CG C 13 27.466 0.016 . 1 . . . . . 16 PRO CG . 50486 1 189 . 1 . 1 16 16 PRO CD C 13 50.904 0.041 . 1 . . . . . 16 PRO CD . 50486 1 190 . 1 . 1 17 17 ARG H H 1 8.498 0.001 . 1 . . . . . 17 ARG H . 50486 1 191 . 1 . 1 17 17 ARG HA H 1 4.331 0.006 . 1 . . . . . 17 ARG HA . 50486 1 192 . 1 . 1 17 17 ARG HB2 H 1 1.783 0.002 . 2 . . . . . 17 ARG HB2 . 50486 1 193 . 1 . 1 17 17 ARG HB3 H 1 1.839 0.004 . 2 . . . . . 17 ARG HB3 . 50486 1 194 . 1 . 1 17 17 ARG HG2 H 1 1.638 0.001 . 2 . . . . . 17 ARG HG2 . 50486 1 195 . 1 . 1 17 17 ARG HG3 H 1 1.678 0.000 . 2 . . . . . 17 ARG HG3 . 50486 1 196 . 1 . 1 17 17 ARG HD2 H 1 3.200 0.005 . 2 . . . . . 17 ARG HD2 . 50486 1 197 . 1 . 1 17 17 ARG HD3 H 1 3.200 0.005 . 2 . . . . . 17 ARG HD3 . 50486 1 198 . 1 . 1 17 17 ARG HE H 1 7.239 0.000 . 1 . . . . . 17 ARG HE . 50486 1 199 . 1 . 1 17 17 ARG CA C 13 56.591 0.039 . 1 . . . . . 17 ARG CA . 50486 1 200 . 1 . 1 17 17 ARG CB C 13 30.625 0.034 . 1 . . . . . 17 ARG CB . 50486 1 201 . 1 . 1 17 17 ARG CG C 13 27.196 0.000 . 1 . . . . . 17 ARG CG . 50486 1 202 . 1 . 1 17 17 ARG CD C 13 43.214 0.133 . 1 . . . . . 17 ARG CD . 50486 1 203 . 1 . 1 18 18 THR H H 1 8.230 0.003 . 1 . . . . . 18 THR H . 50486 1 204 . 1 . 1 18 18 THR HA H 1 4.277 0.005 . 1 . . . . . 18 THR HA . 50486 1 205 . 1 . 1 18 18 THR HB H 1 4.199 0.004 . 1 . . . . . 18 THR HB . 50486 1 206 . 1 . 1 18 18 THR HG21 H 1 1.200 0.003 . 1 . . . . . 18 THR QG2 . 50486 1 207 . 1 . 1 18 18 THR HG22 H 1 1.200 0.003 . 1 . . . . . 18 THR QG2 . 50486 1 208 . 1 . 1 18 18 THR HG23 H 1 1.200 0.003 . 1 . . . . . 18 THR QG2 . 50486 1 209 . 1 . 1 18 18 THR CA C 13 62.522 0.027 . 1 . . . . . 18 THR CA . 50486 1 210 . 1 . 1 18 18 THR CB C 13 69.718 0.079 . 1 . . . . . 18 THR CB . 50486 1 211 . 1 . 1 18 18 THR CG2 C 13 21.731 0.038 . 1 . . . . . 18 THR CG2 . 50486 1 212 . 1 . 1 19 19 ILE H H 1 8.311 0.003 . 1 . . . . . 19 ILE H . 50486 1 213 . 1 . 1 19 19 ILE HA H 1 4.048 0.009 . 1 . . . . . 19 ILE HA . 50486 1 214 . 1 . 1 19 19 ILE HB H 1 1.851 0.004 . 1 . . . . . 19 ILE HB . 50486 1 215 . 1 . 1 19 19 ILE HG12 H 1 1.179 0.003 . 2 . . . . . 19 ILE HG12 . 50486 1 216 . 1 . 1 19 19 ILE HG13 H 1 1.491 0.006 . 2 . . . . . 19 ILE HG13 . 50486 1 217 . 1 . 1 19 19 ILE HG21 H 1 0.913 0.003 . 1 . . . . . 19 ILE QG2 . 50486 1 218 . 1 . 1 19 19 ILE HG22 H 1 0.913 0.003 . 1 . . . . . 19 ILE QG2 . 50486 1 219 . 1 . 1 19 19 ILE HG23 H 1 0.913 0.003 . 1 . . . . . 19 ILE QG2 . 50486 1 220 . 1 . 1 19 19 ILE HD11 H 1 0.854 0.008 . 1 . . . . . 19 ILE QD1 . 50486 1 221 . 1 . 1 19 19 ILE HD12 H 1 0.854 0.008 . 1 . . . . . 19 ILE QD1 . 50486 1 222 . 1 . 1 19 19 ILE HD13 H 1 0.854 0.008 . 1 . . . . . 19 ILE QD1 . 50486 1 223 . 1 . 1 19 19 ILE CA C 13 61.721 0.043 . 1 . . . . . 19 ILE CA . 50486 1 224 . 1 . 1 19 19 ILE CB C 13 38.716 0.041 . 1 . . . . . 19 ILE CB . 50486 1 225 . 1 . 1 19 19 ILE CG1 C 13 27.553 0.012 . 1 . . . . . 19 ILE CG1 . 50486 1 226 . 1 . 1 19 19 ILE CG2 C 13 17.316 0.048 . 1 . . . . . 19 ILE CG2 . 50486 1 227 . 1 . 1 19 19 ILE CD1 C 13 12.867 0.017 . 1 . . . . . 19 ILE CD1 . 50486 1 228 . 1 . 1 20 20 ALA H H 1 8.425 0.001 . 1 . . . . . 20 ALA H . 50486 1 229 . 1 . 1 20 20 ALA HA H 1 4.271 0.005 . 1 . . . . . 20 ALA HA . 50486 1 230 . 1 . 1 20 20 ALA HB1 H 1 1.384 0.005 . 1 . . . . . 20 ALA HB# . 50486 1 231 . 1 . 1 20 20 ALA HB2 H 1 1.384 0.005 . 1 . . . . . 20 ALA HB# . 50486 1 232 . 1 . 1 20 20 ALA HB3 H 1 1.384 0.005 . 1 . . . . . 20 ALA HB# . 50486 1 233 . 1 . 1 20 20 ALA CA C 13 52.849 0.005 . 1 . . . . . 20 ALA CA . 50486 1 234 . 1 . 1 20 20 ALA CB C 13 18.897 0.080 . 1 . . . . . 20 ALA CB . 50486 1 235 . 1 . 1 21 21 MET H H 1 8.373 0.001 . 1 . . . . . 21 MET H . 50486 1 236 . 1 . 1 21 21 MET HA H 1 4.396 0.004 . 1 . . . . . 21 MET HA . 50486 1 237 . 1 . 1 21 21 MET HB2 H 1 2.040 0.004 . 2 . . . . . 21 MET HB2 . 50486 1 238 . 1 . 1 21 21 MET HB3 H 1 2.063 0.009 . 2 . . . . . 21 MET HB3 . 50486 1 239 . 1 . 1 21 21 MET HG2 H 1 2.556 0.002 . 2 . . . . . 21 MET HG2 . 50486 1 240 . 1 . 1 21 21 MET HG3 H 1 2.630 0.005 . 2 . . . . . 21 MET HG3 . 50486 1 241 . 1 . 1 21 21 MET HE1 H 1 2.090 0.001 . 1 . . . . . 21 MET HE# . 50486 1 242 . 1 . 1 21 21 MET HE2 H 1 2.090 0.001 . 1 . . . . . 21 MET HE# . 50486 1 243 . 1 . 1 21 21 MET HE3 H 1 2.090 0.001 . 1 . . . . . 21 MET HE# . 50486 1 244 . 1 . 1 21 21 MET CA C 13 55.786 0.025 . 1 . . . . . 21 MET CA . 50486 1 245 . 1 . 1 21 21 MET CB C 13 32.862 0.050 . 1 . . . . . 21 MET CB . 50486 1 246 . 1 . 1 21 21 MET CG C 13 31.974 0.005 . 1 . . . . . 21 MET CG . 50486 1 247 . 1 . 1 21 21 MET CE C 13 16.909 0.032 . 1 . . . . . 21 MET CE . 50486 1 248 . 1 . 1 22 22 ARG H H 1 8.348 0.001 . 1 . . . . . 22 ARG H . 50486 1 249 . 1 . 1 22 22 ARG HA H 1 4.265 0.004 . 1 . . . . . 22 ARG HA . 50486 1 250 . 1 . 1 22 22 ARG HB2 H 1 1.771 0.004 . 2 . . . . . 22 ARG HB2 . 50486 1 251 . 1 . 1 22 22 ARG HB3 H 1 1.835 0.003 . 2 . . . . . 22 ARG HB3 . 50486 1 252 . 1 . 1 22 22 ARG HG2 H 1 1.625 0.000 . 2 . . . . . 22 ARG HG2 . 50486 1 253 . 1 . 1 22 22 ARG HG3 H 1 1.675 0.006 . 2 . . . . . 22 ARG HG3 . 50486 1 254 . 1 . 1 22 22 ARG HD2 H 1 3.157 0.003 . 2 . . . . . 22 ARG HD2 . 50486 1 255 . 1 . 1 22 22 ARG HD3 H 1 3.157 0.003 . 2 . . . . . 22 ARG HD3 . 50486 1 256 . 1 . 1 22 22 ARG HE H 1 7.218 0.000 . 1 . . . . . 22 ARG HE . 50486 1 257 . 1 . 1 22 22 ARG CA C 13 56.379 0.004 . 1 . . . . . 22 ARG CA . 50486 1 258 . 1 . 1 22 22 ARG CB C 13 30.765 0.035 . 1 . . . . . 22 ARG CB . 50486 1 259 . 1 . 1 22 22 ARG CG C 13 27.183 0.000 . 1 . . . . . 22 ARG CG . 50486 1 260 . 1 . 1 22 22 ARG CD C 13 43.398 0.060 . 1 . . . . . 22 ARG CD . 50486 1 261 . 1 . 1 23 23 ALA H H 1 8.363 0.002 . 1 . . . . . 23 ALA H . 50486 1 262 . 1 . 1 23 23 ALA HA H 1 4.300 0.001 . 1 . . . . . 23 ALA HA . 50486 1 263 . 1 . 1 23 23 ALA HB1 H 1 1.386 0.003 . 1 . . . . . 23 ALA HB# . 50486 1 264 . 1 . 1 23 23 ALA HB2 H 1 1.386 0.003 . 1 . . . . . 23 ALA HB# . 50486 1 265 . 1 . 1 23 23 ALA HB3 H 1 1.386 0.003 . 1 . . . . . 23 ALA HB# . 50486 1 266 . 1 . 1 23 23 ALA CA C 13 52.595 0.044 . 1 . . . . . 23 ALA CA . 50486 1 267 . 1 . 1 23 23 ALA CB C 13 19.084 0.078 . 1 . . . . . 23 ALA CB . 50486 1 268 . 1 . 1 24 24 ILE H H 1 8.208 0.002 . 1 . . . . . 24 ILE H . 50486 1 269 . 1 . 1 24 24 ILE HA H 1 4.092 0.003 . 1 . . . . . 24 ILE HA . 50486 1 270 . 1 . 1 24 24 ILE HB H 1 1.852 0.003 . 1 . . . . . 24 ILE HB . 50486 1 271 . 1 . 1 24 24 ILE HG12 H 1 1.179 0.002 . 2 . . . . . 24 ILE HG12 . 50486 1 272 . 1 . 1 24 24 ILE HG13 H 1 1.478 0.009 . 2 . . . . . 24 ILE HG13 . 50486 1 273 . 1 . 1 24 24 ILE HG21 H 1 0.893 0.003 . 1 . . . . . 24 ILE QG2 . 50486 1 274 . 1 . 1 24 24 ILE HG22 H 1 0.893 0.003 . 1 . . . . . 24 ILE QG2 . 50486 1 275 . 1 . 1 24 24 ILE HG23 H 1 0.893 0.003 . 1 . . . . . 24 ILE QG2 . 50486 1 276 . 1 . 1 24 24 ILE HD11 H 1 0.862 0.004 . 1 . . . . . 24 ILE QD1 . 50486 1 277 . 1 . 1 24 24 ILE HD12 H 1 0.862 0.004 . 1 . . . . . 24 ILE QD1 . 50486 1 278 . 1 . 1 24 24 ILE HD13 H 1 0.862 0.004 . 1 . . . . . 24 ILE QD1 . 50486 1 279 . 1 . 1 24 24 ILE CA C 13 61.375 0.020 . 1 . . . . . 24 ILE CA . 50486 1 280 . 1 . 1 24 24 ILE CB C 13 38.716 0.041 . 1 . . . . . 24 ILE CB . 50486 1 281 . 1 . 1 24 24 ILE CG1 C 13 27.425 0.016 . 1 . . . . . 24 ILE CG1 . 50486 1 282 . 1 . 1 24 24 ILE CG2 C 13 17.466 0.015 . 1 . . . . . 24 ILE CG2 . 50486 1 283 . 1 . 1 24 24 ILE CD1 C 13 13.001 0.031 . 1 . . . . . 24 ILE CD1 . 50486 1 284 . 1 . 1 25 25 ASN H H 1 8.538 0.001 . 1 . . . . . 25 ASN H . 50486 1 285 . 