data_5223 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5223 _Entry.Title ; SH3 domain of human Lck tyrosine kinase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-12-04 _Entry.Accession_date 2001-12-04 _Entry.Last_release_date 2002-06-13 _Entry.Original_release_date 2002-06-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 K. Schweimer . . . 5223 2 S. Hoffmann . . . 5223 3 F. Bauer . . . 5223 4 U. Friedrich . . . 5223 5 C. Kardinal . . . 5223 6 S. Feller . M. . 5223 7 B. Biesinger . . . 5223 8 H. Sticht . . . 5223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 430 5223 '13C chemical shifts' 178 5223 '15N chemical shifts' 68 5223 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-06-13 2001-12-04 original author . 5223 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5223 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21952327 _Citation.DOI . _Citation.PubMed_ID 11955060 _Citation.Full_citation . _Citation.Title ; Structural Investigation of the Binding of a Herpesviral Protein to the SH3 Domain of Tyrosine Kinase Lck ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 16 _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 5120 _Citation.Page_last 5130 _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 K. Schweimer . . . 5223 1 2 S. Hoffmann . . . 5223 1 3 F. Bauer . . . 5223 1 4 U. Friedrich . . . 5223 1 5 C. Kardinal . . . 5223 1 6 S. Feller . M. . 5223 1 7 B. Biesinger . . . 5223 1 8 H. Sticht . . . 5223 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SH3 domain' 5223 1 'tyrosine kinase' 5223 1 'signal transduction' 5223 1 Lck 5223 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_LckSH3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_LckSH3 _Assembly.Entry_ID 5223 _Assembly.ID 1 _Assembly.Name 'SH3 domain of the tyrosine-protein kinase Lck' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 present' _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 5223 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 LckSH3 1 $LckSH3 . . . native . . . . . 5223 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SH3 domain of the tyrosine-protein kinase Lck' system 5223 1 LckSH3 abbreviation 5223 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LckSH3 _Entity.Sf_category entity _Entity.Sf_framecode LckSH3 _Entity.Entry_ID 5223 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SH3 domain of the tyrosine-protein kinase Lck' _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 ; GSPLQDNLVIALHSYEPSHD GDLGFEKGEQLRILEQSGEW WKAQSLTTGQEGFIPFNFVA KAN ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 BMRB 4860 . Lck . . . . . 98.41 126 100.00 100.00 2.69e-36 . . . . 5223 1 2 no BMRB 5794 . LckSH32 . . . . . 100.00 169 98.41 98.41 4.12e-36 . . . . 5223 1 3 no PDB 1H92 . "Sh3 Domain Of Human Lck Tyrosine Kinase" . . . . . 100.00 63 100.00 100.00 1.48e-37 . . . . 5223 1 4 no PDB 1KIK . "Sh3 Domain Of Lymphocyte Specific Kinase (Lck)" . . . . . 88.89 57 100.00 100.00 4.35e-32 . . . . 5223 1 5 no PDB 1LCK . "Sh3-Sh2 Domain Fragment Of Human P56-Lck Tyrosine Kinase Complexed With The 10 Residue Synthetic Phosphotyrosyl Peptide Tegqpyq" . . . . . 100.00 175 98.41 98.41 4.94e-36 . . . . 5223 1 6 no PDB 1X27 . "Crystal Structure Of Lck Sh2-Sh3 With Sh2 Binding Site Of P130cas" . . . . . 90.48 167 100.00 100.00 3.62e-32 . . . . 5223 1 7 no PDB 2IIM . "Sh3 Domain Of Human Lck" . . . . . 98.41 62 100.00 100.00 1.22e-36 . . . . 5223 1 8 no PDB 4D8K . "Crystal Structure Of A Sh3-Sh2 Domains Of A Lymphocyte-Specific Protein Tyrosine Kinase (Lck) From Homo Sapiens At 2.36 A Resol" . . . . . 100.00 175 98.41 98.41 5.93e-36 . . . . 5223 1 9 no DBJ BAC40086 . "unnamed protein product [Mus musculus]" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 10 no DBJ BAG64189 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 536 98.41 98.41 7.20e-34 . . . . 5223 1 11 no DBJ BAI45973 . "lymphocyte-specific protein tyrosine kinase [synthetic construct]" . . . . . 100.00 509 98.41 98.41 4.75e-34 . . . . 5223 1 12 no EMBL CAA27234 . "unnamed protein product [Mus musculus]" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 13 no EMBL CAA28691 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 507 98.41 98.41 3.06e-34 . . . . 5223 1 14 no EMBL CAA32211 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 509 98.41 98.41 4.75e-34 . . . . 5223 1 15 no EMBL CAC44027 . "lck protein [Hylobates sp.]" . . . . . 100.00 509 98.41 98.41 4.44e-34 . . . . 5223 1 16 no EMBL CAI23831 . "proto-oncogene tyrosine-protein kinase LCK [Homo sapiens]" . . . . . 92.06 516 100.00 100.00 2.44e-31 . . . . 5223 1 17 no GB AAA18225 . "lymphocyte-specific protein tyrosine kinase [Homo sapiens]" . . . . . 100.00 512 98.41 98.41 4.58e-34 . . . . 5223 1 18 no GB AAB59674 . "lymphocyte-specific protein tyrosine kinase [Mus musculus]" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 19 no GB AAC50287 . "p56lck [Homo sapiens]" . . . . . 100.00 363 98.41 98.41 1.96e-34 . . . . 5223 1 20 no GB AAF34794 . "tyrosine kinase LCK, partial [Homo sapiens]" . . . . . 100.00 496 98.41 98.41 3.64e-34 . . . . 5223 1 21 no GB AAH11474 . "Lck protein [Mus musculus]" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 22 no PRF 1203381A . "kinase p56tck,protein Tyr" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 23 no PRF 2201317A . "protein Tyr kinase p56lck" . . . . . 100.00 363 98.41 98.41 1.96e-34 . . . . 5223 1 24 no REF NP_001036236 . "tyrosine-protein kinase Lck [Homo sapiens]" . . . . . 100.00 509 98.41 98.41 4.75e-34 . . . . 5223 1 25 no REF NP_001094179 . "proto-oncogene tyrosine-protein kinase LCK [Rattus norvegicus]" . . . . . 100.00 509 98.41 98.41 3.98e-34 . . . . 5223 1 26 no REF NP_001155904 . "proto-oncogene tyrosine-protein kinase LCK isoform a [Mus musculus]" . . . . . 100.00 520 98.41 98.41 4.11e-34 . . . . 5223 1 27 no REF NP_001155905 . "proto-oncogene tyrosine-protein kinase LCK isoform b [Mus musculus]" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 28 no REF NP_005347 . "tyrosine-protein kinase Lck [Homo sapiens]" . . . . . 100.00 509 98.41 98.41 4.75e-34 . . . . 5223 1 29 no SP P06239 . "RecName: Full=Tyrosine-protein kinase Lck; AltName: Full=Leukocyte C-terminal Src kinase; Short=LSK; AltName: Full=Lymphocyte c" . . . . . 100.00 509 98.41 98.41 4.75e-34 . . . . 5223 1 30 no SP P06240 . "RecName: Full=Proto-oncogene tyrosine-protein kinase LCK; AltName: Full=Leukocyte C-terminal Src kinase; Short=LSK; AltName: Fu" . . . . . 100.00 509 98.41 98.41 4.10e-34 . . . . 5223 1 31 no SP Q01621 . "RecName: Full=Proto-oncogene tyrosine-protein kinase LCK; AltName: Full=Lymphocyte cell-specific protein-tyrosine kinase; AltNa" . . . . . 100.00 509 98.41 98.41 3.98e-34 . . . . 5223 1 32 no TPE CAD55807 . "TPA: protein tyrosine kinase [Homo sapiens]" . . . . . 100.00 509 98.41 98.41 4.75e-34 . . . . 5223 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH3 domain of the tyrosine-protein kinase Lck' common 5223 1 LckSH3 abbreviation 5223 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 . GLY . 5223 1 2 . SER . 5223 1 3 . PRO . 