data_51518 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51518 _Entry.Title ; CaBP1 C-Lobe Bound to CaV1.2 IQ-motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-19 _Entry.Accession_date 2022-07-19 _Entry.Last_release_date 2022-07-19 _Entry.Original_release_date 2022-07-19 _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 'CaBP1 C-Lobe Bound to CaV1.2 IQ-motif' _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 Ian Salveson . C. . 0000-0003-4666-2256 51518 2 James Ames . B. . 0000-0003-0934-2595 51518 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ames Group' . 51518 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51518 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 169 51518 '15N chemical shifts' 54 51518 '1H chemical shifts' 220 51518 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 . . 2022-11-07 2022-07-19 update BMRB 'update entry citation' 51518 1 . . 2022-09-13 2022-07-19 original author 'original release' 51518 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51518 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36064846 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of the C-terminal domain of CaBP1 bound to the IQ-motif of voltage-gated Ca 2+ channel (Ca V 1.2) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 385 _Citation.Page_last 390 _Citation.Year 2022 _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 Ian Salveson . C. . . 51518 1 2 James Ames . B. . . 51518 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51518 _Assembly.ID 1 _Assembly.Name 'Two Ca2+ Bound CABP1 C-lobe complexed with the IQ-motif of the Voltage-gated Calcium Channel CaV1.2' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _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 'CaBP1 C-lobe' 1 $entity_1 . . yes native yes no . . . 51518 1 2 IQ-motif 2 $entity_2 . . no native no no . . . 51518 1 3 'Calcium, 1' 3 $entity_CA . . no native no no . . . 51518 1 4 'Calcium, 2' 3 $entity_CA . . no native no no . . . 51518 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51518 _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 ; MIGVKELRDAFREFDTNGDG EISTSELREAMRKLLGHQVG HRDIEEIIRDVDLNGDGRVD FEEFVRMMSR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _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 . _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 1 MET . 51518 1 2 2 ILE . 51518 1 3 3 GLY . 51518 1 4 4 VAL . 51518 1 5 5 LYS . 51518 1 6 6 GLU . 51518 1 7 7 LEU . 51518 1 8 8 ARG . 51518 1 9 9 ASP . 51518 1 10 10 ALA . 51518 1 11 11 PHE . 51518 1 12 12 ARG . 51518 1 13 13 GLU . 51518 1 14 14 PHE . 51518 1 15 15 ASP . 51518 1 16 16 THR . 51518 1 17 17 ASN . 51518 1 18 18 GLY . 51518 1 19 19 ASP . 51518 1 20 20 GLY . 51518 1 21 21 GLU . 51518 1 22 22 ILE . 51518 1 23 23 SER . 51518 1 24 24 THR . 51518 1 25 25 SER . 51518 1 26 26 GLU . 51518 1 27 27 LEU . 51518 1 28 28 ARG . 51518 1 29 29 GLU . 51518 1 30 30 ALA . 51518 1 31 31 MET . 51518 1 32 32 ARG . 51518 1 33 33 LYS . 51518 1 34 34 LEU . 51518 1 35 35 LEU . 51518 1 36 36 GLY . 51518 1 37 37 HIS . 51518 1 38 38 GLN . 51518 1 39 39 VAL . 51518 1 40 40 GLY . 51518 1 41 41 HIS . 51518 1 42 42 ARG . 51518 1 43 43 ASP . 51518 1 44 44 ILE . 51518 1 45 45 GLU . 51518 1 46 46 GLU . 51518 1 47 47 ILE . 51518 1 48 48 ILE . 51518 1 49 49 ARG . 51518 1 50 50 ASP . 51518 1 51 51 VAL . 51518 1 52 52 ASP . 51518 1 53 53 LEU . 51518 1 54 54 ASN . 51518 1 55 55 GLY . 51518 1 56 56 ASP . 51518 1 57 57 GLY . 51518 1 58 58 ARG . 51518 1 59 59 VAL . 51518 1 60 60 ASP . 51518 1 61 61 PHE . 51518 1 62 62 GLU . 51518 1 63 63 GLU . 51518 1 64 64 PHE . 51518 1 65 65 VAL . 51518 1 66 66 ARG . 51518 1 67 67 MET . 51518 1 68 68 MET . 51518 1 69 69 SER . 51518 1 70 70 ARG . 51518 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 . MET 1 1 51518 1 . ILE 2 2 51518 1 . GLY 3 3 51518 1 . VAL 4 4 51518 1 . LYS 5 5 51518 1 . GLU 6 6 51518 1 . LEU 7 7 51518 1 . ARG 8 8 51518 1 . ASP 9 9 51518 1 . ALA 10 10 51518 1 . PHE 11 11 51518 1 . ARG 12 12 51518 1 . GLU 13 13 51518 1 . PHE 14 14 51518 1 . ASP 15 15 51518 1 . THR 16 16 51518 1 . ASN 17 17 51518 1 . GLY 18 18 51518 1 . ASP 19 19 51518 1 . GLY 20 20 51518 1 . GLU 21 21 51518 1 . ILE 22 22 51518 1 . SER 23 23 51518 1 . THR 24 24 51518 1 . SER 25 25 51518 1 . GLU 26 26 51518 1 . LEU 27 27 51518 1 . ARG 28 28 51518 1 . GLU 29 29 51518 1 . ALA 30 30 51518 1 . MET 31 31 51518 1 . ARG 32 32 51518 1 . LYS 33 33 51518 1 . LEU 34 34 51518 1 . LEU 35 35 51518 1 . GLY 36 36 51518 1 . HIS 37 37 51518 1 . GLN 38 38 51518 1 . VAL 39 39 51518 1 . GLY 40 40 51518 1 . HIS 41 41 51518 1 . ARG 42 42 51518 1 . ASP 43 43 51518 1 . ILE 44 44 51518 1 . GLU 45 45 51518 1 . GLU 46 46 51518 1 . ILE 47 47 51518 1 . ILE 48 48 51518 1 . ARG 49 49 51518 1 . ASP 50 50 51518 1 . VAL 51 51 51518 1 . ASP 52 52 51518 1 . LEU 53 53 51518 1 . ASN 54 54 51518 1 . GLY 55 55 51518 1 . ASP 56 56 51518 1 . GLY 57 57 51518 1 . ARG 58 58 51518 1 . VAL 59 59 51518 1 . ASP 60 60 51518 1 . PHE 61 61 51518 1 . GLU 62 62 51518 1 . GLU 63 63 51518 1 . PHE 64 64 51518 1 . VAL 65 65 51518 1 . ARG 66 66 51518 1 . MET 67 67 51518 1 . MET 68 68 51518 1 . SER 69 69 51518 1 . ARG 70 70 51518 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51518 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; KFYATFLIQEYFRKFKKR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . LYS . 51518 2 2 . PHE . 