1 . 1 25 25 ASN HA H 1 4.660 0.004 . 1 . . . . . 25 ASN HA . 50486 1 286 . 1 . 1 25 25 ASN HB2 H 1 2.703 0.002 . 2 . . . . . 25 ASN HB2 . 50486 1 287 . 1 . 1 25 25 ASN HB3 H 1 2.749 0.002 . 2 . . . . . 25 ASN HB3 . 50486 1 288 . 1 . 1 25 25 ASN HD21 H 1 6.991 0.001 . 2 . . . . . 25 ASN HD21 . 50486 1 289 . 1 . 1 25 25 ASN HD22 H 1 7.674 0.002 . 2 . . . . . 25 ASN HD22 . 50486 1 290 . 1 . 1 25 25 ASN CA C 13 53.150 0.000 . 1 . . . . . 25 ASN CA . 50486 1 291 . 1 . 1 25 25 ASN CB C 13 38.809 0.047 . 1 . . . . . 25 ASN CB . 50486 1 292 . 1 . 1 26 26 ASN H H 1 8.448 0.001 . 1 . . . . . 26 ASN H . 50486 1 293 . 1 . 1 26 26 ASN HA H 1 4.662 0.006 . 1 . . . . . 26 ASN HA . 50486 1 294 . 1 . 1 26 26 ASN HB2 H 1 2.692 0.005 . 2 . . . . . 26 ASN HB2 . 50486 1 295 . 1 . 1 26 26 ASN HB3 H 1 2.756 0.005 . 2 . . . . . 26 ASN HB3 . 50486 1 296 . 1 . 1 26 26 ASN HD21 H 1 6.936 0.002 . 2 . . . . . 26 ASN HD21 . 50486 1 297 . 1 . 1 26 26 ASN HD22 H 1 7.639 0.002 . 2 . . . . . 26 ASN HD22 . 50486 1 298 . 1 . 1 26 26 ASN CA C 13 53.150 0.000 . 1 . . . . . 26 ASN CA . 50486 1 299 . 1 . 1 26 26 ASN CB C 13 38.666 0.073 . 1 . . . . . 26 ASN CB . 50486 1 300 . 1 . 1 27 27 TYR H H 1 8.220 0.003 . 1 . . . . . 27 TYR H . 50486 1 301 . 1 . 1 27 27 TYR HA H 1 4.431 0.004 . 1 . . . . . 27 TYR HA . 50486 1 302 . 1 . 1 27 27 TYR HB2 H 1 2.942 0.002 . 2 . . . . . 27 TYR HB2 . 50486 1 303 . 1 . 1 27 27 TYR HB3 H 1 2.942 0.002 . 2 . . . . . 27 TYR HB3 . 50486 1 304 . 1 . 1 27 27 TYR HD1 H 1 7.056 0.004 . 1 . . . . . 27 TYR HD1 . 50486 1 305 . 1 . 1 27 27 TYR HD2 H 1 7.056 0.004 . 1 . . . . . 27 TYR HD2 . 50486 1 306 . 1 . 1 27 27 TYR HE1 H 1 6.809 0.003 . 1 . . . . . 27 TYR HE1 . 50486 1 307 . 1 . 1 27 27 TYR HE2 H 1 6.809 0.003 . 1 . . . . . 27 TYR HE2 . 50486 1 308 . 1 . 1 27 27 TYR CA C 13 58.656 0.083 . 1 . . . . . 27 TYR CA . 50486 1 309 . 1 . 1 27 27 TYR CB C 13 38.292 0.030 . 1 . . . . . 27 TYR CB . 50486 1 310 . 1 . 1 27 27 TYR CD1 C 13 133.222 0.000 . 1 . . . . . 27 TYR CD1 . 50486 1 311 . 1 . 1 27 27 TYR CD2 C 13 133.222 0.000 . 1 . . . . . 27 TYR CD2 . 50486 1 312 . 1 . 1 27 27 TYR CE1 C 13 118.273 0.035 . 1 . . . . . 27 TYR CE1 . 50486 1 313 . 1 . 1 27 27 TYR CE2 C 13 118.273 0.035 . 1 . . . . . 27 TYR CE2 . 50486 1 314 . 1 . 1 28 28 ARG H H 1 8.102 0.003 . 1 . . . . . 28 ARG H . 50486 1 315 . 1 . 1 28 28 ARG HA H 1 4.159 0.004 . 1 . . . . . 28 ARG HA . 50486 1 316 . 1 . 1 28 28 ARG HB2 H 1 1.594 0.001 . 2 . . . . . 28 ARG HB2 . 50486 1 317 . 1 . 1 28 28 ARG HB3 H 1 1.633 0.004 . 2 . . . . . 28 ARG HB3 . 50486 1 318 . 1 . 1 28 28 ARG HG2 H 1 1.373 0.004 . 2 . . . . . 28 ARG HG2 . 50486 1 319 . 1 . 1 28 28 ARG HG3 H 1 1.373 0.004 . 2 . . . . . 28 ARG HG3 . 50486 1 320 . 1 . 1 28 28 ARG HD2 H 1 3.077 0.004 . 2 . . . . . 28 ARG HD2 . 50486 1 321 . 1 . 1 28 28 ARG HD3 H 1 3.077 0.004 . 2 . . . . . 28 ARG HD3 . 50486 1 322 . 1 . 1 28 28 ARG HE H 1 7.148 0.000 . 1 . . . . . 28 ARG HE . 50486 1 323 . 1 . 1 28 28 ARG CA C 13 56.200 0.051 . 1 . . . . . 28 ARG CA . 50486 1 324 . 1 . 1 28 28 ARG CB C 13 30.535 0.061 . 1 . . . . . 28 ARG CB . 50486 1 325 . 1 . 1 28 28 ARG CG C 13 26.878 0.024 . 1 . . . . . 28 ARG CG . 50486 1 326 . 1 . 1 28 28 ARG CD C 13 43.226 0.094 . 1 . . . . . 28 ARG CD . 50486 1 327 . 1 . 1 29 29 TRP H H 1 8.113 0.003 . 1 . . . . . 29 TRP H . 50486 1 328 . 1 . 1 29 29 TRP HA H 1 4.572 0.006 . 1 . . . . . 29 TRP HA . 50486 1 329 . 1 . 1 29 29 TRP HB2 H 1 3.279 0.002 . 2 . . . . . 29 TRP HB2 . 50486 1 330 . 1 . 1 29 29 TRP HB3 H 1 3.279 0.002 . 2 . . . . . 29 TRP HB3 . 50486 1 331 . 1 . 1 29 29 TRP HD1 H 1 7.276 0.002 . 1 . . . . . 29 TRP HD1 . 50486 1 332 . 1 . 1 29 29 TRP HE1 H 1 10.226 0.001 . 1 . . . . . 29 TRP HE1 . 50486 1 333 . 1 . 1 29 29 TRP HE3 H 1 7.626 0.003 . 1 . . . . . 29 TRP HE3 . 50486 1 334 . 1 . 1 29 29 TRP HZ2 H 1 7.461 0.003 . 1 . . . . . 29 TRP HZ2 . 50486 1 335 . 1 . 1 29 29 TRP HZ3 H 1 7.157 0.001 . 1 . . . . . 29 TRP HZ3 . 50486 1 336 . 1 . 1 29 29 TRP HH2 H 1 7.225 0.001 . 1 . . . . . 29 TRP HH2 . 50486 1 337 . 1 . 1 29 29 TRP CA C 13 57.516 0.063 . 1 . . . . . 29 TRP CA . 50486 1 338 . 1 . 1 29 29 TRP CB C 13 29.257 0.043 . 1 . . . . . 29 TRP CB . 50486 1 339 . 1 . 1 29 29 TRP CD1 C 13 127.392 0.000 . 1 . . . . . 29 TRP CD1 . 50486 1 340 . 1 . 1 29 29 TRP CE3 C 13 121.067 0.000 . 1 . . . . . 29 TRP CE3 . 50486 1 341 . 1 . 1 29 29 TRP CZ2 C 13 114.701 0.000 . 1 . . . . . 29 TRP CZ2 . 50486 1 342 . 1 . 1 29 29 TRP CZ3 C 13 122.248 0.000 . 1 . . . . . 29 TRP CZ3 . 50486 1 343 . 1 . 1 29 29 TRP CH2 C 13 124.914 0.000 . 1 . . . . . 29 TRP CH2 . 50486 1 344 . 1 . 1 30 30 ARG H H 1 7.992 0.002 . 1 . . . . . 30 ARG H . 50486 1 345 . 1 . 1 30 30 ARG HA H 1 4.104 0.002 . 1 . . . . . 30 ARG HA . 50486 1 346 . 1 . 1 30 30 ARG HB2 H 1 1.530 0.003 . 2 . . . . . 30 ARG HB2 . 50486 1 347 . 1 . 1 30 30 ARG HB3 H 1 1.714 0.006 . 2 . . . . . 30 ARG HB3 . 50486 1 348 . 1 . 1 30 30 ARG HG2 H 1 1.375 0.006 . 2 . . . . . 30 ARG HG2 . 50486 1 349 . 1 . 1 30 30 ARG HG3 H 1 1.375 0.006 . 2 . . . . . 30 ARG HG3 . 50486 1 350 . 1 . 1 30 30 ARG HD2 H 1 3.054 0.005 . 2 . . . . . 30 ARG HD2 . 50486 1 351 . 1 . 1 30 30 ARG HD3 H 1 3.054 0.005 . 2 . . . . . 30 ARG HD3 . 50486 1 352 . 1 . 1 30 30 ARG HE H 1 7.122 0.002 . 1 . . . . . 30 ARG HE . 50486 1 353 . 1 . 1 30 30 ARG CA C 13 55.712 0.076 . 1 . . . . . 30 ARG CA . 50486 1 354 . 1 . 1 30 30 ARG CB C 13 30.740 0.026 . 1 . . . . . 30 ARG CB . 50486 1 355 . 1 . 1 30 30 ARG CG C 13 26.878 0.024 . 1 . . . . . 30 ARG CG . 50486 1 356 . 1 . 1 30 30 ARG CD C 13 43.217 0.084 . 1 . . . . . 30 ARG CD . 50486 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50486 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name hECP30_25H _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 12 '2D 1H-1H COSY' . . . 50486 2 13 '2D 1H-1H TOCSY' . . . 50486 2 14 '2D 1H-1H NOESY' . . . 50486 2 15 '2D 1H-13C HSQC aliphatic' . . . 50486 2 16 '2D 1H-13C HSQC aromatic' . . . 50486 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50486 2 2 $software_2 . . 50486 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ARG HA H 1 4.361 0.004 . 1 . . . . . 1 ARG HA . 50486 2 2 . 1 . 1 1 1 ARG HB2 H 1 1.921 0.002 . 2 . . . . . 1 ARG HB2 . 50486 2 3 . 1 . 1 1 1 ARG HB3 H 1 1.921 0.002 . 2 . . . . . 1 ARG HB3 . 50486 2 4 . 1 . 1 1 1 ARG HG2 H 1 1.647 0.005 . 2 . . . . . 1 ARG HG2 . 50486 2 5 . 1 . 1 1 1 ARG HG3 H 1 1.696 0.006 . 2 . . . . . 1 ARG HG3 . 50486 2 6 . 1 . 1 1 1 ARG HD2 H 1 3.204 0.001 . 2 . . . . . 1 ARG HD2 . 50486 2 7 . 1 . 1 1 1 ARG HD3 H 1 3.204 0.001 . 2 . . . . . 1 ARG HD3 . 50486 2 8 . 1 . 1 1 1 ARG HE H 1 7.183 0.000 . 1 . . . . . 1 ARG HE . 50486 2 9 . 1 . 1 1 1 ARG CA C 13 54.229 0.000 . 1 . . . . . 1 ARG CA . 50486 2 10 . 1 . 1 1 1 ARG CB C 13 29.739 0.000 . 1 . . . . . 1 ARG CB . 50486 2 11 . 1 . 1 1 1 ARG CG C 13 25.839 0.003 . 1 . . . . . 1 ARG CG . 50486 2 12 . 1 . 1 1 1 ARG CD C 13 43.338 0.000 . 1 . . . . . 1 ARG CD . 50486 2 13 . 1 . 1 2 2 PRO HA H 1 4.484 0.003 . 1 . . . . . 2 PRO HA . 50486 2 14 . 1 . 1 2 2 PRO HB2 H 1 1.838 0.004 . 2 . . . . . 2 PRO HB2 . 50486 2 15 . 1 . 1 2 2 PRO HB3 H 1 2.282 0.002 . 2 . . . . . 2 PRO HB3 . 50486 2 16 . 1 . 1 2 2 PRO HG2 H 1 1.985 0.003 . 2 . . . . . 2 PRO HG2 . 50486 2 17 . 1 . 1 2 2 PRO HG3 H 1 1.985 0.003 . 2 . . . . . 2 PRO HG3 . 50486 2 18 . 1 . 1 2 2 PRO HD2 H 1 3.566 0.004 . 2 . . . . . 2 PRO HD2 . 50486 2 19 . 1 . 1 2 2 PRO HD3 H 1 3.720 0.004 . 2 . . . . . 2 PRO HD3 . 50486 2 20 . 1 . 1 2 2 PRO CA C 13 63.119 0.000 . 