data_6649 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6649 _Entry.Title ; Solution structure of the peptidoglycan binding domain of B. subtilis cell wall lytic enzyme CwlC: Characterization of the sporulation-related repeats by NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-26 _Entry.Accession_date 2005-06-09 _Entry.Last_release_date 2005-12-05 _Entry.Original_release_date 2005-12-05 _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. Mishima . . . 6649 2 T. Shida . . . 6649 3 K. Yabuki . . . 6649 4 K. Kato . . . 6649 5 J. Sekiguchi . . . 6649 6 C. Kojima . . . 6649 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6649 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 444 6649 '13C chemical shifts' 212 6649 '15N chemical shifts' 72 6649 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 . . 2005-12-05 2005-05-26 original author . 6649 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6649 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16042392 _Citation.Full_citation . _Citation.Title ; Solution structure of the peptidoglycan binding domain of Bacillus subtilis cell wall lytic enzyme CwlC: characterization of the sporulation-related repeats by NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 30 _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 10153 _Citation.Page_last 10163 _Citation.Year 2005 _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. Mishima . . . 6649 1 2 T. Shida . . . 6649 1 3 K. Yabuki . . . 6649 1 4 K. Kato . . . 6649 1 5 J. Sekiguchi . . . 6649 1 6 C. Kojima . . . 6649 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CwlC 6649 1 CwlCr 6649 1 peptidoglycan 6649 1 'cell wall lytic amidase' 6649 1 'tandem repeats' 6649 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CwlCr _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CwlCr _Assembly.Entry_ID 6649 _Assembly.ID 1 _Assembly.Name 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase (E.C.3.5.1.28)' _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 6649 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 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase' 1 $CwlCr . . . native . . . . . 6649 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase (E.C.3.5.1.28)' system 6649 1 CwlCr abbreviation 6649 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CwlCr _Entity.Sf_category entity _Entity.Sf_framecode CwlCr _Entity.Entry_ID 6649 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase (E.C.3.5.1.28)' _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 ; LKKTSSSGLYKVQIGAFKVK ANADSLASNAEAKGFDSIVL LKDGLYKVQIGAFSSKDNAD TLAARAKNAGFDAIVILES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not 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 PDB 1X60 . "Solution Structure Of The Peptidoglycan Binding Domain Of B. Subtilis Cell Wall Lytic Enzyme Cwlc" . . . . . 100.00 79 100.00 100.00 4.92e-45 . . . . 6649 1 2 no DBJ BAA03500 . "cell wall hydrolase [Bacillus subtilis]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 3 no DBJ BAM52388 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis BEST7613]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 4 no DBJ BAM57964 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis BEST7003]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 5 no EMBL CAA92813 . "CwlC [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 141 100.00 100.00 1.53e-44 . . . . 