data_5561 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5561 _Entry.Title ; NMR solution structure of the activation domain of human procarboxipeptidase A2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-17 _Entry.Accession_date 2002-10-17 _Entry.Last_release_date 2003-02-21 _Entry.Original_release_date 2003-02-21 _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 'M. Angeles' Jimenez . . . 5561 2 Virtudes Villegas . . . 5561 3 Jorge Santoro . . . 5561 4 Luis Serrano . . . 5561 5 Josep Vendrell . . . 5561 6 Xavier Aviles . . . 5561 7 Manuel Rico . . . 5561 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5561 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 87 5561 '1H chemical shifts' 599 5561 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 . . 2003-02-21 2002-10-17 original author . 5561 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5561 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12538893 _Citation.Full_citation . _Citation.Title 'NMR Solution Structure of the Activation Domain of Human Procarboxipeptidase A2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _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 296 _Citation.Page_last 305 _Citation.Year 2003 _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 'M. Angeles' Jimenez . . . 5561 1 2 Virtudes Villegas . . . 5561 1 3 Jorge Santoro . . . 5561 1 4 Luis Serrano . . . 5561 1 5 Josep Vendrell . . . 5561 1 6 'F. Xavier' Aviles . . . 5561 1 7 Manuel Rico . . . 5561 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5561 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7896805 _Citation.Full_citation ; Catasus Ll, Vendrell J, Aviles FX, Carreira S, Puigserver & Billeter M. The sequence and conformation of human pancratic procarboxipeptidase A2. cDNA cloning, sequence analysis, and 3D model. J. Biol. Chem. 270, 6651-6657 (1995). ; _Citation.Title 'The sequence and conformation of human pancreatic procarboxypeptidase A2. cDNA cloning, sequence analysis, and three-dimensional model.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 270 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 6651 _Citation.Page_last 6657 _Citation.Year 1995 _Citation.Details ; A full-length cDNA clone coding for human pancreatic preprocarboxypeptidase A2 has been isolated from a lambda gt 11 human pancreatic library. Expression clones were identified by specific interaction with antisera raised against the native protein. The open reading frame of the polynucleotide sequence is 1254 base pairs in length and encodes a protein of 417 amino acids. This cDNA includes a short leader signal peptide of 16 amino acids and a 94-amino acid-long activation segment. The amino acid sequence shows 89% identity to that of rat procarboxypeptidase A2, the only A2 form sequenced so far, and 64% identity to that of human procarboxypeptidase A1. The newly determined sequence was modeled to the three-dimensional crystal structures of both bovine carboxypeptidase A and porcine procarboxypeptidase A1 by a novel distance geometry approach. Biases in the modeling were avoided by relying exclusively on automatic procedures and by using random structures as starting points. Information taken from the known homologous structures refers only to the backbone since no explicit data describing the conformation of side chains were transferred. Ten structures of human carboxypeptidase A2 were determined on the basis of each of the two known crystal structures. The root-mean-square distance for the backbone atoms between the 10 structures and their mean for 237 selected residues is 0.7 A when starting from the bovine protein and 0.8 A for 251 selected residues when starting from the porcine protein. The 94 residue-long activation segment was also determined in the modeling based on the porcine zymogen; its structure is well defined but not its orientation with respect to the enzyme moiety. The model obtained for human procarboxypeptidase A2 is discussed with respect to the specificity and activation of the enzyme. ; 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 L Catasus L. . . 5561 2 2 J Vendrell J. . . 5561 2 3 'F X' Aviles F. X. . 5561 2 4 S Carreira S. . . 5561 2 5 A Puigserver A. . . 5561 2 6 M Billeter M. . . 5561 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ADA2h _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ADA2h _Assembly.Entry_ID 5561 _Assembly.ID 1 _Assembly.Name 'Activation domain of human procarboxipeptidase A2' _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 momomer 5561 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 ADA2h 1 $ADA2h . . . native . . . . . 5561 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1O6X . . . . . . 5561 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Activation domain of human procarboxipeptidase A2' system 5561 1 ADA2h abbreviation 5561 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ADA2h _Entity.Sf_category entity _Entity.Sf_framecode ADA2h _Entity.Entry_ID 5561 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Activation domain of human procarboxipeptidase' _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 ; MRSLETFVGDQVLEIVPSNE EQIKNLLQLEAQEHLQLDFW KSPTTPGETAHVRVPFVNVQ AVKVFLESQGIAYSIMIEDV Q ; _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 81 _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 9212 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1AYE . "Human Procarboxypeptidase A2" . . . . . 96.30 401 100.00 100.00 7.90e-45 . . . . 5561 1 2 no PDB 1O6X . "Nmr Solution Structure Of The Activation Domain Of Human Procarboxypeptidase A2" . . . . . 98.77 81 100.00 100.00 1.29e-49 . . . . 5561 1 3 no DBJ BAG56890 . "unnamed protein product [Homo sapiens]" . . . . . 97.53 253 98.73 98.73 4.77e-46 . . . . 5561 1 4 no GB AAA74425 . "preprocarboxypeptidase A2 [Homo sapiens]" . . . . . 97.53 417 98.73 98.73 1.15e-44 . . . . 5561 1 5 no GB AAH07009 . "Carboxypeptidase A2 (pancreatic) [Homo sapiens]" . . . . . 97.53 417 97.47 97.47 7.78e-44 . . . . 5561 1 6 no GB AAH14571 . "Carboxypeptidase A2 (pancreatic) [Homo sapiens]" . . . . . 97.53 417 98.73 98.73 1.09e-44 . . . . 5561 1 7 no GB AAH15140 . "Carboxypeptidase A2 (pancreatic) [Homo sapiens]" . . . . . 97.53 417 98.73 98.73 1.09e-44 . . . . 5561 1 8 no GB AAP36067 . "carboxypeptidase A2 (pancreatic) [Homo sapiens]" . . . . . 97.53 417 97.47 97.47 7.78e-44 . . . . 5561 1 9 no REF NP_001860 . "carboxypeptidase A2 precursor [Homo sapiens]" . . . . . 97.53 419 98.73 98.73 9.94e-45 . . . . 5561 1 10 no REF XP_001156440 . "PREDICTED: carboxypeptidase A2 [Pan troglodytes]" . . . . . 97.53 419 98.73 98.73 9.94e-45 . . . . 5561 1 11 no REF XP_002818494 . "PREDICTED: LOW QUALITY PROTEIN: carboxypeptidase A2 [Pongo abelii]" . . . . . 97.53 419 97.47 97.47 3.34e-44 . . . . 5561 1 12 no REF XP_003813529 . "PREDICTED: carboxypeptidase A2 [Pan paniscus]" . . . . . 97.53 419 100.00 100.00 2.92e-45 . . . . 5561 1 13 no SP P48052 . "RecName: Full=Carboxypeptidase A2; Flags: Precursor [Homo sapiens]" . . . . . 97.53 419 98.73 98.73 9.94e-45 . . . . 5561 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Activation domain of human procarboxipeptidase' common 5561 1 ADA2h abbreviation 5561 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 . MET . 5561 1 2 . ARG . 5561 1 3 . SER . 5561 1 4 . LEU . 5561 1 5 . GLU . 5561 1 6 . THR . 5561 1 7 . PHE . 5561 1 8 . VAL . 5561 1 9 . GLY . 5561 1 10 . ASP . 