data_5179 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5179 _Entry.Title ; Solution structure of N-terminal SH3 domain of Vav and the recognition site for Grb2 C-terminal SH3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-16 _Entry.Accession_date 2001-10-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kenji Ogura . . . 5179 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5179 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 5179 '15N chemical shifts' 77 5179 '1H chemical shifts' 436 5179 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 . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 5179 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1K1Z 'BMRB Entry Tracking System' 5179 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5179 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21882787 _Citation.DOI . _Citation.PubMed_ID 11885979 _Citation.Full_citation . _Citation.Title ; Solution Structure of N-terminal SH3 Domain of Vav and the Recognition Site for Grb2 C-terminal SH3 Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 1 _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 37 _Citation.Page_last 46 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kenji Ogura . . . 5179 1 2 Koji Nagata . . . 5179 1 3 Masataka Horiuchi . . . 5179 1 4 Etsuko Ebisui . . . 5179 1 5 Tomoyo Hasuda . . . 5179 1 6 Satoru Yuzawa . . . 5179 1 7 Motohiko Nishida . . . 5179 1 8 Hideki Hatanaka . . . 5179 1 9 Fuyuhiko Inagaki . . . 5179 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SH3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SH3 _Assembly.Entry_ID 5179 _Assembly.ID 1 _Assembly.Name 'vav n-terminal SH3 domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5179 1 stop_ 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 'vav, N-terminal SH3 domain' 1 $SH3 . . . native . . . . . 5179 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SH3 abbreviation 5179 1 'vav n-terminal SH3 domain' system 5179 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3 _Entity.Sf_category entity _Entity.Sf_framecode SH3 _Entity.Entry_ID 5179 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name vav _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 ; XRAQDKKRNELGLPKMEVFQ EYYGIPPPPGAFGGFLRLNP GDIVELTKAEAEHNWWEGRN TATNEVGWFPCNRVHPYVH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1GCP . "Crystal Structure Of Vav Sh3 Domain" . . . . . 85.90 70 97.01 98.51 2.36e-40 . . . . 5179 1 2 no PDB 1GCQ . "Crystal Structure Of Vav And Grb2 Sh3 Domains" . . . . . 85.90 70 97.01 98.51 2.36e-40 . . . . 5179 1 3 no PDB 1K1Z . "Solution Structure Of N-Terminal Sh3 Domain Mutant(P33g) Of Murine Vav" . . . . . 98.72 78 100.00 100.00 1.88e-49 . . . . 5179 1 4 no DBJ BAE30341 . "unnamed protein product [Mus musculus]" . . . . . 98.72 845 97.40 97.40 5.83e-48 . . . . 5179 1 5 no DBJ BAE31208 . "unnamed protein product [Mus musculus]" . . . . . 98.72 845 98.70 98.70 5.54e-49 . . . . 5179 1 6 no DBJ BAE31855 . "unnamed protein product [Mus musculus]" . . . . . 98.72 845 98.70 98.70 5.54e-49 . . . . 5179 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID P33G variant 5179 1 vav abbreviation 5179 1 vav common 5179 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NH2 . 5179 1 2 . ARG . 5179 1 3 . ALA . 5179 1 4 . GLN . 5179 1 5 . ASP . 5179 1 6 . LYS . 5179 1 7 . LYS . 5179 1 8 . ARG . 5179 1 9 . ASN . 5179 1 10 . GLU . 5179 1 11 . LEU . 5179 1 12 . GLY . 5179 1 13 . LEU . 5179 1 14 . PRO . 5179 1 15 . LYS . 5179 1 16 . MET . 5179 1 17 . GLU . 5179 1 18 . VAL . 5179 1 19 . PHE . 5179 1 20 . GLN . 5179 1 21 . GLU . 5179 1 22 . TYR . 5179 1 23 . TYR . 5179 1 24 . GLY . 5179 1 25 . ILE . 5179 1 26 . PRO . 5179 1 27 . PRO . 5179 1 28 . PRO . 5179 1 29 . PRO . 5179 1 30 . GLY . 5179 1 31 . ALA . 5179 1 32 . PHE . 5179 1 33 . GLY . 5179 1 34 . GLY . 5179 1 35 . PHE . 5179 1 36 . LEU . 5179 1 37 . ARG . 5179 1 38 . LEU . 5179 1 39 . ASN . 5179 1 40 . PRO . 5179 1 41 . GLY . 5179 1 42 . ASP . 5179 1 43 . ILE . 5179 1 44 . VAL . 5179 1 45 . GLU . 5179 1 46 . LEU . 5179 1 47 . THR . 5179 1 48 . LYS . 5179 1 49 . ALA . 5179 1 50 . GLU . 5179 1 51 . ALA . 5179 1 52 . GLU . 5179 1 53 . HIS . 5179 1 54 . ASN . 5179 1 55 . TRP . 5179 1 56 . TRP . 5179 1 57 . GLU . 5179 1 58 . GLY . 5179 1 59 . ARG . 5179 1 60 . ASN . 5179 1 61 . THR . 5179 1 62 . ALA . 5179 1 63 . THR . 5179 1 64 . ASN . 5179 1 65 . GLU . 5179 1 66 . VAL . 5179 1 67 . GLY . 5179 1 68 . TRP . 5179 1 69 . PHE . 5179 1 70 . PRO . 5179 1 71 . CYS . 5179 1 72 . ASN . 5179 1 73 . ARG . 5179 1 74 . VAL . 5179 1 75 . HIS . 5179 1 76 . PRO . 5179 1 77 . TYR . 5179 1 78 . VAL . 5179 1 79 . HIS . 5179 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5179 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SH3 . 10090 . . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5179 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5179 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SH3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5179 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 5179 _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 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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.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 5179 NH2 N SMILES ACDLabs 10.04 5179 NH2 [NH2] SMILES CACTVS 3.341 5179 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5179 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5179 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5179 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5179 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 5179 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5179 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 . 5179 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5179 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5179 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 . 5179 NH2 2 . SING N HN2 no N 2 . 5179 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5179 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 vav . . . 1 $SH3 . . . . . mM . . . . 5179 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5179 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.7 0.2 n/a 5179 1 temperature 298 1 K 5179 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 5179 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 5179 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 5179 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5179 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5179 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5179 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 5179 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5179 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 NH2 HN1 H 1 8.490 . . . . . . . . . . . 5179 1 2 . 1 1 2 2 ARG CA C 13 56.100 . . . . . . . . . . . 5179 1 3 . 1 1 2 2 ARG HA H 1 4.340 . . . . . . . . . . . 5179 1 4 . 1 1 2 2 ARG CB C 13 78.580 . . . . . . . . . . . 5179 1 5 . 1 1 2 2 ARG HB2 H 1 1.880 . . . . . . . . . . . 5179 1 6 . 1 1 2 2 ARG HB3 H 1 1.770 . . . . . . . . . . . 5179 1 7 . 1 1 2 2 ARG N N 15 122.500 . . . . . . . . . . . 5179 1 8 . 1 1 3 3 ALA CA C 13 53.100 . . . . . . . . . . . 5179 1 9 . 1 1 3 3 ALA HA H 1 4.250 . . . . . . . . . . . 5179 1 10 . 1 1 3 3 ALA CB C 13 66.780 . . . . . . . . . . . 5179 1 11 . 1 1 3 3 ALA HB1 H 1 1.420 . . . . . . . . . . . 5179 1 12 . 1 1 3 3 ALA HB2 H 1 1.420 . . . . . . . . . . . 5179 1 13 . 