6649 1 6 no EMBL CAB13625 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 7 no EMBL CCU58317 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis E1]" . . . . . 100.00 255 97.47 97.47 2.72e-41 . . . . 6649 1 8 no EMBL CEI56925 . "sporulation-specific N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 9 no EMBL CEJ77332 . "sporulation-specific N-acetylmuramoyl-L-alanine amidase [Bacillus sp.]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 10 no GB AEP90898 . "sporulation-specific N-acetylmuramoyl-L-alanine amidase CwlC [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 100.00 255 98.73 98.73 2.49e-42 . . . . 6649 1 11 no GB AFQ57673 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis QB928]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 12 no GB AGA23958 . "Sporulation-specific N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis subsp. subtilis str. BSP1]" . . . . . 100.00 255 97.47 97.47 2.55e-41 . . . . 6649 1 13 no GB AGE63582 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis XF-1]" . . . . . 100.00 255 98.73 98.73 2.19e-42 . . . . 6649 1 14 no GB AGG61112 . "N-acetylmuramoyl-L-alanine amidase CwlC [Bacillus subtilis subsp. subtilis 6051-HGW]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 15 no REF NP_389623 . "sporulation-specific N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 16 no REF WP_003244862 . "N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis]" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 17 no REF WP_014476879 . "MULTISPECIES: N-acetylmuramoyl-L-alanine amidase [Bacillales]" . . . . . 100.00 255 98.73 98.73 2.49e-42 . . . . 6649 1 18 no REF WP_015252039 . "Sporulation-specific N-acetylmuramoyl-L-alanine amidase [Bacillus subtilis]" . . . . . 100.00 255 97.47 97.47 2.55e-41 . . . . 6649 1 19 no REF WP_015383726 . "MULTISPECIES: N-acetylmuramoyl-L-alanine amidase [Bacillus]" . . . . . 100.00 255 98.73 98.73 2.19e-42 . . . . 6649 1 20 no SP Q06320 . "RecName: Full=Sporulation-specific N-acetylmuramoyl-L-alanine amidase; AltName: Full=Autolysin; AltName: Full=Cell wall hydrola" . . . . . 100.00 255 100.00 100.00 1.90e-43 . . . . 6649 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase (E.C.3.5.1.28)' common 6649 1 CwlCr abbreviation 6649 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 . LEU . 6649 1 2 . LYS . 6649 1 3 . LYS . 6649 1 4 . THR . 6649 1 5 . SER . 6649 1 6 . SER . 6649 1 7 . SER . 6649 1 8 . GLY . 6649 1 9 . LEU . 6649 1 10 . TYR . 6649 1 11 . LYS . 6649 1 12 . VAL . 6649 1 13 . GLN . 6649 1 14 . ILE . 6649 1 15 . GLY . 6649 1 16 . ALA . 6649 1 17 . PHE . 6649 1 18 . LYS . 6649 1 19 . VAL . 6649 1 20 . LYS . 6649 1 21 . ALA . 6649 1 22 . ASN . 6649 1 23 . ALA . 6649 1 24 . ASP . 6649 1 25 . SER . 6649 1 26 . LEU . 6649 1 27 . ALA . 6649 1 28 . SER . 6649 1 29 . ASN . 6649 1 30 . ALA . 6649 1 31 . GLU . 6649 1 32 . ALA . 6649 1 33 . LYS . 6649 1 34 . GLY . 6649 1 35 . PHE . 6649 1 36 . ASP . 6649 1 37 . SER . 6649 1 38 . ILE . 6649 1 39 . VAL . 6649 1 40 . LEU . 6649 1 41 . LEU . 6649 1 42 . LYS . 6649 1 43 . ASP . 6649 1 44 . GLY . 6649 1 45 . LEU . 6649 1 46 . TYR . 6649 1 47 . LYS . 6649 1 48 . VAL . 6649 1 49 . GLN . 6649 1 50 . ILE . 6649 1 51 . GLY . 6649 1 52 . ALA . 6649 1 53 . PHE . 6649 1 54 . SER . 6649 1 55 . SER . 6649 1 56 . LYS . 6649 1 57 . ASP . 6649 1 58 . ASN . 6649 1 59 . ALA . 6649 1 60 . ASP . 6649 1 61 . THR . 6649 1 62 . LEU . 6649 1 63 . ALA . 