5561 1 11 . GLN . 5561 1 12 . VAL . 5561 1 13 . LEU . 5561 1 14 . GLU . 5561 1 15 . ILE . 5561 1 16 . VAL . 5561 1 17 . PRO . 5561 1 18 . SER . 5561 1 19 . ASN . 5561 1 20 . GLU . 5561 1 21 . GLU . 5561 1 22 . GLN . 5561 1 23 . ILE . 5561 1 24 . LYS . 5561 1 25 . ASN . 5561 1 26 . LEU . 5561 1 27 . LEU . 5561 1 28 . GLN . 5561 1 29 . LEU . 5561 1 30 . GLU . 5561 1 31 . ALA . 5561 1 32 . GLN . 5561 1 33 . GLU . 5561 1 34 . HIS . 5561 1 35 . LEU . 5561 1 36 . GLN . 5561 1 37 . LEU . 5561 1 38 . ASP . 5561 1 39 . PHE . 5561 1 40 . TRP . 5561 1 41 . LYS . 5561 1 42 . SER . 5561 1 43 . PRO . 5561 1 44 . THR . 5561 1 45 . THR . 5561 1 46 . PRO . 5561 1 47 . GLY . 5561 1 48 . GLU . 5561 1 49 . THR . 5561 1 50 . ALA . 5561 1 51 . HIS . 5561 1 52 . VAL . 5561 1 53 . ARG . 5561 1 54 . VAL . 5561 1 55 . PRO . 5561 1 56 . PHE . 5561 1 57 . VAL . 5561 1 58 . ASN . 5561 1 59 . VAL . 5561 1 60 . GLN . 5561 1 61 . ALA . 5561 1 62 . VAL . 5561 1 63 . LYS . 5561 1 64 . VAL . 5561 1 65 . PHE . 5561 1 66 . LEU . 5561 1 67 . GLU . 5561 1 68 . SER . 5561 1 69 . GLN . 5561 1 70 . GLY . 5561 1 71 . ILE . 5561 1 72 . ALA . 5561 1 73 . TYR . 5561 1 74 . SER . 5561 1 75 . ILE . 5561 1 76 . MET . 5561 1 77 . ILE . 5561 1 78 . GLU . 5561 1 79 . ASP . 5561 1 80 . VAL . 5561 1 81 . GLN . 5561 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 5561 1 . ARG 2 2 5561 1 . SER 3 3 5561 1 . LEU 4 4 5561 1 . GLU 5 5 5561 1 . THR 6 6 5561 1 . PHE 7 7 5561 1 . VAL 8 8 5561 1 . GLY 9 9 5561 1 . ASP 10 10 5561 1 . GLN 11 11 5561 1 . VAL 12 12 5561 1 . LEU 13 13 5561 1 . GLU 14 14 5561 1 . ILE 15 15 5561 1 . VAL 16 16 5561 1 . PRO 17 17 5561 1 . SER 18 18 5561 1 . ASN 19 19 5561 1 . GLU 20 20 5561 1 . GLU 21 21 5561 1 . GLN 22 22 5561 1 . ILE 23 23 5561 1 . LYS 24 24 5561 1 . ASN 25 25 5561 1 . LEU 26 26 5561 1 . LEU 27 27 5561 1 . GLN 28 28 5561 1 . LEU 29 29 5561 1 . GLU 30 30 5561 1 . ALA 31 31 5561 1 . GLN 32 32 5561 1 . GLU 33 33 5561 1 . HIS 34 34 5561 1 . LEU 35 35 5561 1 . GLN 36 36 5561 1 . LEU 37 37 5561 1 . ASP 38 38 5561 1 . PHE 39 39 5561 1 . TRP 40 40 5561 1 . LYS 41 41 5561 1 . SER 42 42 5561 1 . PRO 43 43 5561 1 . THR 44 44 5561 1 . THR 45 45 5561 1 . PRO 46 46 5561 1 . GLY 47 47 5561 1 . GLU 48 48 5561 1 . THR 49 49 5561 1 . ALA 50 50 5561 1 . HIS 51 51 5561 1 . VAL 52 52 5561 1 . ARG 53 53 5561 1 . VAL 54 54 5561 1 . PRO 55 55 5561 1 . PHE 56 56 5561 1 . VAL 57 57 5561 1 . ASN 58 58 5561 1 . VAL 59 59 5561 1 . GLN 60 60 5561 1 . ALA 61 61 5561 1 . VAL 62 62 5561 1 . LYS 63 63 5561 1 . VAL 64 64 5561 1 . PHE 65 65 5561 1 . LEU 66 66 5561 1 . GLU 67 67 5561 1 . SER 68 68 5561 1 . GLN 69 69 5561 1 . GLY 70 70 5561 1 . ILE 71 71 5561 1 . ALA 72 72 5561 1 . TYR 73 73 5561 1 . SER 74 74 5561 1 . ILE 75 75 5561 1 . MET 76 76 5561 1 . ILE 77 77 5561 1 . GLU 78 78 5561 1 . ASP 79 79 5561 1 . VAL 80 80 5561 1 . GLN 81 81 5561 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 5561 _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 $ADA2h . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5561 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 5561 _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 $ADA2h . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli K12 XL-1-BLUE . . . . XL-1-BLUE 'E. coli' . . . . . plasmid . . pTZ18U . . . . . . 5561 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Sample.Sf_category sample _Sample.Sf_framecode sample-1 _Sample.Entry_ID 5561 _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 'Activation domain of human procarboxipeptidase' . . . 1 $ADA2h . . 2.0 . . mM . . . . 5561 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5561 1 stop_ save_ save_sample-2 _Sample.Sf_category sample _Sample.Sf_framecode sample-2 _Sample.Entry_ID 5561 _Sample.ID 2 _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 'Activation domain of human procarboxipeptidase' '[U-95.5% 15N]' . . 1 $ADA2h . . 2.0 . . mM . . . . 5561 2 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5561 2 stop_ save_ ####################### # Sample conditions # ####################### save_Exp_cond-1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Exp_cond-1 _Sample_condition_list.Entry_ID 5561 _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 7.0 0.1 n/a 5561 1 temperature 298 0.1 K 5561 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5561 _Software.ID 1 _Software.Name XEASY _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 5561 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 5561 _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 AMX . 600 . . . 5561 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 5561 _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 '2D 1H-1H COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 1 4 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 1 5 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 1 6 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 1 7 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5561 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 5561 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H 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_ 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 5561 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _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 5561 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H 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 5561 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-15N 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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5561 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-1H-15N 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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5561 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _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 5561 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '2D 1H-13C 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_ #################### # 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 5561 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal . . . . . . . . 5561 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5561 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5561 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Exp_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 . 5561 1 . . 2 $sample-2 . 5561 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.02 0.01 . 1 . . . . . . . . 5561 1 2 . 1 1 1 1 MET HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5561 1 3 . 1 1 1 1 MET HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5561 1 4 . 1 1 1 1 MET HG2 H 1 2.60 0.01 . 1 . . . . . . . . 5561 1 5 . 1 1 1 1 MET HG3 H 1 2.60 0.01 . 1 . . . . . . . . 5561 1 6 . 1 1 2 2 ARG HA H 1 4.40 0.01 . 1 . . . . . . . . 5561 1 7 . 1 1 2 2 ARG HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5561 1 8 . 1 1 2 2 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . 5561 1 9 . 1 1 2 2 ARG HG2 H 1 1.62 0.01 . 1 . . . . . . . . 5561 1 10 . 1 1 2 2 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 5561 1 11 . 1 1 2 2 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 5561 1 12 . 1 1 2 2 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 5561 1 13 . 1 1 3 3 SER N N 15 114.8 0.01 . 1 . . . . . . . . 5561 1 14 . 1 1 3 3 SER H H 1 8.44 0.01 . 1 . . . . . . . . 5561 1 15 . 1 1 3 3 SER HA H 1 4.53 0.01 . 