5223 1 4 . LEU . 5223 1 5 . GLN . 5223 1 6 . ASP . 5223 1 7 . ASN . 5223 1 8 . LEU . 5223 1 9 . VAL . 5223 1 10 . ILE . 5223 1 11 . ALA . 5223 1 12 . LEU . 5223 1 13 . HIS . 5223 1 14 . SER . 5223 1 15 . TYR . 5223 1 16 . GLU . 5223 1 17 . PRO . 5223 1 18 . SER . 5223 1 19 . HIS . 5223 1 20 . ASP . 5223 1 21 . GLY . 5223 1 22 . ASP . 5223 1 23 . LEU . 5223 1 24 . GLY . 5223 1 25 . PHE . 5223 1 26 . GLU . 5223 1 27 . LYS . 5223 1 28 . GLY . 5223 1 29 . GLU . 5223 1 30 . GLN . 5223 1 31 . LEU . 5223 1 32 . ARG . 5223 1 33 . ILE . 5223 1 34 . LEU . 5223 1 35 . GLU . 5223 1 36 . GLN . 5223 1 37 . SER . 5223 1 38 . GLY . 5223 1 39 . GLU . 5223 1 40 . TRP . 5223 1 41 . TRP . 5223 1 42 . LYS . 5223 1 43 . ALA . 5223 1 44 . GLN . 5223 1 45 . SER . 5223 1 46 . LEU . 5223 1 47 . THR . 5223 1 48 . THR . 5223 1 49 . GLY . 5223 1 50 . GLN . 5223 1 51 . GLU . 5223 1 52 . GLY . 5223 1 53 . PHE . 5223 1 54 . ILE . 5223 1 55 . PRO . 5223 1 56 . PHE . 5223 1 57 . ASN . 5223 1 58 . PHE . 5223 1 59 . VAL . 5223 1 60 . ALA . 5223 1 61 . LYS . 5223 1 62 . ALA . 5223 1 63 . ASN . 5223 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 . GLY 1 1 5223 1 . SER 2 2 5223 1 . PRO 3 3 5223 1 . LEU 4 4 5223 1 . GLN 5 5 5223 1 . ASP 6 6 5223 1 . ASN 7 7 5223 1 . LEU 8 8 5223 1 . VAL 9 9 5223 1 . ILE 10 10 5223 1 . ALA 11 11 5223 1 . LEU 12 12 5223 1 . HIS 13 13 5223 1 . SER 14 14 5223 1 . TYR 15 15 5223 1 . GLU 16 16 5223 1 . PRO 17 17 5223 1 . SER 18 18 5223 1 . HIS 19 19 5223 1 . ASP 20 20 5223 1 . GLY 21 21 5223 1 . ASP 22 22 5223 1 . LEU 23 23 5223 1 . GLY 24 24 5223 1 . PHE 25 25 5223 1 . GLU 26 26 5223 1 . LYS 27 27 5223 1 . GLY 28 28 5223 1 . GLU 29 29 5223 1 . GLN 30 30 5223 1 . LEU 31 31 5223 1 . ARG 32 32 5223 1 . ILE 33 33 5223 1 . LEU 34 34 5223 1 . GLU 35 35 5223 1 . GLN 36 36 5223 1 . SER 37 37 5223 1 . GLY 38 38 5223 1 . GLU 39 39 5223 1 . TRP 40 40 5223 1 . TRP 41 41 5223 1 . LYS 42 42 5223 1 . ALA 43 43 5223 1 . GLN 44 44 5223 1 . SER 45 45 5223 1 . LEU 46 46 5223 1 . THR 47 47 5223 1 . THR 48 48 5223 1 . GLY 49 49 5223 1 . GLN 50 50 5223 1 . GLU 51 51 5223 1 . GLY 52 52 5223 1 . PHE 53 53 5223 1 . ILE 54 54 5223 1 . PRO 55 55 5223 1 . PHE 56 56 5223 1 . ASN 57 57 5223 1 . PHE 58 58 5223 1 . VAL 59 59 5223 1 . ALA 60 60 5223 1 . LYS 61 61 5223 1 . ALA 62 62 5223 1 . ASN 63 63 5223 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 5223 _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 $LckSH3 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . intracellular . . . . . . . . 5223 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 5223 _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 $LckSH3 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21 . . . . . . . . . . . . . . . . . . . . . . 5223 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5223 _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 'SH3 domain of the tyrosine-protein kinase Lck' . . . 1 $LckSH3 . . 1.2 . . mM . . . . 5223 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5223 _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 6.4 0.2 n/a 5223 1 temperature 298 0.5 K 5223 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5223 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . save_ save_NDEE _Software.Sf_category software _Software.Sf_framecode NDEE _Software.Entry_ID 5223 _Software.ID 2 _Software.Name NDEE _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5223 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5223 _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 NMR_spectrometer Bruker DRX . 600 . . . 5223 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 5223 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 2 '3D 13C-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 3 '2D 15N-filtered NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 4 '3D CT-HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 5 '3D CT-HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 6 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 7 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 8 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 9 '3D HBHA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 10 '3D C(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 11 '3D H(CCO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 12 '1H-13C CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 13 '3D H(C)CH-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5223 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 15N-filtered NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CT-HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CT-HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D C(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D H(CCO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '1H-13C CT-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5223 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D H(C)CH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5223 _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 . . . . . . . . . 5223 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5223 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5223 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5223 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5223 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PRO HA H 1 4.461 0.02 . . . . . . . . . . 5223 1 2 . 1 1 3 3 PRO HB2 H 1 2.318 0.02 . . . . . . . . . . 5223 1 3 . 1 1 3 3 PRO HB3 H 1 1.913 0.02 . . . . . . . . . . 5223 1 4 . 1 1 3 3 PRO HG2 H 1 2.026 0.02 . . . . . . . . . . 5223 1 5 . 1 1 3 3 PRO HG3 H 1 2.026 0.02 . . . . . . . . . . 5223 1 6 . 1 1 3 3 PRO HD2 H 1 3.854 0.02 . . . . . . . . . . 5223 1 7 . 1 1 3 3 PRO HD3 H 1 3.749 0.02 . . . . . . . . . . 5223 1 8 . 1 1 3 3 PRO CA C 13 63.538 0.2 . . . . . . . . . . 5223 1 9 . 1 1 3 3 PRO CB C 13 32.091 0.2 . . . . . . . . . . 5223 1 10 . 1 1 3 3 PRO CG C 13 27.404 0.2 . . . . . . . . . . 5223 1 11 . 1 1 3 3 PRO CD C 13 50.845 0.2 . . . . . . . . . . 5223 1 12 . 1 1 4 4 LEU H H 1 8.237 0.02 . . . . . . . . . . 5223 1 13 . 1 1 4 4 LEU HA H 1 4.283 0.02 . . . . . . . . . . 5223 1 14 . 1 1 4 4 LEU HB2 H 1 1.623 0.02 . . . . . . . . . . 5223 1 15 . 1 1 4 4 LEU HB3 H 1 1.567 0.02 . . . . . . . . . . 5223 1 16 . 1 1 4 4 LEU HG H 1 1.627 0.02 . . . . . . . . . . 5223 1 17 . 1 1 4 4 LEU HD11 H 1 0.867 0.02 . . . . . . . . . . 5223 1 18 . 1 1 4 4 LEU HD12 H 1 0.867 0.02 . . . . . . . . . . 5223 1 19 . 1 1 4 4 LEU HD13 H 1 0.867 0.02 . . . . . . . . . . 5223 1 20 . 1 1 4 4 LEU HD21 H 1 0.911 0.02 . . . . . . . . . . 5223 1 21 . 1 1 4 4 LEU HD22 H 1 0.911 0.02 . . . . . . . . . . 5223 1 22 . 1 1 4 4 LEU HD23 H 1 0.911 0.02 . . . . . . . . . . 5223 1 23 . 1 1 4 4 LEU CA C 13 55.472 0.2 . . . . . . . . . . 5223 1 24 . 1 1 4 4 LEU CB C 13 42.166 0.2 . . . . . . . . . . 5223 1 25 . 1 1 4 4 LEU CG C 13 27.153 0.2 . . . . . . . . . . 5223 1 26 . 1 1 4 4 LEU CD1 C 13 23.519 0.2 . . . . . . . . . . 5223 1 27 . 1 1 4 4 LEU CD2 C 13 24.939 0.2 . . . . . . . . . . 5223 1 28 . 1 1 4 4 LEU N N 15 121.503 0.2 . . . . . . . . . . 