1 . . . . . 2 PRO CA . 50486 2 21 . 1 . 1 2 2 PRO CB C 13 32.172 0.022 . 1 . . . . . 2 PRO CB . 50486 2 22 . 1 . 1 2 2 PRO CG C 13 27.401 0.000 . 1 . . . . . 2 PRO CG . 50486 2 23 . 1 . 1 2 2 PRO CD C 13 50.677 0.010 . 1 . . . . . 2 PRO CD . 50486 2 24 . 1 . 1 3 3 PHE H H 1 8.478 0.001 . 1 . . . . . 3 PHE H . 50486 2 25 . 1 . 1 3 3 PHE HA H 1 4.716 0.000 . 1 . . . . . 3 PHE HA . 50486 2 26 . 1 . 1 3 3 PHE HB2 H 1 3.030 0.005 . 2 . . . . . 3 PHE HB2 . 50486 2 27 . 1 . 1 3 3 PHE HB3 H 1 3.116 0.005 . 2 . . . . . 3 PHE HB3 . 50486 2 28 . 1 . 1 3 3 PHE HD1 H 1 7.217 0.004 . 1 . . . . . 3 PHE HD1 . 50486 2 29 . 1 . 1 3 3 PHE HD2 H 1 7.217 0.004 . 1 . . . . . 3 PHE HD2 . 50486 2 30 . 1 . 1 3 3 PHE HE1 H 1 7.325 0.002 . 1 . . . . . 3 PHE HE1 . 50486 2 31 . 1 . 1 3 3 PHE HE2 H 1 7.325 0.002 . 1 . . . . . 3 PHE HE2 . 50486 2 32 . 1 . 1 3 3 PHE HZ H 1 7.271 0.000 . 1 . . . . . 3 PHE HZ . 50486 2 33 . 1 . 1 3 3 PHE CA C 13 57.689 0.000 . 1 . . . . . 3 PHE CA . 50486 2 34 . 1 . 1 3 3 PHE CB C 13 39.859 0.009 . 1 . . . . . 3 PHE CB . 50486 2 35 . 1 . 1 3 3 PHE CD1 C 13 131.797 0.000 . 1 . . . . . 3 PHE CD1 . 50486 2 36 . 1 . 1 3 3 PHE CD2 C 13 131.797 0.000 . 1 . . . . . 3 PHE CD2 . 50486 2 37 . 1 . 1 3 3 PHE CE1 C 13 131.570 0.000 . 1 . . . . . 3 PHE CE1 . 50486 2 38 . 1 . 1 3 3 PHE CE2 C 13 131.570 0.000 . 1 . . . . . 3 PHE CE2 . 50486 2 39 . 1 . 1 3 3 PHE CZ C 13 129.867 0.000 . 1 . . . . . 3 PHE CZ . 50486 2 40 . 1 . 1 4 4 THR H H 1 8.166 0.001 . 1 . . . . . 4 THR H . 50486 2 41 . 1 . 1 4 4 THR HA H 1 4.352 0.003 . 1 . . . . . 4 THR HA . 50486 2 42 . 1 . 1 4 4 THR HB H 1 4.275 0.003 . 1 . . . . . 4 THR HB . 50486 2 43 . 1 . 1 4 4 THR HG21 H 1 1.196 0.002 . 1 . . . . . 4 THR QG2 . 50486 2 44 . 1 . 1 4 4 THR HG22 H 1 1.196 0.002 . 1 . . . . . 4 THR QG2 . 50486 2 45 . 1 . 1 4 4 THR HG23 H 1 1.196 0.002 . 1 . . . . . 4 THR QG2 . 50486 2 46 . 1 . 1 4 4 THR CA C 13 61.218 0.000 . 1 . . . . . 4 THR CA . 50486 2 47 . 1 . 1 4 4 THR CB C 13 70.548 0.000 . 1 . . . . . 4 THR CB . 50486 2 48 . 1 . 1 4 4 THR CG2 C 13 21.673 0.000 . 1 . . . . . 4 THR CG2 . 50486 2 49 . 1 . 1 5 5 ARG H H 1 8.458 0.002 . 1 . . . . . 5 ARG H . 50486 2 50 . 1 . 1 5 5 ARG HA H 1 4.169 0.003 . 1 . . . . . 5 ARG HA . 50486 2 51 . 1 . 1 5 5 ARG HB2 H 1 1.761 0.001 . 2 . . . . . 5 ARG HB2 . 50486 2 52 . 1 . 1 5 5 ARG HB3 H 1 1.831 0.005 . 2 . . . . . 5 ARG HB3 . 50486 2 53 . 1 . 1 5 5 ARG HG2 H 1 1.615 0.002 . 2 . . . . . 5 ARG HG2 . 50486 2 54 . 1 . 1 5 5 ARG HG3 H 1 1.642 0.004 . 2 . . . . . 5 ARG HG3 . 50486 2 55 . 1 . 1 5 5 ARG HD2 H 1 3.152 0.006 . 2 . . . . . 5 ARG HD2 . 50486 2 56 . 1 . 1 5 5 ARG HD3 H 1 3.152 0.006 . 2 . . . . . 5 ARG HD3 . 50486 2 57 . 1 . 1 5 5 ARG HE H 1 7.171 0.000 . 1 . . . . . 5 ARG HE . 50486 2 58 . 1 . 1 5 5 ARG CA C 13 57.252 0.000 . 1 . . . . . 5 ARG CA . 50486 2 59 . 1 . 1 5 5 ARG CB C 13 30.607 0.011 . 1 . . . . . 5 ARG CB . 50486 2 60 . 1 . 1 5 5 ARG CG C 13 27.203 0.002 . 1 . . . . . 5 ARG CG . 50486 2 61 . 1 . 1 5 5 ARG CD C 13 43.388 0.000 . 1 . . . . . 5 ARG CD . 50486 2 62 . 1 . 1 6 6 ALA H H 1 8.353 0.002 . 1 . . . . . 6 ALA H . 50486 2 63 . 1 . 1 6 6 ALA HA H 1 4.221 0.000 . 1 . . . . . 6 ALA HA . 50486 2 64 . 1 . 1 6 6 ALA HB1 H 1 1.347 0.003 . 1 . . . . . 6 ALA HB# . 50486 2 65 . 1 . 1 6 6 ALA HB2 H 1 1.347 0.003 . 1 . . . . . 6 ALA HB# . 50486 2 66 . 1 . 1 6 6 ALA HB3 H 1 1.347 0.003 . 1 . . . . . 6 ALA HB# . 50486 2 67 . 1 . 1 6 6 ALA CA C 13 53.503 0.000 . 1 . . . . . 6 ALA CA . 50486 2 68 . 1 . 1 6 6 ALA CB C 13 18.890 0.000 . 1 . . . . . 6 ALA CB . 50486 2 69 . 1 . 1 7 7 GLN H H 1 8.140 0.002 . 1 . . . . . 7 GLN H . 50486 2 70 . 1 . 1 7 7 GLN HA H 1 4.156 0.001 . 1 . . . . . 7 GLN HA . 50486 2 71 . 1 . 1 7 7 GLN HB2 H 1 1.883 0.004 . 2 . . . . . 7 GLN HB2 . 50486 2 72 . 1 . 1 7 7 GLN HB3 H 1 1.984 0.002 . 2 . . . . . 7 GLN HB3 . 50486 2 73 . 1 . 1 7 7 GLN HG2 H 1 2.259 0.005 . 2 . . . . . 7 GLN HG2 . 50486 2 74 . 1 . 1 7 7 GLN HG3 H 1 2.259 0.005 . 2 . . . . . 7 GLN HG3 . 50486 2 75 . 1 . 1 7 7 GLN HE21 H 1 6.850 0.001 . 2 . . . . . 7 GLN HE21 . 50486 2 76 . 1 . 1 7 7 GLN HE22 H 1 7.467 0.001 . 2 . . . . . 7 GLN HE22 . 50486 2 77 . 1 . 1 7 7 GLN CA C 13 56.901 0.000 . 1 . . . . . 7 GLN CA . 50486 2 78 . 1 . 1 7 7 GLN CB C 13 29.330 0.029 . 1 . . . . . 7 GLN CB . 50486 2 79 . 1 . 1 7 7 GLN CG C 13 34.044 0.000 . 1 . . . . . 7 GLN CG . 50486 2 80 . 1 . 1 8 8 TRP H H 1 8.145 0.001 . 1 . . . . . 8 TRP H . 50486 2 81 . 1 . 1 8 8 TRP HA H 1 4.469 0.005 . 1 . . . . . 8 TRP HA . 50486 2 82 . 1 . 1 8 8 TRP HB2 H 1 3.214 0.003 . 2 . . . . . 8 TRP HB2 . 50486 2 83 . 1 . 1 8 8 TRP HB3 H 1 3.214 0.003 . 2 . . . . . 8 TRP HB3 . 50486 2 84 . 1 . 1 8 8 TRP HD1 H 1 7.082 0.001 . 1 . . . . . 8 TRP HD1 . 50486 2 85 . 1 . 1 8 8 TRP HE1 H 1 10.088 0.002 . 1 . . . . . 8 TRP HE1 . 50486 2 86 . 1 . 1 8 8 TRP HE3 H 1 7.426 0.001 . 1 . . . . . 8 TRP HE3 . 50486 2 87 . 1 . 1 8 8 TRP HZ2 H 1 7.455 0.002 . 1 . . . . . 8 TRP HZ2 . 50486 2 88 . 1 . 1 8 8 TRP HZ3 H 1 7.089 0.002 . 1 . . . . . 8 TRP HZ3 . 50486 2 89 . 1 . 1 8 8 TRP HH2 H 1 7.214 0.003 . 1 . . . . . 8 TRP HH2 . 50486 2 90 . 1 . 1 8 8 TRP CA C 13 58.255 0.000 . 1 . . . . . 8 TRP CA . 50486 2 91 . 1 . 1 8 8 TRP CB C 13 29.646 0.000 . 1 . . . . . 8 TRP CB . 50486 2 92 . 1 . 1 8 8 TRP CD1 C 13 127.187 0.000 . 1 . . . . . 8 TRP CD1 . 50486 2 93 . 1 . 1 8 8 TRP CE3 C 13 120.801 0.000 . 1 . . . . . 8 TRP CE3 . 50486 2 94 . 1 . 1 8 8 TRP CZ2 C 13 114.733 0.000 . 1 . . . . . 8 TRP CZ2 . 50486 2 95 . 1 . 1 8 8 TRP CZ3 C 13 122.099 0.000 . 1 . . . . . 8 TRP CZ3 . 50486 2 96 . 1 . 1 8 8 TRP CH2 C 13 124.695 0.000 . 1 . . . . . 8 TRP CH2 . 50486 2 97 . 1 . 1 9 9 PHE H H 1 7.913 0.001 . 1 . . . . . 9 PHE H . 50486 2 98 . 1 . 1 9 9 PHE HA H 1 4.326 0.003 . 1 . . . . . 9 PHE HA . 50486 2 99 . 1 . 1 9 9 PHE HB2 H 1 2.927 0.002 . 2 . . . . . 9 PHE HB2 . 50486 2 100 . 1 . 1 9 9 PHE HB3 H 1 3.030 0.007 . 2 . . . . . 9 PHE HB3 . 50486 2 101 . 1 . 1 9 9 PHE HD1 H 1 7.184 0.002 . 1 . . . . . 9 PHE HD1 . 50486 2 102 . 1 . 1 9 9 PHE HD2 H 1 7.184 0.002 . 1 . . . . . 9 PHE HD2 . 50486 2 103 . 1 . 1 9 9 PHE HE1 H 1 7.311 0.004 . 1 . . . . . 9 PHE HE1 . 50486 2 104 . 1 . 1 9 9 PHE HE2 H 1 7.311 0.004 . 1 . . . . . 9 PHE HE2 . 50486 2 105 . 1 . 1 9 9 PHE HZ H 1 7.261 0.005 . 1 . . . . . 9 PHE HZ . 50486 2 106 . 1 . 1 9 9 PHE CA C 13 58.563 0.000 . 1 . . . . . 9 PHE CA . 50486 2 107 . 1 . 1 9 9 PHE CB C 13 39.597 0.012 . 1 . . . . . 9 PHE CB . 50486 2 108 . 1 . 1 9 9 PHE CD1 C 13 131.964 0.000 . 1 . . . . . 9 PHE CD1 . 50486 2 109 . 1 . 1 9 9 PHE CD2 C 13 131.964 0.000 . 1 . . . . . 9 PHE CD2 . 50486 2 110 . 1 . 1 9 9 PHE CE1 C 13 131.475 0.000 . 1 . . . . . 9 PHE CE1 . 50486 2 111 . 1 . 1 9 9 PHE CE2 C 13 131.475 0.000 . 1 . . . . . 9 PHE CE2 . 50486 2 112 . 1 . 1 9 9 PHE CZ C 13 129.951 0.000 . 1 . . . . . 9 PHE CZ . 50486 2 113 . 1 . 1 10 10 ALA H H 1 7.887 0.001 . 1 . . . . . 10 ALA H . 50486 2 114 . 1 . 1 10 10 ALA HA H 1 4.156 0.003 . 1 . . . . . 10 ALA HA . 50486 2 115 . 1 . 1 10 10 ALA HB1 H 1 1.378 0.001 . 1 . . . . . 10 ALA HB# . 50486 2 116 . 1 . 1 10 10 ALA HB2 H 1 1.378 0.001 . 1 . . . . . 10 ALA HB# . 50486 2 117 . 1 . 1 10 10 ALA HB3 H 1 1.378 0.001 . 1 . . . . . 10 ALA HB# . 50486 2 118 . 1 . 1 10 10 ALA CA C 13 53.158 0.000 . 1 . . . . . 10 ALA CA . 50486 2 119 . 1 . 1 10 10 ALA CB C 13 18.983 0.000 . 1 . . . . . 10 ALA CB . 50486 2 120 . 1 . 1 11 11 ILE H H 1 7.838 0.001 . 1 . . . . . 11 ILE H . 50486 2 121 . 1 . 1 11 11 ILE HA H 1 4.008 0.002 . 