1 . . . . . . . . 5561 1 16 . 1 1 3 3 SER HB2 H 1 3.79 0.01 . 1 . . . . . . . . 5561 1 17 . 1 1 3 3 SER HB3 H 1 3.79 0.01 . 1 . . . . . . . . 5561 1 18 . 1 1 4 4 LEU N N 15 124.5 0.01 . 1 . . . . . . . . 5561 1 19 . 1 1 4 4 LEU H H 1 8.41 0.01 . 1 . . . . . . . . 5561 1 20 . 1 1 4 4 LEU HA H 1 4.33 0.01 . 1 . . . . . . . . 5561 1 21 . 1 1 4 4 LEU HB2 H 1 1.60 0.01 . 2 . . . . . . . . 5561 1 22 . 1 1 4 4 LEU HB3 H 1 1.51 0.01 . 2 . . . . . . . . 5561 1 23 . 1 1 4 4 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5561 1 24 . 1 1 4 4 LEU HD11 H 1 0.87 0.01 . 2 . . . . . . . . 5561 1 25 . 1 1 4 4 LEU HD12 H 1 0.87 0.01 . 2 . . . . . . . . 5561 1 26 . 1 1 4 4 LEU HD13 H 1 0.87 0.01 . 2 . . . . . . . . 5561 1 27 . 1 1 4 4 LEU HD21 H 1 0.77 0.01 . 2 . . . . . . . . 5561 1 28 . 1 1 4 4 LEU HD22 H 1 0.77 0.01 . 2 . . . . . . . . 5561 1 29 . 1 1 4 4 LEU HD23 H 1 0.77 0.01 . 2 . . . . . . . . 5561 1 30 . 1 1 5 5 GLU N N 15 121.8 0.01 . 1 . . . . . . . . 5561 1 31 . 1 1 5 5 GLU H H 1 8.34 0.01 . 1 . . . . . . . . 5561 1 32 . 1 1 5 5 GLU HA H 1 4.30 0.01 . 1 . . . . . . . . 5561 1 33 . 1 1 5 5 GLU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5561 1 34 . 1 1 5 5 GLU HB3 H 1 1.90 0.01 . 2 . . . . . . . . 5561 1 35 . 1 1 5 5 GLU HG2 H 1 2.22 0.01 . 1 . . . . . . . . 5561 1 36 . 1 1 5 5 GLU HG3 H 1 2.22 0.01 . 1 . . . . . . . . 5561 1 37 . 1 1 6 6 THR N N 15 113.6 0.01 . 1 . . . . . . . . 5561 1 38 . 1 1 6 6 THR H H 1 7.97 0.01 . 1 . . . . . . . . 5561 1 39 . 1 1 6 6 THR HA H 1 4.32 0.01 . 1 . . . . . . . . 5561 1 40 . 1 1 6 6 THR HB H 1 4.17 0.01 . 1 . . . . . . . . 5561 1 41 . 1 1 6 6 THR HG21 H 1 1.15 0.01 . 1 . . . . . . . . 5561 1 42 . 1 1 6 6 THR HG22 H 1 1.15 0.01 . 1 . . . . . . . . 5561 1 43 . 1 1 6 6 THR HG23 H 1 1.15 0.01 . 1 . . . . . . . . 5561 1 44 . 1 1 7 7 PHE N N 15 122.9 0.01 . 1 . . . . . . . . 5561 1 45 . 1 1 7 7 PHE H H 1 8.33 0.01 . 1 . . . . . . . . 5561 1 46 . 1 1 7 7 PHE HA H 1 4.70 0.01 . 1 . . . . . . . . 5561 1 47 . 1 1 7 7 PHE HB2 H 1 3.16 0.01 . 2 . . . . . . . . 5561 1 48 . 1 1 7 7 PHE HB3 H 1 3.04 0.01 . 2 . . . . . . . . 5561 1 49 . 1 1 7 7 PHE HD1 H 1 7.27 0.01 . 1 . . . . . . . . 5561 1 50 . 1 1 7 7 PHE HD2 H 1 7.27 0.01 . 1 . . . . . . . . 5561 1 51 . 1 1 7 7 PHE HE1 H 1 7.30 0.01 . 1 . . . . . . . . 5561 1 52 . 1 1 7 7 PHE HE2 H 1 7.30 0.01 . 1 . . . . . . . . 5561 1 53 . 1 1 7 7 PHE HZ H 1 7.28 0.01 . 1 . . . . . . . . 5561 1 54 . 1 1 8 8 VAL N N 15 121.8 0.01 . 1 . . . . . . . . 5561 1 55 . 1 1 8 8 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5561 1 56 . 1 1 8 8 VAL HA H 1 3.92 0.01 . 1 . . . . . . . . 5561 1 57 . 1 1 8 8 VAL HB H 1 1.81 0.01 . 1 . . . . . . . . 5561 1 58 . 1 1 8 8 VAL HG11 H 1 0.80 0.01 . 2 . . . . . . . . 5561 1 59 . 1 1 8 8 VAL HG12 H 1 0.80 0.01 . 2 . . . . . . . . 5561 1 60 . 1 1 8 8 VAL HG13 H 1 0.80 0.01 . 2 . . . . . . . . 5561 1 61 . 1 1 8 8 VAL HG21 H 1 0.71 0.01 . 2 . . . . . . . . 5561 1 62 . 1 1 8 8 VAL HG22 H 1 0.71 0.01 . 2 . . . . . . . . 5561 1 63 . 1 1 8 8 VAL HG23 H 1 0.71 0.01 . 2 . . . . . . . . 5561 1 64 . 1 1 9 9 GLY N N 15 113.2 0.01 . 1 . . . . . . . . 5561 1 65 . 1 1 9 9 GLY H H 1 8.23 0.01 . 1 . . . . . . . . 5561 1 66 . 1 1 9 9 GLY HA2 H 1 3.99 0.01 . 2 . . . . . . . . 5561 1 67 . 1 1 9 9 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . 5561 1 68 . 1 1 10 10 ASP N N 15 120.5 0.01 . 1 . . . . . . . . 5561 1 69 . 1 1 10 10 ASP H H 1 8.34 0.01 . 1 . . . . . . . . 5561 1 70 . 1 1 10 10 ASP HA H 1 4.74 0.01 . 1 . . . . . . . . 5561 1 71 . 1 1 10 10 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 5561 1 72 . 1 1 10 10 ASP HB3 H 1 2.51 0.01 . 2 . . . . . . . . 5561 1 73 . 1 1 11 11 GLN N N 15 116.1 0.01 . 1 . . . . . . . . 5561 1 74 . 1 1 11 11 GLN H H 1 8.15 0.01 . 1 . . . . . . . . 5561 1 75 . 1 1 11 11 GLN HA H 1 4.91 0.01 . 1 . . . . . . . . 5561 1 76 . 1 1 11 11 GLN HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5561 1 77 . 1 1 11 11 GLN HB3 H 1 1.69 0.01 . 2 . . . . . . . . 5561 1 78 . 1 1 11 11 GLN HG2 H 1 2.48 0.01 . 2 . . . . . . . . 5561 1 79 . 1 1 11 11 GLN HG3 H 1 2.39 0.01 . 2 . . . . . . . . 5561 1 80 . 1 1 11 11 GLN NE2 N 15 108.8 0.01 . 1 . . . . . . . . 5561 1 81 . 1 1 11 11 GLN HE21 H 1 6.70 0.01 . 2 . . . . . . . . 5561 1 82 . 1 1 11 11 GLN HE22 H 1 7.55 0.01 . 2 . . . . . . . . 5561 1 83 . 1 1 12 12 VAL N N 15 121.3 0.01 . 1 . . . . . . . . 5561 1 84 . 1 1 12 12 VAL H H 1 8.80 0.01 . 1 . . . . . . . . 5561 1 85 . 1 1 12 12 VAL HA H 1 4.79 0.01 . 1 . . . . . . . . 5561 1 86 . 1 1 12 12 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 5561 1 87 . 1 1 12 12 VAL HG11 H 1 0.35 0.01 . 1 . . . . . . . . 5561 1 88 . 1 1 12 12 VAL HG12 H 1 0.35 0.01 . 1 . . . . . . . . 5561 1 89 . 1 1 12 12 VAL HG13 H 1 0.35 0.01 . 1 . . . . . . . . 5561 1 90 . 1 1 12 12 VAL HG21 H 1 0.35 0.01 . 1 . . . . . . . . 5561 1 91 . 1 1 12 12 VAL HG22 H 1 0.35 0.01 . 1 . . . . . . . . 5561 1 92 . 1 1 12 12 VAL HG23 H 1 0.35 0.01 . 1 . . . . . . . . 5561 1 93 . 1 1 13 13 LEU N N 15 127.1 0.01 . 1 . . . . . . . . 5561 1 94 . 1 1 13 13 LEU H H 1 9.05 0.01 . 1 . . . . . . . . 5561 1 95 . 1 1 13 13 LEU HA H 1 5.11 0.01 . 1 . . . . . . . . 5561 1 96 . 1 1 13 13 LEU HB2 H 1 1.51 0.01 . 2 . . . . . . . . 5561 1 97 . 1 1 13 13 LEU HB3 H 1 1.32 0.01 . 2 . . . . . . . . 5561 1 98 . 1 1 13 13 LEU HG H 1 1.64 0.01 . 1 . . . . . . . . 5561 1 99 . 1 1 13 13 LEU HD11 H 1 0.65 0.01 . 2 . . . . . . . . 5561 1 100 . 1 1 13 13 LEU HD12 H 1 0.65 0.01 . 2 . . . . . . . . 5561 1 101 . 1 1 13 13 LEU HD13 H 1 0.65 0.01 . 2 . . . . . . . . 5561 1 102 . 1 1 13 13 LEU HD21 H 1 0.52 0.01 . 2 . . . . . . . . 5561 1 103 . 1 1 13 13 LEU HD22 H 1 0.52 0.01 . 2 . . . . . . . . 5561 1 104 . 1 1 13 13 LEU HD23 H 1 0.52 0.01 . 2 . . . . . . . . 5561 1 105 . 1 1 14 14 GLU N N 15 122.8 0.01 . 1 . . . . . . . . 5561 1 106 . 1 1 14 14 GLU H H 1 9.06 0.01 . 1 . . . . . . . . 5561 1 107 . 1 1 14 14 GLU HA H 1 5.25 0.01 . 1 . . . . . . . . 5561 1 108 . 1 1 14 14 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5561 1 109 . 1 1 14 14 GLU HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5561 1 110 . 1 1 14 14 GLU HG2 H 1 2.07 0.01 . 1 . . . . . . . . 5561 1 111 . 1 1 14 14 GLU HG3 H 1 2.07 0.01 . 1 . . . . . . . . 5561 1 112 . 1 1 15 15 ILE N N 15 127.4 0.01 . 1 . . . . . . . . 5561 1 113 . 1 1 15 15 ILE H H 1 9.35 0.01 . 1 . . . . . . . . 5561 1 114 . 1 1 15 15 ILE HA H 1 4.84 0.01 . 1 . . . . . . . . 5561 1 115 . 1 1 15 15 ILE HB H 1 1.57 0.01 . 1 . . . . . . . . 5561 1 116 . 1 1 15 15 ILE HG21 H 1 1.01 0.01 . 1 . . . . . . . . 5561 1 117 . 1 1 15 15 ILE HG22 H 1 1.01 0.01 . 1 . . . . . . . . 5561 1 118 . 1 1 15 15 ILE HG23 H 1 1.01 0.01 . 1 . . . . . . . . 5561 1 119 . 1 1 15 15 ILE HG13 H 1 0.97 0.01 . 2 . . . . . . . . 5561 1 120 . 1 1 15 15 ILE HD11 H 1 0.74 0.01 . 1 . . . . . . . . 5561 1 121 . 1 1 15 15 ILE HD12 H 1 0.74 0.01 . 1 . . . . . . . . 5561 1 122 . 1 1 15 15 ILE HD13 H 1 0.74 0.01 . 1 . . . . . . . . 5561 1 123 . 1 1 16 16 VAL N N 15 125.5 0.01 . 1 . . . . . . . . 5561 1 124 . 1 1 16 16 VAL H H 1 8.57 0.01 . 1 . . . . . . . . 5561 1 125 . 1 1 16 16 VAL HA H 1 4.72 0.01 . 1 . . . . . . . . 5561 1 126 . 1 1 16 16 VAL HB H 1 2.10 0.01 . 1 . . . . . . . . 5561 1 127 . 1 1 16 16 VAL HG11 H 1 0.80 0.01 . 2 . . . . . . . . 5561 1 128 . 1 1 16 16 VAL HG12 H 1 0.80 0.01 . 2 . . . . . . . . 5561 1 129 . 1 1 16 16 VAL HG13 H 1 0.80 0.01 . 2 . . . . . . . . 5561 1 130 . 1 1 16 16 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 5561 1 131 . 