5223 1 29 . 1 1 5 5 GLN H H 1 8.195 0.02 . . . . . . . . . . 5223 1 30 . 1 1 5 5 GLN HA H 1 4.330 0.02 . . . . . . . . . . 5223 1 31 . 1 1 5 5 GLN HB2 H 1 2.108 0.02 . . . . . . . . . . 5223 1 32 . 1 1 5 5 GLN HB3 H 1 1.981 0.02 . . . . . . . . . . 5223 1 33 . 1 1 5 5 GLN HG2 H 1 2.348 0.02 . . . . . . . . . . 5223 1 34 . 1 1 5 5 GLN HG3 H 1 2.348 0.02 . . . . . . . . . . 5223 1 35 . 1 1 5 5 GLN HE21 H 1 6.847 0.02 . . . . . . . . . . 5223 1 36 . 1 1 5 5 GLN HE22 H 1 7.530 0.02 . . . . . . . . . . 5223 1 37 . 1 1 5 5 GLN CA C 13 55.809 0.2 . . . . . . . . . . 5223 1 38 . 1 1 5 5 GLN CB C 13 29.707 0.2 . . . . . . . . . . 5223 1 39 . 1 1 5 5 GLN CG C 13 33.884 0.2 . . . . . . . . . . 5223 1 40 . 1 1 5 5 GLN N N 15 120.259 0.2 . . . . . . . . . . 5223 1 41 . 1 1 5 5 GLN NE2 N 15 112.394 0.2 . . . . . . . . . . 5223 1 42 . 1 1 6 6 ASP H H 1 8.290 0.02 . . . . . . . . . . 5223 1 43 . 1 1 6 6 ASP HA H 1 4.591 0.02 . . . . . . . . . . 5223 1 44 . 1 1 6 6 ASP HB2 H 1 2.631 0.02 . . . . . . . . . . 5223 1 45 . 1 1 6 6 ASP HB3 H 1 2.601 0.02 . . . . . . . . . . 5223 1 46 . 1 1 6 6 ASP CA C 13 54.413 0.2 . . . . . . . . . . 5223 1 47 . 1 1 6 6 ASP CB C 13 41.404 0.2 . . . . . . . . . . 5223 1 48 . 1 1 6 6 ASP N N 15 121.586 0.2 . . . . . . . . . . 5223 1 49 . 1 1 7 7 ASN H H 1 8.511 0.02 . . . . . . . . . . 5223 1 50 . 1 1 7 7 ASN HA H 1 4.719 0.02 . . . . . . . . . . 5223 1 51 . 1 1 7 7 ASN HB2 H 1 3.007 0.02 . . . . . . . . . . 5223 1 52 . 1 1 7 7 ASN HB3 H 1 2.906 0.02 . . . . . . . . . . 5223 1 53 . 1 1 7 7 ASN HD21 H 1 6.651 0.02 . . . . . . . . . . 5223 1 54 . 1 1 7 7 ASN HD22 H 1 7.347 0.02 . . . . . . . . . . 5223 1 55 . 1 1 7 7 ASN CA C 13 52.636 0.2 . . . . . . . . . . 5223 1 56 . 1 1 7 7 ASN CB C 13 38.085 0.2 . . . . . . . . . . 5223 1 57 . 1 1 7 7 ASN N N 15 119.504 0.2 . . . . . . . . . . 5223 1 58 . 1 1 7 7 ASN ND2 N 15 110.256 0.2 . . . . . . . . . . 5223 1 59 . 1 1 8 8 LEU H H 1 7.910 0.02 . . . . . . . . . . 5223 1 60 . 1 1 8 8 LEU HA H 1 5.222 0.02 . . . . . . . . . . 5223 1 61 . 1 1 8 8 LEU HB2 H 1 1.713 0.02 . . . . . . . . . . 5223 1 62 . 1 1 8 8 LEU HB3 H 1 1.429 0.02 . . . . . . . . . . 5223 1 63 . 1 1 8 8 LEU HG H 1 1.570 0.02 . . . . . . . . . . 5223 1 64 . 1 1 8 8 LEU HD11 H 1 0.810 0.02 . . . . . . . . . . 5223 1 65 . 1 1 8 8 LEU HD12 H 1 0.810 0.02 . . . . . . . . . . 5223 1 66 . 1 1 8 8 LEU HD13 H 1 0.810 0.02 . . . . . . . . . . 5223 1 67 . 1 1 8 8 LEU HD21 H 1 0.886 0.02 . . . . . . . . . . 5223 1 68 . 1 1 8 8 LEU HD22 H 1 0.886 0.02 . . . . . . . . . . 5223 1 69 . 1 1 8 8 LEU HD23 H 1 0.886 0.02 . . . . . . . . . . 5223 1 70 . 1 1 8 8 LEU CA C 13 54.266 0.2 . . . . . . . . . . 5223 1 71 . 1 1 8 8 LEU CB C 13 43.836 0.2 . . . . . . . . . . 5223 1 72 . 1 1 8 8 LEU CG C 13 27.126 0.2 . . . . . . . . . . 5223 1 73 . 1 1 8 8 LEU CD1 C 13 24.028 0.2 . . . . . . . . . . 5223 1 74 . 1 1 8 8 LEU CD2 C 13 25.203 0.2 . . . . . . . . . . 5223 1 75 . 1 1 8 8 LEU N N 15 121.456 0.2 . . . . . . . . . . 5223 1 76 . 1 1 9 9 VAL H H 1 9.068 0.02 . . . . . . . . . . 5223 1 77 . 1 1 9 9 VAL HA H 1 4.982 0.02 . . . . . . . . . . 5223 1 78 . 1 1 9 9 VAL HB H 1 2.059 0.02 . . . . . . . . . . 5223 1 79 . 1 1 9 9 VAL HG11 H 1 0.630 0.02 . . . . . . . . . . 5223 1 80 . 1 1 9 9 VAL HG12 H 1 0.630 0.02 . . . . . . . . . . 5223 1 81 . 1 1 9 9 VAL HG13 H 1 0.630 0.02 . . . . . . . . . . 5223 1 82 . 1 1 9 9 VAL HG21 H 1 0.824 0.02 . . . . . . . . . . 5223 1 83 . 1 1 9 9 VAL HG22 H 1 0.824 0.02 . . . . . . . . . . 5223 1 84 . 1 1 9 9 VAL HG23 H 1 0.824 0.02 . . . . . . . . . . 5223 1 85 . 1 1 9 9 VAL CA C 13 58.800 0.2 . . . . . . . . . . 5223 1 86 . 1 1 9 9 VAL CB C 13 36.395 0.2 . . . . . . . . . . 5223 1 87 . 1 1 9 9 VAL CG1 C 13 19.350 0.2 . . . . . . . . . . 5223 1 88 . 1 1 9 9 VAL CG2 C 13 21.714 0.2 . . . . . . . . . . 5223 1 89 . 1 1 9 9 VAL N N 15 116.093 0.2 . . . . . . . . . . 5223 1 90 . 1 1 10 10 ILE H H 1 8.978 0.02 . . . . . . . . . . 5223 1 91 . 1 1 10 10 ILE HA H 1 4.939 0.02 . . . . . . . . . . 5223 1 92 . 1 1 10 10 ILE HB H 1 1.594 0.02 . . . . . . . . . . 5223 1 93 . 1 1 10 10 ILE HG12 H 1 1.379 0.02 . . . . . . . . . . 5223 1 94 . 1 1 10 10 ILE HG13 H 1 1.070 0.02 . . . . . . . . . . 5223 1 95 . 1 1 10 10 ILE HG21 H 1 0.805 0.02 . . . . . . . . . . 5223 1 96 . 1 1 10 10 ILE HG22 H 1 0.805 0.02 . . . . . . . . . . 5223 1 97 . 1 1 10 10 ILE HG23 H 1 0.805 0.02 . . . . . . . . . . 5223 1 98 . 1 1 10 10 ILE HD11 H 1 0.835 0.02 . . . . . . . . . . 5223 1 99 . 1 1 10 10 ILE HD12 H 1 0.835 0.02 . . . . . . . . . . 5223 1 100 . 1 1 10 10 ILE HD13 H 1 0.835 0.02 . . . . . . . . . . 5223 1 101 . 1 1 10 10 ILE CA C 13 58.319 0.2 . . . . . . . . . . 5223 1 102 . 1 1 10 10 ILE CB C 13 41.439 0.2 . . . . . . . . . . 5223 1 103 . 1 1 10 10 ILE CG1 C 13 28.179 0.2 . . . . . . . . . . 5223 1 104 . 1 1 10 10 ILE CG2 C 13 17.040 0.2 . . . . . . . . . . 5223 1 105 . 1 1 10 10 ILE CD1 C 13 13.303 0.2 . . . . . . . . . . 5223 1 106 . 1 1 10 10 ILE N N 15 118.484 0.2 . . . . . . . . . . 5223 1 107 . 1 1 11 11 ALA H H 1 8.565 0.02 . . . . . . . . . . 5223 1 108 . 1 1 11 11 ALA HA H 1 4.564 0.02 . . . . . . . . . . 5223 1 109 . 1 1 11 11 ALA HB1 H 1 1.710 0.02 . . . . . . . . . . 5223 1 110 . 1 1 11 11 ALA HB2 H 1 1.710 0.02 . . . . . . . . . . 5223 1 111 . 1 1 11 11 ALA HB3 H 1 1.710 0.02 . . . . . . . . . . 5223 1 112 . 1 1 11 11 ALA CA C 13 52.561 0.2 . . . . . . . . . . 5223 1 113 . 1 1 11 11 ALA CB C 13 21.047 0.2 . . . . . . . . . . 5223 1 114 . 1 1 11 11 ALA N N 15 126.352 0.2 . . . . . . . . . . 5223 1 115 . 1 1 12 12 LEU H H 1 9.459 0.02 . . . . . . . . . . 5223 1 116 . 1 1 12 12 LEU HA H 1 4.055 0.02 . . . . . . . . . . 5223 1 117 . 1 1 12 12 LEU HB2 H 1 1.246 0.02 . . . . . . . . . . 5223 1 118 . 1 1 12 12 LEU HB3 H 1 1.077 0.02 . . . . . . . . . . 5223 1 119 . 1 1 12 12 LEU HG H 1 1.380 0.02 . . . . . . . . . . 5223 1 120 . 1 1 12 12 LEU HD11 H 1 0.686 0.02 . . . . . . . . . . 5223 1 121 . 1 1 12 12 LEU HD12 H 1 0.686 0.02 . . . . . . . . . . 5223 1 122 . 1 1 12 12 LEU HD13 H 1 0.686 0.02 . . . . . . . . . . 5223 1 123 . 1 1 12 12 LEU HD21 H 1 0.711 0.02 . . . . . . . . . . 5223 1 124 . 1 1 12 12 LEU HD22 H 1 0.711 0.02 . . . . . . . . . . 5223 1 125 . 1 1 12 12 LEU HD23 H 1 0.711 0.02 . . . . . . . . . . 5223 1 126 . 1 1 12 12 LEU CA C 13 55.647 0.2 . . . . . . . . . . 5223 1 127 . 1 1 12 12 LEU CB C 13 43.301 0.2 . . . . . . . . . . 5223 1 128 . 1 1 12 12 LEU CG C 13 26.841 0.2 . . . . . . . . . . 5223 1 129 . 1 1 12 12 LEU CD1 C 13 25.341 0.2 . . . . . . . . . . 5223 1 130 . 1 1 12 12 LEU CD2 C 13 22.254 0.2 . . . . . . . . . . 5223 1 131 . 1 1 12 12 LEU N N 15 126.801 0.2 . . . . . . . . . . 5223 1 132 . 1 1 13 13 HIS H H 1 7.485 0.02 . . . . . . . . . . 5223 1 133 . 1 1 13 13 HIS HA H 1 4.687 0.02 . . . . . . . . . . 5223 1 134 . 1 1 13 13 HIS HB2 H 1 3.059 0.02 . . . . . . . . . . 5223 1 135 . 1 1 13 13 HIS HB3 H 1 2.473 0.02 . . . . . . . . . . 5223 1 136 . 1 1 13 13 HIS HD2 H 1 6.342 0.02 . . . . . . . . . . 5223 1 137 . 1 1 13 13 HIS HE1 H 1 8.142 0.02 . . . . . . . . . . 5223 1 138 . 1 1 13 13 HIS CA C 13 53.212 0.2 . . . . . . . . . . 5223 1 139 . 