1 . . . . . 11 ILE HA . 50486 2 122 . 1 . 1 11 11 ILE HB H 1 1.794 0.001 . 1 . . . . . 11 ILE HB . 50486 2 123 . 1 . 1 11 11 ILE HG12 H 1 1.159 0.004 . 2 . . . . . 11 ILE HG12 . 50486 2 124 . 1 . 1 11 11 ILE HG13 H 1 1.421 0.011 . 2 . . . . . 11 ILE HG13 . 50486 2 125 . 1 . 1 11 11 ILE HG21 H 1 0.810 0.002 . 1 . . . . . 11 ILE QG2 . 50486 2 126 . 1 . 1 11 11 ILE HG22 H 1 0.810 0.002 . 1 . . . . . 11 ILE QG2 . 50486 2 127 . 1 . 1 11 11 ILE HG23 H 1 0.810 0.002 . 1 . . . . . 11 ILE QG2 . 50486 2 128 . 1 . 1 11 11 ILE HD11 H 1 0.782 0.002 . 1 . . . . . 11 ILE QD1 . 50486 2 129 . 1 . 1 11 11 ILE HD12 H 1 0.782 0.002 . 1 . . . . . 11 ILE QD1 . 50486 2 130 . 1 . 1 11 11 ILE HD13 H 1 0.782 0.002 . 1 . . . . . 11 ILE QD1 . 50486 2 131 . 1 . 1 11 11 ILE CA C 13 61.774 0.000 . 1 . . . . . 11 ILE CA . 50486 2 132 . 1 . 1 11 11 ILE CB C 13 38.699 0.000 . 1 . . . . . 11 ILE CB . 50486 2 133 . 1 . 1 11 11 ILE CG1 C 13 27.700 0.005 . 1 . . . . . 11 ILE CG1 . 50486 2 134 . 1 . 1 11 11 ILE CG2 C 13 17.426 0.000 . 1 . . . . . 11 ILE CG2 . 50486 2 135 . 1 . 1 11 11 ILE CD1 C 13 13.118 0.000 . 1 . . . . . 11 ILE CD1 . 50486 2 136 . 1 . 1 12 12 GLN H H 1 8.087 0.002 . 1 . . . . . 12 GLN H . 50486 2 137 . 1 . 1 12 12 GLN HA H 1 4.166 0.003 . 1 . . . . . 12 GLN HA . 50486 2 138 . 1 . 1 12 12 GLN HB2 H 1 1.805 0.002 . 2 . . . . . 12 GLN HB2 . 50486 2 139 . 1 . 1 12 12 GLN HB3 H 1 1.922 0.003 . 2 . . . . . 12 GLN HB3 . 50486 2 140 . 1 . 1 12 12 GLN HG2 H 1 2.146 0.002 . 2 . . . . . 12 GLN HG2 . 50486 2 141 . 1 . 1 12 12 GLN HG3 H 1 2.146 0.002 . 2 . . . . . 12 GLN HG3 . 50486 2 142 . 1 . 1 12 12 GLN HE21 H 1 6.716 0.001 . 2 . . . . . 12 GLN HE21 . 50486 2 143 . 1 . 1 12 12 GLN HE22 H 1 7.174 0.001 . 2 . . . . . 12 GLN HE22 . 50486 2 144 . 1 . 1 12 12 GLN CA C 13 55.830 0.000 . 1 . . . . . 12 GLN CA . 50486 2 145 . 1 . 1 12 12 GLN CB C 13 29.406 0.000 . 1 . . . . . 12 GLN CB . 50486 2 146 . 1 . 1 12 12 GLN CG C 13 33.673 0.000 . 1 . . . . . 12 GLN CG . 50486 2 147 . 1 . 1 13 13 HIS H H 1 8.348 0.003 . 1 . . . . . 13 HIS H . 50486 2 148 . 1 . 1 13 13 HIS HA H 1 4.637 0.001 . 1 . . . . . 13 HIS HA . 50486 2 149 . 1 . 1 13 13 HIS HB2 H 1 3.061 0.001 . 2 . . . . . 13 HIS HB2 . 50486 2 150 . 1 . 1 13 13 HIS HB3 H 1 3.212 0.002 . 2 . . . . . 13 HIS HB3 . 50486 2 151 . 1 . 1 13 13 HIS HD2 H 1 7.186 0.001 . 1 . . . . . 13 HIS HD2 . 50486 2 152 . 1 . 1 13 13 HIS HE1 H 1 8.457 0.002 . 1 . . . . . 13 HIS HE1 . 50486 2 153 . 1 . 1 13 13 HIS CA C 13 55.755 0.000 . 1 . . . . . 13 HIS CA . 50486 2 154 . 1 . 1 13 13 HIS CB C 13 28.777 0.006 . 1 . . . . . 13 HIS CB . 50486 2 155 . 1 . 1 13 13 HIS CD2 C 13 120.102 0.000 . 1 . . . . . 13 HIS CD2 . 50486 2 156 . 1 . 1 13 13 HIS CE1 C 13 136.357 0.000 . 1 . . . . . 13 HIS CE1 . 50486 2 157 . 1 . 1 14 14 ILE H H 1 8.128 0.002 . 1 . . . . . 14 ILE H . 50486 2 158 . 1 . 1 14 14 ILE HA H 1 4.197 0.005 . 1 . . . . . 14 ILE HA . 50486 2 159 . 1 . 1 14 14 ILE HB H 1 1.799 0.002 . 1 . . . . . 14 ILE HB . 50486 2 160 . 1 . 1 14 14 ILE HG12 H 1 1.145 0.006 . 2 . . . . . 14 ILE HG12 . 50486 2 161 . 1 . 1 14 14 ILE HG13 H 1 1.441 0.005 . 2 . . . . . 14 ILE HG13 . 50486 2 162 . 1 . 1 14 14 ILE HG21 H 1 0.872 0.002 . 1 . . . . . 14 ILE QG2 . 50486 2 163 . 1 . 1 14 14 ILE HG22 H 1 0.872 0.002 . 1 . . . . . 14 ILE QG2 . 50486 2 164 . 1 . 1 14 14 ILE HG23 H 1 0.872 0.002 . 1 . . . . . 14 ILE QG2 . 50486 2 165 . 1 . 1 14 14 ILE HD11 H 1 0.829 0.002 . 1 . . . . . 14 ILE QD1 . 50486 2 166 . 1 . 1 14 14 ILE HD12 H 1 0.829 0.002 . 1 . . . . . 14 ILE QD1 . 50486 2 167 . 1 . 1 14 14 ILE HD13 H 1 0.829 0.002 . 1 . . . . . 14 ILE QD1 . 50486 2 168 . 1 . 1 14 14 ILE CA C 13 60.919 0.000 . 1 . . . . . 14 ILE CA . 50486 2 169 . 1 . 1 14 14 ILE CB C 13 38.985 0.000 . 1 . . . . . 14 ILE CB . 50486 2 170 . 1 . 1 14 14 ILE CG1 C 13 27.326 0.004 . 1 . . . . . 14 ILE CG1 . 50486 2 171 . 1 . 1 14 14 ILE CG2 C 13 17.461 0.000 . 1 . . . . . 14 ILE CG2 . 50486 2 172 . 1 . 1 14 14 ILE CD1 C 13 12.779 0.000 . 1 . . . . . 14 ILE CD1 . 50486 2 173 . 1 . 1 15 15 SER H H 1 8.522 0.000 . 1 . . . . . 15 SER H . 50486 2 174 . 1 . 1 15 15 SER HA H 1 4.753 0.000 . 1 . . . . . 15 SER HA . 50486 2 175 . 1 . 1 15 15 SER HB2 H 1 3.879 0.002 . 2 . . . . . 15 SER HB2 . 50486 2 176 . 1 . 1 15 15 SER HB3 H 1 3.879 0.002 . 2 . . . . . 15 SER HB3 . 50486 2 177 . 1 . 1 15 15 SER CB C 13 63.437 0.000 . 1 . . . . . 15 SER CB . 50486 2 178 . 1 . 1 16 16 PRO HA H 1 4.412 0.003 . 1 . . . . . 16 PRO HA . 50486 2 179 . 1 . 1 16 16 PRO HB2 H 1 1.927 0.004 . 2 . . . . . 16 PRO HB2 . 50486 2 180 . 1 . 1 16 16 PRO HB3 H 1 2.312 0.005 . 2 . . . . . 16 PRO HB3 . 50486 2 181 . 1 . 1 16 16 PRO HG2 H 1 2.029 0.008 . 2 . . . . . 16 PRO HG2 . 50486 2 182 . 1 . 1 16 16 PRO HG3 H 1 2.029 0.008 . 2 . . . . . 16 PRO HG3 . 50486 2 183 . 1 . 1 16 16 PRO HD2 H 1 3.762 0.004 . 2 . . . . . 16 PRO HD2 . 50486 2 184 . 1 . 1 16 16 PRO HD3 H 1 3.865 0.002 . 2 . . . . . 16 PRO HD3 . 50486 2 185 . 1 . 1 16 16 PRO CA C 13 63.566 0.000 . 1 . . . . . 16 PRO CA . 50486 2 186 . 1 . 1 16 16 PRO CB C 13 32.197 0.011 . 1 . . . . . 16 PRO CB . 50486 2 187 . 1 . 1 16 16 PRO CG C 13 27.460 0.000 . 1 . . . . . 16 PRO CG . 50486 2 188 . 1 . 1 16 16 PRO CD C 13 50.952 0.001 . 1 . . . . . 16 PRO CD . 50486 2 189 . 1 . 1 17 17 ARG H H 1 8.363 0.001 . 1 . . . . . 17 ARG H . 50486 2 190 . 1 . 1 17 17 ARG HA H 1 4.332 0.001 . 1 . . . . . 17 ARG HA . 50486 2 191 . 1 . 1 17 17 ARG HB2 H 1 1.777 0.006 . 2 . . . . . 17 ARG HB2 . 50486 2 192 . 1 . 1 17 17 ARG HB3 H 1 1.847 0.008 . 2 . . . . . 17 ARG HB3 . 50486 2 193 . 1 . 1 17 17 ARG HG2 H 1 1.635 0.000 . 2 . . . . . 17 ARG HG2 . 50486 2 194 . 1 . 1 17 17 ARG HG3 H 1 1.666 0.001 . 2 . . . . . 17 ARG HG3 . 50486 2 195 . 1 . 1 17 17 ARG HD2 H 1 3.202 0.002 . 2 . . . . . 17 ARG HD2 . 50486 2 196 . 1 . 1 17 17 ARG HD3 H 1 3.202 0.002 . 2 . . . . . 17 ARG HD3 . 50486 2 197 . 1 . 1 17 17 ARG HE H 1 7.183 0.000 . 1 . . . . . 17 ARG HE . 50486 2 198 . 1 . 1 17 17 ARG CA C 13 56.607 0.000 . 1 . . . . . 17 ARG CA . 50486 2 199 . 1 . 1 17 17 ARG CB C 13 30.773 0.000 . 1 . . . . . 17 ARG CB . 50486 2 200 . 1 . 1 17 17 ARG CG C 13 27.227 0.000 . 1 . . . . . 17 ARG CG . 50486 2 201 . 1 . 1 17 17 ARG CD C 13 43.338 0.000 . 1 . . . . . 17 ARG CD . 50486 2 202 . 1 . 1 18 18 THR H H 1 8.096 0.001 . 1 . . . . . 18 THR H . 50486 2 203 . 1 . 1 18 18 THR HA H 1 4.293 0.001 . 1 . . . . . 18 THR HA . 50486 2 204 . 1 . 1 18 18 THR HB H 1 4.194 0.000 . 1 . . . . . 18 THR HB . 50486 2 205 . 1 . 1 18 18 THR HG21 H 1 1.196 0.003 . 1 . . . . . 18 THR QG2 . 50486 2 206 . 1 . 1 18 18 THR HG22 H 1 1.196 0.003 . 1 . . . . . 18 THR QG2 . 50486 2 207 . 1 . 1 18 18 THR HG23 H 1 1.196 0.003 . 1 . . . . . 18 THR QG2 . 50486 2 208 . 1 . 1 18 18 THR CA C 13 62.426 0.000 . 1 . . . . . 18 THR CA . 50486 2 209 . 1 . 1 18 18 THR CB C 13 69.864 0.000 . 1 . . . . . 18 THR CB . 50486 2 210 . 1 . 1 18 18 THR CG2 C 13 21.673 0.000 . 1 . . . . . 18 THR CG2 . 50486 2 211 . 1 . 1 19 19 ILE H H 1 8.143 0.004 . 1 . . . . . 19 ILE H . 50486 2 212 . 1 . 1 19 19 ILE HA H 1 4.087 0.003 . 1 . . . . . 19 ILE HA . 50486 2 213 . 1 . 1 19 19 ILE HB H 1 1.857 0.011 . 1 . . . . . 19 ILE HB . 50486 2 214 . 1 . 1 19 19 ILE HG12 H 1 1.165 0.005 . 2 . . . . . 19 ILE HG12 . 50486 2 215 . 1 . 1 19 19 ILE HG13 H 1 1.465 0.000 . 2 . . . . . 19 ILE HG13 . 50486 2 216 . 1 . 1 19 19 ILE HG21 H 1 0.906 0.001 . 1 . . . . . 19 ILE QG2 . 50486 2 217 . 1 . 1 19 19 ILE HG22 H 1 0.906 0.001 . 1 . . . . . 19 ILE QG2 . 50486 2 218 . 