1 1 3 3 ALA HB3 H 1 1.420 . . . . . . . . . . . 5179 1 14 . 1 1 3 3 ALA N N 15 125.400 . . . . . . . . . . . 5179 1 15 . 1 1 3 3 ALA H H 1 8.460 . . . . . . . . . . . 5179 1 16 . 1 1 4 4 GLN CA C 13 56.200 . . . . . . . . . . . 5179 1 17 . 1 1 4 4 GLN HA H 1 4.290 . . . . . . . . . . . 5179 1 18 . 1 1 4 4 GLN CB C 13 77.080 . . . . . . . . . . . 5179 1 19 . 1 1 4 4 GLN HB2 H 1 2.110 . . . . . . . . . . . 5179 1 20 . 1 1 4 4 GLN HB3 H 1 2.000 . . . . . . . . . . . 5179 1 21 . 1 1 4 4 GLN N N 15 118.500 . . . . . . . . . . . 5179 1 22 . 1 1 4 4 GLN H H 1 8.460 . . . . . . . . . . . 5179 1 23 . 1 1 5 5 ASP CA C 13 54.500 . . . . . . . . . . . 5179 1 24 . 1 1 5 5 ASP HA H 1 4.580 . . . . . . . . . . . 5179 1 25 . 1 1 5 5 ASP CB C 13 89.080 . . . . . . . . . . . 5179 1 26 . 1 1 5 5 ASP HB2 H 1 2.700 . . . . . . . . . . . 5179 1 27 . 1 1 5 5 ASP HB3 H 1 2.700 . . . . . . . . . . . 5179 1 28 . 1 1 5 5 ASP N N 15 121.100 . . . . . . . . . . . 5179 1 29 . 1 1 5 5 ASP H H 1 8.240 . . . . . . . . . . . 5179 1 30 . 1 1 6 6 LYS CA C 13 56.500 . . . . . . . . . . . 5179 1 31 . 1 1 6 6 LYS HA H 1 4.280 . . . . . . . . . . . 5179 1 32 . 1 1 6 6 LYS CB C 13 80.680 . . . . . . . . . . . 5179 1 33 . 1 1 6 6 LYS HB2 H 1 1.850 . . . . . . . . . . . 5179 1 34 . 1 1 6 6 LYS HB3 H 1 1.770 . . . . . . . . . . . 5179 1 35 . 1 1 6 6 LYS N N 15 121.400 . . . . . . . . . . . 5179 1 36 . 1 1 6 6 LYS H H 1 8.160 . . . . . . . . . . . 5179 1 37 . 1 1 7 7 LYS CA C 13 56.500 . . . . . . . . . . . 5179 1 38 . 1 1 7 7 LYS CB C 13 80.680 . . . . . . . . . . . 5179 1 39 . 1 1 7 7 LYS N N 15 121.700 . . . . . . . . . . . 5179 1 40 . 1 1 7 7 LYS H H 1 8.300 . . . . . . . . . . . 5179 1 41 . 1 1 9 9 ASN CA C 13 53.300 . . . . . . . . . . . 5179 1 42 . 1 1 9 9 ASN HA H 1 4.690 . . . . . . . . . . . 5179 1 43 . 1 1 9 9 ASN CB C 13 86.580 . . . . . . . . . . . 5179 1 44 . 1 1 9 9 ASN HB2 H 1 2.820 . . . . . . . . . . . 5179 1 45 . 1 1 9 9 ASN HB3 H 1 2.820 . . . . . . . . . . . 5179 1 46 . 1 1 9 9 ASN ND2 N 15 112.600 . . . . . . . . . . . 5179 1 47 . 1 1 10 10 GLU CA C 13 56.800 . . . . . . . . . . . 5179 1 48 . 1 1 10 10 GLU HA H 1 4.290 . . . . . . . . . . . 5179 1 49 . 1 1 10 10 GLU CB C 13 77.980 . . . . . . . . . . . 5179 1 50 . 1 1 10 10 GLU HB2 H 1 2.080 . . . . . . . . . . . 5179 1 51 . 1 1 10 10 GLU HB3 H 1 1.950 . . . . . . . . . . . 5179 1 52 . 1 1 10 10 GLU N N 15 121.200 . . . . . . . . . . . 5179 1 53 . 1 1 10 10 GLU H H 1 8.430 . . . . . . . . . . . 5179 1 54 . 1 1 11 11 LEU CA C 13 55.400 . . . . . . . . . . . 5179 1 55 . 1 1 11 11 LEU HA H 1 4.340 . . . . . . . . . . . 5179 1 56 . 1 1 11 11 LEU CB C 13 90.280 . . . . . . . . . . . 5179 1 57 . 1 1 11 11 LEU HB2 H 1 1.690 . . . . . . . . . . . 5179 1 58 . 1 1 11 11 LEU HB3 H 1 1.590 . . . . . . . . . . . 5179 1 59 . 1 1 11 11 LEU CG C 13 74.780 . . . . . . . . . . . 5179 1 60 . 1 1 11 11 LEU HG H 1 1.630 . . . . . . . . . . . 5179 1 61 . 1 1 11 11 LEU CD1 C 13 72.880 . . . . . . . . . . . 5179 1 62 . 1 1 11 11 LEU HD11 H 1 0.890 . . . . . . . . . . . 5179 1 63 . 1 1 11 11 LEU HD12 H 1 0.890 . . . . . . . . . . . 5179 1 64 . 1 1 11 11 LEU HD13 H 1 0.890 . . . . . . . . . . . 5179 1 65 . 1 1 11 11 LEU CD2 C 13 71.180 . . . . . . . . . . . 5179 1 66 . 1 1 11 11 LEU HD21 H 1 0.840 . . . . . . . . . . . 5179 1 67 . 1 1 11 11 LEU HD22 H 1 0.840 . . . . . . . . . . . 5179 1 68 . 1 1 11 11 LEU HD23 H 1 0.840 . . . . . . . . . . . 5179 1 69 . 1 1 11 11 LEU N N 15 121.900 . . . . . . . . . . . 5179 1 70 . 1 1 11 11 LEU H H 1 8.250 . . . . . . . . . . . 5179 1 71 . 1 1 12 12 GLY CA C 13 92.980 . . . . . . . . . . . 5179 1 72 . 1 1 12 12 GLY HA2 H 1 3.910 . . . . . . . . . . . 5179 1 73 . 1 1 12 12 GLY HA3 H 1 3.910 . . . . . . . . . . . 5179 1 74 . 1 1 12 12 GLY N N 15 108.500 . . . . . . . . . . . 5179 1 75 . 1 1 12 12 GLY H H 1 8.240 . . . . . . . . . . . 5179 1 76 . 1 1 13 13 LEU CA C 13 53.000 . . . . . . . . . . . 5179 1 77 . 1 1 13 13 LEU HA H 1 4.580 . . . . . . . . . . . 5179 1 78 . 1 1 13 13 LEU CB C 13 89.180 . . . . . . . . . . . 5179 1 79 . 1 1 13 13 LEU HB2 H 1 1.530 . . . . . . . . . . . 5179 1 80 . 1 1 13 13 LEU HB3 H 1 1.450 . . . . . . . . . . . 5179 1 81 . 1 1 13 13 LEU CG C 13 75.280 . . . . . . . . . . . 5179 1 82 . 1 1 13 13 LEU HG H 1 1.620 . . . . . . . . . . . 5179 1 83 . 1 1 13 13 LEU CD1 C 13 70.580 . . . . . . . . . . . 5179 1 84 . 1 1 13 13 LEU HD11 H 1 0.830 . . . . . . . . . . . 5179 1 85 . 1 1 13 13 LEU HD12 H 1 0.830 . . . . . . . . . . . 5179 1 86 . 1 1 13 13 LEU HD13 H 1 0.830 . . . . . . . . . . . 5179 1 87 . 1 1 13 13 LEU CD2 C 13 73.480 . . . . . . . . . . . 5179 1 88 . 1 1 13 13 LEU HD21 H 1 0.700 . . . . . . . . . . . 5179 1 89 . 1 1 13 13 LEU HD22 H 1 0.700 . . . . . . . . . . . 5179 1 90 . 1 1 13 13 LEU HD23 H 1 0.700 . . . . . . . . . . . 5179 1 91 . 1 1 13 13 LEU N N 15 122.100 . . . . . . . . . . . 5179 1 92 . 1 1 13 13 LEU H H 1 8.030 . . . . . . . . . . . 5179 1 93 . 1 1 14 14 PRO CA C 13 63.000 . . . . . . . . . . . 5179 1 94 . 1 1 14 14 PRO HA H 1 4.520 . . . . . . . . . . . 5179 1 95 . 1 1 14 14 PRO CB C 13 80.180 . . . . . . . . . . . 5179 1 96 . 1 1 14 14 PRO HB2 H 1 2.330 . . . . . . . . . . . 5179 1 97 . 1 1 14 14 PRO HB3 H 1 1.910 . . . . . . . . . . . 5179 1 98 . 1 1 14 14 PRO CG C 13 75.180 . . . . . . . . . . . 5179 1 99 . 1 1 14 14 PRO HG2 H 1 1.970 . . . . . . . . . . . 5179 1 100 . 1 1 14 14 PRO HG3 H 1 1.970 . . . . . . . . . . . 5179 1 101 . 1 1 14 14 PRO CD C 13 98.180 . . . . . . . . . . . 5179 1 102 . 1 1 14 14 PRO HD2 H 1 3.820 . . . . . . . . . . . 5179 1 103 . 1 1 14 14 PRO HD3 H 1 3.550 . . . . . . . . . . . 5179 1 104 . 1 1 15 15 LYS CA C 13 55.800 . . . . . . . . . . . 5179 1 105 . 1 1 15 15 LYS HA H 1 5.040 . . . . . . . . . . . 5179 1 106 . 1 1 15 15 LYS CB C 13 82.680 . . . . . . . . . . . 5179 1 107 . 1 1 15 15 LYS HB2 H 1 1.910 . . . . . . . . . . . 5179 1 108 . 1 1 15 15 LYS HB3 H 1 1.630 . . . . . . . . . . . 5179 1 109 . 1 1 15 15 LYS CG C 13 73.880 . . . . . . . . . . . 5179 1 110 . 1 1 15 15 LYS HG2 H 1 1.700 . . . . . . . . . . . 5179 1 111 . 1 1 15 15 LYS HG3 H 1 1.360 . . . . . . . . . . . 5179 1 112 . 1 1 15 15 LYS CD C 13 77.480 . . . . . . . . . . . 5179 1 113 . 1 1 15 15 LYS HD2 H 1 1.660 . . . . . . . . . . . 5179 1 114 . 1 1 15 15 LYS HD3 H 1 1.660 . . . . . . . . . . . 5179 1 115 . 1 1 15 15 LYS CE C 13 89.580 . . . . . . . . . . . 5179 1 116 . 1 1 15 15 LYS HE2 H 1 2.990 . . . . . . . . . . . 5179 1 117 . 1 1 15 15 LYS HE3 H 1 2.990 . . . . . . . . . . . 5179 1 118 . 1 1 15 15 LYS N N 15 118.600 . . . . . . . . . . . 5179 1 119 . 1 1 15 15 LYS H H 1 8.300 . . . . . . . . . . . 5179 1 120 . 1 1 16 16 MET CA C 13 52.900 . . . . . . . . . . . 5179 1 121 . 1 1 16 16 MET HA H 1 5.210 . . . . . . . . . . . 5179 1 122 . 1 1 16 16 MET CB C 13 83.380 . . . . . . . . . . . 5179 1 123 . 1 1 16 16 MET HB2 H 1 1.880 . . . . . . . . . . . 5179 1 124 . 1 1 16 16 MET HB3 H 1 1.720 . . . . . . . . . . . 5179 1 125 . 1 1 16 16 MET CG C 13 81.180 . . . . . . . . . . . 5179 1 126 . 1 1 16 16 MET HG2 H 1 2.750 . . . . . . . . . . . 5179 1 127 . 1 1 16 16 MET HG3 H 1 2.470 . . . . . . . . . . . 5179 1 128 . 1 1 16 16 MET CE C 13 66.680 . . . . . . . . . . . 5179 1 129 . 1 1 16 16 MET HE1 H 1 2.090 . . . . . . . . . . . 5179 1 130 . 1 1 16 16 MET HE2 H 1 2.090 . . . . . . . . . . . 5179 1 131 . 1 1 16 16 MET HE3 H 1 2.090 . . . . . . . . . . . 5179 1 132 . 1 1 16 16 MET N N 15 119.000 . . . . . . . . . . . 5179 1 133 . 1 1 16 16 MET H H 1 9.080 . . . . . . . . . . . 5179 1 134 . 