6649 1 64 . ALA . 6649 1 65 . ARG . 6649 1 66 . ALA . 6649 1 67 . LYS . 6649 1 68 . ASN . 6649 1 69 . ALA . 6649 1 70 . GLY . 6649 1 71 . PHE . 6649 1 72 . ASP . 6649 1 73 . ALA . 6649 1 74 . ILE . 6649 1 75 . VAL . 6649 1 76 . ILE . 6649 1 77 . LEU . 6649 1 78 . GLU . 6649 1 79 . SER . 6649 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 . LEU 1 1 6649 1 . LYS 2 2 6649 1 . LYS 3 3 6649 1 . THR 4 4 6649 1 . SER 5 5 6649 1 . SER 6 6 6649 1 . SER 7 7 6649 1 . GLY 8 8 6649 1 . LEU 9 9 6649 1 . TYR 10 10 6649 1 . LYS 11 11 6649 1 . VAL 12 12 6649 1 . GLN 13 13 6649 1 . ILE 14 14 6649 1 . GLY 15 15 6649 1 . ALA 16 16 6649 1 . PHE 17 17 6649 1 . LYS 18 18 6649 1 . VAL 19 19 6649 1 . LYS 20 20 6649 1 . ALA 21 21 6649 1 . ASN 22 22 6649 1 . ALA 23 23 6649 1 . ASP 24 24 6649 1 . SER 25 25 6649 1 . LEU 26 26 6649 1 . ALA 27 27 6649 1 . SER 28 28 6649 1 . ASN 29 29 6649 1 . ALA 30 30 6649 1 . GLU 31 31 6649 1 . ALA 32 32 6649 1 . LYS 33 33 6649 1 . GLY 34 34 6649 1 . PHE 35 35 6649 1 . ASP 36 36 6649 1 . SER 37 37 6649 1 . ILE 38 38 6649 1 . VAL 39 39 6649 1 . LEU 40 40 6649 1 . LEU 41 41 6649 1 . LYS 42 42 6649 1 . ASP 43 43 6649 1 . GLY 44 44 6649 1 . LEU 45 45 6649 1 . TYR 46 46 6649 1 . LYS 47 47 6649 1 . VAL 48 48 6649 1 . GLN 49 49 6649 1 . ILE 50 50 6649 1 . GLY 51 51 6649 1 . ALA 52 52 6649 1 . PHE 53 53 6649 1 . SER 54 54 6649 1 . SER 55 55 6649 1 . LYS 56 56 6649 1 . ASP 57 57 6649 1 . ASN 58 58 6649 1 . ALA 59 59 6649 1 . ASP 60 60 6649 1 . THR 61 61 6649 1 . LEU 62 62 6649 1 . ALA 63 63 6649 1 . ALA 64 64 6649 1 . ARG 65 65 6649 1 . ALA 66 66 6649 1 . LYS 67 67 6649 1 . ASN 68 68 6649 1 . ALA 69 69 6649 1 . GLY 70 70 6649 1 . PHE 71 71 6649 1 . ASP 72 72 6649 1 . ALA 73 73 6649 1 . ILE 74 74 6649 1 . VAL 75 75 6649 1 . ILE 76 76 6649 1 . LEU 77 77 6649 1 . GLU 78 78 6649 1 . SER 79 79 6649 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 6649 _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 $CwlCr . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 6649 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 6649 _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 $CwlCr . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6649 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6649 _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 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase (E.C.3.5.1.28)' '[U-15N; U-13C]' . . 1 $CwlCr . . 1.7 . . mM . . . . 6649 1 2 'phosphate buffer K' . . . . . . . 50 . . mM . . . . 6649 1 3 D2O . . . . . . . 100 . . % . . . . 6649 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6649 _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 'Sporulation-specific N-acetylmuramoyl-L-alanine amidase (E.C.3.5.1.28)' [U-15N] . . 1 $CwlCr . . 1.7 . . mM . . . . 6649 2 2 'phosphate buffer K' . . . . . . . 50 . . mM . . . . 6649 2 3 H2O . . . . . . . 90 . . % . . . . 6649 2 4 D2O . . . . . . . 10 . . % . . . . 6649 2 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 6649 _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 6.9 . pH 6649 1 temperature 303 . K 6649 1 'ionic strength' 70 . mM 6649 1 pressure 1 . atm 6649 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6649 _Software.ID 1 _Software.Name NMRPipe _Software.Version 'ver 2.3' _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6649 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6649 _Software.ID 2 _Software.Name Sparky _Software.Version 'ver 3.110' _Software.Details 'Goddard, T.D.