51518 2 3 . TYR . 51518 2 4 . ALA . 51518 2 5 . THR . 51518 2 6 . PHE . 51518 2 7 . LEU . 51518 2 8 . ILE . 51518 2 9 . GLN . 51518 2 10 . GLU . 51518 2 11 . TYR . 51518 2 12 . PHE . 51518 2 13 . ARG . 51518 2 14 . LYS . 51518 2 15 . PHE . 51518 2 16 . LYS . 51518 2 17 . LYS . 51518 2 18 . ARG . 51518 2 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 . LYS 1 1 51518 2 . PHE 2 2 51518 2 . TYR 3 3 51518 2 . ALA 4 4 51518 2 . THR 5 5 51518 2 . PHE 6 6 51518 2 . LEU 7 7 51518 2 . ILE 8 8 51518 2 . GLN 9 9 51518 2 . GLU 10 10 51518 2 . TYR 11 11 51518 2 . PHE 12 12 51518 2 . ARG 13 13 51518 2 . LYS 14 14 51518 2 . PHE 15 15 51518 2 . LYS 16 16 51518 2 . LYS 17 17 51518 2 . ARG 18 18 51518 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 51518 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 51518 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 51518 3 CA 'Three letter code' 51518 3 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 1 CA $chem_comp_CA 51518 3 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 51518 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51518 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 51518 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'PET 3a' . . . 51518 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 51518 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 51518 CA InChI=1S/Ca/q+2 InChI InChI 1.03 51518 CA [Ca++] SMILES CACTVS 3.341 51518 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 51518 CA [Ca+2] SMILES ACDLabs 10.04 51518 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 51518 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51518 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 51518 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51518 CA 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 CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51518 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51518 _Sample.ID 1 _Sample.Name 'Two Ca2+ bound 15N CaBP1 C-lobe complex with IQ motif of CaV1.2' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10mM Tris pH 7.5 1mM Ca2+ ; _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 'CaBP1 C-Lobe' '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51518 1 2 'CaV1.2 IQ-motif' 'natural abundance' . . 2 $entity_2 . . 0.75 . . mM . . . . 51518 1 3 Ca2+ 'natural abundance' . . 3 $entity_CA . . 1 . . mM . . . . 51518 1 4 Tris 'natural abundance' . . . . . . 10 . . mM . . . . 51518 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51518 _Sample.ID 2 _Sample.Name 'Two Ca2+ bound 15N, 13C CaBP1 C-lobe complex with IQ motif of CaV1.2' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10mM Tris pH 7.5 1mM Ca2+ ; _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 'CaBP1 C-Lobe' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 51518 2 2 'CaV1.2 IQ-motif' 'natural abundance' . . 2 $entity_2 . . 0.9 . . mM . . . . 51518 2 3 Ca2+ 'natural abundance' . . 3 $entity_CA . . 1 . . mM . . . . 51518 2 4 Tris 'natural abundance' . . . . . . 10 . . mM . . . . 51518 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 51518 _Sample_condition_list.ID 1 _Sample_condition_list.Name '300K pH7.5' _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 7.5 . pH 51518 1 pressure 1 . atm 51518 1 temperature 300 . K 51518 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51518 _Software.ID 1 _Software.Type . _Software.Name NMRFx _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51518 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51518 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51518 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 51518 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51518 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '800 MHz Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51518 _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 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51518 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51518 1 3 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51518 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51518 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51518 1 6 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51518 1 7 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51518 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51518 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 51518 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CaBP1 C-lobe Bound to IQ motif' _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 117.93 na indirect . . . . . . 51518 1 H 1 water protons . . . . ppm 4.67 internal direct 1 . . . . . 51518 1 N 15 DSS 'methyl protons' . . . . ppm 41.58 na indirect . . . . . . 51518 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 51518 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Two Ca2+ Bound CaBP1 C-lobe complexed with the CaV1.2 IQ motif' _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 1 '2D 1H-15N HSQC' . . . 51518 1 2 '3D CBCA(CO)NH' . . . 51518 1 3 '3D HNCACB' . . . 51518 1 4 '3D HCCH-TOCSY' . . . 51518 1 5 '3D HBHA(CO)NH' . . . 51518 1 6 '3D HNCO' . . . 51518 1 7 '3D HNCA' . . . 51518 1 8 '2D 1H-13C HSQC aliphatic' . . . 51518 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 . . 51518 1 2 $software_2 . . 