1 1 17 17 GLU CA C 13 54.000 . . . . . . . . . . . 5179 1 135 . 1 1 17 17 GLU HA H 1 5.100 . . . . . . . . . . . 5179 1 136 . 1 1 17 17 GLU CB C 13 81.480 . . . . . . . . . . . 5179 1 137 . 1 1 17 17 GLU HB2 H 1 2.010 . . . . . . . . . . . 5179 1 138 . 1 1 17 17 GLU HB3 H 1 1.860 . . . . . . . . . . . 5179 1 139 . 1 1 17 17 GLU CG C 13 84.480 . . . . . . . . . . . 5179 1 140 . 1 1 17 17 GLU HG2 H 1 2.040 . . . . . . . . . . . 5179 1 141 . 1 1 17 17 GLU HG3 H 1 2.000 . . . . . . . . . . . 5179 1 142 . 1 1 17 17 GLU N N 15 122.800 . . . . . . . . . . . 5179 1 143 . 1 1 17 17 GLU H H 1 9.540 . . . . . . . . . . . 5179 1 144 . 1 1 18 18 VAL CA C 13 63.200 . . . . . . . . . . . 5179 1 145 . 1 1 18 18 VAL HA H 1 3.970 . . . . . . . . . . . 5179 1 146 . 1 1 18 18 VAL CB C 13 79.980 . . . . . . . . . . . 5179 1 147 . 1 1 18 18 VAL HB H 1 2.200 . . . . . . . . . . . 5179 1 148 . 1 1 18 18 VAL CG2 C 13 71.180 . . . . . . . . . . . 5179 1 149 . 1 1 18 18 VAL HG21 H 1 0.540 . . . . . . . . . . . 5179 1 150 . 1 1 18 18 VAL HG22 H 1 0.540 . . . . . . . . . . . 5179 1 151 . 1 1 18 18 VAL HG23 H 1 0.540 . . . . . . . . . . . 5179 1 152 . 1 1 18 18 VAL CG1 C 13 71.980 . . . . . . . . . . . 5179 1 153 . 1 1 18 18 VAL HG11 H 1 0.840 . . . . . . . . . . . 5179 1 154 . 1 1 18 18 VAL HG12 H 1 0.840 . . . . . . . . . . . 5179 1 155 . 1 1 18 18 VAL HG13 H 1 0.840 . . . . . . . . . . . 5179 1 156 . 1 1 18 18 VAL N N 15 126.100 . . . . . . . . . . . 5179 1 157 . 1 1 18 18 VAL H H 1 8.920 . . . . . . . . . . . 5179 1 158 . 1 1 19 19 PHE CA C 13 56.700 . . . . . . . . . . . 5179 1 159 . 1 1 19 19 PHE HA H 1 5.060 . . . . . . . . . . . 5179 1 160 . 1 1 19 19 PHE CB C 13 88.680 . . . . . . . . . . . 5179 1 161 . 1 1 19 19 PHE HB2 H 1 3.200 . . . . . . . . . . . 5179 1 162 . 1 1 19 19 PHE HB3 H 1 2.560 . . . . . . . . . . . 5179 1 163 . 1 1 19 19 PHE CD1 C 13 83.920 . . . . . . . . . . . 5179 1 164 . 1 1 19 19 PHE HD1 H 1 6.910 . . . . . . . . . . . 5179 1 165 . 1 1 19 19 PHE CE1 C 13 83.720 . . . . . . . . . . . 5179 1 166 . 1 1 19 19 PHE HE1 H 1 7.200 . . . . . . . . . . . 5179 1 167 . 1 1 19 19 PHE HZ H 1 7.320 . . . . . . . . . . . 5179 1 168 . 1 1 19 19 PHE CE2 C 13 83.720 . . . . . . . . . . . 5179 1 169 . 1 1 19 19 PHE HE2 H 1 7.200 . . . . . . . . . . . 5179 1 170 . 1 1 19 19 PHE CD2 C 13 83.920 . . . . . . . . . . . 5179 1 171 . 1 1 19 19 PHE HD2 H 1 6.910 . . . . . . . . . . . 5179 1 172 . 1 1 19 19 PHE N N 15 126.800 . . . . . . . . . . . 5179 1 173 . 1 1 19 19 PHE H H 1 8.800 . . . . . . . . . . . 5179 1 174 . 1 1 20 20 GLN CA C 13 54.500 . . . . . . . . . . . 5179 1 175 . 1 1 20 20 GLN HA H 1 4.410 . . . . . . . . . . . 5179 1 176 . 1 1 20 20 GLN CB C 13 79.680 . . . . . . . . . . . 5179 1 177 . 1 1 20 20 GLN HB2 H 1 1.590 . . . . . . . . . . . 5179 1 178 . 1 1 20 20 GLN HB3 H 1 1.500 . . . . . . . . . . . 5179 1 179 . 1 1 20 20 GLN CG C 13 80.980 . . . . . . . . . . . 5179 1 180 . 1 1 20 20 GLN HG2 H 1 2.310 . . . . . . . . . . . 5179 1 181 . 1 1 20 20 GLN HG3 H 1 2.210 . . . . . . . . . . . 5179 1 182 . 1 1 20 20 GLN N N 15 123.300 . . . . . . . . . . . 5179 1 183 . 1 1 20 20 GLN H H 1 7.200 . . . . . . . . . . . 5179 1 184 . 1 1 20 20 GLN NE2 N 15 109.900 . . . . . . . . . . . 5179 1 185 . 1 1 21 21 GLU CA C 13 56.100 . . . . . . . . . . . 5179 1 186 . 1 1 21 21 GLU HA H 1 3.920 . . . . . . . . . . . 5179 1 187 . 1 1 21 21 GLU CB C 13 77.580 . . . . . . . . . . . 5179 1 188 . 1 1 21 21 GLU HB2 H 1 2.000 . . . . . . . . . . . 5179 1 189 . 1 1 21 21 GLU HB3 H 1 2.000 . . . . . . . . . . . 5179 1 190 . 1 1 21 21 GLU CG C 13 82.880 . . . . . . . . . . . 5179 1 191 . 1 1 21 21 GLU HG2 H 1 2.150 . . . . . . . . . . . 5179 1 192 . 1 1 21 21 GLU HG3 H 1 2.150 . . . . . . . . . . . 5179 1 193 . 1 1 21 21 GLU N N 15 120.600 . . . . . . . . . . . 5179 1 194 . 1 1 21 21 GLU H H 1 8.710 . . . . . . . . . . . 5179 1 195 . 1 1 22 22 TYR CA C 13 58.500 . . . . . . . . . . . 5179 1 196 . 1 1 22 22 TYR HA H 1 4.670 . . . . . . . . . . . 5179 1 197 . 1 1 22 22 TYR CB C 13 89.580 . . . . . . . . . . . 5179 1 198 . 1 1 22 22 TYR HB2 H 1 3.090 . . . . . . . . . . . 5179 1 199 . 1 1 22 22 TYR HB3 H 1 2.830 . . . . . . . . . . . 5179 1 200 . 1 1 22 22 TYR HD1 H 1 7.090 . . . . . . . . . . . 5179 1 201 . 1 1 22 22 TYR HE1 H 1 7.260 . . . . . . . . . . . 5179 1 202 . 1 1 22 22 TYR HE2 H 1 7.260 . . . . . . . . . . . 5179 1 203 . 1 1 22 22 TYR HD2 H 1 7.090 . . . . . . . . . . . 5179 1 204 . 1 1 22 22 TYR N N 15 119.000 . . . . . . . . . . . 5179 1 205 . 1 1 22 22 TYR H H 1 8.500 . . . . . . . . . . . 5179 1 206 . 1 1 23 23 TYR CA C 13 54.500 . . . . . . . . . . . 5179 1 207 . 1 1 23 23 TYR HA H 1 4.720 . . . . . . . . . . . 5179 1 208 . 1 1 23 23 TYR CB C 13 85.180 . . . . . . . . . . . 5179 1 209 . 1 1 23 23 TYR HB2 H 1 3.220 . . . . . . . . . . . 5179 1 210 . 1 1 23 23 TYR HB3 H 1 2.790 . . . . . . . . . . . 5179 1 211 . 1 1 23 23 TYR CD1 C 13 84.820 . . . . . . . . . . . 5179 1 212 . 1 1 23 23 TYR HD1 H 1 6.980 . . . . . . . . . . . 5179 1 213 . 1 1 23 23 TYR CE1 C 13 70.120 . . . . . . . . . . . 5179 1 214 . 1 1 23 23 TYR HE1 H 1 6.750 . . . . . . . . . . . 5179 1 215 . 1 1 23 23 TYR CE2 C 13 70.120 . . . . . . . . . . . 5179 1 216 . 1 1 23 23 TYR HE2 H 1 6.750 . . . . . . . . . . . 5179 1 217 . 1 1 23 23 TYR CD2 C 13 84.820 . . . . . . . . . . . 5179 1 218 . 1 1 23 23 TYR HD2 H 1 6.980 . . . . . . . . . . . 5179 1 219 . 1 1 23 23 TYR N N 15 126.100 . . . . . . . . . . . 5179 1 220 . 1 1 23 23 TYR H H 1 8.800 . . . . . . . . . . . 5179 1 221 . 1 1 24 24 GLY CA C 13 92.180 . . . . . . . . . . . 5179 1 222 . 1 1 24 24 GLY HA2 H 1 2.410 . . . . . . . . . . . 5179 1 223 . 1 1 24 24 GLY HA3 H 1 2.410 . . . . . . . . . . . 5179 1 224 . 1 1 24 24 GLY N N 15 102.500 . . . . . . . . . . . 5179 1 225 . 1 1 24 24 GLY H H 1 4.400 . . . . . . . . . . . 5179 1 226 . 1 1 25 25 ILE CA C 13 57.000 . . . . . . . . . . . 5179 1 227 . 1 1 25 25 ILE HA H 1 4.260 . . . . . . . . . . . 5179 1 228 . 1 1 25 25 ILE CB C 13 87.680 . . . . . . . . . . . 5179 1 229 . 1 1 25 25 ILE HB H 1 1.680 . . . . . . . . . . . 5179 1 230 . 1 1 25 25 ILE CG1 C 13 74.380 . . . . . . . . . . . 5179 1 231 . 1 1 25 25 ILE HG12 H 1 1.270 . . . . . . . . . . . 5179 1 232 . 1 1 25 25 ILE HG13 H 1 0.990 . . . . . . . . . . . 5179 1 233 . 1 1 25 25 ILE CD1 C 13 59.780 . . . . . . . . . . . 5179 1 234 . 1 1 25 25 ILE HD11 H 1 0.790 . . . . . . . . . . . 5179 1 235 . 1 1 25 25 ILE HD12 H 1 0.790 . . . . . . . . . . . 5179 1 236 . 1 1 25 25 ILE HD13 H 1 0.790 . . . . . . . . . . . 5179 1 237 . 1 1 25 25 ILE CG2 C 13 64.480 . . . . . . . . . . . 5179 1 238 . 1 1 25 25 ILE HG21 H 1 0.900 . . . . . . . . . . . 5179 1 239 . 1 1 25 25 ILE HG22 H 1 0.900 . . . . . . . . . . . 5179 1 240 . 1 1 25 25 ILE HG23 H 1 0.900 . . . . . . . . . . . 5179 1 241 . 1 1 25 25 ILE N N 15 117.600 . . . . . . . . . . . 5179 1 242 . 1 1 25 25 ILE H H 1 6.450 . . . . . . . . . . . 5179 1 243 . 1 1 26 26 PRO CA C 13 62.400 . . . . . . . . . . . 5179 1 244 . 1 1 26 26 PRO HA H 1 5.140 . . . . . . . . . . . 5179 1 245 . 1 1 26 26 PRO CB C 13 81.080 . . . . . . . . . . . 5179 1 246 . 1 1 26 26 PRO HB2 H 1 2.620 . . . . . . . . . . . 5179 1 247 . 1 1 26 26 PRO HB3 H 1 2.400 . . . . . . . . . . . 5179 1 248 . 1 1 26 26 PRO CG C 13 72.580 . . . . . . . . . . . 5179 1 249 . 1 1 26 26 PRO HG2 H 1 2.210 . . . . . . . . . . . 5179 1 250 . 1 1 26 26 PRO HG3 H 1 2.210 . . . . . . . . . . . 5179 1 251 . 1 1 26 26 PRO CD C 13 98.280 . . . . . . . . . . . 5179 1 252 . 1 1 26 26 PRO HD2 H 1 3.870 . . . . . . . . . . . 5179 1 253 . 