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6649 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6649 _Software.ID 3 _Software.Name CYANA _Software.Version 'ver 1.05' _Software.Details 'Herrmann, T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6649 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6649 _Software.ID 4 _Software.Name CNS _Software.Version 'ver 1.1' _Software.Details 'Brunger, A.T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6649 4 stop_ 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 6649 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6649 _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 AVANCE . 500 . . . 6649 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 6649 _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 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6649 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6649 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 6649 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated 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 6649 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated 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_ #################### # 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 6649 _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 0.00 external direct 1.000000000 . cylindrical parallel . . . . . . 6649 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 6649 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 6649 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6649 _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 '3D 13C-separated NOESY' . . . 6649 1 2 '3D 15N-separated NOESY' . . . 6649 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 LEU CA C 13 54.478 0.000 . . . . . . . . . . 6649 1 2 . 1 1 1 1 LEU CB C 13 40.949 0.000 . . . . . . . . . . 6649 1 3 . 1 1 1 1 LEU H H 1 8.199 0.000 . . . . . . . . . . 6649 1 4 . 1 1 1 1 LEU N N 15 120.537 0.000 . . . . . . . . . . 6649 1 5 . 1 1 2 2 LYS CA C 13 57.613 0.000 . . . . . . . . . . 6649 1 6 . 1 1 2 2 LYS CB C 13 33.614 0.000 . . . . . . . . . . 6649 1 7 . 1 1 2 2 LYS H H 1 7.644 0.000 . . . . . . . . . . 6649 1 8 . 1 1 2 2 LYS N N 15 126.010 0.000 . . . . . . . . . . 6649 1 9 . 1 1 7 7 SER CA C 13 58.069 0.000 . . . . . . . . . . 6649 1 10 . 1 1 7 7 SER CB C 13 64.140 0.000 . . . . . . . . . . 6649 1 11 . 1 1 7 7 SER HA H 1 4.389 0.000 . . . . . . . . . . 6649 1 12 . 1 1 7 7 SER HB2 H 1 3.800 0.000 . . . . . . . . . . 6649 1 13 . 1 1 7 7 SER HB3 H 1 3.751 0.000 . . . . . . . . . . 6649 1 14 . 1 1 8 8 GLY CA C 13 45.087 0.000 . . . . . . . . . . 6649 1 15 . 1 1 8 8 GLY H H 1 8.028 0.000 . . . . . . . . . . 6649 1 16 . 1 1 8 8 GLY HA2 H 1 3.636 0.000 . . . . . . . . . . 6649 1 17 . 1 1 8 8 GLY HA3 H 1 3.709 0.000 . . . . . . . . . . 6649 1 18 . 1 1 8 8 GLY N N 15 109.670 0.000 . . . . . . . . . . 6649 1 19 . 1 1 9 9 LEU CA C 13 53.872 0.000 . . . . . . . . . . 6649 1 20 . 1 1 9 9 LEU CB C 13 44.717 0.000 . . . . . . . . . . 6649 1 21 . 1 1 9 9 LEU CD1 C 13 25.362 0.000 . . . . . . . . . . 6649 1 22 . 1 1 9 9 LEU CD2 C 13 23.447 0.000 . . . . . . . . . . 6649 1 23 . 1 1 9 9 LEU CG C 13 26.401 0.000 . . . . . . . . . . 6649 1 24 . 1 1 9 9 LEU H H 1 7.916 0.000 . . . . . . . . . . 6649 1 25 . 1 1 9 9 LEU HA H 1 4.359 0.000 . . . . . . . . . . 6649 1 26 . 