1 . 1 19 19 ILE HG23 H 1 0.906 0.001 . 1 . . . . . 19 ILE QG2 . 50486 2 219 . 1 . 1 19 19 ILE HD11 H 1 0.845 0.004 . 1 . . . . . 19 ILE QD1 . 50486 2 220 . 1 . 1 19 19 ILE HD12 H 1 0.845 0.004 . 1 . . . . . 19 ILE QD1 . 50486 2 221 . 1 . 1 19 19 ILE HD13 H 1 0.845 0.004 . 1 . . . . . 19 ILE QD1 . 50486 2 222 . 1 . 1 19 19 ILE CA C 13 61.561 0.000 . 1 . . . . . 19 ILE CA . 50486 2 223 . 1 . 1 19 19 ILE CB C 13 38.839 0.000 . 1 . . . . . 19 ILE CB . 50486 2 224 . 1 . 1 19 19 ILE CG1 C 13 27.522 0.015 . 1 . . . . . 19 ILE CG1 . 50486 2 225 . 1 . 1 19 19 ILE CG2 C 13 17.452 0.000 . 1 . . . . . 19 ILE CG2 . 50486 2 226 . 1 . 1 19 19 ILE CD1 C 13 12.884 0.000 . 1 . . . . . 19 ILE CD1 . 50486 2 227 . 1 . 1 20 20 ALA H H 1 8.283 0.002 . 1 . . . . . 20 ALA H . 50486 2 228 . 1 . 1 20 20 ALA HA H 1 4.294 0.003 . 1 . . . . . 20 ALA HA . 50486 2 229 . 1 . 1 20 20 ALA HB1 H 1 1.378 0.004 . 1 . . . . . 20 ALA HB# . 50486 2 230 . 1 . 1 20 20 ALA HB2 H 1 1.378 0.004 . 1 . . . . . 20 ALA HB# . 50486 2 231 . 1 . 1 20 20 ALA HB3 H 1 1.378 0.004 . 1 . . . . . 20 ALA HB# . 50486 2 232 . 1 . 1 20 20 ALA CA C 13 52.815 0.000 . 1 . . . . . 20 ALA CA . 50486 2 233 . 1 . 1 20 20 ALA CB C 13 19.162 0.000 . 1 . . . . . 20 ALA CB . 50486 2 234 . 1 . 1 21 21 MET H H 1 8.235 0.001 . 1 . . . . . 21 MET H . 50486 2 235 . 1 . 1 21 21 MET HA H 1 4.407 0.003 . 1 . . . . . 21 MET HA . 50486 2 236 . 1 . 1 21 21 MET HB2 H 1 2.027 0.002 . 2 . . . . . 21 MET HB2 . 50486 2 237 . 1 . 1 21 21 MET HB3 H 1 2.065 0.000 . 2 . . . . . 21 MET HB3 . 50486 2 238 . 1 . 1 21 21 MET HG2 H 1 2.550 0.003 . 2 . . . . . 21 MET HG2 . 50486 2 239 . 1 . 1 21 21 MET HG3 H 1 2.619 0.004 . 2 . . . . . 21 MET HG3 . 50486 2 240 . 1 . 1 21 21 MET HE1 H 1 2.090 0.000 . 1 . . . . . 21 MET HE# . 50486 2 241 . 1 . 1 21 21 MET HE2 H 1 2.090 0.000 . 1 . . . . . 21 MET HE# . 50486 2 242 . 1 . 1 21 21 MET HE3 H 1 2.090 0.000 . 1 . . . . . 21 MET HE# . 50486 2 243 . 1 . 1 21 21 MET CA C 13 55.831 0.000 . 1 . . . . . 21 MET CA . 50486 2 244 . 1 . 1 21 21 MET CB C 13 33.015 0.013 . 1 . . . . . 21 MET CB . 50486 2 245 . 1 . 1 21 21 MET CG C 13 32.063 0.002 . 1 . . . . . 21 MET CG . 50486 2 246 . 1 . 1 21 21 MET CE C 13 17.011 0.000 . 1 . . . . . 21 MET CE . 50486 2 247 . 1 . 1 22 22 ARG H H 1 8.223 0.001 . 1 . . . . . 22 ARG H . 50486 2 248 . 1 . 1 22 22 ARG HA H 1 4.281 0.002 . 1 . . . . . 22 ARG HA . 50486 2 249 . 1 . 1 22 22 ARG HB2 H 1 1.763 0.003 . 2 . . . . . 22 ARG HB2 . 50486 2 250 . 1 . 1 22 22 ARG HB3 H 1 1.838 0.001 . 2 . . . . . 22 ARG HB3 . 50486 2 251 . 1 . 1 22 22 ARG HG2 H 1 1.611 0.004 . 2 . . . . . 22 ARG HG2 . 50486 2 252 . 1 . 1 22 22 ARG HG3 H 1 1.649 0.008 . 2 . . . . . 22 ARG HG3 . 50486 2 253 . 1 . 1 22 22 ARG HD2 H 1 3.165 0.003 . 2 . . . . . 22 ARG HD2 . 50486 2 254 . 1 . 1 22 22 ARG HD3 H 1 3.165 0.003 . 2 . . . . . 22 ARG HD3 . 50486 2 255 . 1 . 1 22 22 ARG HE H 1 7.167 0.000 . 1 . . . . . 22 ARG HE . 50486 2 256 . 1 . 1 22 22 ARG CA C 13 56.327 0.000 . 1 . . . . . 22 ARG CA . 50486 2 257 . 1 . 1 22 22 ARG CB C 13 30.887 0.007 . 1 . . . . . 22 ARG CB . 50486 2 258 . 1 . 1 22 22 ARG CG C 13 27.205 0.000 . 1 . . . . . 22 ARG CG . 50486 2 259 . 1 . 1 22 22 ARG CD C 13 43.505 0.000 . 1 . . . . . 22 ARG CD . 50486 2 260 . 1 . 1 23 23 ALA H H 1 8.237 0.003 . 1 . . . . . 23 ALA H . 50486 2 261 . 1 . 1 23 23 ALA HA H 1 4.318 0.000 . 1 . . . . . 23 ALA HA . 50486 2 262 . 1 . 1 23 23 ALA HB1 H 1 1.378 0.004 . 1 . . . . . 23 ALA HB# . 50486 2 263 . 1 . 1 23 23 ALA HB2 H 1 1.378 0.004 . 1 . . . . . 23 ALA HB# . 50486 2 264 . 1 . 1 23 23 ALA HB3 H 1 1.378 0.004 . 1 . . . . . 23 ALA HB# . 50486 2 265 . 1 . 1 23 23 ALA CA C 13 52.598 0.000 . 1 . . . . . 23 ALA CA . 50486 2 266 . 1 . 1 23 23 ALA CB C 13 19.303 0.000 . 1 . . . . . 23 ALA CB . 50486 2 267 . 1 . 1 24 24 ILE H H 1 8.062 0.001 . 1 . . . . . 24 ILE H . 50486 2 268 . 1 . 1 24 24 ILE HA H 1 4.112 0.003 . 1 . . . . . 24 ILE HA . 50486 2 269 . 1 . 1 24 24 ILE HB H 1 1.851 0.002 . 1 . . . . . 24 ILE HB . 50486 2 270 . 1 . 1 24 24 ILE HG12 H 1 1.177 0.002 . 2 . . . . . 24 ILE HG12 . 50486 2 271 . 1 . 1 24 24 ILE HG13 H 1 1.470 0.000 . 2 . . . . . 24 ILE HG13 . 50486 2 272 . 1 . 1 24 24 ILE HG21 H 1 0.885 0.003 . 1 . . . . . 24 ILE QG2 . 50486 2 273 . 1 . 1 24 24 ILE HG22 H 1 0.885 0.003 . 1 . . . . . 24 ILE QG2 . 50486 2 274 . 1 . 1 24 24 ILE HG23 H 1 0.885 0.003 . 1 . . . . . 24 ILE QG2 . 50486 2 275 . 1 . 1 24 24 ILE HD11 H 1 0.851 0.004 . 1 . . . . . 24 ILE QD1 . 50486 2 276 . 1 . 1 24 24 ILE HD12 H 1 0.851 0.004 . 1 . . . . . 24 ILE QD1 . 50486 2 277 . 1 . 1 24 24 ILE HD13 H 1 0.851 0.004 . 1 . . . . . 24 ILE QD1 . 50486 2 278 . 1 . 1 24 24 ILE CA C 13 61.361 0.000 . 1 . . . . . 24 ILE CA . 50486 2 279 . 1 . 1 24 24 ILE CB C 13 38.839 0.000 . 1 . . . . . 24 ILE CB . 50486 2 280 . 1 . 1 24 24 ILE CG1 C 13 27.413 0.015 . 1 . . . . . 24 ILE CG1 . 50486 2 281 . 1 . 1 24 24 ILE CG2 C 13 17.611 0.000 . 1 . . . . . 24 ILE CG2 . 50486 2 282 . 1 . 1 24 24 ILE CD1 C 13 13.063 0.000 . 1 . . . . . 24 ILE CD1 . 50486 2 283 . 1 . 1 25 25 ASN H H 1 8.408 0.001 . 1 . . . . . 25 ASN H . 50486 2 284 . 1 . 1 25 25 ASN HA H 1 4.666 0.003 . 1 . . . . . 25 ASN HA . 50486 2 285 . 1 . 1 25 25 ASN HB2 H 1 2.700 0.001 . 2 . . . . . 25 ASN HB2 . 50486 2 286 . 1 . 1 25 25 ASN HB3 H 1 2.740 0.004 . 2 . . . . . 25 ASN HB3 . 50486 2 287 . 1 . 1 25 25 ASN HD21 H 1 6.896 0.000 . 2 . . . . . 25 ASN HD21 . 50486 2 288 . 1 . 1 25 25 ASN HD22 H 1 7.560 0.000 . 2 . . . . . 25 ASN HD22 . 50486 2 289 . 1 . 1 25 25 ASN CA C 13 53.195 0.000 . 1 . . . . . 25 ASN CA . 50486 2 290 . 1 . 1 25 25 ASN CB C 13 38.932 0.002 . 1 . . . . . 25 ASN CB . 50486 2 291 . 1 . 1 26 26 ASN H H 1 8.310 0.001 . 1 . . . . . 26 ASN H . 50486 2 292 . 1 . 1 26 26 ASN HA H 1 4.658 0.001 . 1 . . . . . 26 ASN HA . 50486 2 293 . 1 . 1 26 26 ASN HB2 H 1 2.685 0.000 . 2 . . . . . 26 ASN HB2 . 50486 2 294 . 1 . 1 26 26 ASN HB3 H 1 2.738 0.002 . 2 . . . . . 26 ASN HB3 . 50486 2 295 . 1 . 1 26 26 ASN HD21 H 1 6.835 0.001 . 2 . . . . . 26 ASN HD21 . 50486 2 296 . 1 . 1 26 26 ASN HD22 H 1 7.513 0.000 . 2 . . . . . 26 ASN HD22 . 50486 2 297 . 1 . 1 26 26 ASN CA C 13 53.195 0.000 . 1 . . . . . 26 ASN CA . 50486 2 298 . 1 . 1 26 26 ASN CB C 13 38.803 0.006 . 1 . . . . . 26 ASN CB . 50486 2 299 . 1 . 1 27 27 TYR H H 1 8.098 0.003 . 1 . . . . . 27 TYR H . 50486 2 300 . 1 . 1 27 27 TYR HA H 1 4.439 0.004 . 1 . . . . . 27 TYR HA . 50486 2 301 . 1 . 1 27 27 TYR HB2 H 1 2.925 0.002 . 2 . . . . . 27 TYR HB2 . 50486 2 302 . 1 . 1 27 27 TYR HB3 H 1 2.925 0.002 . 2 . . . . . 27 TYR HB3 . 50486 2 303 . 1 . 1 27 27 TYR HD1 H 1 7.051 0.001 . 1 . . . . . 27 TYR HD1 . 50486 2 304 . 1 . 1 27 27 TYR HD2 H 1 7.051 0.001 . 1 . . . . . 27 TYR HD2 . 50486 2 305 . 1 . 1 27 27 TYR HE1 H 1 6.811 0.001 . 1 . . . . . 27 TYR HE1 . 50486 2 306 . 1 . 1 27 27 TYR HE2 H 1 6.811 0.001 . 1 . . . . . 27 TYR HE2 . 50486 2 307 . 1 . 1 27 27 TYR CA C 13 58.478 0.000 . 1 . . . . . 27 TYR CA . 50486 2 308 . 1 . 1 27 27 TYR CB C 13 38.407 0.000 . 1 . . . . . 27 TYR CB . 50486 2 309 . 1 . 1 27 27 TYR CD1 C 13 133.219 0.000 . 1 . . . . . 27 TYR CD1 . 50486 2 310 . 1 . 1 27 27 TYR CD2 C 13 133.219 0.000 . 1 . . . . . 27 TYR CD2 . 50486 2 311 . 1 . 1 27 27 TYR CE1 C 13 118.308 0.000 . 1 . . . . . 27 TYR CE1 . 50486 2 312 . 1 . 1 27 27 TYR CE2 C 13 118.308 0.000 . 1 . . . . . 27 TYR CE2 . 50486 2 313 . 1 . 1 28 28 ARG H H 1 8.004 0.002 . 1 . . . . . 28 ARG H . 50486 2 314 . 1 . 1 28 28 ARG HA H 1 4.169 0.002 . 1 . . . . . 