1 1 13 13 HIS CB C 13 34.095 0.2 . . . . . . . . . . 5223 1 140 . 1 1 13 13 HIS N N 15 112.361 0.2 . . . . . . . . . . 5223 1 141 . 1 1 14 14 SER H H 1 8.857 0.02 . . . . . . . . . . 5223 1 142 . 1 1 14 14 SER HA H 1 4.684 0.02 . . . . . . . . . . 5223 1 143 . 1 1 14 14 SER HB2 H 1 4.125 0.02 . . . . . . . . . . 5223 1 144 . 1 1 14 14 SER HB3 H 1 3.958 0.02 . . . . . . . . . . 5223 1 145 . 1 1 14 14 SER CA C 13 58.574 0.2 . . . . . . . . . . 5223 1 146 . 1 1 14 14 SER CB C 13 63.957 0.2 . . . . . . . . . . 5223 1 147 . 1 1 14 14 SER N N 15 115.994 0.2 . . . . . . . . . . 5223 1 148 . 1 1 15 15 TYR H H 1 8.483 0.02 . . . . . . . . . . 5223 1 149 . 1 1 15 15 TYR HA H 1 4.669 0.02 . . . . . . . . . . 5223 1 150 . 1 1 15 15 TYR HB2 H 1 2.306 0.02 . . . . . . . . . . 5223 1 151 . 1 1 15 15 TYR HB3 H 1 1.079 0.02 . . . . . . . . . . 5223 1 152 . 1 1 15 15 TYR HD1 H 1 7.053 0.02 . . . . . . . . . . 5223 1 153 . 1 1 15 15 TYR HD2 H 1 7.053 0.02 . . . . . . . . . . 5223 1 154 . 1 1 15 15 TYR HE1 H 1 6.725 0.02 . . . . . . . . . . 5223 1 155 . 1 1 15 15 TYR HE2 H 1 6.725 0.02 . . . . . . . . . . 5223 1 156 . 1 1 15 15 TYR CA C 13 57.462 0.2 . . . . . . . . . . 5223 1 157 . 1 1 15 15 TYR CB C 13 42.328 0.2 . . . . . . . . . . 5223 1 158 . 1 1 15 15 TYR N N 15 123.066 0.2 . . . . . . . . . . 5223 1 159 . 1 1 16 16 GLU H H 1 7.652 0.02 . . . . . . . . . . 5223 1 160 . 1 1 16 16 GLU HA H 1 4.541 0.02 . . . . . . . . . . 5223 1 161 . 1 1 16 16 GLU HB2 H 1 1.731 0.02 . . . . . . . . . . 5223 1 162 . 1 1 16 16 GLU HB3 H 1 1.653 0.02 . . . . . . . . . . 5223 1 163 . 1 1 16 16 GLU HG2 H 1 2.069 0.02 . . . . . . . . . . 5223 1 164 . 1 1 16 16 GLU HG3 H 1 2.069 0.02 . . . . . . . . . . 5223 1 165 . 1 1 16 16 GLU CA C 13 51.861 0.2 . . . . . . . . . . 5223 1 166 . 1 1 16 16 GLU CB C 13 30.258 0.2 . . . . . . . . . . 5223 1 167 . 1 1 16 16 GLU CG C 13 35.782 0.2 . . . . . . . . . . 5223 1 168 . 1 1 16 16 GLU N N 15 129.241 0.2 . . . . . . . . . . 5223 1 169 . 1 1 17 17 PRO HA H 1 4.018 0.02 . . . . . . . . . . 5223 1 170 . 1 1 17 17 PRO HB2 H 1 2.016 0.02 . . . . . . . . . . 5223 1 171 . 1 1 17 17 PRO HB3 H 1 2.016 0.02 . . . . . . . . . . 5223 1 172 . 1 1 17 17 PRO HG2 H 1 2.069 0.02 . . . . . . . . . . 5223 1 173 . 1 1 17 17 PRO HG3 H 1 1.824 0.02 . . . . . . . . . . 5223 1 174 . 1 1 17 17 PRO HD2 H 1 3.593 0.02 . . . . . . . . . . 5223 1 175 . 1 1 17 17 PRO HD3 H 1 3.543 0.02 . . . . . . . . . . 5223 1 176 . 1 1 17 17 PRO CA C 13 63.351 0.2 . . . . . . . . . . 5223 1 177 . 1 1 17 17 PRO CB C 13 33.141 0.2 . . . . . . . . . . 5223 1 178 . 1 1 17 17 PRO CG C 13 27.298 0.2 . . . . . . . . . . 5223 1 179 . 1 1 17 17 PRO CD C 13 50.515 0.2 . . . . . . . . . . 5223 1 180 . 1 1 18 18 SER H H 1 8.657 0.02 . . . . . . . . . . 5223 1 181 . 1 1 18 18 SER HA H 1 4.427 0.02 . . . . . . . . . . 5223 1 182 . 1 1 18 18 SER HB2 H 1 3.710 0.02 . . . . . . . . . . 5223 1 183 . 1 1 18 18 SER HB3 H 1 3.613 0.02 . . . . . . . . . . 5223 1 184 . 1 1 18 18 SER CA C 13 58.615 0.2 . . . . . . . . . . 5223 1 185 . 1 1 18 18 SER CB C 13 64.651 0.2 . . . . . . . . . . 5223 1 186 . 1 1 18 18 SER N N 15 116.592 0.2 . . . . . . . . . . 5223 1 187 . 1 1 19 19 HIS H H 1 7.822 0.02 . . . . . . . . . . 5223 1 188 . 1 1 19 19 HIS HA H 1 4.774 0.02 . . . . . . . . . . 5223 1 189 . 1 1 19 19 HIS HB2 H 1 3.184 0.02 . . . . . . . . . . 5223 1 190 . 1 1 19 19 HIS HB3 H 1 2.881 0.02 . . . . . . . . . . 5223 1 191 . 1 1 19 19 HIS HD2 H 1 7.159 0.02 . . . . . . . . . . 5223 1 192 . 1 1 19 19 HIS HE1 H 1 8.196 0.02 . . . . . . . . . . 5223 1 193 . 1 1 19 19 HIS CA C 13 53.894 0.2 . . . . . . . . . . 5223 1 194 . 1 1 19 19 HIS CB C 13 30.530 0.2 . . . . . . . . . . 5223 1 195 . 1 1 19 19 HIS N N 15 118.692 0.2 . . . . . . . . . . 5223 1 196 . 1 1 20 20 ASP H H 1 8.780 0.02 . . . . . . . . . . 5223 1 197 . 1 1 20 20 ASP HA H 1 4.446 0.02 . . . . . . . . . . 5223 1 198 . 1 1 20 20 ASP HB2 H 1 2.628 0.02 . . . . . . . . . . 5223 1 199 . 1 1 20 20 ASP HB3 H 1 2.628 0.02 . . . . . . . . . . 5223 1 200 . 1 1 20 20 ASP CA C 13 56.412 0.2 . . . . . . . . . . 5223 1 201 . 1 1 20 20 ASP CB C 13 40.510 0.2 . . . . . . . . . . 5223 1 202 . 1 1 20 20 ASP N N 15 123.726 0.2 . . . . . . . . . . 5223 1 203 . 1 1 21 21 GLY H H 1 8.900 0.02 . . . . . . . . . . 5223 1 204 . 1 1 21 21 GLY HA2 H 1 4.391 0.02 . . . . . . . . . . 5223 1 205 . 1 1 21 21 GLY HA3 H 1 3.987 0.02 . . . . . . . . . . 5223 1 206 . 1 1 21 21 GLY CA C 13 45.292 0.2 . . . . . . . . . . 5223 1 207 . 1 1 21 21 GLY N N 15 112.544 0.2 . . . . . . . . . . 5223 1 208 . 1 1 22 22 ASP H H 1 7.868 0.02 . . . . . . . . . . 5223 1 209 . 1 1 22 22 ASP HA H 1 5.363 0.02 . . . . . . . . . . 5223 1 210 . 1 1 22 22 ASP HB2 H 1 3.013 0.02 . . . . . . . . . . 5223 1 211 . 1 1 22 22 ASP HB3 H 1 2.946 0.02 . . . . . . . . . . 5223 1 212 . 1 1 22 22 ASP CA C 13 54.447 0.2 . . . . . . . . . . 5223 1 213 . 1 1 22 22 ASP CB C 13 42.966 0.2 . . . . . . . . . . 5223 1 214 . 1 1 22 22 ASP N N 15 121.638 0.2 . . . . . . . . . . 5223 1 215 . 1 1 23 23 LEU H H 1 9.110 0.02 . . . . . . . . . . 5223 1 216 . 1 1 23 23 LEU HA H 1 4.560 0.02 . . . . . . . . . . 5223 1 217 . 1 1 23 23 LEU HB2 H 1 1.796 0.02 . . . . . . . . . . 5223 1 218 . 1 1 23 23 LEU HB3 H 1 0.773 0.02 . . . . . . . . . . 5223 1 219 . 1 1 23 23 LEU HG H 1 1.780 0.02 . . . . . . . . . . 5223 1 220 . 1 1 23 23 LEU HD11 H 1 0.691 0.02 . . . . . . . . . . 5223 1 221 . 1 1 23 23 LEU HD12 H 1 0.691 0.02 . . . . . . . . . . 5223 1 222 . 1 1 23 23 LEU HD13 H 1 0.691 0.02 . . . . . . . . . . 5223 1 223 . 1 1 23 23 LEU HD21 H 1 0.840 0.02 . . . . . . . . . . 5223 1 224 . 1 1 23 23 LEU HD22 H 1 0.840 0.02 . . . . . . . . . . 5223 1 225 . 1 1 23 23 LEU HD23 H 1 0.840 0.02 . . . . . . . . . . 5223 1 226 . 1 1 23 23 LEU CA C 13 53.974 0.2 . . . . . . . . . . 5223 1 227 . 1 1 23 23 LEU CB C 13 44.608 0.2 . . . . . . . . . . 5223 1 228 . 1 1 23 23 LEU CG C 13 26.630 0.2 . . . . . . . . . . 5223 1 229 . 1 1 23 23 LEU CD1 C 13 26.462 0.2 . . . . . . . . . . 5223 1 230 . 1 1 23 23 LEU CD2 C 13 24.339 0.2 . . . . . . . . . . 5223 1 231 . 1 1 23 23 LEU N N 15 125.600 0.2 . . . . . . . . . . 5223 1 232 . 1 1 24 24 GLY H H 1 8.189 0.02 . . . . . . . . . . 5223 1 233 . 1 1 24 24 GLY HA2 H 1 4.394 0.02 . . . . . . . . . . 5223 1 234 . 1 1 24 24 GLY HA3 H 1 3.605 0.02 . . . . . . . . . . 5223 1 235 . 1 1 24 24 GLY CA C 13 44.655 0.2 . . . . . . . . . . 5223 1 236 . 1 1 24 24 GLY N N 15 109.513 0.2 . . . . . . . . . . 5223 1 237 . 1 1 25 25 PHE H H 1 7.912 0.02 . . . . . . . . . . 5223 1 238 . 1 1 25 25 PHE HA H 1 5.064 0.02 . . . . . . . . . . 5223 1 239 . 1 1 25 25 PHE HB2 H 1 3.314 0.02 . . . . . . . . . . 5223 1 240 . 1 1 25 25 PHE HB3 H 1 2.940 0.02 . . . . . . . . . . 5223 1 241 . 1 1 25 25 PHE HD1 H 1 6.988 0.02 . . . . . . . . . . 5223 1 242 . 1 1 25 25 PHE HD2 H 1 6.988 0.02 . . . . . . . . . . 5223 1 243 . 1 1 25 25 PHE HE1 H 1 7.479 0.02 . . . . . . . . . . 5223 1 244 . 1 1 25 25 PHE HE2 H 1 7.479 0.02 . . . . . . . . . . 5223 1 245 . 1 1 25 25 PHE HZ H 1 6.809 0.02 . . . . . . . . . . 5223 1 246 . 1 1 25 25 PHE CA C 13 56.205 0.2 . . . . . . . . . . 