1 1 26 26 PRO HD3 H 1 3.670 . . . . . . . . . . . 5179 1 254 . 1 1 27 27 PRO CA C 13 61.300 . . . . . . . . . . . 5179 1 255 . 1 1 27 27 PRO HA H 1 4.700 . . . . . . . . . . . 5179 1 256 . 1 1 27 27 PRO CB C 13 78.080 . . . . . . . . . . . 5179 1 257 . 1 1 27 27 PRO HB2 H 1 2.300 . . . . . . . . . . . 5179 1 258 . 1 1 27 27 PRO HB3 H 1 1.910 . . . . . . . . . . . 5179 1 259 . 1 1 27 27 PRO CG C 13 74.680 . . . . . . . . . . . 5179 1 260 . 1 1 27 27 PRO HG2 H 1 2.130 . . . . . . . . . . . 5179 1 261 . 1 1 27 27 PRO HG3 H 1 2.040 . . . . . . . . . . . 5179 1 262 . 1 1 27 27 PRO CD C 13 98.080 . . . . . . . . . . . 5179 1 263 . 1 1 27 27 PRO HD2 H 1 3.800 . . . . . . . . . . . 5179 1 264 . 1 1 27 27 PRO HD3 H 1 3.800 . . . . . . . . . . . 5179 1 265 . 1 1 28 28 PRO CA C 13 59.900 . . . . . . . . . . . 5179 1 266 . 1 1 28 28 PRO HA H 1 2.370 . . . . . . . . . . . 5179 1 267 . 1 1 28 28 PRO CB C 13 77.680 . . . . . . . . . . . 5179 1 268 . 1 1 28 28 PRO HB2 H 1 1.420 . . . . . . . . . . . 5179 1 269 . 1 1 28 28 PRO HB3 H 1 1.290 . . . . . . . . . . . 5179 1 270 . 1 1 28 28 PRO CG C 13 75.380 . . . . . . . . . . . 5179 1 271 . 1 1 28 28 PRO HG2 H 1 2.110 . . . . . . . . . . . 5179 1 272 . 1 1 28 28 PRO HG3 H 1 2.110 . . . . . . . . . . . 5179 1 273 . 1 1 28 28 PRO CD C 13 97.580 . . . . . . . . . . . 5179 1 274 . 1 1 28 28 PRO HD2 H 1 4.120 . . . . . . . . . . . 5179 1 275 . 1 1 28 28 PRO HD3 H 1 3.680 . . . . . . . . . . . 5179 1 276 . 1 1 29 29 PRO CA C 13 62.500 . . . . . . . . . . . 5179 1 277 . 1 1 29 29 PRO HA H 1 4.030 . . . . . . . . . . . 5179 1 278 . 1 1 29 29 PRO CB C 13 79.380 . . . . . . . . . . . 5179 1 279 . 1 1 29 29 PRO HB2 H 1 2.010 . . . . . . . . . . . 5179 1 280 . 1 1 29 29 PRO HB3 H 1 1.150 . . . . . . . . . . . 5179 1 281 . 1 1 29 29 PRO CG C 13 75.280 . . . . . . . . . . . 5179 1 282 . 1 1 29 29 PRO HG2 H 1 1.600 . . . . . . . . . . . 5179 1 283 . 1 1 29 29 PRO HG3 H 1 1.390 . . . . . . . . . . . 5179 1 284 . 1 1 29 29 PRO CD C 13 96.780 . . . . . . . . . . . 5179 1 285 . 1 1 29 29 PRO HD2 H 1 2.220 . . . . . . . . . . . 5179 1 286 . 1 1 29 29 PRO HD3 H 1 1.680 . . . . . . . . . . . 5179 1 287 . 1 1 30 30 GLY CA C 13 94.480 . . . . . . . . . . . 5179 1 288 . 1 1 30 30 GLY HA2 H 1 3.650 . . . . . . . . . . . 5179 1 289 . 1 1 30 30 GLY HA3 H 1 3.650 . . . . . . . . . . . 5179 1 290 . 1 1 30 30 GLY N N 15 110.000 . . . . . . . . . . . 5179 1 291 . 1 1 30 30 GLY H H 1 8.290 . . . . . . . . . . . 5179 1 292 . 1 1 31 31 ALA CA C 13 52.800 . . . . . . . . . . . 5179 1 293 . 1 1 31 31 ALA HA H 1 3.960 . . . . . . . . . . . 5179 1 294 . 1 1 31 31 ALA CB C 13 66.080 . . . . . . . . . . . 5179 1 295 . 1 1 31 31 ALA HB1 H 1 0.910 . . . . . . . . . . . 5179 1 296 . 1 1 31 31 ALA HB2 H 1 0.910 . . . . . . . . . . . 5179 1 297 . 1 1 31 31 ALA HB3 H 1 0.910 . . . . . . . . . . . 5179 1 298 . 1 1 31 31 ALA N N 15 120.000 . . . . . . . . . . . 5179 1 299 . 1 1 31 31 ALA H H 1 7.720 . . . . . . . . . . . 5179 1 300 . 1 1 32 32 PHE CA C 13 56.900 . . . . . . . . . . . 5179 1 301 . 1 1 32 32 PHE HA H 1 4.000 . . . . . . . . . . . 5179 1 302 . 1 1 32 32 PHE CB C 13 84.380 . . . . . . . . . . . 5179 1 303 . 1 1 32 32 PHE HB2 H 1 2.070 . . . . . . . . . . . 5179 1 304 . 1 1 32 32 PHE HB3 H 1 1.270 . . . . . . . . . . . 5179 1 305 . 1 1 32 32 PHE CD1 C 13 82.620 . . . . . . . . . . . 5179 1 306 . 1 1 32 32 PHE HD1 H 1 6.130 . . . . . . . . . . . 5179 1 307 . 1 1 32 32 PHE CE1 C 13 82.620 . . . . . . . . . . . 5179 1 308 . 1 1 32 32 PHE HE1 H 1 6.910 . . . . . . . . . . . 5179 1 309 . 1 1 32 32 PHE CZ C 13 82.020 . . . . . . . . . . . 5179 1 310 . 1 1 32 32 PHE HZ H 1 6.910 . . . . . . . . . . . 5179 1 311 . 1 1 32 32 PHE CE2 C 13 82.620 . . . . . . . . . . . 5179 1 312 . 1 1 32 32 PHE HE2 H 1 6.910 . . . . . . . . . . . 5179 1 313 . 1 1 32 32 PHE CD2 C 13 82.620 . . . . . . . . . . . 5179 1 314 . 1 1 32 32 PHE HD2 H 1 6.130 . . . . . . . . . . . 5179 1 315 . 1 1 32 32 PHE N N 15 117.200 . . . . . . . . . . . 5179 1 316 . 1 1 32 32 PHE H H 1 7.450 . . . . . . . . . . . 5179 1 317 . 1 1 33 33 GLY CA C 13 92.680 . . . . . . . . . . . 5179 1 318 . 1 1 33 33 GLY HA2 H 1 4.270 . . . . . . . . . . . 5179 1 319 . 1 1 33 33 GLY HA3 H 1 3.880 . . . . . . . . . . . 5179 1 320 . 1 1 33 33 GLY N N 15 104.300 . . . . . . . . . . . 5179 1 321 . 1 1 33 33 GLY H H 1 6.600 . . . . . . . . . . . 5179 1 322 . 1 1 34 34 GLY CA C 13 92.880 . . . . . . . . . . . 5179 1 323 . 1 1 34 34 GLY HA2 H 1 4.330 . . . . . . . . . . . 5179 1 324 . 1 1 34 34 GLY HA3 H 1 3.950 . . . . . . . . . . . 5179 1 325 . 1 1 34 34 GLY N N 15 107.800 . . . . . . . . . . . 5179 1 326 . 1 1 34 34 GLY H H 1 8.570 . . . . . . . . . . . 5179 1 327 . 1 1 35 35 PHE CA C 13 56.200 . . . . . . . . . . . 5179 1 328 . 1 1 35 35 PHE HA H 1 5.810 . . . . . . . . . . . 5179 1 329 . 1 1 35 35 PHE CB C 13 88.780 . . . . . . . . . . . 5179 1 330 . 1 1 35 35 PHE HB2 H 1 3.900 . . . . . . . . . . . 5179 1 331 . 1 1 35 35 PHE HB3 H 1 3.160 . . . . . . . . . . . 5179 1 332 . 1 1 35 35 PHE CD1 C 13 84.220 . . . . . . . . . . . 5179 1 333 . 1 1 35 35 PHE HD1 H 1 7.180 . . . . . . . . . . . 5179 1 334 . 1 1 35 35 PHE CE1 C 13 70.420 . . . . . . . . . . . 5179 1 335 . 1 1 35 35 PHE HE1 H 1 7.030 . . . . . . . . . . . 5179 1 336 . 1 1 35 35 PHE CZ C 13 71.420 . . . . . . . . . . . 5179 1 337 . 1 1 35 35 PHE HZ H 1 7.800 . . . . . . . . . . . 5179 1 338 . 1 1 35 35 PHE CE2 C 13 70.420 . . . . . . . . . . . 5179 1 339 . 1 1 35 35 PHE HE2 H 1 7.030 . . . . . . . . . . . 5179 1 340 . 1 1 35 35 PHE CD2 C 13 84.220 . . . . . . . . . . . 5179 1 341 . 1 1 35 35 PHE HD2 H 1 7.180 . . . . . . . . . . . 5179 1 342 . 1 1 35 35 PHE N N 15 117.700 . . . . . . . . . . . 5179 1 343 . 1 1 35 35 PHE H H 1 7.940 . . . . . . . . . . . 5179 1 344 . 1 1 36 36 LEU CA C 13 52.600 . . . . . . . . . . . 5179 1 345 . 1 1 36 36 LEU HA H 1 4.570 . . . . . . . . . . . 5179 1 346 . 1 1 36 36 LEU CB C 13 93.180 . . . . . . . . . . . 5179 1 347 . 1 1 36 36 LEU HB2 H 1 1.950 . . . . . . . . . . . 5179 1 348 . 1 1 36 36 LEU HB3 H 1 0.930 . . . . . . . . . . . 5179 1 349 . 1 1 36 36 LEU CG C 13 73.880 . . . . . . . . . . . 5179 1 350 . 1 1 36 36 LEU HG H 1 1.380 . . . . . . . . . . . 5179 1 351 . 1 1 36 36 LEU CD1 C 13 73.880 . . . . . . . . . . . 5179 1 352 . 1 1 36 36 LEU HD11 H 1 0.700 . . . . . . . . . . . 5179 1 353 . 1 1 36 36 LEU HD12 H 1 0.700 . . . . . . . . . . . 5179 1 354 . 1 1 36 36 LEU HD13 H 1 0.700 . . . . . . . . . . . 5179 1 355 . 1 1 36 36 LEU CD2 C 13 71.980 . . . . . . . . . . . 5179 1 356 . 1 1 36 36 LEU HD21 H 1 0.830 . . . . . . . . . . . 5179 1 357 . 1 1 36 36 LEU HD22 H 1 0.830 . . . . . . . . . . . 5179 1 358 . 1 1 36 36 LEU HD23 H 1 0.830 . . . . . . . . . . . 5179 1 359 . 1 1 36 36 LEU N N 15 125.600 . . . . . . . . . . . 5179 1 360 . 1 1 36 36 LEU H H 1 9.070 . . . . . . . . . . . 5179 1 361 . 1 1 37 37 ARG CA C 13 57.000 . . . . . . . . . . . 5179 1 362 . 1 1 37 37 ARG HA H 1 4.590 . . . . . . . . . . . 5179 1 363 . 1 1 37 37 ARG CB C 13 78.280 . . . . . . . . . . . 5179 1 364 . 1 1 37 37 ARG HB2 H 1 1.870 . . . . . . . . . . . 5179 1 365 . 1 1 37 37 ARG HB3 H 1 1.870 . . . . . . . . . . . 5179 1 366 . 1 1 37 37 ARG CG C 13 76.580 . . . . . . . . . . . 5179 1 367 . 1 1 37 37 ARG HG2 H 1 1.890 . . . . . . . . . . . 5179 1 368 . 1 1 37 37 ARG HG3 H 1 1.580 . . . . . . . . . . . 5179 1 369 . 1 1 37 37 ARG CD C 13 91.280 . . . . . . . . . . . 5179 1 370 . 1 1 37 37 ARG HD2 H 1 3.340 . . . . . . . . . . . 5179 1 371 . 1 1 37 37 ARG HD3 H 1 3.340 . . . . . . . . . . . 