1 1 9 9 LEU HB2 H 1 1.375 0.000 . . . . . . . . . . 6649 1 27 . 1 1 9 9 LEU HB3 H 1 1.083 0.000 . . . . . . . . . . 6649 1 28 . 1 1 9 9 LEU HG H 1 1.411 0.000 . . . . . . . . . . 6649 1 29 . 1 1 9 9 LEU HD11 H 1 0.700 0.000 . . . . . . . . . . 6649 1 30 . 1 1 9 9 LEU HD12 H 1 0.700 0.000 . . . . . . . . . . 6649 1 31 . 1 1 9 9 LEU HD13 H 1 0.700 0.000 . . . . . . . . . . 6649 1 32 . 1 1 9 9 LEU HD21 H 1 0.682 0.000 . . . . . . . . . . 6649 1 33 . 1 1 9 9 LEU HD22 H 1 0.682 0.000 . . . . . . . . . . 6649 1 34 . 1 1 9 9 LEU HD23 H 1 0.682 0.000 . . . . . . . . . . 6649 1 35 . 1 1 9 9 LEU N N 15 120.777 0.000 . . . . . . . . . . 6649 1 36 . 1 1 10 10 TYR CA C 13 58.418 0.000 . . . . . . . . . . 6649 1 37 . 1 1 10 10 TYR CB C 13 38.721 0.000 . . . . . . . . . . 6649 1 38 . 1 1 10 10 TYR H H 1 8.878 0.000 . . . . . . . . . . 6649 1 39 . 1 1 10 10 TYR HA H 1 4.626 0.000 . . . . . . . . . . 6649 1 40 . 1 1 10 10 TYR HB2 H 1 2.803 0.000 . . . . . . . . . . 6649 1 41 . 1 1 10 10 TYR HB3 H 1 2.390 0.000 . . . . . . . . . . 6649 1 42 . 1 1 10 10 TYR N N 15 119.169 0.000 . . . . . . . . . . 6649 1 43 . 1 1 11 11 LYS CA C 13 53.175 0.000 . . . . . . . . . . 6649 1 44 . 1 1 11 11 LYS CB C 13 34.262 0.000 . . . . . . . . . . 6649 1 45 . 1 1 11 11 LYS CG C 13 24.651 0.000 . . . . . . . . . . 6649 1 46 . 1 1 11 11 LYS H H 1 9.379 0.000 . . . . . . . . . . 6649 1 47 . 1 1 11 11 LYS HA H 1 5.112 0.000 . . . . . . . . . . 6649 1 48 . 1 1 11 11 LYS HB2 H 1 1.782 0.000 . . . . . . . . . . 6649 1 49 . 1 1 11 11 LYS HB3 H 1 1.454 0.000 . . . . . . . . . . 6649 1 50 . 1 1 11 11 LYS HG2 H 1 1.357 0.000 . . . . . . . . . . 6649 1 51 . 1 1 11 11 LYS HG3 H 1 1.503 0.000 . . . . . . . . . . 6649 1 52 . 1 1 11 11 LYS N N 15 123.316 0.000 . . . . . . . . . . 6649 1 53 . 1 1 12 12 VAL CA C 13 61.461 0.000 . . . . . . . . . . 6649 1 54 . 1 1 12 12 VAL CB C 13 32.099 0.000 . . . . . . . . . . 6649 1 55 . 1 1 12 12 VAL CG1 C 13 22.107 0.000 . . . . . . . . . . 6649 1 56 . 1 1 12 12 VAL CG2 C 13 22.900 0.000 . . . . . . . . . . 6649 1 57 . 1 1 12 12 VAL H H 1 8.181 0.000 . . . . . . . . . . 6649 1 58 . 1 1 12 12 VAL HA H 1 4.851 0.000 . . . . . . . . . . 6649 1 59 . 1 1 12 12 VAL HB H 1 1.904 0.000 . . . . . . . . . . 6649 1 60 . 1 1 12 12 VAL HG11 H 1 0.591 0.000 . . . . . . . . . . 6649 1 61 . 1 1 12 12 VAL HG12 H 1 0.591 0.000 . . . . . . . . . . 6649 1 62 . 1 1 12 12 VAL HG13 H 1 0.591 0.000 . . . . . . . . . . 6649 1 63 . 1 1 12 12 VAL HG21 H 1 1.114 0.000 . . . . . . . . . . 6649 1 64 . 1 1 12 12 VAL HG22 H 1 1.114 0.000 . . . . . . . . . . 6649 1 65 . 1 1 12 12 VAL HG23 H 1 1.114 0.000 . . . . . . . . . . 6649 1 66 . 1 1 12 12 VAL N N 15 119.627 0.000 . . . . . . . . . . 6649 1 67 . 1 1 13 13 GLN CA C 13 54.505 0.000 . . . . . . . . . . 6649 1 68 . 1 1 13 13 GLN CB C 13 33.711 0.000 . . . . . . . . . . 6649 1 69 . 1 1 13 13 GLN CG C 13 35.289 0.000 . . . . . . . . . . 6649 1 70 . 1 1 13 13 GLN H H 1 9.179 0.000 . . . . . . . . . . 6649 1 71 . 1 1 13 13 GLN HA H 1 5.176 0.000 . . . . . . . . . . 6649 1 72 . 1 1 13 13 GLN HB2 H 1 1.919 0.000 . . . . . . . . . . 6649 1 73 . 1 1 13 13 GLN HB3 H 1 1.803 0.000 . . . . . . . . . . 6649 1 74 . 1 1 13 13 GLN HG2 H 1 2.265 0.000 . . . . . . . . . . 6649 1 75 . 1 1 13 13 GLN HG3 H 1 2.192 0.000 . . . . . . . . . . 6649 1 76 . 1 1 13 13 GLN N N 15 129.549 0.000 . . . . . . . . . . 6649 1 77 . 1 1 14 14 ILE CA C 13 60.319 0.000 . . . . . . . . . . 6649 1 78 . 