5223 1 247 . 1 1 25 25 PHE CB C 13 40.233 0.2 . . . . . . . . . . 5223 1 248 . 1 1 25 25 PHE N N 15 113.749 0.2 . . . . . . . . . . 5223 1 249 . 1 1 26 26 GLU H H 1 9.011 0.02 . . . . . . . . . . 5223 1 250 . 1 1 26 26 GLU HA H 1 4.809 0.02 . . . . . . . . . . 5223 1 251 . 1 1 26 26 GLU HB2 H 1 2.150 0.02 . . . . . . . . . . 5223 1 252 . 1 1 26 26 GLU HB3 H 1 1.974 0.02 . . . . . . . . . . 5223 1 253 . 1 1 26 26 GLU HG2 H 1 2.402 0.02 . . . . . . . . . . 5223 1 254 . 1 1 26 26 GLU HG3 H 1 2.269 0.02 . . . . . . . . . . 5223 1 255 . 1 1 26 26 GLU CA C 13 53.814 0.2 . . . . . . . . . . 5223 1 256 . 1 1 26 26 GLU CB C 13 32.807 0.2 . . . . . . . . . . 5223 1 257 . 1 1 26 26 GLU CG C 13 36.382 0.2 . . . . . . . . . . 5223 1 258 . 1 1 26 26 GLU N N 15 119.846 0.2 . . . . . . . . . . 5223 1 259 . 1 1 27 27 LYS H H 1 8.365 0.02 . . . . . . . . . . 5223 1 260 . 1 1 27 27 LYS HA H 1 3.400 0.02 . . . . . . . . . . 5223 1 261 . 1 1 27 27 LYS HB2 H 1 1.710 0.02 . . . . . . . . . . 5223 1 262 . 1 1 27 27 LYS HB3 H 1 1.710 0.02 . . . . . . . . . . 5223 1 263 . 1 1 27 27 LYS HG2 H 1 1.211 0.02 . . . . . . . . . . 5223 1 264 . 1 1 27 27 LYS HG3 H 1 1.097 0.02 . . . . . . . . . . 5223 1 265 . 1 1 27 27 LYS HD2 H 1 1.728 0.02 . . . . . . . . . . 5223 1 266 . 1 1 27 27 LYS HD3 H 1 1.690 0.02 . . . . . . . . . . 5223 1 267 . 1 1 27 27 LYS HE2 H 1 2.992 0.02 . . . . . . . . . . 5223 1 268 . 1 1 27 27 LYS HE3 H 1 2.992 0.02 . . . . . . . . . . 5223 1 269 . 1 1 27 27 LYS CA C 13 59.099 0.2 . . . . . . . . . . 5223 1 270 . 1 1 27 27 LYS CB C 13 32.643 0.2 . . . . . . . . . . 5223 1 271 . 1 1 27 27 LYS CG C 13 24.734 0.2 . . . . . . . . . . 5223 1 272 . 1 1 27 27 LYS CD C 13 29.807 0.2 . . . . . . . . . . 5223 1 273 . 1 1 27 27 LYS CE C 13 42.032 0.2 . . . . . . . . . . 5223 1 274 . 1 1 27 27 LYS N N 15 122.369 0.2 . . . . . . . . . . 5223 1 275 . 1 1 28 28 GLY H H 1 8.848 0.02 . . . . . . . . . . 5223 1 276 . 1 1 28 28 GLY HA2 H 1 4.398 0.02 . . . . . . . . . . 5223 1 277 . 1 1 28 28 GLY HA3 H 1 3.527 0.02 . . . . . . . . . . 5223 1 278 . 1 1 28 28 GLY CA C 13 45.076 0.2 . . . . . . . . . . 5223 1 279 . 1 1 28 28 GLY N N 15 115.338 0.2 . . . . . . . . . . 5223 1 280 . 1 1 29 29 GLU H H 1 8.156 0.02 . . . . . . . . . . 5223 1 281 . 1 1 29 29 GLU HA H 1 4.221 0.02 . . . . . . . . . . 5223 1 282 . 1 1 29 29 GLU HB2 H 1 2.420 0.02 . . . . . . . . . . 5223 1 283 . 1 1 29 29 GLU HB3 H 1 2.150 0.02 . . . . . . . . . . 5223 1 284 . 1 1 29 29 GLU HG2 H 1 2.525 0.02 . . . . . . . . . . 5223 1 285 . 1 1 29 29 GLU HG3 H 1 2.402 0.02 . . . . . . . . . . 5223 1 286 . 1 1 29 29 GLU CA C 13 57.861 0.2 . . . . . . . . . . 5223 1 287 . 1 1 29 29 GLU CB C 13 32.000 0.2 . . . . . . . . . . 5223 1 288 . 1 1 29 29 GLU CG C 13 37.057 0.2 . . . . . . . . . . 5223 1 289 . 1 1 29 29 GLU N N 15 122.779 0.2 . . . . . . . . . . 5223 1 290 . 1 1 30 30 GLN H H 1 8.435 0.02 . . . . . . . . . . 5223 1 291 . 1 1 30 30 GLN HA H 1 5.269 0.02 . . . . . . . . . . 5223 1 292 . 1 1 30 30 GLN HB2 H 1 2.040 0.02 . . . . . . . . . . 5223 1 293 . 1 1 30 30 GLN HB3 H 1 2.040 0.02 . . . . . . . . . . 5223 1 294 . 1 1 30 30 GLN HG2 H 1 2.500 0.02 . . . . . . . . . . 5223 1 295 . 1 1 30 30 GLN HG3 H 1 2.137 0.02 . . . . . . . . . . 5223 1 296 . 1 1 30 30 GLN HE21 H 1 6.744 0.02 . . . . . . . . . . 5223 1 297 . 1 1 30 30 GLN HE22 H 1 7.148 0.02 . . . . . . . . . . 5223 1 298 . 1 1 30 30 GLN CA C 13 55.084 0.2 . . . . . . . . . . 5223 1 299 . 1 1 30 30 GLN CB C 13 30.867 0.2 . . . . . . . . . . 5223 1 300 . 1 1 30 30 GLN CG C 13 34.992 0.2 . . . . . . . . . . 5223 1 301 . 1 1 30 30 GLN N N 15 121.824 0.2 . . . . . . . . . . 5223 1 302 . 1 1 30 30 GLN NE2 N 15 110.437 0.2 . . . . . . . . . . 5223 1 303 . 1 1 31 31 LEU H H 1 8.800 0.02 . . . . . . . . . . 5223 1 304 . 1 1 31 31 LEU HA H 1 5.067 0.02 . . . . . . . . . . 5223 1 305 . 1 1 31 31 LEU HB2 H 1 1.203 0.02 . . . . . . . . . . 5223 1 306 . 1 1 31 31 LEU HB3 H 1 1.134 0.02 . . . . . . . . . . 5223 1 307 . 1 1 31 31 LEU HG H 1 1.372 0.02 . . . . . . . . . . 5223 1 308 . 1 1 31 31 LEU HD11 H 1 0.078 0.02 . . . . . . . . . . 5223 1 309 . 1 1 31 31 LEU HD12 H 1 0.078 0.02 . . . . . . . . . . 5223 1 310 . 1 1 31 31 LEU HD13 H 1 0.078 0.02 . . . . . . . . . . 5223 1 311 . 1 1 31 31 LEU HD21 H 1 0.672 0.02 . . . . . . . . . . 5223 1 312 . 1 1 31 31 LEU HD22 H 1 0.672 0.02 . . . . . . . . . . 5223 1 313 . 1 1 31 31 LEU HD23 H 1 0.672 0.02 . . . . . . . . . . 5223 1 314 . 1 1 31 31 LEU CA C 13 53.459 0.2 . . . . . . . . . . 5223 1 315 . 1 1 31 31 LEU CB C 13 45.939 0.2 . . . . . . . . . . 5223 1 316 . 1 1 31 31 LEU CG C 13 27.187 0.2 . . . . . . . . . . 5223 1 317 . 1 1 31 31 LEU CD1 C 13 25.815 0.2 . . . . . . . . . . 5223 1 318 . 1 1 31 31 LEU CD2 C 13 25.014 0.2 . . . . . . . . . . 5223 1 319 . 1 1 31 31 LEU N N 15 122.470 0.2 . . . . . . . . . . 5223 1 320 . 1 1 32 32 ARG H H 1 8.768 0.02 . . . . . . . . . . 5223 1 321 . 1 1 32 32 ARG HA H 1 5.030 0.02 . . . . . . . . . . 5223 1 322 . 1 1 32 32 ARG HB2 H 1 1.713 0.02 . . . . . . . . . . 5223 1 323 . 1 1 32 32 ARG HB3 H 1 1.647 0.02 . . . . . . . . . . 5223 1 324 . 1 1 32 32 ARG HG2 H 1 1.502 0.02 . . . . . . . . . . 5223 1 325 . 1 1 32 32 ARG HG3 H 1 1.326 0.02 . . . . . . . . . . 5223 1 326 . 1 1 32 32 ARG HD2 H 1 3.200 0.02 . . . . . . . . . . 5223 1 327 . 1 1 32 32 ARG HD3 H 1 3.164 0.02 . . . . . . . . . . 5223 1 328 . 1 1 32 32 ARG CA C 13 54.191 0.2 . . . . . . . . . . 5223 1 329 . 1 1 32 32 ARG CB C 13 32.889 0.2 . . . . . . . . . . 5223 1 330 . 1 1 32 32 ARG CG C 13 28.119 0.2 . . . . . . . . . . 5223 1 331 . 1 1 32 32 ARG CD C 13 43.278 0.2 . . . . . . . . . . 5223 1 332 . 1 1 32 32 ARG N N 15 120.208 0.2 . . . . . . . . . . 5223 1 333 . 1 1 33 33 ILE H H 1 8.970 0.02 . . . . . . . . . . 5223 1 334 . 1 1 33 33 ILE HA H 1 4.291 0.02 . . . . . . . . . . 5223 1 335 . 1 1 33 33 ILE HB H 1 2.006 0.02 . . . . . . . . . . 5223 1 336 . 1 1 33 33 ILE HG12 H 1 1.605 0.02 . . . . . . . . . . 5223 1 337 . 1 1 33 33 ILE HG13 H 1 1.311 0.02 . . . . . . . . . . 5223 1 338 . 1 1 33 33 ILE HG21 H 1 0.593 0.02 . . . . . . . . . . 5223 1 339 . 1 1 33 33 ILE HG22 H 1 0.593 0.02 . . . . . . . . . . 5223 1 340 . 1 1 33 33 ILE HG23 H 1 0.593 0.02 . . . . . . . . . . 5223 1 341 . 1 1 33 33 ILE HD11 H 1 0.778 0.02 . . . . . . . . . . 5223 1 342 . 1 1 33 33 ILE HD12 H 1 0.778 0.02 . . . . . . . . . . 5223 1 343 . 1 1 33 33 ILE HD13 H 1 0.778 0.02 . . . . . . . . . . 5223 1 344 . 1 1 33 33 ILE CA C 13 58.951 0.2 . . . . . . . . . . 5223 1 345 . 1 1 33 33 ILE CB C 13 35.650 0.2 . . . . . . . . . . 5223 1 346 . 1 1 33 33 ILE CG1 C 13 26.846 0.2 . . . . . . . . . . 5223 1 347 . 1 1 33 33 ILE CG2 C 13 18.558 0.2 . . . . . . . . . . 5223 1 348 . 1 1 33 33 ILE CD1 C 13 10.531 0.2 . . . . . . . . . . 5223 1 349 . 1 1 33 33 ILE N N 15 124.846 0.2 . . . . . . . . . . 5223 1 350 . 1 1 34 34 LEU H H 1 9.250 0.02 . . . . . . . . . . 5223 1 351 . 1 1 34 34 LEU HA H 1 4.380 0.02 . . . . . . . . . . 5223 1 352 . 1 1 34 34 LEU HB2 H 1 1.607 0.02 . . . . . . . . . . 5223 1 353 . 1 1 34 34 LEU HB3 H 1 1.281 0.02 . . . . . . . . . . 5223 1 354 . 