5179 1 372 . 1 1 37 37 ARG N N 15 124.700 . . . . . . . . . . . 5179 1 373 . 1 1 37 37 ARG H H 1 8.430 . . . . . . . . . . . 5179 1 374 . 1 1 38 38 LEU CA C 13 53.800 . . . . . . . . . . . 5179 1 375 . 1 1 38 38 LEU HA H 1 4.510 . . . . . . . . . . . 5179 1 376 . 1 1 38 38 LEU CB C 13 92.980 . . . . . . . . . . . 5179 1 377 . 1 1 38 38 LEU HB2 H 1 1.840 . . . . . . . . . . . 5179 1 378 . 1 1 38 38 LEU HB3 H 1 1.490 . . . . . . . . . . . 5179 1 379 . 1 1 38 38 LEU CG C 13 73.080 . . . . . . . . . . . 5179 1 380 . 1 1 38 38 LEU HG H 1 2.030 . . . . . . . . . . . 5179 1 381 . 1 1 38 38 LEU CD1 C 13 70.180 . . . . . . . . . . . 5179 1 382 . 1 1 38 38 LEU HD11 H 1 0.360 . . . . . . . . . . . 5179 1 383 . 1 1 38 38 LEU HD12 H 1 0.360 . . . . . . . . . . . 5179 1 384 . 1 1 38 38 LEU HD13 H 1 0.360 . . . . . . . . . . . 5179 1 385 . 1 1 38 38 LEU CD2 C 13 72.980 . . . . . . . . . . . 5179 1 386 . 1 1 38 38 LEU HD21 H 1 0.480 . . . . . . . . . . . 5179 1 387 . 1 1 38 38 LEU HD22 H 1 0.480 . . . . . . . . . . . 5179 1 388 . 1 1 38 38 LEU HD23 H 1 0.480 . . . . . . . . . . . 5179 1 389 . 1 1 38 38 LEU N N 15 125.200 . . . . . . . . . . . 5179 1 390 . 1 1 38 38 LEU H H 1 9.330 . . . . . . . . . . . 5179 1 391 . 1 1 39 39 ASN CA C 13 97.680 . . . . . . . . . . . 5179 1 392 . 1 1 39 39 ASN HA H 1 5.260 . . . . . . . . . . . 5179 1 393 . 1 1 39 39 ASN CB C 13 87.580 . . . . . . . . . . . 5179 1 394 . 1 1 39 39 ASN HB2 H 1 2.810 . . . . . . . . . . . 5179 1 395 . 1 1 39 39 ASN HB3 H 1 2.570 . . . . . . . . . . . 5179 1 396 . 1 1 39 39 ASN N N 15 121.000 . . . . . . . . . . . 5179 1 397 . 1 1 39 39 ASN H H 1 8.590 . . . . . . . . . . . 5179 1 398 . 1 1 39 39 ASN ND2 N 15 116.900 . . . . . . . . . . . 5179 1 399 . 1 1 40 40 PRO CA C 13 64.300 . . . . . . . . . . . 5179 1 400 . 1 1 40 40 PRO HA H 1 3.640 . . . . . . . . . . . 5179 1 401 . 1 1 40 40 PRO CB C 13 79.080 . . . . . . . . . . . 5179 1 402 . 1 1 40 40 PRO HB2 H 1 2.130 . . . . . . . . . . . 5179 1 403 . 1 1 40 40 PRO HB3 H 1 1.920 . . . . . . . . . . . 5179 1 404 . 1 1 40 40 PRO CG C 13 76.180 . . . . . . . . . . . 5179 1 405 . 1 1 40 40 PRO HG2 H 1 2.320 . . . . . . . . . . . 5179 1 406 . 1 1 40 40 PRO HG3 H 1 1.630 . . . . . . . . . . . 5179 1 407 . 1 1 40 40 PRO CD C 13 98.380 . . . . . . . . . . . 5179 1 408 . 1 1 40 40 PRO HD2 H 1 3.740 . . . . . . . . . . . 5179 1 409 . 1 1 40 40 PRO HD3 H 1 3.630 . . . . . . . . . . . 5179 1 410 . 1 1 41 41 GLY CA C 13 92.580 . . . . . . . . . . . 5179 1 411 . 1 1 41 41 GLY HA2 H 1 4.480 . . . . . . . . . . . 5179 1 412 . 1 1 41 41 GLY HA3 H 1 3.690 . . . . . . . . . . . 5179 1 413 . 1 1 41 41 GLY N N 15 113.600 . . . . . . . . . . . 5179 1 414 . 1 1 41 41 GLY H H 1 8.790 . . . . . . . . . . . 5179 1 415 . 1 1 42 42 ASP CA C 13 55.600 . . . . . . . . . . . 5179 1 416 . 1 1 42 42 ASP HA H 1 4.420 . . . . . . . . . . . 5179 1 417 . 1 1 42 42 ASP CB C 13 88.880 . . . . . . . . . . . 5179 1 418 . 1 1 42 42 ASP HB2 H 1 2.680 . . . . . . . . . . . 5179 1 419 . 1 1 42 42 ASP HB3 H 1 2.680 . . . . . . . . . . . 5179 1 420 . 1 1 42 42 ASP N N 15 122.200 . . . . . . . . . . . 5179 1 421 . 1 1 42 42 ASP H H 1 8.140 . . . . . . . . . . . 5179 1 422 . 1 1 43 43 ILE CA C 13 58.700 . . . . . . . . . . . 5179 1 423 . 1 1 43 43 ILE HA H 1 4.780 . . . . . . . . . . . 5179 1 424 . 1 1 43 43 ILE CB C 13 84.880 . . . . . . . . . . . 5179 1 425 . 1 1 43 43 ILE HB H 1 1.720 . . . . . . . . . . . 5179 1 426 . 1 1 43 43 ILE CG1 C 13 74.780 . . . . . . . . . . . 5179 1 427 . 1 1 43 43 ILE HG12 H 1 1.220 . . . . . . . . . . . 5179 1 428 . 1 1 43 43 ILE HG13 H 1 1.030 . . . . . . . . . . . 5179 1 429 . 1 1 43 43 ILE CD1 C 13 58.880 . . . . . . . . . . . 5179 1 430 . 1 1 43 43 ILE HD11 H 1 0.300 . . . . . . . . . . . 5179 1 431 . 1 1 43 43 ILE HD12 H 1 0.300 . . . . . . . . . . . 5179 1 432 . 1 1 43 43 ILE HD13 H 1 0.300 . . . . . . . . . . . 5179 1 433 . 1 1 43 43 ILE CG2 C 13 65.480 . . . . . . . . . . . 5179 1 434 . 1 1 43 43 ILE HG21 H 1 0.570 . . . . . . . . . . . 5179 1 435 . 1 1 43 43 ILE HG22 H 1 0.570 . . . . . . . . . . . 5179 1 436 . 1 1 43 43 ILE HG23 H 1 0.570 . . . . . . . . . . . 5179 1 437 . 1 1 43 43 ILE N N 15 120.600 . . . . . . . . . . . 5179 1 438 . 1 1 43 43 ILE H H 1 8.500 . . . . . . . . . . . 5179 1 439 . 1 1 44 44 VAL CA C 13 59.600 . . . . . . . . . . . 5179 1 440 . 1 1 44 44 VAL HA H 1 4.880 . . . . . . . . . . . 5179 1 441 . 1 1 44 44 VAL CB C 13 83.080 . . . . . . . . . . . 5179 1 442 . 1 1 44 44 VAL HB H 1 1.520 . . . . . . . . . . . 5179 1 443 . 1 1 44 44 VAL CG2 C 13 68.880 . . . . . . . . . . . 5179 1 444 . 1 1 44 44 VAL HG21 H 1 0.550 . . . . . . . . . . . 5179 1 445 . 1 1 44 44 VAL HG22 H 1 0.550 . . . . . . . . . . . 5179 1 446 . 1 1 44 44 VAL HG23 H 1 0.550 . . . . . . . . . . . 5179 1 447 . 1 1 44 44 VAL CG1 C 13 69.380 . . . . . . . . . . . 5179 1 448 . 1 1 44 44 VAL HG11 H 1 0.410 . . . . . . . . . . . 5179 1 449 . 1 1 44 44 VAL HG12 H 1 0.410 . . . . . . . . . . . 5179 1 450 . 1 1 44 44 VAL HG13 H 1 0.410 . . . . . . . . . . . 5179 1 451 . 1 1 44 44 VAL N N 15 128.400 . . . . . . . . . . . 5179 1 452 . 1 1 44 44 VAL H H 1 9.360 . . . . . . . . . . . 5179 1 453 . 1 1 45 45 GLU CA C 13 54.000 . . . . . . . . . . . 5179 1 454 . 1 1 45 45 GLU HA H 1 4.820 . . . . . . . . . . . 5179 1 455 . 1 1 45 45 GLU CB C 13 79.380 . . . . . . . . . . . 5179 1 456 . 1 1 45 45 GLU HB2 H 1 1.950 . . . . . . . . . . . 5179 1 457 . 1 1 45 45 GLU HB3 H 1 1.840 . . . . . . . . . . . 5179 1 458 . 1 1 45 45 GLU CG C 13 84.480 . . . . . . . . . . . 5179 1 459 . 1 1 45 45 GLU HG2 H 1 2.110 . . . . . . . . . . . 5179 1 460 . 1 1 45 45 GLU HG3 H 1 2.110 . . . . . . . . . . . 5179 1 461 . 1 1 45 45 GLU N N 15 125.800 . . . . . . . . . . . 5179 1 462 . 1 1 45 45 GLU H H 1 8.980 . . . . . . . . . . . 5179 1 463 . 1 1 46 46 LEU CA C 13 55.600 . . . . . . . . . . . 5179 1 464 . 1 1 46 46 LEU HA H 1 4.460 . . . . . . . . . . . 5179 1 465 . 1 1 46 46 LEU CB C 13 90.280 . . . . . . . . . . . 5179 1 466 . 1 1 46 46 LEU HB2 H 1 1.640 . . . . . . . . . . . 5179 1 467 . 1 1 46 46 LEU HB3 H 1 1.120 . . . . . . . . . . . 5179 1 468 . 1 1 46 46 LEU CG C 13 73.880 . . . . . . . . . . . 5179 1 469 . 1 1 46 46 LEU HG H 1 1.600 . . . . . . . . . . . 5179 1 470 . 1 1 46 46 LEU CD1 C 13 72.180 . . . . . . . . . . . 5179 1 471 . 1 1 46 46 LEU HD11 H 1 0.830 . . . . . . . . . . . 5179 1 472 . 1 1 46 46 LEU HD12 H 1 0.830 . . . . . . . . . . . 5179 1 473 . 1 1 46 46 LEU HD13 H 1 0.830 . . . . . . . . . . . 5179 1 474 . 1 1 46 46 LEU CD2 C 13 73.280 . . . . . . . . . . . 5179 1 475 . 1 1 46 46 LEU HD21 H 1 0.470 . . . . . . . . . . . 5179 1 476 . 1 1 46 46 LEU HD22 H 1 0.470 . . . . . . . . . . . 5179 1 477 . 1 1 46 46 LEU HD23 H 1 0.470 . . . . . . . . . . . 5179 1 478 . 1 1 46 46 LEU N N 15 125.100 . . . . . . . . . . . 5179 1 479 . 1 1 46 46 LEU H H 1 8.640 . . . . . . . . . . . 5179 1 480 . 1 1 47 47 THR CA C 13 62.700 . . . . . . . . . . . 5179 1 481 . 1 1 47 47 THR HA H 1 4.300 . . . . . . . . . . . 5179 1 482 . 1 1 47 47 THR CB C 13 68.300 . . . . . . . . . . . 5179 1 483 . 1 1 47 47 THR HB H 1 4.020 . . . . . . . . . . . 5179 1 484 . 1 1 47 47 THR CG2 C 13 70.780 . . . . . . . . . . . 5179 1 485 . 1 1 47 47 THR HG21 H 1 0.980 . . . . . . . . . . . 5179 1 486 . 1 1 47 47 THR HG22 H 1 0.980 . . . . . . . . . . . 5179 1 487 . 1 1 47 47 THR HG23 H 1 0.980 . . . . . . . . . . . 5179 1 488 . 1 1 47 47 THR N N 15 113.900 . . . . . . . . . . . 5179 1 489 . 1 1 47 47 THR H H 1 9.000 . . . . . . . . . . . 5179 1 490 . 