51518 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 2 2 ILE HA H 1 4.089 0 . 1 . . . . . 2 ILE HA . 51518 1 2 . 1 . 1 2 2 ILE HB H 1 1.822 0 . 1 . . . . . 2 ILE HB . 51518 1 3 . 1 . 1 2 2 ILE HG21 H 1 0.74 0 . 1 . . . . . 2 ILE HG2 . 51518 1 4 . 1 . 1 2 2 ILE HG22 H 1 0.74 0 . 1 . . . . . 2 ILE HG2 . 51518 1 5 . 1 . 1 2 2 ILE HG23 H 1 0.74 0 . 1 . . . . . 2 ILE HG2 . 51518 1 6 . 1 . 1 2 2 ILE HD11 H 1 0.839 0 . 1 . . . . . 2 ILE HD1 . 51518 1 7 . 1 . 1 2 2 ILE HD12 H 1 0.839 0 . 1 . . . . . 2 ILE HD1 . 51518 1 8 . 1 . 1 2 2 ILE HD13 H 1 0.839 0 . 1 . . . . . 2 ILE HD1 . 51518 1 9 . 1 . 1 2 2 ILE CA C 13 61.088 0.04 . 1 . . . . . 2 ILE CA . 51518 1 10 . 1 . 1 2 2 ILE CB C 13 38.245 0.18 . 1 . . . . . 2 ILE CB . 51518 1 11 . 1 . 1 2 2 ILE CD1 C 13 13.343 0 . 1 . . . . . 2 ILE CD1 . 51518 1 12 . 1 . 1 3 3 GLY H H 1 8.436 0.01 . 1 . . . . . 3 GLY H . 51518 1 13 . 1 . 1 3 3 GLY HA2 H 1 3.974 0 . 1 . . . . . 3 GLY HA . 51518 1 14 . 1 . 1 3 3 GLY HA3 H 1 3.974 0 . 1 . . . . . 3 GLY HA . 51518 1 15 . 1 . 1 3 3 GLY C C 13 175.024 0 . 1 . . . . . 3 GLY C . 51518 1 16 . 1 . 1 3 3 GLY CA C 13 44.598 0.05 . 1 . . . . . 3 GLY CA . 51518 1 17 . 1 . 1 3 3 GLY N N 15 114.321 0.07 . 1 . . . . . 3 GLY N . 51518 1 18 . 1 . 1 4 4 VAL H H 1 8.224 0.01 . 1 . . . . . 4 VAL H . 51518 1 19 . 1 . 1 4 4 VAL HA H 1 3.863 0.01 . 1 . . . . . 4 VAL HA . 51518 1 20 . 1 . 1 4 4 VAL HB H 1 2.171 0.01 . 1 . . . . . 4 VAL HB . 51518 1 21 . 1 . 1 4 4 VAL HG11 H 1 1.145 0.01 . 2 . . . . . 4 VAL HG1 . 51518 1 22 . 1 . 1 4 4 VAL HG12 H 1 1.145 0.01 . 2 . . . . . 4 VAL HG1 . 51518 1 23 . 1 . 1 4 4 VAL HG13 H 1 1.145 0.01 . 2 . . . . . 4 VAL HG1 . 51518 1 24 . 1 . 1 4 4 VAL HG21 H 1 1.073 0 . 2 . . . . . 4 VAL HG2 . 51518 1 25 . 1 . 1 4 4 VAL HG22 H 1 1.073 0 . 2 . . . . . 4 VAL HG2 . 51518 1 26 . 1 . 1 4 4 VAL HG23 H 1 1.073 0 . 2 . . . . . 4 VAL HG2 . 51518 1 27 . 1 . 1 4 4 VAL C C 13 173.841 0 . 1 . . . . . 4 VAL C . 51518 1 28 . 1 . 1 4 4 VAL CA C 13 66.435 0.13 . 1 . . . . . 4 VAL CA . 51518 1 29 . 1 . 1 4 4 VAL CB C 13 31.704 0.09 . 1 . . . . . 4 VAL CB . 51518 1 30 . 1 . 1 4 4 VAL CG1 C 13 22.296 0 . 2 . . . . . 4 VAL CG1 . 51518 1 31 . 1 . 1 4 4 VAL CG2 C 13 21.142 0 . 2 . . . . . 4 VAL CG2 . 51518 1 32 . 1 . 1 4 4 VAL N N 15 119.743 0.04 . 1 . . . . . 4 VAL N . 51518 1 33 . 1 . 1 5 5 LYS H H 1 8.377 0.07 . 1 . . . . . 5 LYS H . 51518 1 34 . 1 . 1 5 5 LYS HB2 H 1 1.92 0 . 2 . . . . . 5 LYS HB1 . 51518 1 35 . 1 . 1 5 5 LYS HB3 H 1 1.746 0 . 2 . . . . . 5 LYS HB2 . 51518 1 36 . 1 . 1 5 5 LYS C C 13 177.338 0 . 1 . . . . . 5 LYS C . 51518 1 37 . 1 . 1 5 5 LYS CA C 13 60.195 0.08 . 1 . . . . . 5 LYS CA . 51518 1 38 . 1 . 1 5 5 LYS CB C 13 32.014 0.02 . 1 . . . . . 5 LYS CB . 51518 1 39 . 1 . 1 5 5 LYS N N 15 121.23 0.09 . 1 . . . . . 5 LYS N . 51518 1 40 . 1 . 1 6 6 GLU H H 1 8.278 0.01 . 1 . . . . . 6 GLU H . 51518 1 41 . 1 . 1 6 6 GLU HA H 1 4.034 0 . 1 . . . . . 6 GLU HA . 51518 1 42 . 1 . 1 6 6 GLU HB2 H 1 2.199 0 . 2 . . . . . 6 GLU HB1 . 51518 1 43 . 1 . 1 6 6 GLU HB3 H 1 1.286 0 . 2 . . . . . 6 GLU HB2 . 51518 1 44 . 1 . 1 6 6 GLU C C 13 178.623 0 . 1 . . . . . 6 GLU C . 51518 1 45 . 1 . 1 6 6 GLU CA C 13 61.134 0.1 . 1 . . . . . 6 GLU CA . 51518 1 46 . 1 . 1 6 6 GLU CB C 13 28.511 0.04 . 1 . . . . . 6 GLU CB . 51518 1 47 . 1 . 1 6 6 GLU N N 15 119.474 0.03 . 1 . . . . . 6 GLU N . 51518 1 48 . 1 . 1 7 7 LEU H H 1 8.249 0.01 . 1 . . . . . 7 LEU H . 51518 1 49 . 1 . 1 7 7 LEU C C 13 179.406 0 . 1 . . . . . 7 LEU C . 51518 1 50 . 1 . 1 7 7 LEU N N 15 119.427 0.05 . 1 . . . . . 7 LEU N . 51518 1 51 . 1 . 1 8 8 ARG H H 1 8.641 0.01 . 1 . . . . . 8 ARG H . 51518 1 52 . 1 . 1 8 8 ARG HA H 1 4.029 0 . 1 . . . . . 8 ARG HA . 51518 1 53 . 1 . 1 8 8 ARG HB2 H 1 1.924 0 . 2 . . . . . 8 ARG HB1 . 51518 1 54 . 1 . 1 8 8 ARG C C 13 180.407 0 . 1 . . . . . 8 ARG C . 51518 1 55 . 1 . 1 8 8 ARG CA C 13 59.539 0.06 . 1 . . . . . 8 ARG CA . 51518 1 56 . 1 . 1 8 8 ARG CB C 13 29.118 0.03 . 1 . . . . . 8 ARG CB . 51518 1 57 . 1 . 1 8 8 ARG N N 15 121.106 0.07 . 1 . . . . . 8 ARG N . 51518 1 58 . 1 . 1 9 9 ASP H H 1 8.035 0.01 . 1 . . . . . 9 ASP H . 51518 1 59 . 1 . 1 9 9 ASP HA H 1 4.54 0 . 1 . . . . . 9 ASP HA . 51518 1 60 . 1 . 1 9 9 ASP HB2 H 1 3.01 0 . 2 . . . . . 9 ASP HB1 . 51518 1 61 . 1 . 1 9 9 ASP HB3 H 1 2.646 0 . 2 . . . . . 9 ASP HB2 . 51518 1 62 . 1 . 1 9 9 ASP C C 13 178.823 0 . 1 . . . . . 9 ASP C . 51518 1 63 . 1 . 1 9 9 ASP CA C 13 57.781 0.08 . 1 . . . . . 9 ASP CA . 51518 1 64 . 1 . 1 9 9 ASP CB C 13 40.153 0.09 . 1 . . . . . 9 ASP CB . 51518 1 65 . 1 . 1 9 9 ASP N N 15 120.353 0.04 . 1 . . . . . 9 ASP N . 51518 1 66 . 1 . 1 10 10 ALA H H 1 8.418 0.01 . 1 . . . . . 10 ALA H . 51518 1 67 . 1 . 1 10 10 ALA HA H 1 4.392 0 . 1 . . . . . 10 ALA HA . 51518 1 68 . 1 . 1 10 10 ALA HB1 H 1 1.783 0 . 1 . . . . . 10 ALA HB1 . 51518 1 69 . 1 . 1 10 10 ALA HB2 H 1 1.783 0 . 1 . . . . . 10 ALA HB1 . 51518 1 70 . 1 . 1 10 10 ALA HB3 H 1 1.783 0 . 1 . . . . . 10 ALA HB1 . 51518 1 71 . 1 . 1 10 10 ALA C C 13 179.339 0 . 1 . . . . . 10 ALA C . 51518 1 72 . 1 . 1 10 10 ALA CA C 13 55.188 0.08 . 1 . . . . . 10 ALA CA . 51518 1 73 . 1 . 1 10 10 ALA CB C 13 18.486 0.02 . 1 . . . . . 10 ALA CB . 51518 1 74 . 1 . 1 10 10 ALA N N 15 122.353 0.04 . 1 . . . . . 10 ALA N . 51518 1 75 . 1 . 1 11 11 PHE H H 1 8.68 0.01 . 1 . . . . . 11 PHE H . 51518 1 76 . 1 . 1 11 11 PHE C C 13 178.956 0 . 1 . . . . . 11 PHE C . 51518 1 77 . 1 . 1 11 11 PHE CA C 13 61.406 0 . 