1 1 34 34 LEU HG H 1 1.502 0.02 . . . . . . . . . . 5223 1 355 . 1 1 34 34 LEU HD11 H 1 0.709 0.02 . . . . . . . . . . 5223 1 356 . 1 1 34 34 LEU HD12 H 1 0.709 0.02 . . . . . . . . . . 5223 1 357 . 1 1 34 34 LEU HD13 H 1 0.709 0.02 . . . . . . . . . . 5223 1 358 . 1 1 34 34 LEU HD21 H 1 0.729 0.02 . . . . . . . . . . 5223 1 359 . 1 1 34 34 LEU HD22 H 1 0.729 0.02 . . . . . . . . . . 5223 1 360 . 1 1 34 34 LEU HD23 H 1 0.729 0.02 . . . . . . . . . . 5223 1 361 . 1 1 34 34 LEU CA C 13 55.589 0.2 . . . . . . . . . . 5223 1 362 . 1 1 34 34 LEU CB C 13 43.019 0.2 . . . . . . . . . . 5223 1 363 . 1 1 34 34 LEU CG C 13 27.423 0.2 . . . . . . . . . . 5223 1 364 . 1 1 34 34 LEU CD1 C 13 21.943 0.2 . . . . . . . . . . 5223 1 365 . 1 1 34 34 LEU CD2 C 13 25.484 0.2 . . . . . . . . . . 5223 1 366 . 1 1 34 34 LEU N N 15 128.521 0.2 . . . . . . . . . . 5223 1 367 . 1 1 35 35 GLU H H 1 7.697 0.02 . . . . . . . . . . 5223 1 368 . 1 1 35 35 GLU HA H 1 4.344 0.02 . . . . . . . . . . 5223 1 369 . 1 1 35 35 GLU HB2 H 1 2.082 0.02 . . . . . . . . . . 5223 1 370 . 1 1 35 35 GLU HB3 H 1 1.950 0.02 . . . . . . . . . . 5223 1 371 . 1 1 35 35 GLU HG2 H 1 2.269 0.02 . . . . . . . . . . 5223 1 372 . 1 1 35 35 GLU HG3 H 1 2.179 0.02 . . . . . . . . . . 5223 1 373 . 1 1 35 35 GLU CA C 13 56.389 0.2 . . . . . . . . . . 5223 1 374 . 1 1 35 35 GLU CB C 13 33.529 0.2 . . . . . . . . . . 5223 1 375 . 1 1 35 35 GLU CG C 13 36.395 0.2 . . . . . . . . . . 5223 1 376 . 1 1 35 35 GLU N N 15 117.631 0.2 . . . . . . . . . . 5223 1 377 . 1 1 36 36 GLN H H 1 8.602 0.02 . . . . . . . . . . 5223 1 378 . 1 1 36 36 GLN HA H 1 3.633 0.02 . . . . . . . . . . 5223 1 379 . 1 1 36 36 GLN HB2 H 1 1.193 0.02 . . . . . . . . . . 5223 1 380 . 1 1 36 36 GLN HB3 H 1 1.016 0.02 . . . . . . . . . . 5223 1 381 . 1 1 36 36 GLN HG2 H 1 1.014 0.02 . . . . . . . . . . 5223 1 382 . 1 1 36 36 GLN HG3 H 1 0.840 0.02 . . . . . . . . . . 5223 1 383 . 1 1 36 36 GLN HE21 H 1 5.946 0.02 . . . . . . . . . . 5223 1 384 . 1 1 36 36 GLN HE22 H 1 6.544 0.02 . . . . . . . . . . 5223 1 385 . 1 1 36 36 GLN CA C 13 53.593 0.2 . . . . . . . . . . 5223 1 386 . 1 1 36 36 GLN CB C 13 28.902 0.2 . . . . . . . . . . 5223 1 387 . 1 1 36 36 GLN CG C 13 33.392 0.2 . . . . . . . . . . 5223 1 388 . 1 1 36 36 GLN N N 15 124.872 0.2 . . . . . . . . . . 5223 1 389 . 1 1 36 36 GLN NE2 N 15 110.514 0.2 . . . . . . . . . . 5223 1 390 . 1 1 37 37 SER H H 1 8.157 0.02 . . . . . . . . . . 5223 1 391 . 1 1 37 37 SER HA H 1 4.630 0.02 . . . . . . . . . . 5223 1 392 . 1 1 37 37 SER HB2 H 1 3.882 0.02 . . . . . . . . . . 5223 1 393 . 1 1 37 37 SER HB3 H 1 3.882 0.02 . . . . . . . . . . 5223 1 394 . 1 1 37 37 SER CA C 13 56.982 0.2 . . . . . . . . . . 5223 1 395 . 1 1 37 37 SER CB C 13 63.864 0.2 . . . . . . . . . . 5223 1 396 . 1 1 37 37 SER N N 15 118.125 0.2 . . . . . . . . . . 5223 1 397 . 1 1 38 38 GLY H H 1 8.523 0.02 . . . . . . . . . . 5223 1 398 . 1 1 38 38 GLY HA2 H 1 4.112 0.02 . . . . . . . . . . 5223 1 399 . 1 1 38 38 GLY HA3 H 1 3.802 0.02 . . . . . . . . . . 5223 1 400 . 1 1 38 38 GLY CA C 13 46.036 0.2 . . . . . . . . . . 5223 1 401 . 1 1 38 38 GLY N N 15 112.228 0.2 . . . . . . . . . . 5223 1 402 . 1 1 39 39 GLU H H 1 8.660 0.02 . . . . . . . . . . 5223 1 403 . 1 1 39 39 GLU HA H 1 3.831 0.02 . . . . . . . . . . 5223 1 404 . 1 1 39 39 GLU HB2 H 1 1.884 0.02 . . . . . . . . . . 5223 1 405 . 1 1 39 39 GLU HB3 H 1 1.750 0.02 . . . . . . . . . . 5223 1 406 . 1 1 39 39 GLU HG2 H 1 2.000 0.02 . . . . . . . . . . 5223 1 407 . 1 1 39 39 GLU HG3 H 1 1.779 0.02 . . . . . . . . . . 5223 1 408 . 1 1 39 39 GLU CA C 13 56.792 0.2 . . . . . . . . . . 5223 1 409 . 1 1 39 39 GLU CB C 13 30.187 0.2 . . . . . . . . . . 5223 1 410 . 1 1 39 39 GLU CG C 13 36.717 0.2 . . . . . . . . . . 5223 1 411 . 1 1 39 39 GLU N N 15 120.836 0.2 . . . . . . . . . . 5223 1 412 . 1 1 40 40 TRP H H 1 7.777 0.02 . . . . . . . . . . 5223 1 413 . 1 1 40 40 TRP HA H 1 5.269 0.02 . . . . . . . . . . 5223 1 414 . 1 1 40 40 TRP HB2 H 1 2.990 0.02 . . . . . . . . . . 5223 1 415 . 1 1 40 40 TRP HB3 H 1 2.990 0.02 . . . . . . . . . . 5223 1 416 . 1 1 40 40 TRP HD1 H 1 7.107 0.02 . . . . . . . . . . 5223 1 417 . 1 1 40 40 TRP HE1 H 1 9.995 0.02 . . . . . . . . . . 5223 1 418 . 1 1 40 40 TRP HE3 H 1 7.169 0.02 . . . . . . . . . . 5223 1 419 . 1 1 40 40 TRP HZ2 H 1 7.414 0.02 . . . . . . . . . . 5223 1 420 . 1 1 40 40 TRP HZ3 H 1 6.766 0.02 . . . . . . . . . . 5223 1 421 . 1 1 40 40 TRP HH2 H 1 7.267 0.02 . . . . . . . . . . 5223 1 422 . 1 1 40 40 TRP CA C 13 55.499 0.2 . . . . . . . . . . 5223 1 423 . 1 1 40 40 TRP CB C 13 30.180 0.2 . . . . . . . . . . 5223 1 424 . 1 1 40 40 TRP N N 15 120.894 0.2 . . . . . . . . . . 5223 1 425 . 1 1 40 40 TRP NE1 N 15 128.906 0.2 . . . . . . . . . . 5223 1 426 . 1 1 41 41 TRP H H 1 9.045 0.02 . . . . . . . . . . 5223 1 427 . 1 1 41 41 TRP HA H 1 5.481 0.02 . . . . . . . . . . 5223 1 428 . 1 1 41 41 TRP HB2 H 1 3.370 0.02 . . . . . . . . . . 5223 1 429 . 1 1 41 41 TRP HB3 H 1 3.011 0.02 . . . . . . . . . . 5223 1 430 . 1 1 41 41 TRP HD1 H 1 6.908 0.02 . . . . . . . . . . 5223 1 431 . 1 1 41 41 TRP HE1 H 1 9.540 0.02 . . . . . . . . . . 5223 1 432 . 1 1 41 41 TRP HE3 H 1 7.232 0.02 . . . . . . . . . . 5223 1 433 . 1 1 41 41 TRP HZ2 H 1 7.442 0.02 . . . . . . . . . . 5223 1 434 . 1 1 41 41 TRP HZ3 H 1 6.886 0.02 . . . . . . . . . . 5223 1 435 . 1 1 41 41 TRP CA C 13 54.139 0.2 . . . . . . . . . . 5223 1 436 . 1 1 41 41 TRP CB C 13 30.995 0.2 . . . . . . . . . . 5223 1 437 . 1 1 41 41 TRP N N 15 125.743 0.2 . . . . . . . . . . 5223 1 438 . 1 1 41 41 TRP NE1 N 15 128.546 0.2 . . . . . . . . . . 5223 1 439 . 1 1 42 42 LYS H H 1 8.748 0.02 . . . . . . . . . . 5223 1 440 . 1 1 42 42 LYS HA H 1 4.475 0.02 . . . . . . . . . . 5223 1 441 . 1 1 42 42 LYS HB2 H 1 1.706 0.02 . . . . . . . . . . 5223 1 442 . 1 1 42 42 LYS HB3 H 1 1.614 0.02 . . . . . . . . . . 5223 1 443 . 1 1 42 42 LYS HG2 H 1 1.138 0.02 . . . . . . . . . . 5223 1 444 . 1 1 42 42 LYS HG3 H 1 0.793 0.02 . . . . . . . . . . 5223 1 445 . 1 1 42 42 LYS HD2 H 1 1.400 0.02 . . . . . . . . . . 5223 1 446 . 1 1 42 42 LYS HD3 H 1 1.400 0.02 . . . . . . . . . . 5223 1 447 . 1 1 42 42 LYS HE2 H 1 2.675 0.02 . . . . . . . . . . 5223 1 448 . 1 1 42 42 LYS HE3 H 1 2.613 0.02 . . . . . . . . . . 5223 1 449 . 1 1 42 42 LYS CA C 13 56.244 0.2 . . . . . . . . . . 5223 1 450 . 1 1 42 42 LYS CB C 13 34.017 0.2 . . . . . . . . . . 5223 1 451 . 1 1 42 42 LYS CG C 13 25.468 0.2 . . . . . . . . . . 5223 1 452 . 1 1 42 42 LYS CD C 13 28.927 0.2 . . . . . . . . . . 5223 1 453 . 1 1 42 42 LYS CE C 13 41.779 0.2 . . . . . . . . . . 5223 1 454 . 1 1 42 42 LYS N N 15 123.721 0.2 . . . . . . . . . . 5223 1 455 . 1 1 43 43 ALA H H 1 9.438 0.02 . . . . . . . . . . 5223 1 456 . 1 1 43 43 ALA HA H 1 5.491 0.02 . . . . . . . . . . 5223 1 457 . 1 1 43 43 ALA HB1 H 1 1.257 0.02 . . . . . . . . . . 5223 1 458 . 1 1 43 43 ALA HB2 H 1 1.257 0.02 . . . . . . . . . . 5223 1 459 . 1 1 43 43 ALA HB3 H 1 1.257 0.02 . . . . . . . . . . 5223 1 460 . 1 1 43 43 ALA CA C 13 50.473 0.2 . . . . . . . . . . 5223 1 461 . 1 1 43 43 ALA CB C 13 25.774 0.2 . . . . . . . . . . 5223 1 462 . 