28 ARG HA . 50486 2 315 . 1 . 1 28 28 ARG HB2 H 1 1.589 0.002 . 2 . . . . . 28 ARG HB2 . 50486 2 316 . 1 . 1 28 28 ARG HB3 H 1 1.638 0.004 . 2 . . . . . 28 ARG HB3 . 50486 2 317 . 1 . 1 28 28 ARG HG2 H 1 1.385 0.003 . 2 . . . . . 28 ARG HG2 . 50486 2 318 . 1 . 1 28 28 ARG HG3 H 1 1.385 0.003 . 2 . . . . . 28 ARG HG3 . 50486 2 319 . 1 . 1 28 28 ARG HD2 H 1 3.077 0.002 . 2 . . . . . 28 ARG HD2 . 50486 2 320 . 1 . 1 28 28 ARG HD3 H 1 3.077 0.002 . 2 . . . . . 28 ARG HD3 . 50486 2 321 . 1 . 1 28 28 ARG HE H 1 7.086 0.001 . 1 . . . . . 28 ARG HE . 50486 2 322 . 1 . 1 28 28 ARG CA C 13 56.310 0.000 . 1 . . . . . 28 ARG CA . 50486 2 323 . 1 . 1 28 28 ARG CB C 13 30.581 0.005 . 1 . . . . . 28 ARG CB . 50486 2 324 . 1 . 1 28 28 ARG CG C 13 26.927 0.000 . 1 . . . . . 28 ARG CG . 50486 2 325 . 1 . 1 28 28 ARG CD C 13 43.360 0.000 . 1 . . . . . 28 ARG CD . 50486 2 326 . 1 . 1 29 29 TRP H H 1 7.964 0.001 . 1 . . . . . 29 TRP H . 50486 2 327 . 1 . 1 29 29 TRP HA H 1 4.605 0.006 . 1 . . . . . 29 TRP HA . 50486 2 328 . 1 . 1 29 29 TRP HB2 H 1 3.275 0.001 . 2 . . . . . 29 TRP HB2 . 50486 2 329 . 1 . 1 29 29 TRP HB3 H 1 3.275 0.001 . 2 . . . . . 29 TRP HB3 . 50486 2 330 . 1 . 1 29 29 TRP HD1 H 1 7.266 0.003 . 1 . . . . . 29 TRP HD1 . 50486 2 331 . 1 . 1 29 29 TRP HE1 H 1 10.145 0.001 . 1 . . . . . 29 TRP HE1 . 50486 2 332 . 1 . 1 29 29 TRP HE3 H 1 7.629 0.001 . 1 . . . . . 29 TRP HE3 . 50486 2 333 . 1 . 1 29 29 TRP HZ2 H 1 7.462 0.002 . 1 . . . . . 29 TRP HZ2 . 50486 2 334 . 1 . 1 29 29 TRP HZ3 H 1 7.160 0.003 . 1 . . . . . 29 TRP HZ3 . 50486 2 335 . 1 . 1 29 29 TRP HH2 H 1 7.225 0.001 . 1 . . . . . 29 TRP HH2 . 50486 2 336 . 1 . 1 29 29 TRP CA C 13 57.344 0.000 . 1 . . . . . 29 TRP CA . 50486 2 337 . 1 . 1 29 29 TRP CB C 13 29.416 0.000 . 1 . . . . . 29 TRP CB . 50486 2 338 . 1 . 1 29 29 TRP CD1 C 13 127.407 0.000 . 1 . . . . . 29 TRP CD1 . 50486 2 339 . 1 . 1 29 29 TRP CE3 C 13 121.105 0.000 . 1 . . . . . 29 TRP CE3 . 50486 2 340 . 1 . 1 29 29 TRP CZ2 C 13 114.733 0.000 . 1 . . . . . 29 TRP CZ2 . 50486 2 341 . 1 . 1 29 29 TRP CZ3 C 13 122.237 0.000 . 1 . . . . . 29 TRP CZ3 . 50486 2 342 . 1 . 1 29 29 TRP CH2 C 13 124.914 0.000 . 1 . . . . . 29 TRP CH2 . 50486 2 343 . 1 . 1 30 30 ARG H H 1 7.912 0.001 . 1 . . . . . 30 ARG H . 50486 2 344 . 1 . 1 30 30 ARG HA H 1 4.141 0.005 . 1 . . . . . 30 ARG HA . 50486 2 345 . 1 . 1 30 30 ARG HB2 H 1 1.557 0.004 . 2 . . . . . 30 ARG HB2 . 50486 2 346 . 1 . 1 30 30 ARG HB3 H 1 1.731 0.003 . 2 . . . . . 30 ARG HB3 . 50486 2 347 . 1 . 1 30 30 ARG HE H 1 7.075 0.001 . 1 . . . . . 30 ARG HE . 50486 2 348 . 1 . 1 30 30 ARG CA C 13 55.846 0.000 . 1 . . . . . 30 ARG CA . 50486 2 349 . 1 . 1 30 30 ARG CB C 13 30.827 0.007 . 1 . . . . . 30 ARG CB . 50486 2 350 . 1 . 1 30 30 ARG CG C 13 26.927 0.000 . 1 . . . . . 30 ARG CG . 50486 2 351 . 1 . 1 30 30 ARG CD C 13 43.360 0.000 . 1 . . . . . 30 ARG CD . 50486 2 352 . 1 . 1 31 31 NH2 HN1 H 1 6.854 0.001 . 2 . . . . . 31 NH2 HN1 . 50486 2 353 . 1 . 1 31 31 NH2 HN2 H 1 6.918 0.000 . 2 . . . . . 31 NH2 HN2 . 50486 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50486 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name hECP30_25D _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 18 '2D 1H-1H TOCSY' . . . 50486 3 19 '2D 1H-13C HSQC aliphatic' . . . 50486 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50486 3 2 $software_2 . . 50486 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ARG HA H 1 4.329 0.001 . 1 . . . . . 1 ARG HA . 50486 3 2 . 1 . 1 1 1 ARG HB2 H 1 1.905 0.000 . 2 . . . . . 1 ARG HB2 . 50486 3 3 . 1 . 1 1 1 ARG HB3 H 1 1.905 0.000 . 2 . . . . . 1 ARG HB3 . 50486 3 4 . 1 . 1 1 1 ARG HG2 H 1 1.650 0.005 . 2 . . . . . 1 ARG HG2 . 50486 3 5 . 1 . 1 1 1 ARG HG3 H 1 1.690 0.003 . 2 . . . . . 1 ARG HG3 . 50486 3 6 . 1 . 1 1 1 ARG HD2 H 1 3.200 0.003 . 2 . . . . . 1 ARG HD2 . 50486 3 7 . 1 . 1 1 1 ARG HD3 H 1 3.200 0.003 . 2 . . . . . 1 ARG HD3 . 50486 3 8 . 1 . 1 1 1 ARG CA C 13 54.060 0.000 . 1 . . . . . 1 ARG CA . 50486 3 9 . 1 . 1 1 1 ARG CB C 13 29.818 0.000 . 1 . . . . . 1 ARG CB . 50486 3 10 . 1 . 1 1 1 ARG CG C 13 25.850 0.007 . 1 . . . . . 1 ARG CG . 50486 3 11 . 1 . 1 1 1 ARG CD C 13 43.192 0.000 . 1 . . . . . 1 ARG CD . 50486 3 12 . 1 . 1 2 2 PRO HA H 1 4.484 0.001 . 1 . . . . . 2 PRO HA . 50486 3 13 . 1 . 1 2 2 PRO HB2 H 1 1.839 0.003 . 2 . . . . . 2 PRO HB2 . 50486 3 14 . 1 . 1 2 2 PRO HB3 H 1 2.277 0.001 . 2 . . . . . 2 PRO HB3 . 50486 3 15 . 1 . 1 2 2 PRO HG2 H 1 1.984 0.003 . 2 . . . . . 2 PRO HG2 . 50486 3 16 . 1 . 1 2 2 PRO HG3 H 1 1.984 0.003 . 2 . . . . . 2 PRO HG3 . 50486 3 17 . 1 . 1 2 2 PRO HD2 H 1 3.567 0.004 . 2 . . . . . 2 PRO HD2 . 50486 3 18 . 1 . 1 2 2 PRO HD3 H 1 3.720 0.002 . 2 . . . . . 2 PRO HD3 . 50486 3 19 . 1 . 1 2 2 PRO CA C 13 63.040 0.000 . 1 . . . . . 2 PRO CA . 50486 3 20 . 1 . 1 2 2 PRO CB C 13 32.108 0.007 . 1 . . . . . 2 PRO CB . 50486 3 21 . 1 . 1 2 2 PRO CG C 13 27.336 0.000 . 1 . . . . . 2 PRO CG . 50486 3 22 . 1 . 1 2 2 PRO CD C 13 50.653 0.004 . 1 . . . . . 2 PRO CD . 50486 3 23 . 1 . 1 3 3 PHE HA H 1 4.719 0.002 . 1 . . . . . 3 PHE HA . 50486 3 24 . 1 . 1 3 3 PHE HB2 H 1 3.043 0.006 . 2 . . . . . 3 PHE HB2 . 50486 3 25 . 1 . 1 3 3 PHE HB3 H 1 3.114 0.004 . 2 . . . . . 3 PHE HB3 . 50486 3 26 . 1 . 1 3 3 PHE CA C 13 57.689 0.000 . 1 . . . . . 3 PHE CA . 50486 3 27 . 1 . 1 3 3 PHE CB C 13 39.767 0.011 . 1 . . . . . 3 PHE CB . 50486 3 28 . 1 . 1 4 4 THR HA H 1 4.346 0.000 . 1 . . . . . 4 THR HA . 50486 3 29 . 1 . 1 4 4 THR HG21 H 1 1.191 0.000 . 1 . . . . . 4 THR QG2 . 50486 3 30 . 1 . 1 4 4 THR HG22 H 1 1.191 0.000 . 1 . . . . . 4 THR QG2 . 50486 3 31 . 1 . 1 4 4 THR HG23 H 1 1.191 0.000 . 1 . . . . . 4 THR QG2 . 50486 3 32 . 1 . 1 4 4 THR CA C 13 61.068 0.000 . 1 . . . . . 4 THR CA . 50486 3 33 . 1 . 1 4 4 THR CG2 C 13 21.579 0.000 . 1 . . . . . 4 THR CG2 . 50486 3 34 . 1 . 1 5 5 ARG HA H 1 4.162 0.002 . 1 . . . . . 5 ARG HA . 50486 3 35 . 1 . 1 5 5 ARG HB2 H 1 1.768 0.000 . 2 . . . . . 5 ARG HB2 . 50486 3 36 . 1 . 1 5 5 ARG HB3 H 1 1.830 0.000 . 2 . . . . . 5 ARG HB3 . 50486 3 37 . 1 . 1 5 5 ARG HG2 H 1 1.627 0.000 . 2 . . . . . 5 ARG HG2 . 50486 3 38 . 1 . 1 5 5 ARG HG3 H 1 1.651 0.000 . 2 . . . . . 5 ARG HG3 . 50486 3 39 . 1 . 1 5 5 ARG HD2 H 1 3.151 0.002 . 2 . . . . . 5 ARG HD2 . 50486 3 40 . 1 . 1 5 5 ARG HD3 H 1 3.151 0.002 . 2 . . . . . 5 ARG HD3 . 50486 3 41 . 1 . 1 5 5 ARG CA C 13 57.002 0.000 . 1 . . . . . 5 ARG CA . 50486 3 42 . 1 . 1 5 5 ARG CB C 13 30.576 0.007 . 1 . . . . . 5 ARG CB . 50486 3 43 . 1 . 1 5 5 ARG CG C 13 27.157 0.001 . 1 . . . . . 5 ARG CG . 50486 3 44 . 1 . 1 5 5 ARG CD C 13 43.241 0.000 . 1 . . . . . 5 ARG CD . 50486 3 45 . 1 . 1 6 6 ALA HA H 1 4.214 0.000 . 1 . . . . . 6 ALA HA . 50486 3 46 . 1 . 1 6 6 ALA HB1 H 1 1.336 0.000 . 1 . . . . . 6 ALA HB# . 50486 3 47 . 1 . 1 6 6 ALA HB2 H 1 1.336 0.000 . 1 . . . . . 6 ALA HB# . 50486 3 48 . 1 . 1 6 6 ALA HB3 H 1 1.336 0.000 . 1 . . . . . 6 ALA HB# . 50486 3 49 . 1 . 1 6 6 ALA CA C 13 53.325 0.000 . 1 . . . . . 6 ALA CA . 50486 3 50 . 1 . 1 6 6 ALA CB C 13 18.803 0.000 . 1 . . . . . 6 ALA CB . 50486 3 51 . 1 . 1 7 7 GLN HA H 1 4.154 0.001 . 1 . . . . . 7 GLN HA . 50486 3 52 . 1 . 1 7 7 GLN HB2 H 1 1.899 0.000 . 2 . . . . . 7 GLN HB2 . 50486 3 53 . 1 . 1 7 7 GLN HB3 H 1 1.967 0.000 . 2 . . . . . 7 GLN HB3 . 50486 3 54 . 1 . 1 7 7 GLN HG2 H 1 2.246 0.000 . 2 . . . . . 7 GLN HG2 . 50486 3 55 . 1 . 1 7 7 GLN HG3 H 1 2.246 0.000 . 2 . . . . . 7 GLN HG3 . 50486 3 56 . 1 . 