1 . . . . . 11 PHE CA . 51518 1 78 . 1 . 1 11 11 PHE N N 15 119.354 0.03 . 1 . . . . . 11 PHE N . 51518 1 79 . 1 . 1 13 13 GLU HA H 1 4.255 0 . 1 . . . . . 13 GLU HA . 51518 1 80 . 1 . 1 13 13 GLU HB2 H 1 2.104 0 . 2 . . . . . 13 GLU HB1 . 51518 1 81 . 1 . 1 13 13 GLU CA C 13 56.489 0.02 . 1 . . . . . 13 GLU CA . 51518 1 82 . 1 . 1 13 13 GLU CB C 13 29.257 0 . 1 . . . . . 13 GLU CB . 51518 1 83 . 1 . 1 14 14 PHE H H 1 7.71 0.01 . 1 . . . . . 14 PHE H . 51518 1 84 . 1 . 1 14 14 PHE C C 13 175.625 0 . 1 . . . . . 14 PHE C . 51518 1 85 . 1 . 1 14 14 PHE CA C 13 59.012 0 . 1 . . . . . 14 PHE CA . 51518 1 86 . 1 . 1 14 14 PHE N N 15 120.641 0.13 . 1 . . . . . 14 PHE N . 51518 1 87 . 1 . 1 15 15 ASP H H 1 7.621 0 . 1 . . . . . 15 ASP H . 51518 1 88 . 1 . 1 15 15 ASP HA H 1 4.533 0 . 1 . . . . . 15 ASP HA . 51518 1 89 . 1 . 1 15 15 ASP HB2 H 1 2.336 0 . 2 . . . . . 15 ASP HB1 . 51518 1 90 . 1 . 1 15 15 ASP HB3 H 1 1.544 0 . 2 . . . . . 15 ASP HB2 . 51518 1 91 . 1 . 1 15 15 ASP CA C 13 52.089 0.04 . 1 . . . . . 15 ASP CA . 51518 1 92 . 1 . 1 15 15 ASP CB C 13 39.386 0.01 . 1 . . . . . 15 ASP CB . 51518 1 93 . 1 . 1 15 15 ASP N N 15 118.634 0 . 1 . . . . . 15 ASP N . 51518 1 94 . 1 . 1 16 16 THR H H 1 7.728 0.01 . 1 . . . . . 16 THR H . 51518 1 95 . 1 . 1 16 16 THR HA H 1 4.192 0 . 1 . . . . . 16 THR HA . 51518 1 96 . 1 . 1 16 16 THR HB H 1 3.931 0.01 . 1 . . . . . 16 THR HB . 51518 1 97 . 1 . 1 16 16 THR HG21 H 1 1.203 0 . 1 . . . . . 16 THR HG2 . 51518 1 98 . 1 . 1 16 16 THR HG22 H 1 1.203 0 . 1 . . . . . 16 THR HG2 . 51518 1 99 . 1 . 1 16 16 THR HG23 H 1 1.203 0 . 1 . . . . . 16 THR HG2 . 51518 1 100 . 1 . 1 16 16 THR C C 13 176.744 0 . 1 . . . . . 16 THR C . 51518 1 101 . 1 . 1 16 16 THR CA C 13 65.151 0.09 . 1 . . . . . 16 THR CA . 51518 1 102 . 1 . 1 16 16 THR CB C 13 68.805 0.04 . 1 . . . . . 16 THR CB . 51518 1 103 . 1 . 1 16 16 THR CG2 C 13 22.665 0 . 1 . . . . . 16 THR CG2 . 51518 1 104 . 1 . 1 16 16 THR N N 15 117.793 0.04 . 1 . . . . . 16 THR N . 51518 1 105 . 1 . 1 17 17 ASN H H 1 8.002 0.01 . 1 . . . . . 17 ASN H . 51518 1 106 . 1 . 1 17 17 ASN HA H 1 4.828 0 . 1 . . . . . 17 ASN HA . 51518 1 107 . 1 . 1 17 17 ASN HB2 H 1 3.334 0 . 2 . . . . . 17 ASN HB1 . 51518 1 108 . 1 . 1 17 17 ASN HB3 H 1 2.931 0 . 2 . . . . . 17 ASN HB2 . 51518 1 109 . 1 . 1 17 17 ASN C C 13 176.368 0 . 1 . . . . . 17 ASN C . 51518 1 110 . 1 . 1 17 17 ASN CA C 13 51.908 0.1 . 1 . . . . . 17 ASN CA . 51518 1 111 . 1 . 1 17 17 ASN CB C 13 37.174 0.01 . 1 . . . . . 17 ASN CB . 51518 1 112 . 1 . 1 17 17 ASN N N 15 115.929 0.03 . 1 . . . . . 17 ASN N . 51518 1 113 . 1 . 1 18 18 GLY H H 1 7.56 0.01 . 1 . . . . . 18 GLY H . 51518 1 114 . 1 . 1 18 18 GLY HA2 H 1 3.859 0 . 1 . . . . . 18 GLY HA . 51518 1 115 . 1 . 1 18 18 GLY HA3 H 1 3.859 0 . 1 . . . . . 18 GLY HA . 51518 1 116 . 1 . 1 18 18 GLY C C 13 176.586 0 . 1 . . . . . 18 GLY C . 51518 1 117 . 1 . 1 18 18 GLY CA C 13 47.537 0.04 . 1 . . . . . 18 GLY CA . 51518 1 118 . 1 . 1 18 18 GLY N N 15 109.169 0.05 . 1 . . . . . 18 GLY N . 51518 1 119 . 1 . 1 19 19 ASP H H 1 7.952 0.01 . 1 . . . . . 19 ASP H . 51518 1 120 . 1 . 1 19 19 ASP HA H 1 4.554 0 . 1 . . . . . 19 ASP HA . 51518 1 121 . 1 . 1 19 19 ASP HB2 H 1 3.101 0 . 2 . . . . . 19 ASP HB1 . 51518 1 122 . 1 . 1 19 19 ASP HB3 H 1 2.443 0 . 2 . . . . . 19 ASP HB2 . 51518 1 123 . 1 . 1 19 19 ASP C C 13 174.784 0 . 1 . . . . . 19 ASP C . 51518 1 124 . 1 . 1 19 19 ASP CA C 13 53.413 0.07 . 1 . . . . . 19 ASP CA . 51518 1 125 . 1 . 1 19 19 ASP CB C 13 40.566 0 . 1 . . . . . 19 ASP CB . 51518 1 126 . 1 . 1 19 19 ASP N N 15 119.118 0.03 . 1 . . . . . 19 ASP N . 51518 1 127 . 1 . 1 20 20 GLY H H 1 10.375 0.01 . 1 . . . . . 20 GLY H . 51518 1 128 . 1 . 1 20 20 GLY HA2 H 1 4.14 0 . 1 . . . . . 20 GLY HA . 51518 1 129 . 1 . 1 20 20 GLY HA3 H 1 4.14 0 . 1 . . . . . 20 GLY HA . 51518 1 130 . 1 . 1 20 20 GLY C C 13 177.743 0 . 1 . . . . . 20 GLY C . 51518 1 131 . 1 . 1 20 20 GLY CA C 13 45.87 0.06 . 1 . . . . . 20 GLY CA . 51518 1 132 . 1 . 1 20 20 GLY N N 15 113.003 0.04 . 1 . . . . . 20 GLY N . 51518 1 133 . 1 . 1 21 21 GLU H H 1 7.93 0.01 . 1 . . . . . 21 GLU H . 51518 1 134 . 1 . 1 21 21 GLU HA H 1 5.006 0 . 1 . . . . . 21 GLU HA . 51518 1 135 . 1 . 1 21 21 GLU HB2 H 1 1.756 0 . 2 . . . . . 21 GLU HB1 . 51518 1 136 . 1 . 1 21 21 GLU C C 13 173.324 0 . 1 . . . . . 21 GLU C . 51518 1 137 . 1 . 1 21 21 GLU CA C 13 53.942 0.13 . 1 . . . . . 21 GLU CA . 51518 1 138 . 1 . 1 21 21 GLU CB C 13 33.503 0.3 . 1 . . . . . 21 GLU CB . 51518 1 139 . 1 . 1 21 21 GLU N N 15 117.605 0.02 . 1 . . . . . 21 GLU N . 51518 1 140 . 1 . 1 22 22 ILE H H 1 9.457 0.01 . 1 . . . . . 22 ILE H . 51518 1 141 . 1 . 1 22 22 ILE HB H 1 1.926 0 . 1 . . . . . 22 ILE HB . 51518 1 142 . 1 . 1 22 22 ILE HG21 H 1 0.9 0 . 1 . . . . . 22 ILE HG2 . 51518 1 143 . 1 . 1 22 22 ILE HG22 H 1 0.9 0 . 1 . . . . . 22 ILE HG2 . 51518 1 144 . 1 . 1 22 22 ILE HG23 H 1 0.9 0 . 1 . . . . . 22 ILE HG2 . 51518 1 145 . 1 . 1 22 22 ILE HD11 H 1 0.252 0 . 1 . . . . . 22 ILE HD1 . 51518 1 146 . 1 . 1 22 22 ILE HD12 H 1 0.252 0 . 1 . . . . . 22 ILE HD1 . 51518 1 147 . 1 . 1 22 22 ILE HD13 H 1 0.252 0 . 1 . . . . . 22 ILE HD1 . 51518 1 148 . 1 . 1 22 22 ILE C C 13 174.407 0 . 1 . . . . . 22 ILE C . 51518 1 149 . 1 . 1 22 22 ILE CA C 13 60.031 0.05 . 1 . . . . . 22 ILE CA . 51518 1 150 . 1 . 1 22 22 ILE CB C 13 38.427 0.06 . 1 . . . . . 22 ILE CB . 51518 1 151 . 1 . 