1 1 43 43 ALA N N 15 131.310 0.2 . . . . . . . . . . 5223 1 463 . 1 1 44 44 GLN H H 1 8.994 0.02 . . . . . . . . . . 5223 1 464 . 1 1 44 44 GLN HA H 1 5.317 0.02 . . . . . . . . . . 5223 1 465 . 1 1 44 44 GLN HB2 H 1 1.982 0.02 . . . . . . . . . . 5223 1 466 . 1 1 44 44 GLN HB3 H 1 1.761 0.02 . . . . . . . . . . 5223 1 467 . 1 1 44 44 GLN HG2 H 1 2.163 0.02 . . . . . . . . . . 5223 1 468 . 1 1 44 44 GLN HG3 H 1 2.041 0.02 . . . . . . . . . . 5223 1 469 . 1 1 44 44 GLN HE21 H 1 6.766 0.02 . . . . . . . . . . 5223 1 470 . 1 1 44 44 GLN HE22 H 1 7.716 0.02 . . . . . . . . . . 5223 1 471 . 1 1 44 44 GLN CA C 13 53.311 0.2 . . . . . . . . . . 5223 1 472 . 1 1 44 44 GLN CB C 13 33.843 0.2 . . . . . . . . . . 5223 1 473 . 1 1 44 44 GLN CG C 13 33.781 0.2 . . . . . . . . . . 5223 1 474 . 1 1 44 44 GLN N N 15 117.481 0.2 . . . . . . . . . . 5223 1 475 . 1 1 44 44 GLN NE2 N 15 112.020 0.2 . . . . . . . . . . 5223 1 476 . 1 1 45 45 SER H H 1 8.787 0.02 . . . . . . . . . . 5223 1 477 . 1 1 45 45 SER HA H 1 4.713 0.02 . . . . . . . . . . 5223 1 478 . 1 1 45 45 SER HB2 H 1 4.241 0.02 . . . . . . . . . . 5223 1 479 . 1 1 45 45 SER HB3 H 1 4.079 0.02 . . . . . . . . . . 5223 1 480 . 1 1 45 45 SER CA C 13 57.850 0.2 . . . . . . . . . . 5223 1 481 . 1 1 45 45 SER CB C 13 63.404 0.2 . . . . . . . . . . 5223 1 482 . 1 1 45 45 SER N N 15 119.116 0.2 . . . . . . . . . . 5223 1 483 . 1 1 46 46 LEU H H 1 8.910 0.02 . . . . . . . . . . 5223 1 484 . 1 1 46 46 LEU HA H 1 4.331 0.02 . . . . . . . . . . 5223 1 485 . 1 1 46 46 LEU HB2 H 1 1.767 0.02 . . . . . . . . . . 5223 1 486 . 1 1 46 46 LEU HB3 H 1 1.767 0.02 . . . . . . . . . . 5223 1 487 . 1 1 46 46 LEU HG H 1 1.739 0.02 . . . . . . . . . . 5223 1 488 . 1 1 46 46 LEU HD11 H 1 0.848 0.02 . . . . . . . . . . 5223 1 489 . 1 1 46 46 LEU HD12 H 1 0.848 0.02 . . . . . . . . . . 5223 1 490 . 1 1 46 46 LEU HD13 H 1 0.848 0.02 . . . . . . . . . . 5223 1 491 . 1 1 46 46 LEU HD21 H 1 0.876 0.02 . . . . . . . . . . 5223 1 492 . 1 1 46 46 LEU HD22 H 1 0.876 0.02 . . . . . . . . . . 5223 1 493 . 1 1 46 46 LEU HD23 H 1 0.876 0.02 . . . . . . . . . . 5223 1 494 . 1 1 46 46 LEU CA C 13 57.257 0.2 . . . . . . . . . . 5223 1 495 . 1 1 46 46 LEU CB C 13 41.066 0.2 . . . . . . . . . . 5223 1 496 . 1 1 46 46 LEU CG C 13 28.975 0.2 . . . . . . . . . . 5223 1 497 . 1 1 46 46 LEU CD1 C 13 23.704 0.2 . . . . . . . . . . 5223 1 498 . 1 1 46 46 LEU CD2 C 13 25.454 0.2 . . . . . . . . . . 5223 1 499 . 1 1 46 46 LEU N N 15 130.937 0.2 . . . . . . . . . . 5223 1 500 . 1 1 47 47 THR H H 1 8.507 0.02 . . . . . . . . . . 5223 1 501 . 1 1 47 47 THR HA H 1 4.320 0.02 . . . . . . . . . . 5223 1 502 . 1 1 47 47 THR HB H 1 4.135 0.02 . . . . . . . . . . 5223 1 503 . 1 1 47 47 THR HG21 H 1 1.305 0.02 . . . . . . . . . . 5223 1 504 . 1 1 47 47 THR HG22 H 1 1.305 0.02 . . . . . . . . . . 5223 1 505 . 1 1 47 47 THR HG23 H 1 1.305 0.02 . . . . . . . . . . 5223 1 506 . 1 1 47 47 THR CA C 13 64.776 0.2 . . . . . . . . . . 5223 1 507 . 1 1 47 47 THR CB C 13 69.326 0.2 . . . . . . . . . . 5223 1 508 . 1 1 47 47 THR N N 15 113.930 0.2 . . . . . . . . . . 5223 1 509 . 1 1 48 48 THR H H 1 8.157 0.02 . . . . . . . . . . 5223 1 510 . 1 1 48 48 THR HA H 1 4.564 0.02 . . . . . . . . . . 5223 1 511 . 1 1 48 48 THR HB H 1 4.518 0.02 . . . . . . . . . . 5223 1 512 . 1 1 48 48 THR HG21 H 1 1.303 0.02 . . . . . . . . . . 5223 1 513 . 1 1 48 48 THR HG22 H 1 1.303 0.02 . . . . . . . . . . 5223 1 514 . 1 1 48 48 THR HG23 H 1 1.303 0.02 . . . . . . . . . . 5223 1 515 . 1 1 48 48 THR CA C 13 61.734 0.2 . . . . . . . . . . 5223 1 516 . 1 1 48 48 THR CB C 13 71.348 0.2 . . . . . . . . . . 5223 1 517 . 1 1 48 48 THR N N 15 108.488 0.2 . . . . . . . . . . 5223 1 518 . 1 1 49 49 GLY H H 1 7.679 0.02 . . . . . . . . . . 5223 1 519 . 1 1 49 49 GLY HA2 H 1 4.298 0.02 . . . . . . . . . . 5223 1 520 . 1 1 49 49 GLY HA3 H 1 3.874 0.02 . . . . . . . . . . 5223 1 521 . 1 1 49 49 GLY CA C 13 45.804 0.2 . . . . . . . . . . 5223 1 522 . 1 1 49 49 GLY N N 15 110.448 0.2 . . . . . . . . . . 5223 1 523 . 1 1 50 50 GLN H H 1 7.942 0.02 . . . . . . . . . . 5223 1 524 . 1 1 50 50 GLN HA H 1 4.262 0.02 . . . . . . . . . . 5223 1 525 . 1 1 50 50 GLN HB2 H 1 2.087 0.02 . . . . . . . . . . 5223 1 526 . 1 1 50 50 GLN HB3 H 1 1.966 0.02 . . . . . . . . . . 5223 1 527 . 1 1 50 50 GLN HG2 H 1 2.461 0.02 . . . . . . . . . . 5223 1 528 . 1 1 50 50 GLN HG3 H 1 2.461 0.02 . . . . . . . . . . 5223 1 529 . 1 1 50 50 GLN HE21 H 1 6.972 0.02 . . . . . . . . . . 5223 1 530 . 1 1 50 50 GLN HE22 H 1 7.590 0.02 . . . . . . . . . . 5223 1 531 . 1 1 50 50 GLN CA C 13 56.527 0.2 . . . . . . . . . . 5223 1 532 . 1 1 50 50 GLN CB C 13 29.551 0.2 . . . . . . . . . . 5223 1 533 . 1 1 50 50 GLN CG C 13 34.144 0.2 . . . . . . . . . . 5223 1 534 . 1 1 50 50 GLN N N 15 120.762 0.2 . . . . . . . . . . 5223 1 535 . 1 1 50 50 GLN NE2 N 15 112.320 0.2 . . . . . . . . . . 5223 1 536 . 1 1 51 51 GLU H H 1 8.561 0.02 . . . . . . . . . . 5223 1 537 . 1 1 51 51 GLU HA H 1 5.732 0.02 . . . . . . . . . . 5223 1 538 . 1 1 51 51 GLU HB2 H 1 1.906 0.02 . . . . . . . . . . 5223 1 539 . 1 1 51 51 GLU HB3 H 1 1.843 0.02 . . . . . . . . . . 5223 1 540 . 1 1 51 51 GLU HG2 H 1 2.269 0.02 . . . . . . . . . . 5223 1 541 . 1 1 51 51 GLU HG3 H 1 2.059 0.02 . . . . . . . . . . 5223 1 542 . 1 1 51 51 GLU CA C 13 53.827 0.2 . . . . . . . . . . 5223 1 543 . 1 1 51 51 GLU CB C 13 34.204 0.2 . . . . . . . . . . 5223 1 544 . 1 1 51 51 GLU CG C 13 36.395 0.2 . . . . . . . . . . 5223 1 545 . 1 1 51 51 GLU N N 15 119.848 0.2 . . . . . . . . . . 5223 1 546 . 1 1 52 52 GLY H H 1 8.755 0.02 . . . . . . . . . . 5223 1 547 . 1 1 52 52 GLY HA2 H 1 4.137 0.02 . . . . . . . . . . 5223 1 548 . 1 1 52 52 GLY HA3 H 1 3.969 0.02 . . . . . . . . . . 5223 1 549 . 1 1 52 52 GLY CA C 13 45.581 0.2 . . . . . . . . . . 5223 1 550 . 1 1 52 52 GLY N N 15 107.503 0.2 . . . . . . . . . . 5223 1 551 . 1 1 53 53 PHE H H 1 8.729 0.02 . . . . . . . . . . 5223 1 552 . 1 1 53 53 PHE HA H 1 5.687 0.02 . . . . . . . . . . 5223 1 553 . 1 1 53 53 PHE HB2 H 1 3.182 0.02 . . . . . . . . . . 5223 1 554 . 1 1 53 53 PHE HB3 H 1 3.182 0.02 . . . . . . . . . . 5223 1 555 . 1 1 53 53 PHE HD1 H 1 7.209 0.02 . . . . . . . . . . 5223 1 556 . 1 1 53 53 PHE HD2 H 1 7.209 0.02 . . . . . . . . . . 5223 1 557 . 1 1 53 53 PHE CA C 13 58.817 0.2 . . . . . . . . . . 5223 1 558 . 1 1 53 53 PHE CB C 13 41.391 0.2 . . . . . . . . . . 5223 1 559 . 1 1 53 53 PHE N N 15 119.360 0.2 . . . . . . . . . . 5223 1 560 . 1 1 54 54 ILE H H 1 9.586 0.02 . . . . . . . . . . 5223 1 561 . 1 1 54 54 ILE HA H 1 5.223 0.02 . . . . . . . . . . 5223 1 562 . 1 1 54 54 ILE HB H 1 1.706 0.02 . . . . . . . . . . 5223 1 563 . 1 1 54 54 ILE HG12 H 1 1.456 0.02 . . . . . . . . . . 5223 1 564 . 1 1 54 54 ILE HG13 H 1 1.037 0.02 . . . . . . . . . . 5223 1 565 . 1 1 54 54 ILE HG21 H 1 1.152 0.02 . . . . . . . . . . 5223 1 566 . 1 1 54 54 ILE HG22 H 1 1.152 0.02 . . . . . . . . . . 5223 1 567 . 1 1 54 54 ILE HG23 H 1 1.152 0.02 . . . . . . . . . . 5223 1 568 . 1 1 54 54 ILE HD11 H 1 0.500 0.02 . . . . . . . . . . 5223 1 569 . 1 1 54 54 ILE HD12 H 1 0.500 0.02 . . . . . . . . . . 