1 7 7 GLN CA C 13 56.719 0.000 . 1 . . . . . 7 GLN CA . 50486 3 57 . 1 . 1 7 7 GLN CB C 13 29.229 0.002 . 1 . . . . . 7 GLN CB . 50486 3 58 . 1 . 1 7 7 GLN CG C 13 33.937 0.000 . 1 . . . . . 7 GLN CG . 50486 3 59 . 1 . 1 8 8 TRP HA H 1 4.475 0.001 . 1 . . . . . 8 TRP HA . 50486 3 60 . 1 . 1 8 8 TRP HB2 H 1 3.214 0.003 . 2 . . . . . 8 TRP HB2 . 50486 3 61 . 1 . 1 8 8 TRP HB3 H 1 3.214 0.003 . 2 . . . . . 8 TRP HB3 . 50486 3 62 . 1 . 1 8 8 TRP CA C 13 58.255 0.000 . 1 . . . . . 8 TRP CA . 50486 3 63 . 1 . 1 8 8 TRP CB C 13 29.582 0.000 . 1 . . . . . 8 TRP CB . 50486 3 64 . 1 . 1 9 9 PHE HA H 1 4.333 0.003 . 1 . . . . . 9 PHE HA . 50486 3 65 . 1 . 1 9 9 PHE HB2 H 1 2.920 0.005 . 2 . . . . . 9 PHE HB2 . 50486 3 66 . 1 . 1 9 9 PHE HB3 H 1 3.014 0.004 . 2 . . . . . 9 PHE HB3 . 50486 3 67 . 1 . 1 9 9 PHE CA C 13 58.340 0.000 . 1 . . . . . 9 PHE CA . 50486 3 68 . 1 . 1 9 9 PHE CB C 13 39.593 0.038 . 1 . . . . . 9 PHE CB . 50486 3 69 . 1 . 1 10 10 ALA HA H 1 4.155 0.000 . 1 . . . . . 10 ALA HA . 50486 3 70 . 1 . 1 10 10 ALA HB1 H 1 1.378 0.000 . 1 . . . . . 10 ALA HB# . 50486 3 71 . 1 . 1 10 10 ALA HB2 H 1 1.378 0.000 . 1 . . . . . 10 ALA HB# . 50486 3 72 . 1 . 1 10 10 ALA HB3 H 1 1.378 0.000 . 1 . . . . . 10 ALA HB# . 50486 3 73 . 1 . 1 10 10 ALA CA C 13 52.937 0.000 . 1 . . . . . 10 ALA CA . 50486 3 74 . 1 . 1 10 10 ALA CB C 13 18.839 0.000 . 1 . . . . . 10 ALA CB . 50486 3 75 . 1 . 1 11 11 ILE HA H 1 4.023 0.001 . 1 . . . . . 11 ILE HA . 50486 3 76 . 1 . 1 11 11 ILE HB H 1 1.798 0.003 . 1 . . . . . 11 ILE HB . 50486 3 77 . 1 . 1 11 11 ILE HG12 H 1 1.159 0.000 . 2 . . . . . 11 ILE HG12 . 50486 3 78 . 1 . 1 11 11 ILE HG13 H 1 1.433 0.000 . 2 . . . . . 11 ILE HG13 . 50486 3 79 . 1 . 1 11 11 ILE HG21 H 1 0.809 0.000 . 1 . . . . . 11 ILE QG2 . 50486 3 80 . 1 . 1 11 11 ILE HG22 H 1 0.809 0.000 . 1 . . . . . 11 ILE QG2 . 50486 3 81 . 1 . 1 11 11 ILE HG23 H 1 0.809 0.000 . 1 . . . . . 11 ILE QG2 . 50486 3 82 . 1 . 1 11 11 ILE HD11 H 1 0.789 0.000 . 1 . . . . . 11 ILE QD1 . 50486 3 83 . 1 . 1 11 11 ILE HD12 H 1 0.789 0.000 . 1 . . . . . 11 ILE QD1 . 50486 3 84 . 1 . 1 11 11 ILE HD13 H 1 0.789 0.000 . 1 . . . . . 11 ILE QD1 . 50486 3 85 . 1 . 1 11 11 ILE CA C 13 61.602 0.000 . 1 . . . . . 11 ILE CA . 50486 3 86 . 1 . 1 11 11 ILE CB C 13 38.699 0.000 . 1 . . . . . 11 ILE CB . 50486 3 87 . 1 . 1 11 11 ILE CG1 C 13 27.656 0.005 . 1 . . . . . 11 ILE CG1 . 50486 3 88 . 1 . 1 11 11 ILE CG2 C 13 17.396 0.000 . 1 . . . . . 11 ILE CG2 . 50486 3 89 . 1 . 1 11 11 ILE CD1 C 13 13.072 0.000 . 1 . . . . . 11 ILE CD1 . 50486 3 90 . 1 . 1 12 12 GLN HA H 1 4.177 0.001 . 1 . . . . . 12 GLN HA . 50486 3 91 . 1 . 1 12 12 GLN HB2 H 1 1.820 0.000 . 2 . . . . . 12 GLN HB2 . 50486 3 92 . 1 . 1 12 12 GLN HB3 H 1 1.909 0.000 . 2 . . . . . 12 GLN HB3 . 50486 3 93 . 1 . 1 12 12 GLN HG2 H 1 2.146 0.001 . 2 . . . . . 12 GLN HG2 . 50486 3 94 . 1 . 1 12 12 GLN HG3 H 1 2.146 0.001 . 2 . . . . . 12 GLN HG3 . 50486 3 95 . 1 . 1 12 12 GLN CA C 13 55.760 0.000 . 1 . . . . . 12 GLN CA . 50486 3 96 . 1 . 1 12 12 GLN CB C 13 29.319 0.019 . 1 . . . . . 12 GLN CB . 50486 3 97 . 1 . 1 12 12 GLN CG C 13 33.549 0.000 . 1 . . . . . 12 GLN CG . 50486 3 98 . 1 . 1 13 13 HIS HA H 1 4.606 0.001 . 1 . . . . . 13 HIS HA . 50486 3 99 . 1 . 1 13 13 HIS HB2 H 1 3.033 0.000 . 2 . . . . . 13 HIS HB2 . 50486 3 100 . 1 . 1 13 13 HIS HB3 H 1 3.144 0.000 . 2 . . . . . 13 HIS HB3 . 50486 3 101 . 1 . 1 13 13 HIS CA C 13 55.755 0.000 . 1 . . . . . 13 HIS CA . 50486 3 102 . 1 . 1 14 14 ILE HA H 1 4.182 0.000 . 1 . . . . . 14 ILE HA . 50486 3 103 . 1 . 1 14 14 ILE HB H 1 1.801 0.000 . 1 . . . . . 14 ILE HB . 50486 3 104 . 1 . 1 14 14 ILE HG12 H 1 1.128 0.000 . 2 . . . . . 14 ILE HG12 . 50486 3 105 . 1 . 1 14 14 ILE HG13 H 1 1.441 0.000 . 2 . . . . . 14 ILE HG13 . 50486 3 106 . 1 . 1 14 14 ILE HG21 H 1 0.872 0.000 . 1 . . . . . 14 ILE QG2 . 50486 3 107 . 1 . 1 14 14 ILE HG22 H 1 0.872 0.000 . 1 . . . . . 14 ILE QG2 . 50486 3 108 . 1 . 1 14 14 ILE HG23 H 1 0.872 0.000 . 1 . . . . . 14 ILE QG2 . 50486 3 109 . 1 . 1 14 14 ILE HD11 H 1 0.837 0.000 . 1 . . . . . 14 ILE QD1 . 50486 3 110 . 1 . 1 14 14 ILE HD12 H 1 0.837 0.000 . 1 . . . . . 14 ILE QD1 . 50486 3 111 . 1 . 1 14 14 ILE HD13 H 1 0.837 0.000 . 1 . . . . . 14 ILE QD1 . 50486 3 112 . 1 . 1 14 14 ILE CA C 13 60.792 0.000 . 1 . . . . . 14 ILE CA . 50486 3 113 . 1 . 1 14 14 ILE CB C 13 38.886 0.000 . 1 . . . . . 14 ILE CB . 50486 3 114 . 1 . 1 14 14 ILE CG1 C 13 27.273 0.001 . 1 . . . . . 14 ILE CG1 . 50486 3 115 . 1 . 1 14 14 ILE CG2 C 13 17.429 0.000 . 1 . . . . . 14 ILE CG2 . 50486 3 116 . 1 . 1 14 14 ILE CD1 C 13 12.748 0.000 . 1 . . . . . 14 ILE CD1 . 50486 3 117 . 1 . 1 15 15 SER HA H 1 4.753 0.000 . 1 . . . . . 15 SER HA . 50486 3 118 . 1 . 1 15 15 SER HB2 H 1 3.880 0.000 . 2 . . . . . 15 SER HB2 . 50486 3 119 . 1 . 1 15 15 SER HB3 H 1 3.880 0.000 . 2 . . . . . 15 SER HB3 . 50486 3 120 . 1 . 1 15 15 SER CB C 13 63.323 0.000 . 1 . . . . . 15 SER CB . 50486 3 121 . 1 . 1 16 16 PRO HA H 1 4.409 0.001 . 1 . . . . . 16 PRO HA . 50486 3 122 . 1 . 1 16 16 PRO HB2 H 1 1.933 0.003 . 2 . . . . . 16 PRO HB2 . 50486 3 123 . 1 . 1 16 16 PRO HB3 H 1 2.316 0.002 . 2 . . . . . 16 PRO HB3 . 50486 3 124 . 1 . 1 16 16 PRO HG2 H 1 2.032 0.009 . 2 . . . . . 16 PRO HG2 . 50486 3 125 . 1 . 1 16 16 PRO HG3 H 1 2.032 0.009 . 2 . . . . . 16 PRO HG3 . 50486 3 126 . 1 . 1 16 16 PRO HD2 H 1 3.766 0.002 . 2 . . . . . 16 PRO HD2 . 50486 3 127 . 1 . 1 16 16 PRO HD3 H 1 3.865 0.003 . 2 . . . . . 16 PRO HD3 . 50486 3 128 . 1 . 1 16 16 PRO CA C 13 63.640 0.000 . 1 . . . . . 16 PRO CA . 50486 3 129 . 1 . 1 16 16 PRO CB C 13 32.160 0.007 . 1 . . . . . 16 PRO CB . 50486 3 130 . 1 . 1 16 16 PRO CG C 13 27.393 0.000 . 1 . . . . . 16 PRO CG . 50486 3 131 . 1 . 1 16 16 PRO CD C 13 50.897 0.008 . 1 . . . . . 16 PRO CD . 50486 3 132 . 1 . 1 17 17 ARG HA H 1 4.329 0.000 . 1 . . . . . 17 ARG HA . 50486 3 133 . 1 . 1 17 17 ARG HB2 H 1 1.773 0.000 . 2 . . . . . 17 ARG HB2 . 50486 3 134 . 1 . 1 17 17 ARG HB3 H 1 1.837 0.000 . 2 . . . . . 17 ARG HB3 . 50486 3 135 . 1 . 1 17 17 ARG HD2 H 1 3.196 0.000 . 2 . . . . . 17 ARG HD2 . 50486 3 136 . 1 . 1 17 17 ARG HD3 H 1 3.196 0.000 . 2 . . . . . 17 ARG HD3 . 50486 3 137 . 1 . 1 17 17 ARG CA C 13 56.555 0.000 . 1 . . . . . 17 ARG CA . 50486 3 138 . 1 . 1 17 17 ARG CB C 13 30.694 0.007 . 1 . . . . . 17 ARG CB . 50486 3 139 . 1 . 1 17 17 ARG CD C 13 43.192 0.000 . 1 . . . . . 17 ARG CD . 50486 3 140 . 1 . 1 18 18 THR HA H 1 4.284 0.000 . 1 . . . . . 18 THR HA . 50486 3 141 . 1 . 1 18 18 THR HG21 H 1 1.191 0.000 . 1 . . . . . 18 THR QG2 . 50486 3 142 . 1 . 1 18 18 THR HG22 H 1 1.191 0.000 . 1 . . . . . 18 THR QG2 . 50486 3 143 . 1 . 1 18 18 THR HG23 H 1 1.191 0.000 . 1 . . . . . 18 THR QG2 . 50486 3 144 . 1 . 1 18 18 THR CA C 13 62.395 0.000 . 1 . . . . . 18 THR CA . 50486 3 145 . 1 . 1 18 18 THR CG2 C 13 21.579 0.000 . 1 . . . . . 18 THR CG2 . 50486 3 146 . 1 . 1 19 19 ILE HA H 1 4.071 0.000 . 1 . . . . . 19 ILE HA . 50486 3 147 . 1 . 1 19 19 ILE HB H 1 1.854 0.000 . 1 . . . . . 19 ILE HB . 50486 3 148 . 1 . 1 19 19 ILE HG12 H 1 1.160 0.000 . 2 . . . . . 19 ILE HG12 . 50486 3 149 . 1 . 1 19 19 ILE HG13 H 1 1.465 0.000 . 2 . . . . . 19 ILE HG13 . 50486 3 150 . 1 . 1 19 19 ILE HG21 H 1 0.902 0.000 . 1 . . . . . 19 ILE QG2 . 50486 3 151 . 1 . 1 19 19 ILE HG22 H 1 0.902 0.000 . 1 . . . . . 19 ILE QG2 . 50486 3 152 . 1 . 1 19 19 ILE HG23 H 1 0.902 0.000 . 1 . . . . . 19 ILE QG2 . 50486 3 153 . 1 . 1 19 19 ILE HD11 H 1 0.842 0.000 . 1 . . . . . 