1 22 22 ILE CG2 C 13 17.646 0 . 1 . . . . . 22 ILE CG2 . 51518 1 152 . 1 . 1 22 22 ILE CD1 C 13 15.138 0 . 1 . . . . . 22 ILE CD1 . 51518 1 153 . 1 . 1 22 22 ILE N N 15 126.676 0.05 . 1 . . . . . 22 ILE N . 51518 1 154 . 1 . 1 23 23 SER H H 1 9.288 0.01 . 1 . . . . . 23 SER H . 51518 1 155 . 1 . 1 23 23 SER HA H 1 4.82 0 . 1 . . . . . 23 SER HA . 51518 1 156 . 1 . 1 23 23 SER HB2 H 1 4.505 0 . 2 . . . . . 23 SER HB1 . 51518 1 157 . 1 . 1 23 23 SER HB3 H 1 4.018 0 . 2 . . . . . 23 SER HB2 . 51518 1 158 . 1 . 1 23 23 SER C C 13 175.821 0 . 1 . . . . . 23 SER C . 51518 1 159 . 1 . 1 23 23 SER CA C 13 56.869 0.09 . 1 . . . . . 23 SER CA . 51518 1 160 . 1 . 1 23 23 SER CB C 13 65.667 0.02 . 1 . . . . . 23 SER CB . 51518 1 161 . 1 . 1 23 23 SER N N 15 124.296 0.07 . 1 . . . . . 23 SER N . 51518 1 162 . 1 . 1 24 24 THR H H 1 8.851 0.01 . 1 . . . . . 24 THR H . 51518 1 163 . 1 . 1 24 24 THR HA H 1 4.235 0 . 1 . . . . . 24 THR HA . 51518 1 164 . 1 . 1 24 24 THR HB H 1 3.818 0 . 1 . . . . . 24 THR HB . 51518 1 165 . 1 . 1 24 24 THR HG21 H 1 1.274 0 . 1 . . . . . 24 THR HG2 . 51518 1 166 . 1 . 1 24 24 THR HG22 H 1 1.274 0 . 1 . . . . . 24 THR HG2 . 51518 1 167 . 1 . 1 24 24 THR HG23 H 1 1.274 0 . 1 . . . . . 24 THR HG2 . 51518 1 168 . 1 . 1 24 24 THR C C 13 175.471 0 . 1 . . . . . 24 THR C . 51518 1 169 . 1 . 1 24 24 THR CA C 13 66.905 0.13 . 1 . . . . . 24 THR CA . 51518 1 170 . 1 . 1 24 24 THR CB C 13 68.218 0.11 . 1 . . . . . 24 THR CB . 51518 1 171 . 1 . 1 24 24 THR CG2 C 13 22.746 0 . 1 . . . . . 24 THR CG2 . 51518 1 172 . 1 . 1 24 24 THR N N 15 114.452 0.04 . 1 . . . . . 24 THR N . 51518 1 173 . 1 . 1 25 25 SER H H 1 8.099 0.01 . 1 . . . . . 25 SER H . 51518 1 174 . 1 . 1 25 25 SER HA H 1 4.202 0 . 1 . . . . . 25 SER HA . 51518 1 175 . 1 . 1 25 25 SER HB2 H 1 3.924 0 . 2 . . . . . 25 SER HB1 . 51518 1 176 . 1 . 1 25 25 SER C C 13 176.93 0 . 1 . . . . . 25 SER C . 51518 1 177 . 1 . 1 25 25 SER CA C 13 61.849 0.29 . 1 . . . . . 25 SER CA . 51518 1 178 . 1 . 1 25 25 SER N N 15 115.836 0.07 . 1 . . . . . 25 SER N . 51518 1 179 . 1 . 1 26 26 GLU H H 1 7.764 0.01 . 1 . . . . . 26 GLU H . 51518 1 180 . 1 . 1 26 26 GLU HA H 1 4.129 0 . 1 . . . . . 26 GLU HA . 51518 1 181 . 1 . 1 26 26 GLU HB2 H 1 2.51 0 . 2 . . . . . 26 GLU HB1 . 51518 1 182 . 1 . 1 26 26 GLU C C 13 177.071 0 . 1 . . . . . 26 GLU C . 51518 1 183 . 1 . 1 26 26 GLU CA C 13 58.807 0.06 . 1 . . . . . 26 GLU CA . 51518 1 184 . 1 . 1 26 26 GLU CB C 13 29.226 0.04 . 1 . . . . . 26 GLU CB . 51518 1 185 . 1 . 1 26 26 GLU N N 15 123.085 0.06 . 1 . . . . . 26 GLU N . 51518 1 186 . 1 . 1 27 27 LEU H H 1 8.64 0.01 . 1 . . . . . 27 LEU H . 51518 1 187 . 1 . 1 27 27 LEU C C 13 180.432 0 . 1 . . . . . 27 LEU C . 51518 1 188 . 1 . 1 27 27 LEU N N 15 122.073 0.04 . 1 . . . . . 27 LEU N . 51518 1 189 . 1 . 1 28 28 ARG H H 1 8.265 0 . 1 . . . . . 28 ARG H . 51518 1 190 . 1 . 1 28 28 ARG HA H 1 3.741 0 . 1 . . . . . 28 ARG HA . 51518 1 191 . 1 . 1 28 28 ARG HB2 H 1 2.086 0 . 2 . . . . . 28 ARG HB1 . 51518 1 192 . 1 . 1 28 28 ARG CA C 13 59.957 0.03 . 1 . . . . . 28 ARG CA . 51518 1 193 . 1 . 1 28 28 ARG CB C 13 28.723 0 . 1 . . . . . 28 ARG CB . 51518 1 194 . 1 . 1 28 28 ARG N N 15 119.569 0 . 1 . . . . . 28 ARG N . 51518 1 195 . 1 . 1 29 29 GLU H H 1 8.692 0.01 . 1 . . . . . 29 GLU H . 51518 1 196 . 1 . 1 29 29 GLU HA H 1 4.152 0 . 1 . . . . . 29 GLU HA . 51518 1 197 . 1 . 1 29 29 GLU HB2 H 1 2.067 0 . 2 . . . . . 29 GLU HB1 . 51518 1 198 . 1 . 1 29 29 GLU C C 13 180.424 0 . 1 . . . . . 29 GLU C . 51518 1 199 . 1 . 1 29 29 GLU CA C 13 58.84 0.22 . 1 . . . . . 29 GLU CA . 51518 1 200 . 1 . 1 29 29 GLU CB C 13 29.451 0.03 . 1 . . . . . 29 GLU CB . 51518 1 201 . 1 . 1 29 29 GLU N N 15 120.781 0.05 . 1 . . . . . 29 GLU N . 51518 1 202 . 1 . 1 30 30 ALA H H 1 8.164 0.01 . 1 . . . . . 30 ALA H . 51518 1 203 . 1 . 1 30 30 ALA HA H 1 4.064 0 . 1 . . . . . 30 ALA HA . 51518 1 204 . 1 . 1 30 30 ALA HB1 H 1 1.263 0 . 1 . . . . . 30 ALA HB1 . 51518 1 205 . 1 . 1 30 30 ALA HB2 H 1 1.263 0 . 1 . . . . . 30 ALA HB1 . 51518 1 206 . 1 . 1 30 30 ALA HB3 H 1 1.263 0 . 1 . . . . . 30 ALA HB1 . 51518 1 207 . 1 . 1 30 30 ALA C C 13 178.675 0 . 1 . . . . . 30 ALA C . 51518 1 208 . 1 . 1 30 30 ALA CA C 13 55.221 0.28 . 1 . . . . . 30 ALA CA . 51518 1 209 . 1 . 1 30 30 ALA CB C 13 19.056 0.05 . 1 . . . . . 30 ALA CB . 51518 1 210 . 1 . 1 30 30 ALA N N 15 121.276 0.03 . 1 . . . . . 30 ALA N . 51518 1 211 . 1 . 1 31 31 MET H H 1 8.281 0.01 . 1 . . . . . 31 MET H . 51518 1 212 . 1 . 1 31 31 MET C C 13 179.927 0 . 1 . . . . . 31 MET C . 51518 1 213 . 1 . 1 31 31 MET CA C 13 60.181 0 . 1 . . . . . 31 MET CA . 51518 1 214 . 1 . 1 31 31 MET CB C 13 32.52 0 . 1 . . . . . 31 MET CB . 51518 1 215 . 1 . 1 31 31 MET N N 15 114.824 0.03 . 1 . . . . . 31 MET N . 51518 1 216 . 1 . 1 32 32 ARG H H 1 7.914 0 . 1 . . . . . 32 ARG H . 51518 1 217 . 1 . 1 32 32 ARG CB C 13 28.486 0 . 1 . . . . . 32 ARG CB . 51518 1 218 . 1 . 1 32 32 ARG N N 15 119.537 0 . 1 . . . . . 32 ARG N . 51518 1 219 . 1 . 1 33 33 LYS H H 1 8.297 0.01 . 1 . . . . . 33 LYS H . 51518 1 220 . 1 . 1 33 33 LYS HA H 1 3.759 0 . 1 . . . . . 33 LYS HA . 51518 1 221 . 1 . 1 33 33 LYS HB2 H 1 1.99 0 . 2 . . . . . 33 LYS HB1 . 51518 1 222 . 1 . 1 33 33 LYS C C 13 174.807 0 . 1 . . . . . 33 LYS C . 51518 1 223 . 1 . 1 33 33 LYS CA C 13 60.605 0.11 . 1 . . . . . 33 LYS CA . 51518 1 224 . 1 . 1 33 33 LYS CB C 13 30.554 0.05 . 