1 1 14 14 ILE CB C 13 38.362 0.000 . . . . . . . . . . 6649 1 79 . 1 1 14 14 ILE CD1 C 13 14.669 0.000 . . . . . . . . . . 6649 1 80 . 1 1 14 14 ILE CG1 C 13 26.373 0.000 . . . . . . . . . . 6649 1 81 . 1 1 14 14 ILE CG2 C 13 17.513 0.000 . . . . . . . . . . 6649 1 82 . 1 1 14 14 ILE H H 1 8.530 0.000 . . . . . . . . . . 6649 1 83 . 1 1 14 14 ILE HA H 1 5.000 0.000 . . . . . . . . . . 6649 1 84 . 1 1 14 14 ILE HB H 1 2.119 0.000 . . . . . . . . . . 6649 1 85 . 1 1 14 14 ILE HG12 H 1 1.025 0.000 . . . . . . . . . . 6649 1 86 . 1 1 14 14 ILE HG13 H 1 0.491 0.000 . . . . . . . . . . 6649 1 87 . 1 1 14 14 ILE HD11 H 1 0.053 0.000 . . . . . . . . . . 6649 1 88 . 1 1 14 14 ILE HD12 H 1 0.053 0.000 . . . . . . . . . . 6649 1 89 . 1 1 14 14 ILE HD13 H 1 0.053 0.000 . . . . . . . . . . 6649 1 90 . 1 1 14 14 ILE HG21 H 1 0.375 0.000 . . . . . . . . . . 6649 1 91 . 1 1 14 14 ILE HG22 H 1 0.375 0.000 . . . . . . . . . . 6649 1 92 . 1 1 14 14 ILE HG23 H 1 0.375 0.000 . . . . . . . . . . 6649 1 93 . 1 1 14 14 ILE N N 15 112.944 0.000 . . . . . . . . . . 6649 1 94 . 1 1 15 15 GLY CA C 13 46.384 0.000 . . . . . . . . . . 6649 1 95 . 1 1 15 15 GLY H H 1 7.132 0.000 . . . . . . . . . . 6649 1 96 . 1 1 15 15 GLY HA2 H 1 3.760 0.000 . . . . . . . . . . 6649 1 97 . 1 1 15 15 GLY HA3 H 1 3.833 0.000 . . . . . . . . . . 6649 1 98 . 1 1 15 15 GLY N N 15 108.146 0.000 . . . . . . . . . . 6649 1 99 . 1 1 16 16 ALA CA C 13 51.855 0.000 . . . . . . . . . . 6649 1 100 . 1 1 16 16 ALA CB C 13 21.238 0.000 . . . . . . . . . . 6649 1 101 . 1 1 16 16 ALA H H 1 7.620 0.000 . . . . . . . . . . 6649 1 102 . 1 1 16 16 ALA HA H 1 5.073 0.000 . . . . . . . . . . 6649 1 103 . 1 1 16 16 ALA HB1 H 1 1.098 0.000 . . . . . . . . . . 6649 1 104 . 1 1 16 16 ALA HB2 H 1 1.098 0.000 . . . . . . . . . . 6649 1 105 . 1 1 16 16 ALA HB3 H 1 1.098 0.000 . . . . . . . . . . 6649 1 106 . 1 1 16 16 ALA N N 15 122.538 0.000 . . . . . . . . . . 6649 1 107 . 1 1 17 17 PHE CA C 13 56.803 0.000 . . . . . . . . . . 6649 1 108 . 1 1 17 17 PHE CB C 13 44.043 0.000 . . . . . . . . . . 6649 1 109 . 1 1 17 17 PHE H H 1 8.939 0.000 . . . . . . . . . . 6649 1 110 . 1 1 17 17 PHE N N 15 119.456 0.000 . . . . . . . . . . 6649 1 111 . 1 1 19 19 VAL CA C 13 61.374 0.000 . . . . . . . . . . 6649 1 112 . 1 1 19 19 VAL CB C 13 33.293 0.000 . . . . . . . . . . 6649 1 113 . 1 1 19 19 VAL CG1 C 13 21.779 0.000 . . . . . . . . . . 6649 1 114 . 1 1 19 19 VAL CG2 C 13 21.178 0.000 . . . . . . . . . . 6649 1 115 . 1 1 19 19 VAL H H 1 7.781 0.000 . . . . . . . . . . 6649 1 116 . 1 1 19 19 VAL HA H 1 4.210 0.000 . . . . . . . . . . 6649 1 117 . 1 1 19 19 VAL HB H 1 2.107 0.000 . . . . . . . . . . 6649 1 118 . 1 1 19 19 VAL HG11 H 1 0.929 0.000 . . . . . . . . . . 6649 1 119 . 1 1 19 19 VAL HG12 H 1 0.929 0.000 . . . . . . . . . . 6649 1 120 . 1 1 19 19 VAL HG13 H 1 0.929 0.000 . . . . . . . . . . 6649 1 121 . 1 1 19 19 VAL HG21 H 1 0.971 0.000 . . . . . . . . . . 6649 1 122 . 1 1 19 19 VAL HG22 H 1 0.971 0.000 . . . . . . . . . . 6649 1 123 . 1 1 19 19 VAL HG23 H 1 0.971 0.000 . . . . . . . . . . 6649 1 124 . 1 1 19 19 VAL N N 15 118.072 0.000 . . . . . . . . . . 6649 1 125 . 1 1 20 20 LYS CA C 13 60.608 0.000 . . . . . . . . . . 6649 1 126 . 1 1 20 20 LYS CB C 13 31.419 0.000 . . . . . . . . . . 6649 1 127 . 1 1 20 20 LYS CD C 13 28.643 0.000 . . . . . . . . . . 6649 1 128 . 1 1 20 20 LYS CE C 13 42.207 0.000 . . . . . . . . . . 6649 1 129 . 