5223 1 570 . 1 1 54 54 ILE HD13 H 1 0.500 0.02 . . . . . . . . . . 5223 1 571 . 1 1 54 54 ILE CA C 13 57.326 0.2 . . . . . . . . . . 5223 1 572 . 1 1 54 54 ILE CB C 13 40.615 0.2 . . . . . . . . . . 5223 1 573 . 1 1 54 54 ILE CG1 C 13 25.521 0.2 . . . . . . . . . . 5223 1 574 . 1 1 54 54 ILE CG2 C 13 21.266 0.2 . . . . . . . . . . 5223 1 575 . 1 1 54 54 ILE CD1 C 13 15.668 0.2 . . . . . . . . . . 5223 1 576 . 1 1 54 54 ILE N N 15 113.101 0.2 . . . . . . . . . . 5223 1 577 . 1 1 55 55 PRO HA H 1 3.722 0.02 . . . . . . . . . . 5223 1 578 . 1 1 55 55 PRO HB2 H 1 1.270 0.02 . . . . . . . . . . 5223 1 579 . 1 1 55 55 PRO HB3 H 1 1.199 0.02 . . . . . . . . . . 5223 1 580 . 1 1 55 55 PRO HG2 H 1 0.661 0.02 . . . . . . . . . . 5223 1 581 . 1 1 55 55 PRO HG3 H 1 0.661 0.02 . . . . . . . . . . 5223 1 582 . 1 1 55 55 PRO HD2 H 1 2.851 0.02 . . . . . . . . . . 5223 1 583 . 1 1 55 55 PRO HD3 H 1 2.851 0.02 . . . . . . . . . . 5223 1 584 . 1 1 55 55 PRO CA C 13 61.543 0.2 . . . . . . . . . . 5223 1 585 . 1 1 55 55 PRO CB C 13 30.386 0.2 . . . . . . . . . . 5223 1 586 . 1 1 55 55 PRO CG C 13 26.979 0.2 . . . . . . . . . . 5223 1 587 . 1 1 55 55 PRO CD C 13 49.816 0.2 . . . . . . . . . . 5223 1 588 . 1 1 56 56 PHE H H 1 7.551 0.02 . . . . . . . . . . 5223 1 589 . 1 1 56 56 PHE HA H 1 2.889 0.02 . . . . . . . . . . 5223 1 590 . 1 1 56 56 PHE HB2 H 1 1.547 0.02 . . . . . . . . . . 5223 1 591 . 1 1 56 56 PHE HB3 H 1 1.147 0.02 . . . . . . . . . . 5223 1 592 . 1 1 56 56 PHE HD1 H 1 6.921 0.02 . . . . . . . . . . 5223 1 593 . 1 1 56 56 PHE HD2 H 1 6.921 0.02 . . . . . . . . . . 5223 1 594 . 1 1 56 56 PHE HE1 H 1 7.173 0.02 . . . . . . . . . . 5223 1 595 . 1 1 56 56 PHE HE2 H 1 7.173 0.02 . . . . . . . . . . 5223 1 596 . 1 1 56 56 PHE CA C 13 59.482 0.2 . . . . . . . . . . 5223 1 597 . 1 1 56 56 PHE CB C 13 35.634 0.2 . . . . . . . . . . 5223 1 598 . 1 1 56 56 PHE N N 15 123.607 0.2 . . . . . . . . . . 5223 1 599 . 1 1 57 57 ASN H H 1 7.259 0.02 . . . . . . . . . . 5223 1 600 . 1 1 57 57 ASN HA H 1 4.047 0.02 . . . . . . . . . . 5223 1 601 . 1 1 57 57 ASN HB2 H 1 2.559 0.02 . . . . . . . . . . 5223 1 602 . 1 1 57 57 ASN HB3 H 1 1.499 0.02 . . . . . . . . . . 5223 1 603 . 1 1 57 57 ASN HD21 H 1 6.537 0.02 . . . . . . . . . . 5223 1 604 . 1 1 57 57 ASN HD22 H 1 7.346 0.02 . . . . . . . . . . 5223 1 605 . 1 1 57 57 ASN CA C 13 52.288 0.2 . . . . . . . . . . 5223 1 606 . 1 1 57 57 ASN CB C 13 35.688 0.2 . . . . . . . . . . 5223 1 607 . 1 1 57 57 ASN N N 15 113.464 0.2 . . . . . . . . . . 5223 1 608 . 1 1 57 57 ASN ND2 N 15 111.863 0.2 . . . . . . . . . . 5223 1 609 . 1 1 58 58 PHE H H 1 7.693 0.02 . . . . . . . . . . 5223 1 610 . 1 1 58 58 PHE HA H 1 4.537 0.02 . . . . . . . . . . 5223 1 611 . 1 1 58 58 PHE HB2 H 1 3.666 0.02 . . . . . . . . . . 5223 1 612 . 1 1 58 58 PHE HB3 H 1 3.284 0.02 . . . . . . . . . . 5223 1 613 . 1 1 58 58 PHE HD1 H 1 7.072 0.02 . . . . . . . . . . 5223 1 614 . 1 1 58 58 PHE HD2 H 1 7.072 0.02 . . . . . . . . . . 5223 1 615 . 1 1 58 58 PHE HE1 H 1 7.403 0.02 . . . . . . . . . . 5223 1 616 . 1 1 58 58 PHE HE2 H 1 7.403 0.02 . . . . . . . . . . 5223 1 617 . 1 1 58 58 PHE HZ H 1 7.323 0.02 . . . . . . . . . . 5223 1 618 . 1 1 58 58 PHE CA C 13 58.174 0.2 . . . . . . . . . . 5223 1 619 . 1 1 58 58 PHE CB C 13 39.450 0.2 . . . . . . . . . . 5223 1 620 . 1 1 58 58 PHE N N 15 119.804 0.2 . . . . . . . . . . 5223 1 621 . 1 1 59 59 VAL H H 1 7.041 0.02 . . . . . . . . . . 5223 1 622 . 1 1 59 59 VAL HA H 1 5.276 0.02 . . . . . . . . . . 5223 1 623 . 1 1 59 59 VAL HB H 1 1.811 0.02 . . . . . . . . . . 5223 1 624 . 1 1 59 59 VAL HG11 H 1 0.421 0.02 . . . . . . . . . . 5223 1 625 . 1 1 59 59 VAL HG12 H 1 0.421 0.02 . . . . . . . . . . 5223 1 626 . 1 1 59 59 VAL HG13 H 1 0.421 0.02 . . . . . . . . . . 5223 1 627 . 1 1 59 59 VAL HG21 H 1 0.722 0.02 . . . . . . . . . . 5223 1 628 . 1 1 59 59 VAL HG22 H 1 0.722 0.02 . . . . . . . . . . 5223 1 629 . 1 1 59 59 VAL HG23 H 1 0.722 0.02 . . . . . . . . . . 5223 1 630 . 1 1 59 59 VAL CA C 13 58.424 0.2 . . . . . . . . . . 5223 1 631 . 1 1 59 59 VAL CB C 13 35.827 0.2 . . . . . . . . . . 5223 1 632 . 1 1 59 59 VAL CG1 C 13 21.894 0.2 . . . . . . . . . . 5223 1 633 . 1 1 59 59 VAL CG2 C 13 17.798 0.2 . . . . . . . . . . 5223 1 634 . 1 1 59 59 VAL N N 15 108.875 0.2 . . . . . . . . . . 5223 1 635 . 1 1 60 60 ALA H H 1 8.591 0.02 . . . . . . . . . . 5223 1 636 . 1 1 60 60 ALA HA H 1 4.745 0.02 . . . . . . . . . . 5223 1 637 . 1 1 60 60 ALA HB1 H 1 1.399 0.02 . . . . . . . . . . 5223 1 638 . 1 1 60 60 ALA HB2 H 1 1.399 0.02 . . . . . . . . . . 5223 1 639 . 1 1 60 60 ALA HB3 H 1 1.399 0.02 . . . . . . . . . . 5223 1 640 . 1 1 60 60 ALA CA C 13 50.761 0.2 . . . . . . . . . . 5223 1 641 . 1 1 60 60 ALA CB C 13 23.062 0.2 . . . . . . . . . . 5223 1 642 . 1 1 60 60 ALA N N 15 121.783 0.2 . . . . . . . . . . 5223 1 643 . 1 1 61 61 LYS H H 1 8.638 0.02 . . . . . . . . . . 5223 1 644 . 1 1 61 61 LYS HA H 1 4.296 0.02 . . . . . . . . . . 5223 1 645 . 1 1 61 61 LYS HB2 H 1 1.930 0.02 . . . . . . . . . . 5223 1 646 . 1 1 61 61 LYS HB3 H 1 1.864 0.02 . . . . . . . . . . 5223 1 647 . 1 1 61 61 LYS HG2 H 1 1.638 0.02 . . . . . . . . . . 5223 1 648 . 1 1 61 61 LYS HG3 H 1 1.590 0.02 . . . . . . . . . . 5223 1 649 . 1 1 61 61 LYS HD2 H 1 1.789 0.02 . . . . . . . . . . 5223 1 650 . 1 1 61 61 LYS HD3 H 1 1.789 0.02 . . . . . . . . . . 5223 1 651 . 1 1 61 61 LYS HE2 H 1 3.077 0.02 . . . . . . . . . . 5223 1 652 . 1 1 61 61 LYS HE3 H 1 3.077 0.02 . . . . . . . . . . 5223 1 653 . 1 1 61 61 LYS CA C 13 57.628 0.2 . . . . . . . . . . 5223 1 654 . 1 1 61 61 LYS CB C 13 32.918 0.2 . . . . . . . . . . 5223 1 655 . 1 1 61 61 LYS CG C 13 24.999 0.2 . . . . . . . . . . 5223 1 656 . 1 1 61 61 LYS CD C 13 29.272 0.2 . . . . . . . . . . 5223 1 657 . 1 1 61 61 LYS CE C 13 42.163 0.2 . . . . . . . . . . 5223 1 658 . 1 1 61 61 LYS N N 15 120.790 0.2 . . . . . . . . . . 5223 1 659 . 1 1 62 62 ALA H H 1 8.364 0.02 . . . . . . . . . . 5223 1 660 . 1 1 62 62 ALA HA H 1 4.312 0.02 . . . . . . . . . . 5223 1 661 . 1 1 62 62 ALA HB1 H 1 1.290 0.02 . . . . . . . . . . 5223 1 662 . 1 1 62 62 ALA HB2 H 1 1.290 0.02 . . . . . . . . . . 5223 1 663 . 1 1 62 62 ALA HB3 H 1 1.290 0.02 . . . . . . . . . . 5223 1 664 . 1 1 62 62 ALA CA C 13 52.527 0.2 . . . . . . . . . . 5223 1 665 . 1 1 62 62 ALA CB C 13 19.665 0.2 . . . . . . . . . . 5223 1 666 . 1 1 62 62 ALA N N 15 126.598 0.2 . . . . . . . . . . 5223 1 667 . 1 1 63 63 ASN H H 1 7.949 0.02 . . . . . . . . . . 5223 1 668 . 1 1 63 63 ASN HA H 1 4.459 0.02 . . . . . . . . . . 5223 1 669 . 1 1 63 63 ASN HB2 H 1 2.724 0.02 . . . . . . . . . . 5223 1 670 . 1 1 63 63 ASN HB3 H 1 2.724 0.02 . . . . . . . . . . 5223 1 671 . 1 1 63 63 ASN HD21 H 1 6.822 0.02 . . . . . . . . . . 5223 1 672 . 1 1 63 63 ASN HD22 H 1 7.513 0.02 . . . . . . . . . . 5223 1 673 . 1 1 63 63 ASN CA C 13 54.608 0.2 . . . . . . . . . . 5223 1 674 . 1 1 63 63 ASN CB C 13 40.547 0.2 . . . . . . . . . . 5223 1 675 . 1 1 63 63 ASN N N 15 123.266 0.2 . . . . . . . . . . 5223 1 676 . 1 1 63 63 ASN ND2 N 15 112.647 0.2 . . . . . . . . . . 5223 1 stop_ save_