1 . . . . . 33 LYS CB . 51518 1 225 . 1 . 1 33 33 LYS N N 15 118.817 0.13 . 1 . . . . . 33 LYS N . 51518 1 226 . 1 . 1 34 34 LEU H H 1 7.956 0.01 . 1 . . . . . 34 LEU H . 51518 1 227 . 1 . 1 34 34 LEU HA H 1 4.084 0 . 1 . . . . . 34 LEU HA . 51518 1 228 . 1 . 1 34 34 LEU HB2 H 1 2.344 0 . 2 . . . . . 34 LEU HB1 . 51518 1 229 . 1 . 1 34 34 LEU C C 13 178.518 0 . 1 . . . . . 34 LEU C . 51518 1 230 . 1 . 1 34 34 LEU CA C 13 58.773 0.03 . 1 . . . . . 34 LEU CA . 51518 1 231 . 1 . 1 34 34 LEU CB C 13 43.252 0 . 1 . . . . . 34 LEU CB . 51518 1 232 . 1 . 1 34 34 LEU N N 15 117.806 0.04 . 1 . . . . . 34 LEU N . 51518 1 233 . 1 . 1 36 36 GLY H H 1 7.421 0.01 . 1 . . . . . 36 GLY H . 51518 1 234 . 1 . 1 36 36 GLY CA C 13 46.062 0 . 1 . . . . . 36 GLY CA . 51518 1 235 . 1 . 1 36 36 GLY N N 15 106.841 0.05 . 1 . . . . . 36 GLY N . 51518 1 236 . 1 . 1 39 39 VAL HA H 1 4.356 0.01 . 1 . . . . . 39 VAL HA . 51518 1 237 . 1 . 1 39 39 VAL HB H 1 1.893 0 . 1 . . . . . 39 VAL HB . 51518 1 238 . 1 . 1 39 39 VAL HG11 H 1 0.917 0 . 2 . . . . . 39 VAL HG1 . 51518 1 239 . 1 . 1 39 39 VAL HG12 H 1 0.917 0 . 2 . . . . . 39 VAL HG1 . 51518 1 240 . 1 . 1 39 39 VAL HG13 H 1 0.917 0 . 2 . . . . . 39 VAL HG1 . 51518 1 241 . 1 . 1 39 39 VAL HG21 H 1 0.766 0 . 2 . . . . . 39 VAL HG2 . 51518 1 242 . 1 . 1 39 39 VAL HG22 H 1 0.766 0 . 2 . . . . . 39 VAL HG2 . 51518 1 243 . 1 . 1 39 39 VAL HG23 H 1 0.766 0 . 2 . . . . . 39 VAL HG2 . 51518 1 244 . 1 . 1 39 39 VAL CA C 13 61.162 0.04 . 1 . . . . . 39 VAL CA . 51518 1 245 . 1 . 1 39 39 VAL CB C 13 33.287 0.15 . 1 . . . . . 39 VAL CB . 51518 1 246 . 1 . 1 39 39 VAL CG1 C 13 21.929 0 . 2 . . . . . 39 VAL CG1 . 51518 1 247 . 1 . 1 39 39 VAL CG2 C 13 21.368 0 . 2 . . . . . 39 VAL CG2 . 51518 1 248 . 1 . 1 40 40 GLY H H 1 9.081 0.01 . 1 . . . . . 40 GLY H . 51518 1 249 . 1 . 1 40 40 GLY C C 13 175.338 0 . 1 . . . . . 40 GLY C . 51518 1 250 . 1 . 1 40 40 GLY CA C 13 44.796 0.02 . 1 . . . . . 40 GLY CA . 51518 1 251 . 1 . 1 40 40 GLY N N 15 114.046 0.09 . 1 . . . . . 40 GLY N . 51518 1 252 . 1 . 1 42 42 ARG HA H 1 4.133 0 . 1 . . . . . 42 ARG HA . 51518 1 253 . 1 . 1 42 42 ARG HB2 H 1 1.875 0 . 2 . . . . . 42 ARG HB1 . 51518 1 254 . 1 . 1 42 42 ARG CA C 13 58.63 0.02 . 1 . . . . . 42 ARG CA . 51518 1 255 . 1 . 1 42 42 ARG CB C 13 29.371 0.01 . 1 . . . . . 42 ARG CB . 51518 1 256 . 1 . 1 43 43 ASP H H 1 7.33 0.01 . 1 . . . . . 43 ASP H . 51518 1 257 . 1 . 1 43 43 ASP C C 13 178.36 0 . 1 . . . . . 43 ASP C . 51518 1 258 . 1 . 1 43 43 ASP CA C 13 57.553 0.07 . 1 . . . . . 43 ASP CA . 51518 1 259 . 1 . 1 43 43 ASP CB C 13 40.876 0 . 1 . . . . . 43 ASP CB . 51518 1 260 . 1 . 1 43 43 ASP N N 15 118.129 0.04 . 1 . . . . . 43 ASP N . 51518 1 261 . 1 . 1 44 44 ILE HB H 1 1.824 0 . 1 . . . . . 44 ILE HB . 51518 1 262 . 1 . 1 44 44 ILE HG21 H 1 0.739 0 . 1 . . . . . 44 ILE HG2 . 51518 1 263 . 1 . 1 44 44 ILE HG22 H 1 0.739 0 . 1 . . . . . 44 ILE HG2 . 51518 1 264 . 1 . 1 44 44 ILE HG23 H 1 0.739 0 . 1 . . . . . 44 ILE HG2 . 51518 1 265 . 1 . 1 44 44 ILE HD11 H 1 0.579 0 . 1 . . . . . 44 ILE HD1 . 51518 1 266 . 1 . 1 44 44 ILE HD12 H 1 0.579 0 . 1 . . . . . 44 ILE HD1 . 51518 1 267 . 1 . 1 44 44 ILE HD13 H 1 0.579 0 . 1 . . . . . 44 ILE HD1 . 51518 1 268 . 1 . 1 44 44 ILE CB C 13 38.101 0 . 1 . . . . . 44 ILE CB . 51518 1 269 . 1 . 1 44 44 ILE CG2 C 13 15.819 0 . 1 . . . . . 44 ILE CG2 . 51518 1 270 . 1 . 1 44 44 ILE CD1 C 13 13.813 0 . 1 . . . . . 44 ILE CD1 . 51518 1 271 . 1 . 1 47 47 ILE HA H 1 3.615 0 . 1 . . . . . 47 ILE HA . 51518 1 272 . 1 . 1 47 47 ILE HB H 1 2.122 0 . 1 . . . . . 47 ILE HB . 51518 1 273 . 1 . 1 47 47 ILE HG21 H 1 0.927 0 . 1 . . . . . 47 ILE HG2 . 51518 1 274 . 1 . 1 47 47 ILE HG22 H 1 0.927 0 . 1 . . . . . 47 ILE HG2 . 51518 1 275 . 1 . 1 47 47 ILE HG23 H 1 0.927 0 . 1 . . . . . 47 ILE HG2 . 51518 1 276 . 1 . 1 47 47 ILE HD11 H 1 0.742 0 . 1 . . . . . 47 ILE HD1 . 51518 1 277 . 1 . 1 47 47 ILE HD12 H 1 0.742 0 . 1 . . . . . 47 ILE HD1 . 51518 1 278 . 1 . 1 47 47 ILE HD13 H 1 0.742 0 . 1 . . . . . 47 ILE HD1 . 51518 1 279 . 1 . 1 47 47 ILE CA C 13 65.289 0.06 . 1 . . . . . 47 ILE CA . 51518 1 280 . 1 . 1 47 47 ILE CB C 13 36.045 0 . 1 . . . . . 47 ILE CB . 51518 1 281 . 1 . 1 47 47 ILE CG2 C 13 17.998 0 . 1 . . . . . 47 ILE CG2 . 51518 1 282 . 1 . 1 47 47 ILE CD1 C 13 11.63 0 . 1 . . . . . 47 ILE CD1 . 51518 1 283 . 1 . 1 48 48 ILE H H 1 8.154 0.01 . 1 . . . . . 48 ILE H . 51518 1 284 . 1 . 1 48 48 ILE HA H 1 3.503 0 . 1 . . . . . 48 ILE HA . 51518 1 285 . 1 . 1 48 48 ILE HB H 1 2.009 0 . 1 . . . . . 48 ILE HB . 51518 1 286 . 1 . 1 48 48 ILE HG21 H 1 0.866 0 . 1 . . . . . 48 ILE HG2 . 51518 1 287 . 1 . 1 48 48 ILE HG22 H 1 0.866 0 . 1 . . . . . 48 ILE HG2 . 51518 1 288 . 1 . 1 48 48 ILE HG23 H 1 0.866 0 . 1 . . . . . 48 ILE HG2 . 51518 1 289 . 1 . 1 48 48 ILE HD11 H 1 0.667 0 . 1 . . . . . 48 ILE HD1 . 51518 1 290 . 1 . 1 48 48 ILE HD12 H 1 0.667 0 . 1 . . . . . 48 ILE HD1 . 51518 1 291 . 1 . 1 48 48 ILE HD13 H 1 0.667 0 . 1 . . . . . 48 ILE HD1 . 51518 1 292 . 1 . 1 48 48 ILE CA C 13 64.668 0.24 . 1 . . . . . 48 ILE CA . 51518 1 293 . 1 . 1 48 48 ILE CB C 13 36.167 0.09 . 1 . . . . . 48 ILE CB . 51518 1 294 . 1 . 1 48 48 ILE CG2 C 13 17.4 0 . 1 . . . . . 48 ILE CG2 . 51518 1 295 . 1 . 1 48 48 ILE CD1 C 13 11.886 0 . 1 . . . . . 48 ILE CD1 . 51518 1 296 . 1 . 1 48 48 ILE N N 15 118.605 0.1 . 1 . . . . . 48 ILE N . 51518 1 297 . 1 . 1 49 49 ARG H H 1 7.695 0.01 . 