1 1 48 48 LYS CA C 13 57.100 . . . . . . . . . . . 5179 1 491 . 1 1 48 48 LYS HA H 1 4.280 . . . . . . . . . . . 5179 1 492 . 1 1 48 48 LYS CB C 13 82.980 . . . . . . . . . . . 5179 1 493 . 1 1 48 48 LYS HB2 H 1 1.800 . . . . . . . . . . . 5179 1 494 . 1 1 48 48 LYS HB3 H 1 1.580 . . . . . . . . . . . 5179 1 495 . 1 1 48 48 LYS CG C 13 77.380 . . . . . . . . . . . 5179 1 496 . 1 1 48 48 LYS HG2 H 1 1.830 . . . . . . . . . . . 5179 1 497 . 1 1 48 48 LYS HG3 H 1 1.650 . . . . . . . . . . . 5179 1 498 . 1 1 48 48 LYS CD C 13 73.080 . . . . . . . . . . . 5179 1 499 . 1 1 48 48 LYS HD2 H 1 1.360 . . . . . . . . . . . 5179 1 500 . 1 1 48 48 LYS HD3 H 1 1.360 . . . . . . . . . . . 5179 1 501 . 1 1 48 48 LYS CE C 13 89.980 . . . . . . . . . . . 5179 1 502 . 1 1 48 48 LYS HE2 H 1 3.110 . . . . . . . . . . . 5179 1 503 . 1 1 48 48 LYS HE3 H 1 3.110 . . . . . . . . . . . 5179 1 504 . 1 1 48 48 LYS N N 15 122.200 . . . . . . . . . . . 5179 1 505 . 1 1 48 48 LYS H H 1 7.500 . . . . . . . . . . . 5179 1 506 . 1 1 49 49 ALA CA C 13 51.600 . . . . . . . . . . . 5179 1 507 . 1 1 49 49 ALA HA H 1 4.060 . . . . . . . . . . . 5179 1 508 . 1 1 49 49 ALA CB C 13 67.280 . . . . . . . . . . . 5179 1 509 . 1 1 49 49 ALA HB1 H 1 0.260 . . . . . . . . . . . 5179 1 510 . 1 1 49 49 ALA HB2 H 1 0.260 . . . . . . . . . . . 5179 1 511 . 1 1 49 49 ALA HB3 H 1 0.260 . . . . . . . . . . . 5179 1 512 . 1 1 49 49 ALA N N 15 127.700 . . . . . . . . . . . 5179 1 513 . 1 1 49 49 ALA H H 1 8.520 . . . . . . . . . . . 5179 1 514 . 1 1 50 50 GLU CA C 13 55.800 . . . . . . . . . . . 5179 1 515 . 1 1 50 50 GLU HA H 1 4.400 . . . . . . . . . . . 5179 1 516 . 1 1 50 50 GLU CB C 13 78.280 . . . . . . . . . . . 5179 1 517 . 1 1 50 50 GLU HB2 H 1 2.020 . . . . . . . . . . . 5179 1 518 . 1 1 50 50 GLU HB3 H 1 1.720 . . . . . . . . . . . 5179 1 519 . 1 1 50 50 GLU CG C 13 84.180 . . . . . . . . . . . 5179 1 520 . 1 1 50 50 GLU HG2 H 1 2.250 . . . . . . . . . . . 5179 1 521 . 1 1 50 50 GLU HG3 H 1 2.250 . . . . . . . . . . . 5179 1 522 . 1 1 50 50 GLU N N 15 121.500 . . . . . . . . . . . 5179 1 523 . 1 1 50 50 GLU H H 1 8.350 . . . . . . . . . . . 5179 1 524 . 1 1 51 51 ALA CA C 13 54.500 . . . . . . . . . . . 5179 1 525 . 1 1 51 51 ALA HA H 1 4.290 . . . . . . . . . . . 5179 1 526 . 1 1 51 51 ALA CB C 13 66.780 . . . . . . . . . . . 5179 1 527 . 1 1 51 51 ALA HB1 H 1 1.400 . . . . . . . . . . . 5179 1 528 . 1 1 51 51 ALA HB2 H 1 1.400 . . . . . . . . . . . 5179 1 529 . 1 1 51 51 ALA HB3 H 1 1.400 . . . . . . . . . . . 5179 1 530 . 1 1 51 51 ALA N N 15 126.400 . . . . . . . . . . . 5179 1 531 . 1 1 51 51 ALA H H 1 8.740 . . . . . . . . . . . 5179 1 532 . 1 1 52 52 GLU CA C 13 57.100 . . . . . . . . . . . 5179 1 533 . 1 1 52 52 GLU HA H 1 4.260 . . . . . . . . . . . 5179 1 534 . 1 1 52 52 GLU CB C 13 77.080 . . . . . . . . . . . 5179 1 535 . 1 1 52 52 GLU HB2 H 1 2.110 . . . . . . . . . . . 5179 1 536 . 1 1 52 52 GLU HB3 H 1 2.030 . . . . . . . . . . . 5179 1 537 . 1 1 52 52 GLU CG C 13 84.180 . . . . . . . . . . . 5179 1 538 . 1 1 52 52 GLU HG2 H 1 2.180 . . . . . . . . . . . 5179 1 539 . 1 1 52 52 GLU HG3 H 1 2.180 . . . . . . . . . . . 5179 1 540 . 1 1 52 52 GLU N N 15 115.000 . . . . . . . . . . . 5179 1 541 . 1 1 52 52 GLU H H 1 8.800 . . . . . . . . . . . 5179 1 542 . 1 1 53 53 HIS CA C 13 55.400 . . . . . . . . . . . 5179 1 543 . 1 1 53 53 HIS HA H 1 4.940 . . . . . . . . . . . 5179 1 544 . 1 1 53 53 HIS CB C 13 80.780 . . . . . . . . . . . 5179 1 545 . 1 1 53 53 HIS HB2 H 1 3.530 . . . . . . . . . . . 5179 1 546 . 1 1 53 53 HIS HB3 H 1 3.530 . . . . . . . . . . . 5179 1 547 . 1 1 53 53 HIS CD2 C 13 70.820 . . . . . . . . . . . 5179 1 548 . 1 1 53 53 HIS HD2 H 1 7.150 . . . . . . . . . . . 5179 1 549 . 1 1 53 53 HIS CE1 C 13 90.720 . . . . . . . . . . . 5179 1 550 . 1 1 53 53 HIS HE1 H 1 7.920 . . . . . . . . . . . 5179 1 551 . 1 1 53 53 HIS N N 15 118.600 . . . . . . . . . . . 5179 1 552 . 1 1 53 53 HIS H H 1 7.980 . . . . . . . . . . . 5179 1 553 . 1 1 54 54 ASN CA C 13 53.700 . . . . . . . . . . . 5179 1 554 . 1 1 54 54 ASN HA H 1 4.630 . . . . . . . . . . . 5179 1 555 . 1 1 54 54 ASN CB C 13 86.480 . . . . . . . . . . . 5179 1 556 . 1 1 54 54 ASN HB2 H 1 2.620 . . . . . . . . . . . 5179 1 557 . 1 1 54 54 ASN HB3 H 1 2.620 . . . . . . . . . . . 5179 1 558 . 1 1 54 54 ASN ND2 N 15 112.300 . . . . . . . . . . . 5179 1 559 . 1 1 55 55 TRP CA C 13 56.400 . . . . . . . . . . . 5179 1 560 . 1 1 55 55 TRP HA H 1 4.690 . . . . . . . . . . . 5179 1 561 . 1 1 55 55 TRP CB C 13 78.780 . . . . . . . . . . . 5179 1 562 . 1 1 55 55 TRP HB2 H 1 3.030 . . . . . . . . . . . 5179 1 563 . 1 1 55 55 TRP HB3 H 1 2.560 . . . . . . . . . . . 5179 1 564 . 1 1 55 55 TRP CD1 C 13 79.120 . . . . . . . . . . . 5179 1 565 . 1 1 55 55 TRP HD1 H 1 7.200 . . . . . . . . . . . 5179 1 566 . 1 1 55 55 TRP CZ2 C 13 66.620 . . . . . . . . . . . 5179 1 567 . 1 1 55 55 TRP HZ2 H 1 7.270 . . . . . . . . . . . 5179 1 568 . 1 1 55 55 TRP CH2 C 13 77.320 . . . . . . . . . . . 5179 1 569 . 1 1 55 55 TRP HH2 H 1 7.100 . . . . . . . . . . . 5179 1 570 . 1 1 55 55 TRP CZ3 C 13 73.220 . . . . . . . . . . . 5179 1 571 . 1 1 55 55 TRP HZ3 H 1 7.040 . . . . . . . . . . . 5179 1 572 . 1 1 55 55 TRP CE3 C 13 71.420 . . . . . . . . . . . 5179 1 573 . 1 1 55 55 TRP HE3 H 1 7.220 . . . . . . . . . . . 5179 1 574 . 1 1 55 55 TRP N N 15 120.900 . . . . . . . . . . . 5179 1 575 . 1 1 55 55 TRP H H 1 7.610 . . . . . . . . . . . 5179 1 576 . 1 1 55 55 TRP NE1 N 15 128.700 . . . . . . . . . . . 5179 1 577 . 1 1 56 56 TRP CA C 13 53.000 . . . . . . . . . . . 5179 1 578 . 1 1 56 56 TRP HA H 1 5.230 . . . . . . . . . . . 5179 1 579 . 1 1 56 56 TRP CB C 13 82.080 . . . . . . . . . . . 5179 1 580 . 1 1 56 56 TRP HB2 H 1 2.830 . . . . . . . . . . . 5179 1 581 . 1 1 56 56 TRP HB3 H 1 2.070 . . . . . . . . . . . 5179 1 582 . 1 1 56 56 TRP CD1 C 13 76.020 . . . . . . . . . . . 5179 1 583 . 1 1 56 56 TRP HD1 H 1 7.300 . . . . . . . . . . . 5179 1 584 . 1 1 56 56 TRP CZ2 C 13 66.720 . . . . . . . . . . . 5179 1 585 . 1 1 56 56 TRP HZ2 H 1 7.410 . . . . . . . . . . . 5179 1 586 . 1 1 56 56 TRP CH2 C 13 76.620 . . . . . . . . . . . 5179 1 587 . 1 1 56 56 TRP HH2 H 1 7.170 . . . . . . . . . . . 5179 1 588 . 1 1 56 56 TRP CZ3 C 13 72.620 . . . . . . . . . . . 5179 1 589 . 1 1 56 56 TRP HZ3 H 1 7.230 . . . . . . . . . . . 5179 1 590 . 1 1 56 56 TRP CE3 C 13 74.720 . . . . . . . . . . . 5179 1 591 . 1 1 56 56 TRP HE3 H 1 6.960 . . . . . . . . . . . 5179 1 592 . 1 1 56 56 TRP N N 15 123.800 . . . . . . . . . . . 5179 1 593 . 1 1 56 56 TRP H H 1 8.650 . . . . . . . . . . . 5179 1 594 . 1 1 56 56 TRP NE1 N 15 127.600 . . . . . . . . . . . 5179 1 595 . 1 1 57 57 GLU CA C 13 52.800 . . . . . . . . . . . 5179 1 596 . 1 1 57 57 GLU HA H 1 4.330 . . . . . . . . . . . 5179 1 597 . 1 1 57 57 GLU CB C 13 79.980 . . . . . . . . . . . 5179 1 598 . 1 1 57 57 GLU HB2 H 1 1.220 . . . . . . . . . . . 5179 1 599 . 1 1 57 57 GLU HB3 H 1 -0.790 . . . . . . . . . . . 5179 1 600 . 1 1 57 57 GLU CG C 13 84.580 . . . . . . . . . . . 5179 1 601 . 1 1 57 57 GLU HG2 H 1 1.540 . . . . . . . . . . . 5179 1 602 . 1 1 57 57 GLU HG3 H 1 0.580 . . . . . . . . . . . 5179 1 603 . 1 1 57 57 GLU N N 15 121.300 . . . . . . . . . . . 5179 1 604 . 1 1 57 57 GLU H H 1 8.460 . . . . . . . . . . . 5179 1 605 . 1 1 58 58 GLY CA C 13 93.880 . . . . . . . . . . . 5179 1 606 . 1 1 58 58 GLY HA2 H 1 4.890 . . . . . . . . . . . 5179 1 607 . 1 1 58 58 GLY HA3 H 1 3.790 . . . . . . . . . . . 5179 1 608 . 1 1 58 58 GLY N N 15 111.900 . . . . . . . . . . . 