1 1 16 16 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 5561 1 132 . 1 1 16 16 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 5561 1 133 . 1 1 17 17 PRO HA H 1 4.83 0.01 . 1 . . . . . . . . 5561 1 134 . 1 1 17 17 PRO HB2 H 1 2.02 0.01 . 2 . . . . . . . . 5561 1 135 . 1 1 17 17 PRO HB3 H 1 1.62 0.01 . 2 . . . . . . . . 5561 1 136 . 1 1 17 17 PRO HG2 H 1 2.32 0.01 . 2 . . . . . . . . 5561 1 137 . 1 1 17 17 PRO HG3 H 1 1.77 0.01 . 2 . . . . . . . . 5561 1 138 . 1 1 17 17 PRO HD2 H 1 4.39 0.01 . 2 . . . . . . . . 5561 1 139 . 1 1 17 17 PRO HD3 H 1 3.47 0.01 . 2 . . . . . . . . 5561 1 140 . 1 1 18 18 SER N N 15 117.5 0.01 . 1 . . . . . . . . 5561 1 141 . 1 1 18 18 SER H H 1 9.18 0.01 . 1 . . . . . . . . 5561 1 142 . 1 1 18 18 SER HA H 1 4.53 0.01 . 1 . . . . . . . . 5561 1 143 . 1 1 18 18 SER HB2 H 1 4.09 0.01 . 2 . . . . . . . . 5561 1 144 . 1 1 18 18 SER HB3 H 1 3.90 0.01 . 2 . . . . . . . . 5561 1 145 . 1 1 19 19 ASN N N 15 115.0 0.01 . 1 . . . . . . . . 5561 1 146 . 1 1 19 19 ASN H H 1 7.50 0.01 . 1 . . . . . . . . 5561 1 147 . 1 1 19 19 ASN HA H 1 4.68 0.01 . 1 . . . . . . . . 5561 1 148 . 1 1 19 19 ASN HB2 H 1 3.24 0.01 . 2 . . . . . . . . 5561 1 149 . 1 1 19 19 ASN HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5561 1 150 . 1 1 19 19 ASN ND2 N 15 112.4 0.01 . 1 . . . . . . . . 5561 1 151 . 1 1 19 19 ASN HD21 H 1 7.03 0.01 . 2 . . . . . . . . 5561 1 152 . 1 1 19 19 ASN HD22 H 1 7.43 0.01 . 2 . . . . . . . . 5561 1 153 . 1 1 20 20 GLU N N 15 118.2 0.01 . 1 . . . . . . . . 5561 1 154 . 1 1 20 20 GLU H H 1 9.13 0.01 . 1 . . . . . . . . 5561 1 155 . 1 1 20 20 GLU HA H 1 4.00 0.01 . 1 . . . . . . . . 5561 1 156 . 1 1 20 20 GLU HB2 H 1 2.10 0.01 . 1 . . . . . . . . 5561 1 157 . 1 1 20 20 GLU HB3 H 1 2.10 0.01 . 1 . . . . . . . . 5561 1 158 . 1 1 20 20 GLU HG2 H 1 2.39 0.01 . 1 . . . . . . . . 5561 1 159 . 1 1 20 20 GLU HG3 H 1 2.39 0.01 . 1 . . . . . . . . 5561 1 160 . 1 1 21 21 GLU N N 15 123.4 0.01 . 1 . . . . . . . . 5561 1 161 . 1 1 21 21 GLU H H 1 8.44 0.01 . 1 . . . . . . . . 5561 1 162 . 1 1 21 21 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 5561 1 163 . 1 1 21 21 GLU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 5561 1 164 . 1 1 21 21 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5561 1 165 . 1 1 21 21 GLU HG2 H 1 2.38 0.01 . 2 . . . . . . . . 5561 1 166 . 1 1 21 21 GLU HG3 H 1 2.32 0.01 . 2 . . . . . . . . 5561 1 167 . 1 1 22 22 GLN N N 15 117.9 0.01 . 1 . . . . . . . . 5561 1 168 . 1 1 22 22 GLN H H 1 8.57 0.01 . 1 . . . . . . . . 5561 1 169 . 1 1 22 22 GLN HA H 1 4.22 0.01 . 1 . . . . . . . . 5561 1 170 . 1 1 22 22 GLN HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5561 1 171 . 1 1 22 22 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5561 1 172 . 1 1 22 22 GLN HG2 H 1 3.17 0.01 . 2 . . . . . . . . 5561 1 173 . 1 1 22 22 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . 5561 1 174 . 1 1 22 22 GLN NE2 N 15 111.2 0.01 . 1 . . . . . . . . 5561 1 175 . 1 1 22 22 GLN HE21 H 1 6.53 0.01 . 2 . . . . . . . . 5561 1 176 . 1 1 22 22 GLN HE22 H 1 7.45 0.01 . 2 . . . . . . . . 5561 1 177 . 1 1 23 23 ILE N N 15 118.7 0.01 . 1 . . . . . . . . 5561 1 178 . 1 1 23 23 ILE H H 1 7.45 0.01 . 1 . . . . . . . . 5561 1 179 . 1 1 23 23 ILE HA H 1 3.50 0.01 . 1 . . . . . . . . 5561 1 180 . 1 1 23 23 ILE HB H 1 2.12 0.01 . 1 . . . . . . . . 5561 1 181 . 1 1 23 23 ILE HG21 H 1 0.81 0.01 . 1 . . . . . . . . 5561 1 182 . 1 1 23 23 ILE HG22 H 1 0.81 0.01 . 1 . . . . . . . . 5561 1 183 . 1 1 23 23 ILE HG23 H 1 0.81 0.01 . 1 . . . . . . . . 5561 1 184 . 1 1 23 23 ILE HG12 H 1 1.72 0.01 . 2 . . . . . . . . 5561 1 185 . 1 1 23 23 ILE HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5561 1 186 . 1 1 23 23 ILE HD11 H 1 0.54 0.01 . 1 . . . . . . . . 5561 1 187 . 1 1 23 23 ILE HD12 H 1 0.54 0.01 . 1 . . . . . . . . 5561 1 188 . 1 1 23 23 ILE HD13 H 1 0.54 0.01 . 1 . . . . . . . . 5561 1 189 . 1 1 24 24 LYS N N 15 119.7 0.01 . 1 . . . . . . . . 5561 1 190 . 1 1 24 24 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 5561 1 191 . 1 1 24 24 LYS HA H 1 3.96 0.01 . 1 . . . . . . . . 5561 1 192 . 1 1 24 24 LYS HB2 H 1 2.01 0.01 . 2 . . . . . . . . 5561 1 193 . 1 1 24 24 LYS HB3 H 1 1.64 0.01 . 2 . . . . . . . . 5561 1 194 . 1 1 24 24 LYS HG2 H 1 1.42 0.01 . 1 . . . . . . . . 5561 1 195 . 1 1 24 24 LYS HG3 H 1 1.42 0.01 . 1 . . . . . . . . 5561 1 196 . 1 1 24 24 LYS HD2 H 1 1.71 0.01 . 1 . . . . . . . . 5561 1 197 . 1 1 24 24 LYS HD3 H 1 1.71 0.01 . 1 . . . . . . . . 5561 1 198 . 1 1 24 24 LYS HE2 H 1 2.96 0.01 . 1 . . . . . . . . 5561 1 199 . 1 1 24 24 LYS HE3 H 1 2.96 0.01 . 1 . . . . . . . . 5561 1 200 . 1 1 25 25 ASN N N 15 117.5 0.01 . 1 . . . . . . . . 5561 1 201 . 1 1 25 25 ASN H H 1 8.38 0.01 . 1 . . . . . . . . 5561 1 202 . 1 1 25 25 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 5561 1 203 . 1 1 25 25 ASN HB2 H 1 3.02 0.01 . 2 . . . . . . . . 5561 1 204 . 1 1 25 25 ASN HB3 H 1 2.71 0.01 . 2 . . . . . . . . 5561 1 205 . 1 1 25 25 ASN ND2 N 15 110.9 0.01 . 1 . . . . . . . . 5561 1 206 . 1 1 25 25 ASN HD21 H 1 7.09 0.01 . 2 . . . . . . . . 5561 1 207 . 1 1 25 25 ASN HD22 H 1 7.58 0.01 . 2 . . . . . . . . 5561 1 208 . 1 1 26 26 LEU N N 15 120.9 0.01 . 1 . . . . . . . . 5561 1 209 . 1 1 26 26 LEU H H 1 8.27 0.01 . 1 . . . . . . . . 5561 1 210 . 1 1 26 26 LEU HA H 1 4.21 0.01 . 1 . . . . . . . . 5561 1 211 . 1 1 26 26 LEU HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5561 1 212 . 1 1 26 26 LEU HB3 H 1 1.57 0.01 . 2 . . . . . . . . 5561 1 213 . 1 1 26 26 LEU HG H 1 2.10 0.01 . 1 . . . . . . . . 5561 1 214 . 1 1 26 26 LEU HD11 H 1 0.97 0.01 . 2 . . . . . . . . 5561 1 215 . 1 1 26 26 LEU HD12 H 1 0.97 0.01 . 2 . . . . . . . . 5561 1 216 . 1 1 26 26 LEU HD13 H 1 0.97 0.01 . 2 . . . . . . . . 5561 1 217 . 1 1 26 26 LEU HD21 H 1 0.93 0.01 . 2 . . . . . . . . 5561 1 218 . 1 1 26 26 LEU HD22 H 1 0.93 0.01 . 2 . . . . . . . . 5561 1 219 . 1 1 26 26 LEU HD23 H 1 0.93 0.01 . 2 . . . . . . . . 5561 1 220 . 1 1 27 27 LEU N N 15 119.5 0.01 . 1 . . . . . . . . 5561 1 221 . 1 1 27 27 LEU H H 1 8.34 0.01 . 1 . . . . . . . . 5561 1 222 . 1 1 27 27 LEU HA H 1 4.09 0.01 . 1 . . . . . . . . 5561 1 223 . 1 1 27 27 LEU HB2 H 1 1.50 0.01 . 2 . . . . . . . . 5561 1 224 . 1 1 27 27 LEU HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5561 1 225 . 1 1 27 27 LEU HG H 1 1.79 0.01 . 1 . . . . . . . . 5561 1 226 . 1 1 27 27 LEU HD11 H 1 0.86 0.01 . 2 . . . . . . . . 5561 1 227 . 1 1 27 27 LEU HD12 H 1 0.86 0.01 . 2 . . . . . . . . 5561 1 228 . 1 1 27 27 LEU HD13 H 1 0.86 0.01 . 2 . . . . . . . . 5561 1 229 . 1 1 27 27 LEU HD21 H 1 0.77 0.01 . 2 . . . . . . . . 5561 1 230 . 1 1 27 27 LEU HD22 H 1 0.77 0.01 . 2 . . . . . . . . 5561 1 231 . 1 1 27 27 LEU HD23 H 1 0.77 0.01 . 2 . . . . . . . . 5561 1 232 . 1 1 28 28 GLN N N 15 119.4 0.01 . 1 . . . . . . . . 5561 1 233 . 1 1 28 28 GLN H H 1 7.93 0.01 . 1 . . . . . . . . 5561 1 234 . 1 1 28 28 GLN HA H 1 4.16 0.01 . 1 . . . . . . . . 5561 1 235 . 1 1 28 28 GLN HB2 H 1 2.35 0.01 . 2 . . . . . . . . 5561 1 236 . 1 1 28 28 GLN HB3 H 1 2.23 0.01 . 2 . . . . . . . . 5561 1 237 . 1 1 28 28 GLN HG2 H 1 2.59 0.01 . 2 . . . . . . . . 5561 1 238 . 1 1 28 28 GLN HG3 H 1 2.43 0.01 . 2 . . . . . . . . 5561 1 239 . 1 1 28 28 GLN NE2 N 15 111.2 0.01 . 1 . . . . . . . . 5561 1 240 . 1 1 28 28 GLN HE21 H 1 7.46 0.01 . 2 . . . . . . . . 5561 1 241 . 1 1 28 28 GLN HE22 H 1 6.89 0.01 . 2 . . . . . . . . 5561 1 242 . 1 1 29 29 LEU N N 15 121.4 0.01 . 