1 . . . . . 49 ARG H . 51518 1 298 . 1 . 1 49 49 ARG HA H 1 4.126 0 . 1 . . . . . 49 ARG HA . 51518 1 299 . 1 . 1 49 49 ARG HB2 H 1 1.968 0 . 2 . . . . . 49 ARG HB1 . 51518 1 300 . 1 . 1 49 49 ARG C C 13 177.666 0 . 1 . . . . . 49 ARG C . 51518 1 301 . 1 . 1 49 49 ARG CA C 13 58.821 0.11 . 1 . . . . . 49 ARG CA . 51518 1 302 . 1 . 1 49 49 ARG CB C 13 30.114 0.03 . 1 . . . . . 49 ARG CB . 51518 1 303 . 1 . 1 49 49 ARG N N 15 116.515 0.06 . 1 . . . . . 49 ARG N . 51518 1 304 . 1 . 1 50 50 ASP H H 1 7.632 0.01 . 1 . . . . . 50 ASP H . 51518 1 305 . 1 . 1 50 50 ASP HA H 1 4.541 0 . 1 . . . . . 50 ASP HA . 51518 1 306 . 1 . 1 50 50 ASP HB2 H 1 3.138 0 . 2 . . . . . 50 ASP HB1 . 51518 1 307 . 1 . 1 50 50 ASP HB3 H 1 2.918 0 . 2 . . . . . 50 ASP HB2 . 51518 1 308 . 1 . 1 50 50 ASP C C 13 177.871 0 . 1 . . . . . 50 ASP C . 51518 1 309 . 1 . 1 50 50 ASP CA C 13 56.85 0.1 . 1 . . . . . 50 ASP CA . 51518 1 310 . 1 . 1 50 50 ASP CB C 13 43.227 0.04 . 1 . . . . . 50 ASP CB . 51518 1 311 . 1 . 1 50 50 ASP N N 15 117.393 0.09 . 1 . . . . . 50 ASP N . 51518 1 312 . 1 . 1 51 51 VAL H H 1 7.739 0.01 . 1 . . . . . 51 VAL H . 51518 1 313 . 1 . 1 51 51 VAL C C 13 177.182 0 . 1 . . . . . 51 VAL C . 51518 1 314 . 1 . 1 51 51 VAL CA C 13 61.883 0.07 . 1 . . . . . 51 VAL CA . 51518 1 315 . 1 . 1 51 51 VAL CB C 13 33.555 0 . 1 . . . . . 51 VAL CB . 51518 1 316 . 1 . 1 51 51 VAL N N 15 110.16 0.11 . 1 . . . . . 51 VAL N . 51518 1 317 . 1 . 1 52 52 ASP H H 1 8.253 0.01 . 1 . . . . . 52 ASP H . 51518 1 318 . 1 . 1 52 52 ASP HA H 1 4.683 0 . 1 . . . . . 52 ASP HA . 51518 1 319 . 1 . 1 52 52 ASP HB2 H 1 2.999 0 . 2 . . . . . 52 ASP HB1 . 51518 1 320 . 1 . 1 52 52 ASP HB3 H 1 2.268 0 . 2 . . . . . 52 ASP HB2 . 51518 1 321 . 1 . 1 52 52 ASP C C 13 176.936 0 . 1 . . . . . 52 ASP C . 51518 1 322 . 1 . 1 52 52 ASP CA C 13 52.931 0.07 . 1 . . . . . 52 ASP CA . 51518 1 323 . 1 . 1 52 52 ASP CB C 13 39.367 0.01 . 1 . . . . . 52 ASP CB . 51518 1 324 . 1 . 1 52 52 ASP N N 15 120.725 0.05 . 1 . . . . . 52 ASP N . 51518 1 325 . 1 . 1 53 53 LEU H H 1 7.736 0.01 . 1 . . . . . 53 LEU H . 51518 1 326 . 1 . 1 53 53 LEU C C 13 177.009 0 . 1 . . . . . 53 LEU C . 51518 1 327 . 1 . 1 53 53 LEU N N 15 126.282 0.02 . 1 . . . . . 53 LEU N . 51518 1 328 . 1 . 1 54 54 ASN H H 1 7.971 0 . 1 . . . . . 54 ASN H . 51518 1 329 . 1 . 1 54 54 ASN HA H 1 4.831 0 . 1 . . . . . 54 ASN HA . 51518 1 330 . 1 . 1 54 54 ASN HB2 H 1 3.329 0.01 . 2 . . . . . 54 ASN HB1 . 51518 1 331 . 1 . 1 54 54 ASN HB3 H 1 2.918 0 . 2 . . . . . 54 ASN HB2 . 51518 1 332 . 1 . 1 54 54 ASN CA C 13 52.236 0.29 . 1 . . . . . 54 ASN CA . 51518 1 333 . 1 . 1 54 54 ASN CB C 13 37.28 0 . 1 . . . . . 54 ASN CB . 51518 1 334 . 1 . 1 54 54 ASN N N 15 112.924 0 . 1 . . . . . 54 ASN N . 51518 1 335 . 1 . 1 55 55 GLY H H 1 7.52 0.01 . 1 . . . . . 55 GLY H . 51518 1 336 . 1 . 1 55 55 GLY HA2 H 1 3.856 0 . 1 . . . . . 55 GLY HA . 51518 1 337 . 1 . 1 55 55 GLY HA3 H 1 3.856 0 . 1 . . . . . 55 GLY HA . 51518 1 338 . 1 . 1 55 55 GLY C C 13 176.633 0 . 1 . . . . . 55 GLY C . 51518 1 339 . 1 . 1 55 55 GLY CA C 13 47.526 0.04 . 1 . . . . . 55 GLY CA . 51518 1 340 . 1 . 1 55 55 GLY N N 15 108.785 0.05 . 1 . . . . . 55 GLY N . 51518 1 341 . 1 . 1 56 56 ASP H H 1 8.004 0.01 . 1 . . . . . 56 ASP H . 51518 1 342 . 1 . 1 56 56 ASP HA H 1 4.555 0 . 1 . . . . . 56 ASP HA . 51518 1 343 . 1 . 1 56 56 ASP HB2 H 1 3.181 0 . 2 . . . . . 56 ASP HB1 . 51518 1 344 . 1 . 1 56 56 ASP HB3 H 1 2.444 0 . 2 . . . . . 56 ASP HB2 . 51518 1 345 . 1 . 1 56 56 ASP C C 13 174.82 0 . 1 . . . . . 56 ASP C . 51518 1 346 . 1 . 1 56 56 ASP CA C 13 53.441 0.06 . 1 . . . . . 56 ASP CA . 51518 1 347 . 1 . 1 56 56 ASP CB C 13 40.359 0.02 . 1 . . . . . 56 ASP CB . 51518 1 348 . 1 . 1 56 56 ASP N N 15 119.222 0.01 . 1 . . . . . 56 ASP N . 51518 1 349 . 1 . 1 57 57 GLY H H 1 10.264 0.01 . 1 . . . . . 57 GLY H . 51518 1 350 . 1 . 1 57 57 GLY HA2 H 1 4.376 0 . 1 . . . . . 57 GLY HA . 51518 1 351 . 1 . 1 57 57 GLY HA3 H 1 4.376 0 . 1 . . . . . 57 GLY HA . 51518 1 352 . 1 . 1 57 57 GLY C C 13 177.431 0 . 1 . . . . . 57 GLY C . 51518 1 353 . 1 . 1 57 57 GLY CA C 13 45.563 0.03 . 1 . . . . . 57 GLY CA . 51518 1 354 . 1 . 1 57 57 GLY N N 15 112.168 0.03 . 1 . . . . . 57 GLY N . 51518 1 355 . 1 . 1 58 58 ARG H H 1 7.818 0.01 . 1 . . . . . 58 ARG H . 51518 1 356 . 1 . 1 58 58 ARG HA H 1 4.914 0 . 1 . . . . . 58 ARG HA . 51518 1 357 . 1 . 1 58 58 ARG HB2 H 1 1.542 0 . 2 . . . . . 58 ARG HB1 . 51518 1 358 . 1 . 1 58 58 ARG C C 13 173.083 0 . 1 . . . . . 58 ARG C . 51518 1 359 . 1 . 1 58 58 ARG CA C 13 53.908 0.14 . 1 . . . . . 58 ARG CA . 51518 1 360 . 1 . 1 58 58 ARG CB C 13 33.306 0.31 . 1 . . . . . 58 ARG CB . 51518 1 361 . 1 . 1 58 58 ARG N N 15 116.592 0.03 . 1 . . . . . 58 ARG N . 51518 1 362 . 1 . 1 59 59 VAL H H 1 9.259 0.01 . 1 . . . . . 59 VAL H . 51518 1 363 . 1 . 1 59 59 VAL HA H 1 5.079 0 . 1 . . . . . 59 VAL HA . 51518 1 364 . 1 . 1 59 59 VAL HB H 1 2.2 0.01 . 1 . . . . . 59 VAL HB . 51518 1 365 . 1 . 1 59 59 VAL HG11 H 1 1.058 0 . 2 . . . . . 59 VAL HG1 . 51518 1 366 . 1 . 1 59 59 VAL HG12 H 1 1.058 0 . 2 . . . . . 59 VAL HG1 . 51518 1 367 . 1 . 1 59 59 VAL HG13 H 1 1.058 0 . 2 . . . . . 59 VAL HG1 . 51518 1 368 . 1 . 1 59 59 VAL HG21 H 1 0.708 0 . 2 . . . . . 59 VAL HG2 . 51518 1 369 . 1 . 1 59 59 VAL HG22 H 1 0.708 0 . 2 . . . . . 59 VAL HG2 . 51518 1 370 . 1 . 1 59 59 VAL HG23 H 1 0.708 0 . 2 . . . . . 59 VAL HG2 . 