1 1 20 20 LYS CG C 13 25.034 0.000 . . . . . . . . . . 6649 1 130 . 1 1 20 20 LYS H H 1 8.530 0.000 . . . . . . . . . . 6649 1 131 . 1 1 20 20 LYS HA H 1 2.712 0.000 . . . . . . . . . . 6649 1 132 . 1 1 20 20 LYS HB2 H 1 0.488 0.000 . . . . . . . . . . 6649 1 133 . 1 1 20 20 LYS HB3 H 1 1.247 0.000 . . . . . . . . . . 6649 1 134 . 1 1 20 20 LYS HD2 H 1 1.326 0.000 . . . . . . . . . . 6649 1 135 . 1 1 20 20 LYS HD3 H 1 1.424 0.000 . . . . . . . . . . 6649 1 136 . 1 1 20 20 LYS HE2 H 1 2.943 0.000 . . . . . . . . . . 6649 1 137 . 1 1 20 20 LYS HE3 H 1 3.028 0.000 . . . . . . . . . . 6649 1 138 . 1 1 20 20 LYS HG2 H 1 0.366 0.000 . . . . . . . . . . 6649 1 139 . 1 1 20 20 LYS HG3 H 1 1.205 0.000 . . . . . . . . . . 6649 1 140 . 1 1 20 20 LYS N N 15 131.137 0.000 . . . . . . . . . . 6649 1 141 . 1 1 21 21 ALA CA C 13 55.145 0.000 . . . . . . . . . . 6649 1 142 . 1 1 21 21 ALA CB C 13 18.104 0.000 . . . . . . . . . . 6649 1 143 . 1 1 21 21 ALA H H 1 8.381 0.000 . . . . . . . . . . 6649 1 144 . 1 1 21 21 ALA HA H 1 3.961 0.000 . . . . . . . . . . 6649 1 145 . 1 1 21 21 ALA HB1 H 1 1.226 0.000 . . . . . . . . . . 6649 1 146 . 1 1 21 21 ALA HB2 H 1 1.226 0.000 . . . . . . . . . . 6649 1 147 . 1 1 21 21 ALA HB3 H 1 1.226 0.000 . . . . . . . . . . 6649 1 148 . 1 1 21 21 ALA N N 15 118.502 0.000 . . . . . . . . . . 6649 1 149 . 1 1 22 22 ASN CA C 13 55.566 0.000 . . . . . . . . . . 6649 1 150 . 1 1 22 22 ASN CB C 13 38.200 0.000 . . . . . . . . . . 6649 1 151 . 1 1 22 22 ASN H H 1 6.923 0.000 . . . . . . . . . . 6649 1 152 . 1 1 22 22 ASN HA H 1 4.119 0.000 . . . . . . . . . . 6649 1 153 . 1 1 22 22 ASN HB2 H 1 1.919 0.000 . . . . . . . . . . 6649 1 154 . 1 1 22 22 ASN HB3 H 1 2.283 0.000 . . . . . . . . . . 6649 1 155 . 1 1 22 22 ASN N N 15 113.652 0.000 . . . . . . . . . . 6649 1 156 . 1 1 23 23 ALA CA C 13 54.489 0.000 . . . . . . . . . . 6649 1 157 . 1 1 23 23 ALA CB C 13 19.101 0.000 . . . . . . . . . . 6649 1 158 . 1 1 23 23 ALA H H 1 6.792 0.000 . . . . . . . . . . 6649 1 159 . 1 1 23 23 ALA HA H 1 3.620 0.000 . . . . . . . . . . 6649 1 160 . 1 1 23 23 ALA HB1 H 1 1.372 0.000 . . . . . . . . . . 6649 1 161 . 1 1 23 23 ALA HB2 H 1 1.372 0.000 . . . . . . . . . . 6649 1 162 . 1 1 23 23 ALA HB3 H 1 1.372 0.000 . . . . . . . . . . 6649 1 163 . 1 1 23 23 ALA N N 15 123.987 0.000 . . . . . . . . . . 6649 1 164 . 1 1 24 24 ASP CA C 13 57.012 0.000 . . . . . . . . . . 6649 1 165 . 1 1 24 24 ASP CB C 13 39.764 0.000 . . . . . . . . . . 6649 1 166 . 1 1 24 24 ASP H H 1 8.600 0.000 . . . . . . . . . . 6649 1 167 . 1 1 24 24 ASP HA H 1 4.107 0.000 . . . . . . . . . . 6649 1 168 . 1 1 24 24 ASP HB2 H 1 2.417 0.000 . . . . . . . . . . 6649 1 169 . 1 1 24 24 ASP HB3 H 1 2.514 0.000 . . . . . . . . . . 6649 1 170 . 1 1 24 24 ASP N N 15 118.904 0.000 . . . . . . . . . . 6649 1 171 . 1 1 25 25 SER CA C 13 61.288 0.000 . . . . . . . . . . 6649 1 172 . 1 1 25 25 SER CB C 13 62.754 0.000 . . . . . . . . . . 6649 1 173 . 1 1 25 25 SER H H 1 7.679 0.000 . . . . . . . . . . 6649 1 174 . 1 1 25 25 SER HA H 1 4.131 0.000 . . . . . . . . . . 6649 1 175 . 1 1 25 25 SER HB2 H 1 3.757 0.000 . . . . . . . . . . 6649 1 176 . 1 1 25 25 SER HB3 H 1 3.812 0.000 . . . . . . . . . . 6649 1 177 . 1 1 25 25 SER N N 15 114.945 0.000 . . . . . . . . . . 6649 1 178 . 1 1 26 26 LEU CA C 13 57.919 0.000 . . . . . . . . . . 6649 1 179 . 1 1 26 26 LEU CB C 13 40.952 0.000 . . . . . . . . . . 6649 1 180 . 