1 . . . . . . . . 5561 1 243 . 1 1 29 29 LEU H H 1 7.66 0.01 . 1 . . . . . . . . 5561 1 244 . 1 1 29 29 LEU HA H 1 3.84 0.01 . 1 . . . . . . . . 5561 1 245 . 1 1 29 29 LEU HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5561 1 246 . 1 1 29 29 LEU HB3 H 1 1.48 0.01 . 2 . . . . . . . . 5561 1 247 . 1 1 29 29 LEU HG H 1 1.44 0.01 . 1 . . . . . . . . 5561 1 248 . 1 1 29 29 LEU HD11 H 1 0.47 0.01 . 2 . . . . . . . . 5561 1 249 . 1 1 29 29 LEU HD12 H 1 0.47 0.01 . 2 . . . . . . . . 5561 1 250 . 1 1 29 29 LEU HD13 H 1 0.47 0.01 . 2 . . . . . . . . 5561 1 251 . 1 1 29 29 LEU HD21 H 1 0.36 0.01 . 2 . . . . . . . . 5561 1 252 . 1 1 29 29 LEU HD22 H 1 0.36 0.01 . 2 . . . . . . . . 5561 1 253 . 1 1 29 29 LEU HD23 H 1 0.36 0.01 . 2 . . . . . . . . 5561 1 254 . 1 1 30 30 GLU N N 15 117.5 0.01 . 1 . . . . . . . . 5561 1 255 . 1 1 30 30 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 5561 1 256 . 1 1 30 30 GLU HA H 1 3.77 0.01 . 1 . . . . . . . . 5561 1 257 . 1 1 30 30 GLU HB2 H 1 2.03 0.01 . 2 . . . . . . . . 5561 1 258 . 1 1 30 30 GLU HB3 H 1 1.56 0.01 . 2 . . . . . . . . 5561 1 259 . 1 1 30 30 GLU HG2 H 1 2.11 0.01 . 1 . . . . . . . . 5561 1 260 . 1 1 30 30 GLU HG3 H 1 2.11 0.01 . 1 . . . . . . . . 5561 1 261 . 1 1 31 31 ALA N N 15 117.7 0.01 . 1 . . . . . . . . 5561 1 262 . 1 1 31 31 ALA H H 1 7.30 0.01 . 1 . . . . . . . . 5561 1 263 . 1 1 31 31 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 5561 1 264 . 1 1 31 31 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 5561 1 265 . 1 1 31 31 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 5561 1 266 . 1 1 31 31 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 5561 1 267 . 1 1 32 32 GLN N N 15 118.0 0.01 . 1 . . . . . . . . 5561 1 268 . 1 1 32 32 GLN H H 1 7.59 0.01 . 1 . . . . . . . . 5561 1 269 . 1 1 32 32 GLN HA H 1 4.43 0.01 . 1 . . . . . . . . 5561 1 270 . 1 1 32 32 GLN HB2 H 1 2.23 0.01 . 2 . . . . . . . . 5561 1 271 . 1 1 32 32 GLN HB3 H 1 1.90 0.01 . 2 . . . . . . . . 5561 1 272 . 1 1 32 32 GLN HG2 H 1 2.53 0.01 . 2 . . . . . . . . 5561 1 273 . 1 1 32 32 GLN HG3 H 1 2.47 0.01 . 2 . . . . . . . . 5561 1 274 . 1 1 32 32 GLN NE2 N 15 111.5 0.01 . 1 . . . . . . . . 5561 1 275 . 1 1 32 32 GLN HE21 H 1 6.76 0.01 . 2 . . . . . . . . 5561 1 276 . 1 1 32 32 GLN HE22 H 1 7.27 0.01 . 2 . . . . . . . . 5561 1 277 . 1 1 33 33 GLU N N 15 124.8 0.01 . 1 . . . . . . . . 5561 1 278 . 1 1 33 33 GLU H H 1 8.50 0.01 . 1 . . . . . . . . 5561 1 279 . 1 1 33 33 GLU HA H 1 4.14 0.01 . 1 . . . . . . . . 5561 1 280 . 1 1 33 33 GLU HB2 H 1 2.13 0.01 . 2 . . . . . . . . 5561 1 281 . 1 1 33 33 GLU HB3 H 1 2.06 0.01 . 2 . . . . . . . . 5561 1 282 . 1 1 33 33 GLU HG2 H 1 2.35 0.01 . 2 . . . . . . . . 5561 1 283 . 1 1 33 33 GLU HG3 H 1 2.28 0.01 . 2 . . . . . . . . 5561 1 284 . 1 1 34 34 HIS HA H 1 4.50 0.01 . 1 . . . . . . . . 5561 1 285 . 1 1 34 34 HIS HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5561 1 286 . 1 1 34 34 HIS HB3 H 1 3.10 0.01 . 2 . . . . . . . . 5561 1 287 . 1 1 34 34 HIS HD2 H 1 7.00 0.01 . 1 . . . . . . . . 5561 1 288 . 1 1 34 34 HIS HE1 H 1 7.95 0.01 . 1 . . . . . . . . 5561 1 289 . 1 1 35 35 LEU N N 15 119.0 0.01 . 1 . . . . . . . . 5561 1 290 . 1 1 35 35 LEU H H 1 7.20 0.01 . 1 . . . . . . . . 5561 1 291 . 1 1 35 35 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 5561 1 292 . 1 1 35 35 LEU HB2 H 1 1.67 0.01 . 2 . . . . . . . . 5561 1 293 . 1 1 35 35 LEU HB3 H 1 1.11 0.01 . 2 . . . . . . . . 5561 1 294 . 1 1 35 35 LEU HG H 1 0.86 0.01 . 1 . . . . . . . . 5561 1 295 . 1 1 35 35 LEU HD11 H 1 0.68 0.01 . 2 . . . . . . . . 5561 1 296 . 1 1 35 35 LEU HD12 H 1 0.68 0.01 . 2 . . . . . . . . 5561 1 297 . 1 1 35 35 LEU HD13 H 1 0.68 0.01 . 2 . . . . . . . . 5561 1 298 . 1 1 35 35 LEU HD21 H 1 0.58 0.01 . 2 . . . . . . . . 5561 1 299 . 1 1 35 35 LEU HD22 H 1 0.58 0.01 . 2 . . . . . . . . 5561 1 300 . 1 1 35 35 LEU HD23 H 1 0.58 0.01 . 2 . . . . . . . . 5561 1 301 . 1 1 36 36 GLN N N 15 113.5 0.01 . 1 . . . . . . . . 5561 1 302 . 1 1 36 36 GLN H H 1 7.72 0.01 . 1 . . . . . . . . 5561 1 303 . 1 1 36 36 GLN HA H 1 3.96 0.01 . 1 . . . . . . . . 5561 1 304 . 1 1 36 36 GLN HB2 H 1 2.17 0.01 . 2 . . . . . . . . 5561 1 305 . 1 1 36 36 GLN HB3 H 1 2.06 0.01 . 2 . . . . . . . . 5561 1 306 . 1 1 36 36 GLN HG2 H 1 2.26 0.01 . 2 . . . . . . . . 5561 1 307 . 1 1 36 36 GLN HG3 H 1 2.30 0.01 . 2 . . . . . . . . 5561 1 308 . 1 1 36 36 GLN NE2 N 15 112.2 0.01 . 1 . . . . . . . . 5561 1 309 . 1 1 36 36 GLN HE21 H 1 7.54 0.01 . 2 . . . . . . . . 5561 1 310 . 1 1 36 36 GLN HE22 H 1 6.82 0.01 . 2 . . . . . . . . 5561 1 311 . 1 1 37 37 LEU N N 15 115.7 0.01 . 1 . . . . . . . . 5561 1 312 . 1 1 37 37 LEU H H 1 8.11 0.01 . 1 . . . . . . . . 5561 1 313 . 1 1 37 37 LEU HA H 1 4.29 0.01 . 1 . . . . . . . . 5561 1 314 . 1 1 37 37 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5561 1 315 . 1 1 37 37 LEU HB3 H 1 1.02 0.01 . 2 . . . . . . . . 5561 1 316 . 1 1 37 37 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 5561 1 317 . 1 1 37 37 LEU HD11 H 1 0.71 0.01 . 1 . . . . . . . . 5561 1 318 . 1 1 37 37 LEU HD12 H 1 0.71 0.01 . 1 . . . . . . . . 5561 1 319 . 1 1 37 37 LEU HD13 H 1 0.71 0.01 . 1 . . . . . . . . 5561 1 320 . 1 1 37 37 LEU HD21 H 1 0.71 0.01 . 1 . . . . . . . . 5561 1 321 . 1 1 37 37 LEU HD22 H 1 0.71 0.01 . 1 . . . . . . . . 5561 1 322 . 1 1 37 37 LEU HD23 H 1 0.71 0.01 . 1 . . . . . . . . 5561 1 323 . 1 1 38 38 ASP N N 15 120.0 0.01 . 1 . . . . . . . . 5561 1 324 . 1 1 38 38 ASP H H 1 7.97 0.01 . 1 . . . . . . . . 5561 1 325 . 1 1 38 38 ASP HA H 1 5.10 0.01 . 1 . . . . . . . . 5561 1 326 . 1 1 38 38 ASP HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5561 1 327 . 1 1 38 38 ASP HB3 H 1 2.63 0.01 . 2 . . . . . . . . 5561 1 328 . 1 1 39 39 PHE N N 15 125.4 0.01 . 1 . . . . . . . . 5561 1 329 . 1 1 39 39 PHE H H 1 9.51 0.01 . 1 . . . . . . . . 5561 1 330 . 1 1 39 39 PHE HA H 1 4.82 0.01 . 1 . . . . . . . . 5561 1 331 . 1 1 39 39 PHE HB2 H 1 3.27 0.01 . 2 . . . . . . . . 5561 1 332 . 1 1 39 39 PHE HB3 H 1 2.74 0.01 . 2 . . . . . . . . 5561 1 333 . 1 1 39 39 PHE HD1 H 1 7.38 0.01 . 1 . . . . . . . . 5561 1 334 . 1 1 39 39 PHE HD2 H 1 7.38 0.01 . 1 . . . . . . . . 5561 1 335 . 1 1 39 39 PHE HE1 H 1 6.99 0.01 . 1 . . . . . . . . 5561 1 336 . 1 1 39 39 PHE HE2 H 1 6.99 0.01 . 1 . . . . . . . . 5561 1 337 . 1 1 40 40 TRP N N 15 130.2 0.01 . 1 . . . . . . . . 5561 1 338 . 1 1 40 40 TRP H H 1 8.12 0.01 . 1 . . . . . . . . 5561 1 339 . 1 1 40 40 TRP HA H 1 4.78 0.01 . 1 . . . . . . . . 5561 1 340 . 1 1 40 40 TRP HB2 H 1 3.43 0.01 . 2 . . . . . . . . 5561 1 341 . 1 1 40 40 TRP HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5561 1 342 . 1 1 40 40 TRP NE1 N 15 127.9 0.01 . 1 . . . . . . . . 5561 1 343 . 1 1 40 40 TRP HD1 H 1 7.03 0.01 . 1 . . . . . . . . 5561 1 344 . 1 1 40 40 TRP HE3 H 1 7.48 0.01 . 1 . . . . . . . . 5561 1 345 . 1 1 40 40 TRP HE1 H 1 9.97 0.01 . 1 . . . . . . . . 5561 1 346 . 1 1 40 40 TRP HZ3 H 1 6.97 0.01 . 1 . . . . . . . . 5561 1 347 . 1 1 40 40 TRP HZ2 H 1 7.35 0.01 . 1 . . . . . . . . 5561 1 348 . 1 1 40 40 TRP HH2 H 1 7.11 0.01 . 1 . . . . . . . . 5561 1 349 . 1 1 41 41 LYS N N 15 118.6 0.01 . 1 . . . . . . . . 5561 1 350 . 1 1 41 41 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 5561 1 351 . 1 1 41 41 LYS HA H 1 4.68 0.01 . 1 . . . . . . . . 5561 1 352 . 1 1 41 41 LYS HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5561 1 353 . 1 1 41 41 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 5561 1 354 . 