51518 1 371 . 1 . 1 59 59 VAL C C 13 174.6 0 . 1 . . . . . 59 VAL C . 51518 1 372 . 1 . 1 59 59 VAL CA C 13 61.313 0.03 . 1 . . . . . 59 VAL CA . 51518 1 373 . 1 . 1 59 59 VAL CB C 13 32.478 0.21 . 1 . . . . . 59 VAL CB . 51518 1 374 . 1 . 1 59 59 VAL CG1 C 13 21.051 0 . 2 . . . . . 59 VAL CG1 . 51518 1 375 . 1 . 1 59 59 VAL CG2 C 13 21.103 0 . 2 . . . . . 59 VAL CG2 . 51518 1 376 . 1 . 1 59 59 VAL N N 15 125.871 0.05 . 1 . . . . . 59 VAL N . 51518 1 377 . 1 . 1 60 60 ASP H H 1 8.735 0.01 . 1 . . . . . 60 ASP H . 51518 1 378 . 1 . 1 60 60 ASP HA H 1 5.183 0 . 1 . . . . . 60 ASP HA . 51518 1 379 . 1 . 1 60 60 ASP HB2 H 1 3.398 0 . 2 . . . . . 60 ASP HB1 . 51518 1 380 . 1 . 1 60 60 ASP HB3 H 1 2.712 0 . 2 . . . . . 60 ASP HB2 . 51518 1 381 . 1 . 1 60 60 ASP C C 13 175.809 0 . 1 . . . . . 60 ASP C . 51518 1 382 . 1 . 1 60 60 ASP CA C 13 52.58 0.07 . 1 . . . . . 60 ASP CA . 51518 1 383 . 1 . 1 60 60 ASP CB C 13 41.566 0.02 . 1 . . . . . 60 ASP CB . 51518 1 384 . 1 . 1 60 60 ASP N N 15 128.023 0.06 . 1 . . . . . 60 ASP N . 51518 1 385 . 1 . 1 61 61 PHE H H 1 8.743 0.01 . 1 . . . . . 61 PHE H . 51518 1 386 . 1 . 1 61 61 PHE C C 13 175.897 0 . 1 . . . . . 61 PHE C . 51518 1 387 . 1 . 1 61 61 PHE CA C 13 57.071 0 . 1 . . . . . 61 PHE CA . 51518 1 388 . 1 . 1 61 61 PHE N N 15 118.01 0.04 . 1 . . . . . 61 PHE N . 51518 1 389 . 1 . 1 62 62 GLU HA H 1 3.94 0 . 1 . . . . . 62 GLU HA . 51518 1 390 . 1 . 1 62 62 GLU HB2 H 1 2.135 0 . 2 . . . . . 62 GLU HB1 . 51518 1 391 . 1 . 1 62 62 GLU CA C 13 59.631 0 . 1 . . . . . 62 GLU CA . 51518 1 392 . 1 . 1 62 62 GLU CB C 13 29.28 0 . 1 . . . . . 62 GLU CB . 51518 1 393 . 1 . 1 63 63 GLU H H 1 7.816 0.01 . 1 . . . . . 63 GLU H . 51518 1 394 . 1 . 1 63 63 GLU HA H 1 3.948 0 . 1 . . . . . 63 GLU HA . 51518 1 395 . 1 . 1 63 63 GLU HB2 H 1 2.544 0 . 2 . . . . . 63 GLU HB1 . 51518 1 396 . 1 . 1 63 63 GLU HB3 H 1 2.133 0 . 2 . . . . . 63 GLU HB2 . 51518 1 397 . 1 . 1 63 63 GLU C C 13 179.454 0 . 1 . . . . . 63 GLU C . 51518 1 398 . 1 . 1 63 63 GLU CA C 13 59.091 0.33 . 1 . . . . . 63 GLU CA . 51518 1 399 . 1 . 1 63 63 GLU CB C 13 29.641 0.04 . 1 . . . . . 63 GLU CB . 51518 1 400 . 1 . 1 63 63 GLU N N 15 118.816 0.07 . 1 . . . . . 63 GLU N . 51518 1 401 . 1 . 1 64 64 PHE H H 1 8.777 0.01 . 1 . . . . . 64 PHE H . 51518 1 402 . 1 . 1 64 64 PHE C C 13 179.687 0 . 1 . . . . . 64 PHE C . 51518 1 403 . 1 . 1 64 64 PHE N N 15 124.391 0.03 . 1 . . . . . 64 PHE N . 51518 1 404 . 1 . 1 65 65 VAL H H 1 8.468 0.01 . 1 . . . . . 65 VAL H . 51518 1 405 . 1 . 1 65 65 VAL HA H 1 3.066 0 . 1 . . . . . 65 VAL HA . 51518 1 406 . 1 . 1 65 65 VAL HB H 1 1.863 0.01 . 1 . . . . . 65 VAL HB . 51518 1 407 . 1 . 1 65 65 VAL HG11 H 1 0.677 0 . 2 . . . . . 65 VAL HG1 . 51518 1 408 . 1 . 1 65 65 VAL HG12 H 1 0.677 0 . 2 . . . . . 65 VAL HG1 . 51518 1 409 . 1 . 1 65 65 VAL HG13 H 1 0.677 0 . 2 . . . . . 65 VAL HG1 . 51518 1 410 . 1 . 1 65 65 VAL HG21 H 1 0.344 0 . 2 . . . . . 65 VAL HG2 . 51518 1 411 . 1 . 1 65 65 VAL HG22 H 1 0.344 0 . 2 . . . . . 65 VAL HG2 . 51518 1 412 . 1 . 1 65 65 VAL HG23 H 1 0.344 0 . 2 . . . . . 65 VAL HG2 . 51518 1 413 . 1 . 1 65 65 VAL C C 13 176.145 0 . 1 . . . . . 65 VAL C . 51518 1 414 . 1 . 1 65 65 VAL CA C 13 67.166 0.1 . 1 . . . . . 65 VAL CA . 51518 1 415 . 1 . 1 65 65 VAL CB C 13 31.206 0.01 . 1 . . . . . 65 VAL CB . 51518 1 416 . 1 . 1 65 65 VAL CG1 C 13 21.169 0 . 2 . . . . . 65 VAL CG1 . 51518 1 417 . 1 . 1 65 65 VAL CG2 C 13 23.36 0 . 2 . . . . . 65 VAL CG2 . 51518 1 418 . 1 . 1 65 65 VAL N N 15 120.107 0.04 . 1 . . . . . 65 VAL N . 51518 1 419 . 1 . 1 66 66 ARG H H 1 7.578 0.01 . 1 . . . . . 66 ARG H . 51518 1 420 . 1 . 1 66 66 ARG C C 13 179.317 0 . 1 . . . . . 66 ARG C . 51518 1 421 . 1 . 1 66 66 ARG CA C 13 59.539 0 . 1 . . . . . 66 ARG CA . 51518 1 422 . 1 . 1 66 66 ARG CB C 13 29.361 0 . 1 . . . . . 66 ARG CB . 51518 1 423 . 1 . 1 66 66 ARG N N 15 119.54 0.05 . 1 . . . . . 66 ARG N . 51518 1 424 . 1 . 1 67 67 MET HA H 1 4.03 0 . 1 . . . . . 67 MET HA . 51518 1 425 . 1 . 1 67 67 MET CA C 13 58.737 0.1 . 1 . . . . . 67 MET CA . 51518 1 426 . 1 . 1 68 68 MET H H 1 7.367 0.01 . 1 . . . . . 68 MET H . 51518 1 427 . 1 . 1 68 68 MET HA H 1 4.329 0 . 1 . . . . . 68 MET HA . 51518 1 428 . 1 . 1 68 68 MET C C 13 176.768 0 . 1 . . . . . 68 MET C . 51518 1 429 . 1 . 1 68 68 MET CA C 13 54.617 0.05 . 1 . . . . . 68 MET CA . 51518 1 430 . 1 . 1 68 68 MET CB C 13 31.854 0 . 1 . . . . . 68 MET CB . 51518 1 431 . 1 . 1 68 68 MET N N 15 111.945 0.1 . 1 . . . . . 68 MET N . 51518 1 432 . 1 . 1 69 69 SER H H 1 7.483 0.01 . 1 . . . . . 69 SER H . 51518 1 433 . 1 . 1 69 69 SER HA H 1 4.581 0 . 1 . . . . . 69 SER HA . 51518 1 434 . 1 . 1 69 69 SER HB2 H 1 3.872 0 . 2 . . . . . 69 SER HB1 . 51518 1 435 . 1 . 1 69 69 SER C C 13 176.384 0 . 1 . . . . . 69 SER C . 51518 1 436 . 1 . 1 69 69 SER CA C 13 58.523 0.06 . 1 . . . . . 69 SER CA . 51518 1 437 . 1 . 1 69 69 SER CB C 13 64.207 0.01 . 1 . . . . . 69 SER CB . 51518 1 438 . 1 . 1 69 69 SER N N 15 113.677 0.05 . 1 . . . . . 69 SER N . 51518 1 439 . 1 . 1 70 70 ARG H H 1 7.259 0.01 . 1 . . . . . 70 ARG H . 51518 1 440 . 1 . 1 70 70 ARG C C 13 173.312 0 . 1 . . . . . 70 ARG C . 51518 1 441 . 1 . 1 70 70 ARG CA C 13 58.046 0.12 . 1 . . . . . 70 ARG CA . 51518 1 442 . 1 . 1 70 70 ARG CB C 13 31.117 0 . 1 . . . . . 70 ARG CB . 51518 1 443 . 1 . 1 70 70 ARG N N 15 126.911 0.04 . 1 . . . . . 70 ARG N . 51518 1 stop_ save_