5179 1 609 . 1 1 58 58 GLY H H 1 8.670 . . . . . . . . . . . 5179 1 610 . 1 1 59 59 ARG CA C 13 52.900 . . . . . . . . . . . 5179 1 611 . 1 1 59 59 ARG HA H 1 5.390 . . . . . . . . . . . 5179 1 612 . 1 1 59 59 ARG CB C 13 82.180 . . . . . . . . . . . 5179 1 613 . 1 1 59 59 ARG HB2 H 1 1.870 . . . . . . . . . . . 5179 1 614 . 1 1 59 59 ARG HB3 H 1 1.510 . . . . . . . . . . . 5179 1 615 . 1 1 59 59 ARG CG C 13 75.280 . . . . . . . . . . . 5179 1 616 . 1 1 59 59 ARG HG2 H 1 1.270 . . . . . . . . . . . 5179 1 617 . 1 1 59 59 ARG HG3 H 1 1.030 . . . . . . . . . . . 5179 1 618 . 1 1 59 59 ARG CD C 13 90.580 . . . . . . . . . . . 5179 1 619 . 1 1 59 59 ARG HD2 H 1 3.240 . . . . . . . . . . . 5179 1 620 . 1 1 59 59 ARG HD3 H 1 3.060 . . . . . . . . . . . 5179 1 621 . 1 1 59 59 ARG N N 15 118.300 . . . . . . . . . . . 5179 1 622 . 1 1 59 59 ARG H H 1 9.050 . . . . . . . . . . . 5179 1 623 . 1 1 60 60 ASN CA C 13 53.200 . . . . . . . . . . . 5179 1 624 . 1 1 60 60 ASN HA H 1 4.620 . . . . . . . . . . . 5179 1 625 . 1 1 60 60 ASN CB C 13 86.680 . . . . . . . . . . . 5179 1 626 . 1 1 60 60 ASN HB2 H 1 3.460 . . . . . . . . . . . 5179 1 627 . 1 1 60 60 ASN HB3 H 1 2.430 . . . . . . . . . . . 5179 1 628 . 1 1 60 60 ASN N N 15 125.400 . . . . . . . . . . . 5179 1 629 . 1 1 60 60 ASN H H 1 9.110 . . . . . . . . . . . 5179 1 630 . 1 1 60 60 ASN ND2 N 15 112.600 . . . . . . . . . . . 5179 1 631 . 1 1 61 61 THR CA C 13 64.500 . . . . . . . . . . . 5179 1 632 . 1 1 61 61 THR HA H 1 4.090 . . . . . . . . . . . 5179 1 633 . 1 1 61 61 THR CB C 13 68.900 . . . . . . . . . . . 5179 1 634 . 1 1 61 61 THR HB H 1 4.350 . . . . . . . . . . . 5179 1 635 . 1 1 61 61 THR CG2 C 13 69.680 . . . . . . . . . . . 5179 1 636 . 1 1 61 61 THR HG21 H 1 1.250 . . . . . . . . . . . 5179 1 637 . 1 1 61 61 THR HG22 H 1 1.250 . . . . . . . . . . . 5179 1 638 . 1 1 61 61 THR HG23 H 1 1.250 . . . . . . . . . . . 5179 1 639 . 1 1 61 61 THR N N 15 118.800 . . . . . . . . . . . 5179 1 640 . 1 1 61 61 THR H H 1 9.050 . . . . . . . . . . . 5179 1 641 . 1 1 62 62 ALA CA C 13 54.100 . . . . . . . . . . . 5179 1 642 . 1 1 62 62 ALA HA H 1 4.420 . . . . . . . . . . . 5179 1 643 . 1 1 62 62 ALA CB C 13 67.180 . . . . . . . . . . . 5179 1 644 . 1 1 62 62 ALA HB1 H 1 1.540 . . . . . . . . . . . 5179 1 645 . 1 1 62 62 ALA HB2 H 1 1.540 . . . . . . . . . . . 5179 1 646 . 1 1 62 62 ALA HB3 H 1 1.540 . . . . . . . . . . . 5179 1 647 . 1 1 62 62 ALA N N 15 123.700 . . . . . . . . . . . 5179 1 648 . 1 1 62 62 ALA H H 1 8.760 . . . . . . . . . . . 5179 1 649 . 1 1 63 63 THR CA C 13 60.900 . . . . . . . . . . . 5179 1 650 . 1 1 63 63 THR HA H 1 4.390 . . . . . . . . . . . 5179 1 651 . 1 1 63 63 THR CB C 13 71.200 . . . . . . . . . . . 5179 1 652 . 1 1 63 63 THR HB H 1 4.340 . . . . . . . . . . . 5179 1 653 . 1 1 63 63 THR CG2 C 13 68.980 . . . . . . . . . . . 5179 1 654 . 1 1 63 63 THR HG21 H 1 1.110 . . . . . . . . . . . 5179 1 655 . 1 1 63 63 THR HG22 H 1 1.110 . . . . . . . . . . . 5179 1 656 . 1 1 63 63 THR HG23 H 1 1.110 . . . . . . . . . . . 5179 1 657 . 1 1 63 63 THR N N 15 104.400 . . . . . . . . . . . 5179 1 658 . 1 1 63 63 THR H H 1 7.000 . . . . . . . . . . . 5179 1 659 . 1 1 64 64 ASN CA C 13 55.100 . . . . . . . . . . . 5179 1 660 . 1 1 64 64 ASN HA H 1 4.220 . . . . . . . . . . . 5179 1 661 . 1 1 64 64 ASN CB C 13 85.680 . . . . . . . . . . . 5179 1 662 . 1 1 64 64 ASN HB2 H 1 3.180 . . . . . . . . . . . 5179 1 663 . 1 1 64 64 ASN HB3 H 1 2.870 . . . . . . . . . . . 5179 1 664 . 1 1 64 64 ASN N N 15 117.400 . . . . . . . . . . . 5179 1 665 . 1 1 64 64 ASN H H 1 8.770 . . . . . . . . . . . 5179 1 666 . 1 1 64 64 ASN ND2 N 15 112.300 . . . . . . . . . . . 5179 1 667 . 1 1 65 65 GLU CA C 13 56.300 . . . . . . . . . . . 5179 1 668 . 1 1 65 65 GLU HA H 1 4.400 . . . . . . . . . . . 5179 1 669 . 1 1 65 65 GLU CB C 13 79.380 . . . . . . . . . . . 5179 1 670 . 1 1 65 65 GLU HB2 H 1 2.010 . . . . . . . . . . . 5179 1 671 . 1 1 65 65 GLU HB3 H 1 1.820 . . . . . . . . . . . 5179 1 672 . 1 1 65 65 GLU CG C 13 84.480 . . . . . . . . . . . 5179 1 673 . 1 1 65 65 GLU HG2 H 1 2.250 . . . . . . . . . . . 5179 1 674 . 1 1 65 65 GLU HG3 H 1 2.250 . . . . . . . . . . . 5179 1 675 . 1 1 65 65 GLU N N 15 118.600 . . . . . . . . . . . 5179 1 676 . 1 1 65 65 GLU H H 1 7.490 . . . . . . . . . . . 5179 1 677 . 1 1 66 66 VAL CA C 13 59.800 . . . . . . . . . . . 5179 1 678 . 1 1 66 66 VAL HA H 1 5.400 . . . . . . . . . . . 5179 1 679 . 1 1 66 66 VAL CB C 13 83.080 . . . . . . . . . . . 5179 1 680 . 1 1 66 66 VAL HB H 1 1.830 . . . . . . . . . . . 5179 1 681 . 1 1 66 66 VAL CG2 C 13 68.480 . . . . . . . . . . . 5179 1 682 . 1 1 66 66 VAL HG21 H 1 0.760 . . . . . . . . . . . 5179 1 683 . 1 1 66 66 VAL HG22 H 1 0.760 . . . . . . . . . . . 5179 1 684 . 1 1 66 66 VAL HG23 H 1 0.760 . . . . . . . . . . . 5179 1 685 . 1 1 66 66 VAL CG1 C 13 68.680 . . . . . . . . . . . 5179 1 686 . 1 1 66 66 VAL HG11 H 1 0.840 . . . . . . . . . . . 5179 1 687 . 1 1 66 66 VAL HG12 H 1 0.840 . . . . . . . . . . . 5179 1 688 . 1 1 66 66 VAL HG13 H 1 0.840 . . . . . . . . . . . 5179 1 689 . 1 1 66 66 VAL N N 15 118.600 . . . . . . . . . . . 5179 1 690 . 1 1 66 66 VAL H H 1 8.350 . . . . . . . . . . . 5179 1 691 . 1 1 67 67 GLY CA C 13 93.480 . . . . . . . . . . . 5179 1 692 . 1 1 67 67 GLY HA2 H 1 4.240 . . . . . . . . . . . 5179 1 693 . 1 1 67 67 GLY HA3 H 1 4.070 . . . . . . . . . . . 5179 1 694 . 1 1 67 67 GLY N N 15 112.000 . . . . . . . . . . . 5179 1 695 . 1 1 67 67 GLY H H 1 8.580 . . . . . . . . . . . 5179 1 696 . 1 1 68 68 TRP CA C 13 57.100 . . . . . . . . . . . 5179 1 697 . 1 1 68 68 TRP HA H 1 5.870 . . . . . . . . . . . 5179 1 698 . 1 1 68 68 TRP CB C 13 79.380 . . . . . . . . . . . 5179 1 699 . 1 1 68 68 TRP HB2 H 1 3.240 . . . . . . . . . . . 5179 1 700 . 1 1 68 68 TRP HB3 H 1 3.000 . . . . . . . . . . . 5179 1 701 . 1 1 68 68 TRP CD1 C 13 78.920 . . . . . . . . . . . 5179 1 702 . 1 1 68 68 TRP HD1 H 1 7.530 . . . . . . . . . . . 5179 1 703 . 1 1 68 68 TRP CZ2 C 13 66.720 . . . . . . . . . . . 5179 1 704 . 1 1 68 68 TRP HZ2 H 1 7.350 . . . . . . . . . . . 5179 1 705 . 1 1 68 68 TRP CH2 C 13 76.720 . . . . . . . . . . . 5179 1 706 . 1 1 68 68 TRP HH2 H 1 7.020 . . . . . . . . . . . 5179 1 707 . 1 1 68 68 TRP CZ3 C 13 73.220 . . . . . . . . . . . 5179 1 708 . 1 1 68 68 TRP HZ3 H 1 7.090 . . . . . . . . . . . 5179 1 709 . 1 1 68 68 TRP CE3 C 13 72.920 . . . . . . . . . . . 5179 1 710 . 1 1 68 68 TRP HE3 H 1 7.360 . . . . . . . . . . . 5179 1 711 . 1 1 68 68 TRP N N 15 120.000 . . . . . . . . . . . 5179 1 712 . 1 1 68 68 TRP H H 1 8.980 . . . . . . . . . . . 5179 1 713 . 1 1 68 68 TRP NE1 N 15 129.500 . . . . . . . . . . . 5179 1 714 . 1 1 69 69 PHE CA C 13 55.400 . . . . . . . . . . . 5179 1 715 . 1 1 69 69 PHE HA H 1 5.290 . . . . . . . . . . . 5179 1 716 . 1 1 69 69 PHE CB C 13 86.580 . . . . . . . . . . . 5179 1 717 . 1 1 69 69 PHE HB2 H 1 3.240 . . . . . . . . . . . 5179 1 718 . 1 1 69 69 PHE HB3 H 1 3.000 . . . . . . . . . . . 5179 1 719 . 1 1 69 69 PHE CD1 C 13 86.820 . . . . . . . . . . . 5179 1 720 . 1 1 69 69 PHE HD1 H 1 7.030 . . . . . . . . . . . 5179 1 721 . 1 1 69 69 PHE CE1 C 13 84.120 . . . . . . . . . . . 5179 1 722 . 1 1 69 69 PHE HE1 H 1 7.290 . . . . . . . . . . . 5179 1 723 . 1 1 69 69 PHE CZ C 13 80.400 . . . . . . . . . . . 5179 1 724 . 1 1 69 69 PHE HZ H 1 7.000 . . . . . . . . . . . 5179 1 725 . 1 1 69 69 PHE CE2 C 13 84.120 . . . . . . . . . . . 5179 1 726 . 1 1 69 69 PHE HE2 H 1 7.290 . . . . . . . . . . . 5179 1 727 . 1 1 69 69 PHE CD2 C 13 86.820 . . . . . . . . . . . 