1 1 41 41 LYS HG2 H 1 1.26 0.01 . 1 . . . . . . . . 5561 1 355 . 1 1 41 41 LYS HG3 H 1 1.26 0.01 . 1 . . . . . . . . 5561 1 356 . 1 1 41 41 LYS HD2 H 1 1.47 0.01 . 2 . . . . . . . . 5561 1 357 . 1 1 41 41 LYS HD3 H 1 1.05 0.01 . 2 . . . . . . . . 5561 1 358 . 1 1 41 41 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 5561 1 359 . 1 1 41 41 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 5561 1 360 . 1 1 42 42 SER N N 15 123.6 0.01 . 1 . . . . . . . . 5561 1 361 . 1 1 42 42 SER H H 1 9.01 0.01 . 1 . . . . . . . . 5561 1 362 . 1 1 42 42 SER HA H 1 4.50 0.01 . 1 . . . . . . . . 5561 1 363 . 1 1 42 42 SER HB2 H 1 3.86 0.01 . 2 . . . . . . . . 5561 1 364 . 1 1 42 42 SER HB3 H 1 3.69 0.01 . 2 . . . . . . . . 5561 1 365 . 1 1 43 43 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . 5561 1 366 . 1 1 43 43 PRO HB2 H 1 1.96 0.01 . 1 . . . . . . . . 5561 1 367 . 1 1 43 43 PRO HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5561 1 368 . 1 1 43 43 PRO HG2 H 1 1.89 0.01 . 2 . . . . . . . . 5561 1 369 . 1 1 43 43 PRO HG3 H 1 1.57 0.01 . 2 . . . . . . . . 5561 1 370 . 1 1 43 43 PRO HD2 H 1 3.25 0.01 . 2 . . . . . . . . 5561 1 371 . 1 1 43 43 PRO HD3 H 1 3.51 0.01 . 2 . . . . . . . . 5561 1 372 . 1 1 44 44 THR N N 15 113.1 0.01 . 1 . . . . . . . . 5561 1 373 . 1 1 44 44 THR H H 1 9.12 0.01 . 1 . . . . . . . . 5561 1 374 . 1 1 44 44 THR HA H 1 4.41 0.01 . 1 . . . . . . . . 5561 1 375 . 1 1 44 44 THR HB H 1 4.23 0.01 . 1 . . . . . . . . 5561 1 376 . 1 1 44 44 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5561 1 377 . 1 1 44 44 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5561 1 378 . 1 1 44 44 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5561 1 379 . 1 1 45 45 THR N N 15 113.6 0.01 . 1 . . . . . . . . 5561 1 380 . 1 1 45 45 THR H H 1 8.31 0.01 . 1 . . . . . . . . 5561 1 381 . 1 1 45 45 THR HA H 1 4.83 0.01 . 1 . . . . . . . . 5561 1 382 . 1 1 45 45 THR HB H 1 4.24 0.01 . 1 . . . . . . . . 5561 1 383 . 1 1 45 45 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . 5561 1 384 . 1 1 45 45 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . 5561 1 385 . 1 1 45 45 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . 5561 1 386 . 1 1 46 46 PRO HA H 1 3.85 0.01 . 1 . . . . . . . . 5561 1 387 . 1 1 46 46 PRO HB2 H 1 2.25 0.01 . 2 . . . . . . . . 5561 1 388 . 1 1 46 46 PRO HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5561 1 389 . 1 1 46 46 PRO HG2 H 1 1.36 0.01 . 1 . . . . . . . . 5561 1 390 . 1 1 46 46 PRO HG3 H 1 1.36 0.01 . 1 . . . . . . . . 5561 1 391 . 1 1 46 46 PRO HD2 H 1 3.72 0.01 . 1 . . . . . . . . 5561 1 392 . 1 1 46 46 PRO HD3 H 1 3.72 0.01 . 1 . . . . . . . . 5561 1 393 . 1 1 47 47 GLY N N 15 111.5 0.01 . 1 . . . . . . . . 5561 1 394 . 1 1 47 47 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 5561 1 395 . 1 1 47 47 GLY HA2 H 1 4.29 0.01 . 2 . . . . . . . . 5561 1 396 . 1 1 47 47 GLY HA3 H 1 3.46 0.01 . 2 . . . . . . . . 5561 1 397 . 1 1 48 48 GLU N N 15 119.7 0.01 . 1 . . . . . . . . 5561 1 398 . 1 1 48 48 GLU H H 1 7.48 0.01 . 1 . . . . . . . . 5561 1 399 . 1 1 48 48 GLU HA H 1 4.60 0.01 . 1 . . . . . . . . 5561 1 400 . 1 1 48 48 GLU HB2 H 1 2.05 0.01 . 1 . . . . . . . . 5561 1 401 . 1 1 48 48 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . 5561 1 402 . 1 1 48 48 GLU HG2 H 1 2.34 0.01 . 2 . . . . . . . . 5561 1 403 . 1 1 48 48 GLU HG3 H 1 2.18 0.01 . 2 . . . . . . . . 5561 1 404 . 1 1 49 49 THR N N 15 114.2 0.01 . 1 . . . . . . . . 5561 1 405 . 1 1 49 49 THR H H 1 8.51 0.01 . 1 . . . . . . . . 5561 1 406 . 1 1 49 49 THR HA H 1 4.50 0.01 . 1 . . . . . . . . 5561 1 407 . 1 1 49 49 THR HB H 1 4.07 0.01 . 1 . . . . . . . . 5561 1 408 . 1 1 49 49 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 5561 1 409 . 1 1 49 49 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 5561 1 410 . 1 1 49 49 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 5561 1 411 . 1 1 50 50 ALA N N 15 123.6 0.01 . 1 . . . . . . . . 5561 1 412 . 1 1 50 50 ALA H H 1 9.23 0.01 . 1 . . . . . . . . 5561 1 413 . 1 1 50 50 ALA HA H 1 4.58 0.01 . 1 . . . . . . . . 5561 1 414 . 1 1 50 50 ALA HB1 H 1 1.31 0.01 . 1 . . . . . . . . 5561 1 415 . 1 1 50 50 ALA HB2 H 1 1.31 0.01 . 1 . . . . . . . . 5561 1 416 . 1 1 50 50 ALA HB3 H 1 1.31 0.01 . 1 . . . . . . . . 5561 1 417 . 1 1 51 51 HIS N N 15 120.4 0.01 . 1 . . . . . . . . 5561 1 418 . 1 1 51 51 HIS H H 1 9.05 0.01 . 1 . . . . . . . . 5561 1 419 . 1 1 51 51 HIS HA H 1 5.92 0.01 . 1 . . . . . . . . 5561 1 420 . 1 1 51 51 HIS HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5561 1 421 . 1 1 51 51 HIS HB3 H 1 2.64 0.01 . 2 . . . . . . . . 5561 1 422 . 1 1 51 51 HIS HD2 H 1 6.94 0.01 . 1 . . . . . . . . 5561 1 423 . 1 1 51 51 HIS HE1 H 1 7.78 0.01 . 1 . . . . . . . . 5561 1 424 . 1 1 52 52 VAL N N 15 121.8 0.01 . 1 . . . . . . . . 5561 1 425 . 1 1 52 52 VAL H H 1 8.84 0.01 . 1 . . . . . . . . 5561 1 426 . 1 1 52 52 VAL HA H 1 4.59 0.01 . 1 . . . . . . . . 5561 1 427 . 1 1 52 52 VAL HB H 1 1.15 0.01 . 1 . . . . . . . . 5561 1 428 . 1 1 52 52 VAL HG11 H 1 0.49 0.01 . 2 . . . . . . . . 5561 1 429 . 1 1 52 52 VAL HG12 H 1 0.49 0.01 . 2 . . . . . . . . 5561 1 430 . 1 1 52 52 VAL HG13 H 1 0.49 0.01 . 2 . . . . . . . . 5561 1 431 . 1 1 52 52 VAL HG21 H 1 0.04 0.01 . 2 . . . . . . . . 5561 1 432 . 1 1 52 52 VAL HG22 H 1 0.04 0.01 . 2 . . . . . . . . 5561 1 433 . 1 1 52 52 VAL HG23 H 1 0.04 0.01 . 2 . . . . . . . . 5561 1 434 . 1 1 53 53 ARG N N 15 129.7 0.01 . 1 . . . . . . . . 5561 1 435 . 1 1 53 53 ARG H H 1 8.80 0.01 . 1 . . . . . . . . 5561 1 436 . 1 1 53 53 ARG HA H 1 4.58 0.01 . 1 . . . . . . . . 5561 1 437 . 1 1 53 53 ARG HB2 H 1 1.87 0.01 . 2 . . . . . . . . 5561 1 438 . 1 1 53 53 ARG HB3 H 1 1.26 0.01 . 2 . . . . . . . . 5561 1 439 . 1 1 53 53 ARG HG2 H 1 1.32 0.01 . 2 . . . . . . . . 5561 1 440 . 1 1 53 53 ARG HG3 H 1 0.91 0.01 . 2 . . . . . . . . 5561 1 441 . 1 1 53 53 ARG HD2 H 1 3.33 0.01 . 1 . . . . . . . . 5561 1 442 . 1 1 53 53 ARG HD3 H 1 3.33 0.01 . 1 . . . . . . . . 5561 1 443 . 1 1 53 53 ARG NE N 15 85.0 0.01 . 1 . . . . . . . . 5561 1 444 . 1 1 53 53 ARG HE H 1 8.12 0.01 . 1 . . . . . . . . 5561 1 445 . 1 1 54 54 VAL N N 15 128.9 0.01 . 1 . . . . . . . . 5561 1 446 . 1 1 54 54 VAL H H 1 9.28 0.01 . 1 . . . . . . . . 5561 1 447 . 1 1 54 54 VAL HA H 1 4.54 0.01 . 1 . . . . . . . . 5561 1 448 . 1 1 54 54 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . 5561 1 449 . 1 1 54 54 VAL HG11 H 1 0.85 0.01 . 2 . . . . . . . . 5561 1 450 . 1 1 54 54 VAL HG12 H 1 0.85 0.01 . 2 . . . . . . . . 5561 1 451 . 1 1 54 54 VAL HG13 H 1 0.85 0.01 . 2 . . . . . . . . 5561 1 452 . 1 1 54 54 VAL HG21 H 1 0.79 0.01 . 2 . . . . . . . . 5561 1 453 . 1 1 54 54 VAL HG22 H 1 0.79 0.01 . 2 . . . . . . . . 5561 1 454 . 1 1 54 54 VAL HG23 H 1 0.79 0.01 . 2 . . . . . . . . 5561 1 455 . 1 1 55 55 PRO HA H 1 4.69 0.01 . 1 . . . . . . . . 5561 1 456 . 1 1 55 55 PRO HB2 H 1 2.50 0.01 . 2 . . . . . . . . 5561 1 457 . 1 1 55 55 PRO HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5561 1 458 . 1 1 55 55 PRO HG2 H 1 2.19 0.01 . 2 . . . . . . . . 5561 1 459 . 1 1 55 55 PRO HG3 H 1 2.07 0.01 . 2 . . . . . . . . 5561 1 460 . 1 1 55 55 PRO HD2 H 1 3.96 0.01 . 2 . . . . . . . . 5561 1 461 . 1 1 55 55 PRO HD3 H 1 3.59 0.01 . 2 . . . . . . . . 5561 1 462 . 1 1 56 56 PHE N N 15 125.0 0.01 . 1 . . . . . . . . 5561 1 463 . 1 1 56 56 PHE H H 1 9.14 0.01 . 1 . . . . . . . . 5561 1 464 . 1 1 56 56 PHE HA H 1 4.24 0.01 . 1 . . . . . . . . 5561 1 465 . 