19 ILE QD1 . 50486 3 154 . 1 . 1 19 19 ILE HD12 H 1 0.842 0.000 . 1 . . . . . 19 ILE QD1 . 50486 3 155 . 1 . 1 19 19 ILE HD13 H 1 0.842 0.000 . 1 . . . . . 19 ILE QD1 . 50486 3 156 . 1 . 1 19 19 ILE CA C 13 61.613 0.000 . 1 . . . . . 19 ILE CA . 50486 3 157 . 1 . 1 19 19 ILE CB C 13 38.758 0.000 . 1 . . . . . 19 ILE CB . 50486 3 158 . 1 . 1 19 19 ILE CG1 C 13 27.522 0.015 . 1 . . . . . 19 ILE CG1 . 50486 3 159 . 1 . 1 19 19 ILE CG2 C 13 17.399 0.000 . 1 . . . . . 19 ILE CG2 . 50486 3 160 . 1 . 1 19 19 ILE CD1 C 13 12.884 0.000 . 1 . . . . . 19 ILE CD1 . 50486 3 161 . 1 . 1 20 20 ALA HA H 1 4.288 0.000 . 1 . . . . . 20 ALA HA . 50486 3 162 . 1 . 1 20 20 ALA HB1 H 1 1.378 0.000 . 1 . . . . . 20 ALA HB# . 50486 3 163 . 1 . 1 20 20 ALA HB2 H 1 1.378 0.000 . 1 . . . . . 20 ALA HB# . 50486 3 164 . 1 . 1 20 20 ALA HB3 H 1 1.378 0.000 . 1 . . . . . 20 ALA HB# . 50486 3 165 . 1 . 1 20 20 ALA CA C 13 52.765 0.000 . 1 . . . . . 20 ALA CA . 50486 3 166 . 1 . 1 20 20 ALA CB C 13 18.992 0.000 . 1 . . . . . 20 ALA CB . 50486 3 167 . 1 . 1 21 21 MET HA H 1 4.399 0.000 . 1 . . . . . 21 MET HA . 50486 3 168 . 1 . 1 21 21 MET HB2 H 1 2.035 0.000 . 2 . . . . . 21 MET HB2 . 50486 3 169 . 1 . 1 21 21 MET HB3 H 1 2.070 0.000 . 2 . . . . . 21 MET HB3 . 50486 3 170 . 1 . 1 21 21 MET HG2 H 1 2.552 0.000 . 2 . . . . . 21 MET HG2 . 50486 3 171 . 1 . 1 21 21 MET HG3 H 1 2.620 0.000 . 2 . . . . . 21 MET HG3 . 50486 3 172 . 1 . 1 21 21 MET HE1 H 1 2.086 0.000 . 1 . . . . . 21 MET HE# . 50486 3 173 . 1 . 1 21 21 MET HE2 H 1 2.086 0.000 . 1 . . . . . 21 MET HE# . 50486 3 174 . 1 . 1 21 21 MET HE3 H 1 2.086 0.000 . 1 . . . . . 21 MET HE# . 50486 3 175 . 1 . 1 21 21 MET CA C 13 55.757 0.000 . 1 . . . . . 21 MET CA . 50486 3 176 . 1 . 1 21 21 MET CB C 13 32.891 0.009 . 1 . . . . . 21 MET CB . 50486 3 177 . 1 . 1 21 21 MET CG C 13 32.044 0.000 . 1 . . . . . 21 MET CG . 50486 3 178 . 1 . 1 21 21 MET CE C 13 16.946 0.000 . 1 . . . . . 21 MET CE . 50486 3 179 . 1 . 1 22 22 ARG HA H 1 4.276 0.000 . 1 . . . . . 22 ARG HA . 50486 3 180 . 1 . 1 22 22 ARG HB2 H 1 1.769 0.000 . 2 . . . . . 22 ARG HB2 . 50486 3 181 . 1 . 1 22 22 ARG HB3 H 1 1.838 0.000 . 2 . . . . . 22 ARG HB3 . 50486 3 182 . 1 . 1 22 22 ARG HD2 H 1 3.158 0.006 . 2 . . . . . 22 ARG HD2 . 50486 3 183 . 1 . 1 22 22 ARG HD3 H 1 3.158 0.006 . 2 . . . . . 22 ARG HD3 . 50486 3 184 . 1 . 1 22 22 ARG CA C 13 56.287 0.000 . 1 . . . . . 22 ARG CA . 50486 3 185 . 1 . 1 22 22 ARG CB C 13 30.814 0.007 . 1 . . . . . 22 ARG CB . 50486 3 186 . 1 . 1 22 22 ARG CD C 13 43.391 0.000 . 1 . . . . . 22 ARG CD . 50486 3 187 . 1 . 1 23 23 ALA HA H 1 4.318 0.000 . 1 . . . . . 23 ALA HA . 50486 3 188 . 1 . 1 23 23 ALA HB1 H 1 1.381 0.000 . 1 . . . . . 23 ALA HB# . 50486 3 189 . 1 . 1 23 23 ALA HB2 H 1 1.381 0.000 . 1 . . . . . 23 ALA HB# . 50486 3 190 . 1 . 1 23 23 ALA HB3 H 1 1.381 0.000 . 1 . . . . . 23 ALA HB# . 50486 3 191 . 1 . 1 23 23 ALA CA C 13 52.502 0.000 . 1 . . . . . 23 ALA CA . 50486 3 192 . 1 . 1 23 23 ALA CB C 13 19.109 0.000 . 1 . . . . . 23 ALA CB . 50486 3 193 . 1 . 1 24 24 ILE HA H 1 4.109 0.000 . 1 . . . . . 24 ILE HA . 50486 3 194 . 1 . 1 24 24 ILE HB H 1 1.854 0.000 . 1 . . . . . 24 ILE HB . 50486 3 195 . 1 . 1 24 24 ILE HG12 H 1 1.177 0.000 . 2 . . . . . 24 ILE HG12 . 50486 3 196 . 1 . 1 24 24 ILE HG13 H 1 1.470 0.000 . 2 . . . . . 24 ILE HG13 . 50486 3 197 . 1 . 1 24 24 ILE HG21 H 1 0.886 0.000 . 1 . . . . . 24 ILE QG2 . 50486 3 198 . 1 . 1 24 24 ILE HG22 H 1 0.886 0.000 . 1 . . . . . 24 ILE QG2 . 50486 3 199 . 1 . 1 24 24 ILE HG23 H 1 0.886 0.000 . 1 . . . . . 24 ILE QG2 . 50486 3 200 . 1 . 1 24 24 ILE HD11 H 1 0.847 0.000 . 1 . . . . . 24 ILE QD1 . 50486 3 201 . 1 . 1 24 24 ILE HD12 H 1 0.847 0.000 . 1 . . . . . 24 ILE QD1 . 50486 3 202 . 1 . 1 24 24 ILE HD13 H 1 0.847 0.000 . 1 . . . . . 24 ILE QD1 . 50486 3 203 . 1 . 1 24 24 ILE CA C 13 61.275 0.000 . 1 . . . . . 24 ILE CA . 50486 3 204 . 1 . 1 24 24 ILE CB C 13 38.758 0.000 . 1 . . . . . 24 ILE CB . 50486 3 205 . 1 . 1 24 24 ILE CG1 C 13 27.413 0.015 . 1 . . . . . 24 ILE CG1 . 50486 3 206 . 1 . 1 24 24 ILE CG2 C 13 17.579 0.000 . 1 . . . . . 24 ILE CG2 . 50486 3 207 . 1 . 1 24 24 ILE CD1 C 13 13.017 0.000 . 1 . . . . . 24 ILE CD1 . 50486 3 208 . 1 . 1 25 25 ASN HA H 1 4.659 0.002 . 1 . . . . . 25 ASN HA . 50486 3 209 . 1 . 1 25 25 ASN HB2 H 1 2.702 0.001 . 2 . . . . . 25 ASN HB2 . 50486 3 210 . 1 . 1 25 25 ASN HB3 H 1 2.745 0.008 . 2 . . . . . 25 ASN HB3 . 50486 3 211 . 1 . 1 25 25 ASN CA C 13 53.195 0.000 . 1 . . . . . 25 ASN CA . 50486 3 212 . 1 . 1 25 25 ASN CB C 13 38.810 0.000 . 1 . . . . . 25 ASN CB . 50486 3 213 . 1 . 1 26 26 ASN HA H 1 4.656 0.000 . 1 . . . . . 26 ASN HA . 50486 3 214 . 1 . 1 26 26 ASN HB2 H 1 2.685 0.000 . 2 . . . . . 26 ASN HB2 . 50486 3 215 . 1 . 1 26 26 ASN HB3 H 1 2.738 0.000 . 2 . . . . . 26 ASN HB3 . 50486 3 216 . 1 . 1 26 26 ASN CA C 13 53.195 0.000 . 1 . . . . . 26 ASN CA . 50486 3 217 . 1 . 1 26 26 ASN CB C 13 38.635 0.002 . 1 . . . . . 26 ASN CB . 50486 3 218 . 1 . 1 27 27 TYR HA H 1 4.435 0.000 . 1 . . . . . 27 TYR HA . 50486 3 219 . 1 . 1 27 27 TYR HB2 H 1 2.928 0.001 . 2 . . . . . 27 TYR HB2 . 50486 3 220 . 1 . 1 27 27 TYR HB3 H 1 2.928 0.001 . 2 . . . . . 27 TYR HB3 . 50486 3 221 . 1 . 1 27 27 TYR CA C 13 58.288 0.000 . 1 . . . . . 27 TYR CA . 50486 3 222 . 1 . 1 27 27 TYR CB C 13 38.327 0.000 . 1 . . . . . 27 TYR CB . 50486 3 223 . 1 . 1 28 28 ARG HA H 1 4.170 0.005 . 1 . . . . . 28 ARG HA . 50486 3 224 . 1 . 1 28 28 ARG HB2 H 1 1.591 0.000 . 2 . . . . . 28 ARG HB2 . 50486 3 225 . 1 . 1 28 28 ARG HB3 H 1 1.629 0.000 . 2 . . . . . 28 ARG HB3 . 50486 3 226 . 1 . 1 28 28 ARG HG2 H 1 1.383 0.000 . 2 . . . . . 28 ARG HG2 . 50486 3 227 . 1 . 1 28 28 ARG HG3 H 1 1.383 0.000 . 2 . . . . . 28 ARG HG3 . 50486 3 228 . 1 . 1 28 28 ARG HD2 H 1 3.073 0.004 . 2 . . . . . 28 ARG HD2 . 50486 3 229 . 1 . 1 28 28 ARG HD3 H 1 3.073 0.004 . 2 . . . . . 28 ARG HD3 . 50486 3 230 . 1 . 1 28 28 ARG CA C 13 56.211 0.000 . 1 . . . . . 28 ARG CA . 50486 3 231 . 1 . 1 28 28 ARG CB C 13 30.498 0.011 . 1 . . . . . 28 ARG CB . 50486 3 232 . 1 . 1 28 28 ARG CG C 13 26.884 0.000 . 1 . . . . . 28 ARG CG . 50486 3 233 . 1 . 1 28 28 ARG CD C 13 43.204 0.000 . 1 . . . . . 28 ARG CD . 50486 3 234 . 1 . 1 29 29 TRP HA H 1 4.605 0.001 . 1 . . . . . 29 TRP HA . 50486 3 235 . 1 . 1 29 29 TRP HB2 H 1 3.276 0.001 . 2 . . . . . 29 TRP HB2 . 50486 3 236 . 1 . 1 29 29 TRP HB3 H 1 3.276 0.001 . 2 . . . . . 29 TRP HB3 . 50486 3 237 . 1 . 1 29 29 TRP CA C 13 57.344 0.000 . 1 . . . . . 29 TRP CA . 50486 3 238 . 1 . 1 29 29 TRP CB C 13 29.340 0.000 . 1 . . . . . 29 TRP CB . 50486 3 239 . 1 . 1 30 30 ARG HA H 1 4.140 0.003 . 1 . . . . . 30 ARG HA . 50486 3 240 . 1 . 1 30 30 ARG HB2 H 1 1.554 0.002 . 2 . . . . . 30 ARG HB2 . 50486 3 241 . 1 . 1 30 30 ARG HB3 H 1 1.732 0.002 . 2 . . . . . 30 ARG HB3 . 50486 3 242 . 1 . 1 30 30 ARG HG2 H 1 1.383 0.000 . 2 . . . . . 30 ARG HG2 . 50486 3 243 . 1 . 1 30 30 ARG HG3 H 1 1.383 0.000 . 2 . . . . . 30 ARG HG3 . 50486 3 244 . 1 . 1 30 30 ARG HD2 H 1 3.068 0.000 . 2 . . . . . 30 ARG HD2 . 50486 3 245 . 1 . 1 30 30 ARG HD3 H 1 3.068 0.000 . 2 . . . . . 30 ARG HD3 . 50486 3 246 . 1 . 1 30 30 ARG CA C 13 55.735 0.000 . 1 . . . . . 30 ARG CA . 50486 3 247 . 1 . 1 30 30 ARG CB C 13 30.792 0.000 . 1 . . . . . 30 ARG CB . 50486 3 248 . 1 . 1 30 30 ARG CG C 13 26.884 0.000 . 1 . . . . . 30 ARG CG . 50486 3 249 . 1 . 1 30 30 ARG CD C 13 43.204 0.000 . 1 . . . . . 30 ARG CD . 50486 3 stop_ save_