5179 1 728 . 1 1 69 69 PHE HD2 H 1 7.030 . . . . . . . . . . . 5179 1 729 . 1 1 69 69 PHE N N 15 117.100 . . . . . . . . . . . 5179 1 730 . 1 1 69 69 PHE H H 1 9.450 . . . . . . . . . . . 5179 1 731 . 1 1 70 70 PRO CA C 13 61.100 . . . . . . . . . . . 5179 1 732 . 1 1 70 70 PRO HA H 1 3.680 . . . . . . . . . . . 5179 1 733 . 1 1 70 70 PRO CB C 13 78.280 . . . . . . . . . . . 5179 1 734 . 1 1 70 70 PRO HB2 H 1 1.500 . . . . . . . . . . . 5179 1 735 . 1 1 70 70 PRO HB3 H 1 1.250 . . . . . . . . . . . 5179 1 736 . 1 1 70 70 PRO CG C 13 75.080 . . . . . . . . . . . 5179 1 737 . 1 1 70 70 PRO HG2 H 1 1.230 . . . . . . . . . . . 5179 1 738 . 1 1 70 70 PRO HG3 H 1 0.880 . . . . . . . . . . . 5179 1 739 . 1 1 70 70 PRO CD C 13 96.880 . . . . . . . . . . . 5179 1 740 . 1 1 70 70 PRO HD2 H 1 2.440 . . . . . . . . . . . 5179 1 741 . 1 1 70 70 PRO HD3 H 1 2.360 . . . . . . . . . . . 5179 1 742 . 1 1 71 71 CYS CA C 13 59.200 . . . . . . . . . . . 5179 1 743 . 1 1 71 71 CYS HA H 1 3.370 . . . . . . . . . . . 5179 1 744 . 1 1 71 71 CYS CB C 13 72.180 . . . . . . . . . . . 5179 1 745 . 1 1 71 71 CYS HB2 H 1 0.890 . . . . . . . . . . . 5179 1 746 . 1 1 71 71 CYS HB3 H 1 0.630 . . . . . . . . . . . 5179 1 747 . 1 1 71 71 CYS N N 15 121.400 . . . . . . . . . . . 5179 1 748 . 1 1 71 71 CYS H H 1 7.560 . . . . . . . . . . . 5179 1 749 . 1 1 72 72 ASN CA C 13 53.100 . . . . . . . . . . . 5179 1 750 . 1 1 72 72 ASN HA H 1 4.520 . . . . . . . . . . . 5179 1 751 . 1 1 72 72 ASN CB C 13 84.680 . . . . . . . . . . . 5179 1 752 . 1 1 72 72 ASN HB2 H 1 3.170 . . . . . . . . . . . 5179 1 753 . 1 1 72 72 ASN HB3 H 1 2.660 . . . . . . . . . . . 5179 1 754 . 1 1 72 72 ASN N N 15 116.100 . . . . . . . . . . . 5179 1 755 . 1 1 72 72 ASN H H 1 7.490 . . . . . . . . . . . 5179 1 756 . 1 1 72 72 ASN ND2 N 15 109.200 . . . . . . . . . . . 5179 1 757 . 1 1 73 73 ARG CA C 13 55.600 . . . . . . . . . . . 5179 1 758 . 1 1 73 73 ARG HA H 1 3.950 . . . . . . . . . . . 5179 1 759 . 1 1 73 73 ARG CB C 13 78.280 . . . . . . . . . . . 5179 1 760 . 1 1 73 73 ARG HB2 H 1 2.540 . . . . . . . . . . . 5179 1 761 . 1 1 73 73 ARG HB3 H 1 1.460 . . . . . . . . . . . 5179 1 762 . 1 1 73 73 ARG CG C 13 76.180 . . . . . . . . . . . 5179 1 763 . 1 1 73 73 ARG HG2 H 1 1.710 . . . . . . . . . . . 5179 1 764 . 1 1 73 73 ARG HG3 H 1 1.380 . . . . . . . . . . . 5179 1 765 . 1 1 73 73 ARG CD C 13 90.080 . . . . . . . . . . . 5179 1 766 . 1 1 73 73 ARG HD2 H 1 2.940 . . . . . . . . . . . 5179 1 767 . 1 1 73 73 ARG HD3 H 1 2.780 . . . . . . . . . . . 5179 1 768 . 1 1 73 73 ARG N N 15 114.400 . . . . . . . . . . . 5179 1 769 . 1 1 73 73 ARG H H 1 7.200 . . . . . . . . . . . 5179 1 770 . 1 1 74 74 VAL CA C 13 58.000 . . . . . . . . . . . 5179 1 771 . 1 1 74 74 VAL HA H 1 5.340 . . . . . . . . . . . 5179 1 772 . 1 1 74 74 VAL CB C 13 83.580 . . . . . . . . . . . 5179 1 773 . 1 1 74 74 VAL HB H 1 2.080 . . . . . . . . . . . 5179 1 774 . 1 1 74 74 VAL CG2 C 13 67.480 . . . . . . . . . . . 5179 1 775 . 1 1 74 74 VAL HG21 H 1 1.170 . . . . . . . . . . . 5179 1 776 . 1 1 74 74 VAL HG22 H 1 1.170 . . . . . . . . . . . 5179 1 777 . 1 1 74 74 VAL HG23 H 1 1.170 . . . . . . . . . . . 5179 1 778 . 1 1 74 74 VAL CG1 C 13 69.780 . . . . . . . . . . . 5179 1 779 . 1 1 74 74 VAL HG11 H 1 0.570 . . . . . . . . . . . 5179 1 780 . 1 1 74 74 VAL HG12 H 1 0.570 . . . . . . . . . . . 5179 1 781 . 1 1 74 74 VAL HG13 H 1 0.570 . . . . . . . . . . . 5179 1 782 . 1 1 74 74 VAL N N 15 107.400 . . . . . . . . . . . 5179 1 783 . 1 1 74 74 VAL H H 1 7.370 . . . . . . . . . . . 5179 1 784 . 1 1 75 75 HIS CA C 13 52.900 . . . . . . . . . . . 5179 1 785 . 1 1 75 75 HIS HA H 1 5.390 . . . . . . . . . . . 5179 1 786 . 1 1 75 75 HIS CB C 13 79.180 . . . . . . . . . . . 5179 1 787 . 1 1 75 75 HIS HB2 H 1 3.270 . . . . . . . . . . . 5179 1 788 . 1 1 75 75 HIS HB3 H 1 3.180 . . . . . . . . . . . 5179 1 789 . 1 1 75 75 HIS CD2 C 13 72.020 . . . . . . . . . . . 5179 1 790 . 1 1 75 75 HIS HD2 H 1 7.110 . . . . . . . . . . . 5179 1 791 . 1 1 75 75 HIS CE1 C 13 89.620 . . . . . . . . . . . 5179 1 792 . 1 1 75 75 HIS HE1 H 1 7.820 . . . . . . . . . . . 5179 1 793 . 1 1 75 75 HIS N N 15 117.000 . . . . . . . . . . . 5179 1 794 . 1 1 75 75 HIS H H 1 9.000 . . . . . . . . . . . 5179 1 795 . 1 1 76 76 PRO CA C 13 64.900 . . . . . . . . . . . 5179 1 796 . 1 1 76 76 PRO HA H 1 4.950 . . . . . . . . . . . 5179 1 797 . 1 1 76 76 PRO CB C 13 79.880 . . . . . . . . . . . 5179 1 798 . 1 1 76 76 PRO HB2 H 1 2.400 . . . . . . . . . . . 5179 1 799 . 1 1 76 76 PRO HB3 H 1 1.830 . . . . . . . . . . . 5179 1 800 . 1 1 76 76 PRO CG C 13 76.280 . . . . . . . . . . . 5179 1 801 . 1 1 76 76 PRO HG2 H 1 2.220 . . . . . . . . . . . 5179 1 802 . 1 1 76 76 PRO HG3 H 1 1.950 . . . . . . . . . . . 5179 1 803 . 1 1 76 76 PRO CD C 13 98.580 . . . . . . . . . . . 5179 1 804 . 1 1 76 76 PRO HD2 H 1 4.050 . . . . . . . . . . . 5179 1 805 . 1 1 76 76 PRO HD3 H 1 3.660 . . . . . . . . . . . 5179 1 806 . 1 1 77 77 TYR CA C 13 56.700 . . . . . . . . . . . 5179 1 807 . 1 1 77 77 TYR HA H 1 4.830 . . . . . . . . . . . 5179 1 808 . 1 1 77 77 TYR CB C 13 86.780 . . . . . . . . . . . 5179 1 809 . 1 1 77 77 TYR HB2 H 1 2.810 . . . . . . . . . . . 5179 1 810 . 1 1 77 77 TYR HB3 H 1 2.720 . . . . . . . . . . . 5179 1 811 . 1 1 77 77 TYR CD1 C 13 84.920 . . . . . . . . . . . 5179 1 812 . 1 1 77 77 TYR HD1 H 1 7.020 . . . . . . . . . . . 5179 1 813 . 1 1 77 77 TYR CE1 C 13 70.720 . . . . . . . . . . . 5179 1 814 . 1 1 77 77 TYR HE1 H 1 6.740 . . . . . . . . . . . 5179 1 815 . 1 1 77 77 TYR CE2 C 13 70.720 . . . . . . . . . . . 5179 1 816 . 1 1 77 77 TYR HE2 H 1 6.740 . . . . . . . . . . . 5179 1 817 . 1 1 77 77 TYR CD2 C 13 84.920 . . . . . . . . . . . 5179 1 818 . 1 1 77 77 TYR HD2 H 1 7.020 . . . . . . . . . . . 5179 1 819 . 1 1 77 77 TYR N N 15 124.300 . . . . . . . . . . . 5179 1 820 . 1 1 77 77 TYR H H 1 8.560 . . . . . . . . . . . 5179 1 821 . 1 1 78 78 VAL CA C 13 61.900 . . . . . . . . . . . 5179 1 822 . 1 1 78 78 VAL HA H 1 4.030 . . . . . . . . . . . 5179 1 823 . 1 1 78 78 VAL CB C 13 80.580 . . . . . . . . . . . 5179 1 824 . 1 1 78 78 VAL HB H 1 1.940 . . . . . . . . . . . 5179 1 825 . 1 1 78 78 VAL CG2 C 13 68.880 . . . . . . . . . . . 5179 1 826 . 1 1 78 78 VAL HG21 H 1 0.790 . . . . . . . . . . . 5179 1 827 . 1 1 78 78 VAL HG22 H 1 0.790 . . . . . . . . . . . 5179 1 828 . 1 1 78 78 VAL HG23 H 1 0.790 . . . . . . . . . . . 5179 1 829 . 1 1 78 78 VAL CG1 C 13 67.880 . . . . . . . . . . . 5179 1 830 . 1 1 78 78 VAL HG11 H 1 0.730 . . . . . . . . . . . 5179 1 831 . 1 1 78 78 VAL HG12 H 1 0.730 . . . . . . . . . . . 5179 1 832 . 1 1 78 78 VAL HG13 H 1 0.730 . . . . . . . . . . . 5179 1 833 . 1 1 78 78 VAL N N 15 127.200 . . . . . . . . . . . 5179 1 834 . 1 1 78 78 VAL H H 1 8.150 . . . . . . . . . . . 5179 1 835 . 1 1 79 79 HIS CA C 13 57.200 . . . . . . . . . . . 5179 1 836 . 1 1 79 79 HIS HA H 1 4.240 . . . . . . . . . . . 5179 1 837 . 1 1 79 79 HIS CB C 13 78.580 . . . . . . . . . . . 5179 1 838 . 1 1 79 79 HIS HB2 H 1 2.940 . . . . . . . . . . . 5179 1 839 . 1 1 79 79 HIS HB3 H 1 2.830 . . . . . . . . . . . 5179 1 840 . 1 1 79 79 HIS CD2 C 13 72.820 . . . . . . . . . . . 5179 1 841 . 1 1 79 79 HIS HD2 H 1 6.810 . . . . . . . . . . . 5179 1 842 . 1 1 79 79 HIS CE1 C 13 89.520 . . . . . . . . . . . 5179 1 843 . 1 1 79 79 HIS HE1 H 1 8.000 . . . . . . . . . . . 5179 1 844 . 1 1 79 79 HIS N N 15 127.600 . . . . . . . . . . . 5179 1 845 . 1 1 79 79 HIS H H 1 7.370 . . . . . . . . . . . 5179 1 stop_ save_