1 1 56 56 PHE HB2 H 1 3.41 0.01 . 2 . . . . . . . . 5561 1 466 . 1 1 56 56 PHE HB3 H 1 2.97 0.01 . 2 . . . . . . . . 5561 1 467 . 1 1 56 56 PHE HD1 H 1 7.30 0.01 . 1 . . . . . . . . 5561 1 468 . 1 1 56 56 PHE HD2 H 1 7.30 0.01 . 1 . . . . . . . . 5561 1 469 . 1 1 56 56 PHE HE1 H 1 7.37 0.01 . 1 . . . . . . . . 5561 1 470 . 1 1 56 56 PHE HE2 H 1 7.37 0.01 . 1 . . . . . . . . 5561 1 471 . 1 1 56 56 PHE HZ H 1 7.33 0.01 . 1 . . . . . . . . 5561 1 472 . 1 1 57 57 VAL N N 15 112.4 0.01 . 1 . . . . . . . . 5561 1 473 . 1 1 57 57 VAL H H 1 8.22 0.01 . 1 . . . . . . . . 5561 1 474 . 1 1 57 57 VAL HA H 1 3.79 0.01 . 1 . . . . . . . . 5561 1 475 . 1 1 57 57 VAL HB H 1 2.21 0.01 . 1 . . . . . . . . 5561 1 476 . 1 1 57 57 VAL HG11 H 1 1.01 0.01 . 2 . . . . . . . . 5561 1 477 . 1 1 57 57 VAL HG12 H 1 1.01 0.01 . 2 . . . . . . . . 5561 1 478 . 1 1 57 57 VAL HG13 H 1 1.01 0.01 . 2 . . . . . . . . 5561 1 479 . 1 1 57 57 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . 5561 1 480 . 1 1 57 57 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . 5561 1 481 . 1 1 57 57 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . 5561 1 482 . 1 1 58 58 ASN N N 15 115.6 0.01 . 1 . . . . . . . . 5561 1 483 . 1 1 58 58 ASN H H 1 8.08 0.01 . 1 . . . . . . . . 5561 1 484 . 1 1 58 58 ASN HA H 1 5.24 0.01 . 1 . . . . . . . . 5561 1 485 . 1 1 58 58 ASN HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5561 1 486 . 1 1 58 58 ASN HB3 H 1 2.32 0.01 . 2 . . . . . . . . 5561 1 487 . 1 1 58 58 ASN ND2 N 15 113.5 0.01 . 1 . . . . . . . . 5561 1 488 . 1 1 58 58 ASN HD21 H 1 7.20 0.01 . 2 . . . . . . . . 5561 1 489 . 1 1 58 58 ASN HD22 H 1 7.07 0.01 . 2 . . . . . . . . 5561 1 490 . 1 1 59 59 VAL N N 15 121.8 0.01 . 1 . . . . . . . . 5561 1 491 . 1 1 59 59 VAL H H 1 7.46 0.01 . 1 . . . . . . . . 5561 1 492 . 1 1 59 59 VAL HA H 1 3.35 0.01 . 1 . . . . . . . . 5561 1 493 . 1 1 59 59 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . 5561 1 494 . 1 1 59 59 VAL HG11 H 1 1.02 0.01 . 2 . . . . . . . . 5561 1 495 . 1 1 59 59 VAL HG12 H 1 1.02 0.01 . 2 . . . . . . . . 5561 1 496 . 1 1 59 59 VAL HG13 H 1 1.02 0.01 . 2 . . . . . . . . 5561 1 497 . 1 1 59 59 VAL HG21 H 1 0.81 0.01 . 2 . . . . . . . . 5561 1 498 . 1 1 59 59 VAL HG22 H 1 0.81 0.01 . 2 . . . . . . . . 5561 1 499 . 1 1 59 59 VAL HG23 H 1 0.81 0.01 . 2 . . . . . . . . 5561 1 500 . 1 1 60 60 GLN N N 15 119.3 0.01 . 1 . . . . . . . . 5561 1 501 . 1 1 60 60 GLN H H 1 8.49 0.01 . 1 . . . . . . . . 5561 1 502 . 1 1 60 60 GLN HA H 1 3.96 0.01 . 1 . . . . . . . . 5561 1 503 . 1 1 60 60 GLN HB2 H 1 2.04 0.01 . 1 . . . . . . . . 5561 1 504 . 1 1 60 60 GLN HB3 H 1 2.04 0.01 . 1 . . . . . . . . 5561 1 505 . 1 1 60 60 GLN HG2 H 1 2.39 0.01 . 1 . . . . . . . . 5561 1 506 . 1 1 60 60 GLN HG3 H 1 2.39 0.01 . 1 . . . . . . . . 5561 1 507 . 1 1 60 60 GLN NE2 N 15 111.8 0.01 . 1 . . . . . . . . 5561 1 508 . 1 1 60 60 GLN HE21 H 1 6.94 0.01 . 2 . . . . . . . . 5561 1 509 . 1 1 60 60 GLN HE22 H 1 7.38 0.01 . 2 . . . . . . . . 5561 1 510 . 1 1 61 61 ALA N N 15 120.6 0.01 . 1 . . . . . . . . 5561 1 511 . 1 1 61 61 ALA H H 1 8.08 0.01 . 1 . . . . . . . . 5561 1 512 . 1 1 61 61 ALA HA H 1 4.05 0.01 . 1 . . . . . . . . 5561 1 513 . 1 1 61 61 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5561 1 514 . 1 1 61 61 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5561 1 515 . 1 1 61 61 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5561 1 516 . 1 1 62 62 VAL N N 15 118.6 0.01 . 1 . . . . . . . . 5561 1 517 . 1 1 62 62 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 5561 1 518 . 1 1 62 62 VAL HA H 1 3.51 0.01 . 1 . . . . . . . . 5561 1 519 . 1 1 62 62 VAL HB H 1 2.01 0.01 . 1 . . . . . . . . 5561 1 520 . 1 1 62 62 VAL HG11 H 1 0.96 0.01 . 2 . . . . . . . . 5561 1 521 . 1 1 62 62 VAL HG12 H 1 0.96 0.01 . 2 . . . . . . . . 5561 1 522 . 1 1 62 62 VAL HG13 H 1 0.96 0.01 . 2 . . . . . . . . 5561 1 523 . 1 1 62 62 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 5561 1 524 . 1 1 62 62 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 5561 1 525 . 1 1 62 62 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 5561 1 526 . 1 1 63 63 LYS N N 15 120.5 0.01 . 1 . . . . . . . . 5561 1 527 . 1 1 63 63 LYS H H 1 8.34 0.01 . 1 . . . . . . . . 5561 1 528 . 1 1 63 63 LYS HA H 1 3.42 0.01 . 1 . . . . . . . . 5561 1 529 . 1 1 63 63 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . 5561 1 530 . 1 1 63 63 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 5561 1 531 . 1 1 63 63 LYS HG2 H 1 1.56 0.01 . 2 . . . . . . . . 5561 1 532 . 1 1 63 63 LYS HG3 H 1 0.97 0.01 . 2 . . . . . . . . 5561 1 533 . 1 1 63 63 LYS HD2 H 1 1.74 0.01 . 2 . . . . . . . . 5561 1 534 . 1 1 63 63 LYS HD3 H 1 1.67 0.01 . 2 . . . . . . . . 5561 1 535 . 1 1 63 63 LYS HE2 H 1 2.88 0.01 . 1 . . . . . . . . 5561 1 536 . 1 1 63 63 LYS HE3 H 1 2.88 0.01 . 1 . . . . . . . . 5561 1 537 . 1 1 64 64 VAL N N 15 117.6 0.01 . 1 . . . . . . . . 5561 1 538 . 1 1 64 64 VAL H H 1 8.32 0.01 . 1 . . . . . . . . 5561 1 539 . 1 1 64 64 VAL HA H 1 3.74 0.01 . 1 . . . . . . . . 5561 1 540 . 1 1 64 64 VAL HB H 1 2.14 0.01 . 1 . . . . . . . . 5561 1 541 . 1 1 64 64 VAL HG11 H 1 1.11 0.01 . 2 . . . . . . . . 5561 1 542 . 1 1 64 64 VAL HG12 H 1 1.11 0.01 . 2 . . . . . . . . 5561 1 543 . 1 1 64 64 VAL HG13 H 1 1.11 0.01 . 2 . . . . . . . . 5561 1 544 . 1 1 64 64 VAL HG21 H 1 1.00 0.01 . 2 . . . . . . . . 5561 1 545 . 1 1 64 64 VAL HG22 H 1 1.00 0.01 . 2 . . . . . . . . 5561 1 546 . 1 1 64 64 VAL HG23 H 1 1.00 0.01 . 2 . . . . . . . . 5561 1 547 . 1 1 65 65 PHE N N 15 122.2 0.01 . 1 . . . . . . . . 5561 1 548 . 1 1 65 65 PHE H H 1 7.81 0.01 . 1 . . . . . . . . 5561 1 549 . 1 1 65 65 PHE HA H 1 4.24 0.01 . 1 . . . . . . . . 5561 1 550 . 1 1 65 65 PHE HB2 H 1 3.31 0.01 . 2 . . . . . . . . 5561 1 551 . 1 1 65 65 PHE HB3 H 1 3.23 0.01 . 2 . . . . . . . . 5561 1 552 . 1 1 65 65 PHE HD1 H 1 7.15 0.01 . 1 . . . . . . . . 5561 1 553 . 1 1 65 65 PHE HD2 H 1 7.15 0.01 . 1 . . . . . . . . 5561 1 554 . 1 1 65 65 PHE HE1 H 1 7.19 0.01 . 1 . . . . . . . . 5561 1 555 . 1 1 65 65 PHE HE2 H 1 7.19 0.01 . 1 . . . . . . . . 5561 1 556 . 1 1 66 66 LEU N N 15 119.8 0.01 . 1 . . . . . . . . 5561 1 557 . 1 1 66 66 LEU H H 1 8.71 0.01 . 1 . . . . . . . . 5561 1 558 . 1 1 66 66 LEU HA H 1 3.67 0.01 . 1 . . . . . . . . 5561 1 559 . 1 1 66 66 LEU HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5561 1 560 . 1 1 66 66 LEU HB3 H 1 1.67 0.01 . 2 . . . . . . . . 5561 1 561 . 1 1 66 66 LEU HG H 1 2.07 0.01 . 1 . . . . . . . . 5561 1 562 . 1 1 66 66 LEU HD11 H 1 0.81 0.01 . 2 . . . . . . . . 5561 1 563 . 1 1 66 66 LEU HD12 H 1 0.81 0.01 . 2 . . . . . . . . 5561 1 564 . 1 1 66 66 LEU HD13 H 1 0.81 0.01 . 2 . . . . . . . . 5561 1 565 . 1 1 66 66 LEU HD21 H 1 0.22 0.01 . 2 . . . . . . . . 5561 1 566 . 1 1 66 66 LEU HD22 H 1 0.22 0.01 . 2 . . . . . . . . 5561 1 567 . 1 1 66 66 LEU HD23 H 1 0.22 0.01 . 2 . . . . . . . . 5561 1 568 . 1 1 67 67 GLU N N 15 118.0 0.01 . 1 . . . . . . . . 5561 1 569 . 1 1 67 67 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 5561 1 570 . 1 1 67 67 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 5561 1 571 . 1 1 67 67 GLU HB2 H 1 2.17 0.01 . 2 . . . . . . . . 5561 1 572 . 1 1 67 67 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 5561 1 573 . 1 1 67 67 GLU HG2 H 1 2.86 0.01 . 2 . . . . . . . . 5561 1 574 . 1 1 67 67 GLU HG3 H 1 2.60 0.01 . 2 . . . . . . . . 5561 1 575 . 1 1 68 68 SER N N 15 116.8 0.01 . 1 . . . . . . . . 5561 1 576 . 1 1 68 68 SER H H 1 8.54 0.01 . 1 . . . . . . . . 5561 1 577 . 1 1 68 68 SER HA H 1 4.24 0.01 . 1 . . . . . . . . 5561 1 578 . 1 1 68 68 SER HB2 H 1 4.03 0.01 . 2 . . . . . . . . 5561 1 579 . 1 1 68 68 SER HB3 H 1 4.00 0.01 . 2 . . . . . . . . 5561 1 580 . 1 1 69 69 GLN N N 15 117.6 0.01 . 1 . . . . . . . . 5561 1 581 . 1 1 69 69 GLN H H 1 7.35 0.01 . 1 . . . . . . . . 5561 1 582 . 1 1 69 69 GLN HA H 1 4.25 0.01 . 1 . . . . . . . . 5561 1 583 . 1 1 69 69 GLN HB2 H 1 1.50 0.01 . 2 . . . . . . . . 5561 1 584 . 1 1 69 69 GLN HB3 H 1 1.45 0.01 . 2 . . . . . . . . 5561 1 585 . 1 1 69 69 GLN HG2 H 1 2.25 0.01 . 2 . . . . . . . . 5561 1 586 . 1 1 69 69 GLN HG3 H 1 1.81 0.01 . 2 . . . . . . . . 5561 1 587 . 1 1 69 69 GLN NE2 N 15 111.7 0.01 . 1 . . . . . . . . 5561 1 588 . 1 1 69 69 GLN HE21 H 1 6.43 0.01 . 2 . . . . . . . . 5561 1 589 . 1 1 69 69 GLN HE22 H 1 6.75 0.01 . 2 . . . . . . . . 5561 1 590 . 1 1 70 70 GLY N N 15 109.3 0.01 . 1 . . . . . . . . 5561 1 591 . 1 1 70 70 GLY H H 1 7.75 0.01 . 1 . . . . . . . . 5561 1 592 . 1 1 70 70 GLY HA2 H 1 3.93 0.01 . 2 . . . . . . . . 5561 1 593 . 1 1 70 70 GLY HA3 H 1 3.89 0.01 . 2 . . . . . . . . 5561 1 594 . 1 1 71 71 ILE N N 15 121.1 0.01 . 1 . . . . . . . . 5561 1 595 . 1 1 71 71 ILE H H 1 8.22 0.01 . 1 . . . . . . . . 5561 1 596 . 1 1 71 71 ILE HA H 1 3.97 0.01 . 1 . . . . . . . . 5561 1 597 . 1 1 71 71 ILE HB H 1 1.69 0.01 . 1 . . . . . . . . 5561 1 598 . 1 1 71 71 ILE HG21 H 1 0.87 0.01 . 1 . . . . . . . . 5561 1 599 . 1 1 71 71 ILE HG22 H 1 0.87 0.01 . 1 . . . . . . . . 5561 1 600 . 1 1 71 71 ILE HG23 H 1 0.87 0.01 . 1 . . . . . . . . 5561 1 601 . 1 1 71 71 ILE HD11 H 1 0.66 0.01 . 1 . . . . . . . . 5561 1 602 . 1 1 71 71 ILE HD12 H 1 0.66 0.01 . 1 . . . . . . . . 5561 1 603 . 1 1 71 71 ILE HD13 H 1 0.66 0.01 . 1 . . . . . . . . 5561 1 604 . 1 1 72 72 ALA N N 15 132.6 0.01 . 1 . . . . . . . . 5561 1 605 . 1 1 72 72 ALA H H 1 8.71 0.01 . 1 . . . . . . . . 5561 1 606 . 1 1 72 72 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 5561 1 607 . 1 1 72 72 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 5561 1 608 . 1 1 72 72 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 5561 1 609 . 1 1 72 72 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 5561 1 610 . 1 1 73 73 TYR N N 15 115.3 0.01 . 1 . . . . . . . . 5561 1 611 . 1 1 73 73 TYR H H 1 7.87 0.01 . 1 . . . . . . . . 5561 1 612 . 1 1 73 73 TYR HA H 1 5.71 0.01 . 1 . . . . . . . . 5561 1 613 . 1 1 73 73 TYR HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5561 1 614 . 1 1 73 73 TYR HB3 H 1 2.80 0.01 . 2 . . . . . . . . 5561 1 615 . 1 1 73 73 TYR HD1 H 1 6.97 0.01 . 1 . . . . . . . . 5561 1 616 . 1 1 73 73 TYR HD2 H 1 6.97 0.01 . 1 . . . . . . . . 5561 1 617 . 1 1 73 73 TYR HE1 H 1 6.75 0.01 . 1 . . . . . . . . 5561 1 618 . 1 1 73 73 TYR HE2 H 1 6.75 0.01 . 1 . . . . . . . . 5561 1 619 . 1 1 74 74 SER N N 15 113.7 0.01 . 1 . . . . . . . . 5561 1 620 . 1 1 74 74 SER H H 1 9.14 0.01 . 1 . . . . . . . . 5561 1 621 . 1 1 74 74 SER HA H 1 4.53 0.01 . 1 . . . . . . . . 5561 1 622 . 1 1 74 74 SER HB2 H 1 3.80 0.01 . 1 . . . . . . . . 5561 1 623 . 1 1 74 74 SER HB3 H 1 3.80 0.01 . 1 . . . . . . . . 5561 1 624 . 1 1 75 75 ILE N N 15 122.9 0.01 . 1 . . . . . . . . 5561 1 625 . 1 1 75 75 ILE H H 1 8.88 0.01 . 1 . . . . . . . . 5561 1 626 . 1 1 75 75 ILE HA H 1 4.26 0.01 . 1 . . . . . . . . 5561 1 627 . 1 1 75 75 ILE HB H 1 1.89 0.01 . 1 . . . . . . . . 5561 1 628 . 1 1 75 75 ILE HG21 H 1 0.82 0.01 . 1 . . . . . . . . 5561 1 629 . 1 1 75 75 ILE HG22 H 1 0.82 0.01 . 1 . . . . . . . . 5561 1 630 . 1 1 75 75 ILE HG23 H 1 0.82 0.01 . 1 . . . . . . . . 5561 1 631 . 1 1 75 75 ILE HG12 H 1 1.16 0.01 . 2 . . . . . . . . 5561 1 632 . 1 1 75 75 ILE HG13 H 1 1.64 0.01 . 2 . . . . . . . . 5561 1 633 . 1 1 75 75 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5561 1 634 . 1 1 75 75 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5561 1 635 . 1 1 75 75 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5561 1 636 . 1 1 76 76 MET N N 15 129.7 0.01 . 1 . . . . . . . . 5561 1 637 . 1 1 76 76 MET H H 1 8.97 0.01 . 1 . . . . . . . . 5561 1 638 . 1 1 76 76 MET HA H 1 4.40 0.01 . 1 . . . . . . . . 5561 1 639 . 1 1 76 76 MET HB2 H 1 1.90 0.01 . 2 . . . . . . . . 5561 1 640 . 1 1 76 76 MET HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5561 1 641 . 1 1 76 76 MET HG2 H 1 2.46 0.01 . 2 . . . . . . . . 5561 1 642 . 1 1 76 76 MET HG3 H 1 2.25 0.01 . 2 . . . . . . . . 5561 1 643 . 1 1 77 77 ILE N N 15 119.4 0.01 . 1 . . . . . . . . 5561 1 644 . 1 1 77 77 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 5561 1 645 . 1 1 77 77 ILE HA H 1 4.30 0.01 . 1 . . . . . . . . 5561 1 646 . 1 1 77 77 ILE HB H 1 1.64 0.01 . 1 . . . . . . . . 5561 1 647 . 1 1 77 77 ILE HG21 H 1 0.94 0.01 . 1 . . . . . . . . 5561 1 648 . 1 1 77 77 ILE HG22 H 1 0.94 0.01 . 1 . . . . . . . . 5561 1 649 . 1 1 77 77 ILE HG23 H 1 0.94 0.01 . 1 . . . . . . . . 5561 1 650 . 1 1 77 77 ILE HG12 H 1 1.41 0.01 . 2 . . . . . . . . 5561 1 651 . 1 1 77 77 ILE HG13 H 1 1.15 0.01 . 2 . . . . . . . . 5561 1 652 . 1 1 77 77 ILE HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5561 1 653 . 1 1 77 77 ILE HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5561 1 654 . 1 1 77 77 ILE HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5561 1 655 . 1 1 78 78 GLU N N 15 125.6 0.01 . 1 . . . . . . . . 5561 1 656 . 1 1 78 78 GLU H H 1 8.65 0.01 . 1 . . . . . . . . 5561 1 657 . 1 1 78 78 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 5561 1 658 . 1 1 78 78 GLU HB2 H 1 2.05 0.01 . 2 . . . . . . . . 5561 1 659 . 1 1 78 78 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 5561 1 660 . 1 1 78 78 GLU HG2 H 1 2.24 0.01 . 1 . . . . . . . . 5561 1 661 . 1 1 78 78 GLU HG3 H 1 2.24 0.01 . 1 . . . . . . . . 5561 1 662 . 1 1 79 79 ASP N N 15 120.9 0.01 . 1 . . . . . . . . 5561 1 663 . 1 1 79 79 ASP H H 1 8.24 0.01 . 1 . . . . . . . . 5561 1 664 . 1 1 79 79 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . 5561 1 665 . 1 1 79 79 ASP HB2 H 1 2.77 0.01 . 2 . . . . . . . . 5561 1 666 . 1 1 79 79 ASP HB3 H 1 2.51 0.01 . 2 . . . . . . . . 5561 1 667 . 1 1 80 80 VAL N N 15 122.3 0.01 . 1 . . . . . . . . 5561 1 668 . 1 1 80 80 VAL H H 1 8.39 0.01 . 1 . . . . . . . . 5561 1 669 . 1 1 80 80 VAL HA H 1 4.08 0.01 . 1 . . . . . . . . 5561 1 670 . 1 1 80 80 VAL HB H 1 2.00 0.01 . 1 . . . . . . . . 5561 1 671 . 1 1 80 80 VAL HG11 H 1 0.94 0.01 . 2 . . . . . . . . 5561 1 672 . 1 1 80 80 VAL HG12 H 1 0.94 0.01 . 2 . . . . . . . . 5561 1 673 . 1 1 80 80 VAL HG13 H 1 0.94 0.01 . 2 . . . . . . . . 5561 1 674 . 1 1 80 80 VAL HG21 H 1 0.90 0.01 . 2 . . . . . . . . 5561 1 675 . 1 1 80 80 VAL HG22 H 1 0.90 0.01 . 2 . . . . . . . . 5561 1 676 . 1 1 80 80 VAL HG23 H 1 0.90 0.01 . 2 . . . . . . . . 5561 1 677 . 1 1 81 81 GLN N N 15 129.9 0.01 . 1 . . . . . . . . 5561 1 678 . 1 1 81 81 GLN H H 1 8.11 0.01 . 1 . . . . . . . . 5561 1 679 . 1 1 81 81 GLN HA H 1 4.19 0.01 . 1 . . . . . . . . 5561 1 680 . 1 1 81 81 GLN HB2 H 1 2.15 0.01 . 2 . . . . . . . . 5561 1 681 . 1 1 81 81 GLN HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5561 1 682 . 1 1 81 81 GLN HG2 H 1 2.31 0.01 . 1 . . . . . . . . 5561 1 683 . 1 1 81 81 GLN HG3 H 1 2.31 0.01 . 1 . . . . . . . . 5561 1 684 . 1 1 81 81 GLN NE2 N 15 113.2 0.01 . 1 . . . . . . . . 5561 1 685 . 1 1 81 81 GLN HE21 H 1 7.71 0.01 . 2 . . . . . . . . 5561 1 686 . 1 1 81 81 GLN HE22 H 1 6.74 0.01 . 2 . . . . . . . . 5561 1 stop_ save_