1 1 26 26 LEU CD1 C 13 23.393 0.000 . . . . . . . . . . 6649 1 181 . 1 1 26 26 LEU CD2 C 13 26.729 0.000 . . . . . . . . . . 6649 1 182 . 1 1 26 26 LEU CG C 13 26.948 0.000 . . . . . . . . . . 6649 1 183 . 1 1 26 26 LEU H H 1 7.157 0.000 . . . . . . . . . . 6649 1 184 . 1 1 26 26 LEU HA H 1 4.298 0.000 . . . . . . . . . . 6649 1 185 . 1 1 26 26 LEU HB2 H 1 1.904 0.000 . . . . . . . . . . 6649 1 186 . 1 1 26 26 LEU HB3 H 1 1.624 0.000 . . . . . . . . . . 6649 1 187 . 1 1 26 26 LEU HG H 1 1.509 0.000 . . . . . . . . . . 6649 1 188 . 1 1 26 26 LEU HD11 H 1 1.235 0.000 . . . . . . . . . . 6649 1 189 . 1 1 26 26 LEU HD12 H 1 1.235 0.000 . . . . . . . . . . 6649 1 190 . 1 1 26 26 LEU HD13 H 1 1.235 0.000 . . . . . . . . . . 6649 1 191 . 1 1 26 26 LEU HD21 H 1 1.096 0.000 . . . . . . . . . . 6649 1 192 . 1 1 26 26 LEU HD22 H 1 1.096 0.000 . . . . . . . . . . 6649 1 193 . 1 1 26 26 LEU HD23 H 1 1.096 0.000 . . . . . . . . . . 6649 1 194 . 1 1 26 26 LEU N N 15 123.164 0.000 . . . . . . . . . . 6649 1 195 . 1 1 27 27 ALA CA C 13 56.033 0.000 . . . . . . . . . . 6649 1 196 . 1 1 27 27 ALA CB C 13 17.517 0.000 . . . . . . . . . . 6649 1 197 . 1 1 27 27 ALA H H 1 8.760 0.000 . . . . . . . . . . 6649 1 198 . 1 1 27 27 ALA HA H 1 3.630 0.000 . . . . . . . . . . 6649 1 199 . 1 1 27 27 ALA HB1 H 1 1.357 0.000 . . . . . . . . . . 6649 1 200 . 1 1 27 27 ALA HB2 H 1 1.357 0.000 . . . . . . . . . . 6649 1 201 . 1 1 27 27 ALA HB3 H 1 1.357 0.000 . . . . . . . . . . 6649 1 202 . 1 1 27 27 ALA N N 15 121.017 0.000 . . . . . . . . . . 6649 1 203 . 1 1 28 28 SER CA C 13 61.600 0.000 . . . . . . . . . . 6649 1 204 . 1 1 28 28 SER CB C 13 62.934 0.000 . . . . . . . . . . 6649 1 205 . 1 1 28 28 SER H H 1 8.129 0.000 . . . . . . . . . . 6649 1 206 . 1 1 28 28 SER HA H 1 4.274 0.000 . . . . . . . . . . 6649 1 207 . 1 1 28 28 SER HB2 H 1 3.921 0.000 . . . . . . . . . . 6649 1 208 . 1 1 28 28 SER HB3 H 1 3.976 0.000 . . . . . . . . . . 6649 1 209 . 1 1 28 28 SER N N 15 114.768 0.000 . . . . . . . . . . 6649 1 210 . 1 1 29 29 ASN CA C 13 56.304 0.000 . . . . . . . . . . 6649 1 211 . 1 1 29 29 ASN CB C 13 38.722 0.000 . . . . . . . . . . 6649 1 212 . 1 1 29 29 ASN H H 1 7.948 0.000 . . . . . . . . . . 6649 1 213 . 1 1 29 29 ASN HA H 1 4.535 0.000 . . . . . . . . . . 6649 1 214 . 1 1 29 29 ASN HB2 H 1 3.070 0.000 . . . . . . . . . . 6649 1 215 . 1 1 29 29 ASN HB3 H 1 3.131 0.000 . . . . . . . . . . 6649 1 216 . 1 1 29 29 ASN N N 15 123.088 0.000 . . . . . . . . . . 6649 1 217 . 1 1 30 30 ALA CA C 13 55.517 0.000 . . . . . . . . . . 6649 1 218 . 1 1 30 30 ALA CB C 13 16.462 0.000 . . . . . . . . . . 6649 1 219 . 1 1 30 30 ALA H H 1 8.476 0.000 . . . . . . . . . . 6649 1 220 . 1 1 30 30 ALA HA H 1 4.073 0.000 . . . . . . . . . . 6649 1 221 . 1 1 30 30 ALA HB1 H 1 0.804 0.000 . . . . . . . . . . 6649 1 222 . 1 1 30 30 ALA HB2 H 1 0.804 0.000 . . . . . . . . . . 6649 1 223 . 1 1 30 30 ALA HB3 H 1 0.804 0.000 . . . . . . . . . . 6649 1 224 . 1 1 30 30 ALA N N 15 121.393 0.000 . . . . . . . . . . 6649 1 225 . 1 1 31 31 GLU CA C 13 59.251 0.000 . . . . . . . . . . 6649 1 226 . 1 1 31 31 GLU CB C 13 29.547 0.000 . . . . . . . . . . 6649 1 227 . 1 1 31 31 GLU CG C 13 36.382 0.000 . . . . . . . . . . 6649 1 228 . 1 1 31 31 GLU H H 1 8.295 0.000 . . . . . . . . . . 6649 1 229 . 1 1 31 31 GLU HA H 1 4.681 0.000 . . . . . . . . . . 6649 1 230 . 1 1 31 31 GLU HB2 H 1 2.220 0.000 . . . . . . . . . . 6649 1 231 . 1 1 31 31 GLU HB3 H 1 2.147 0.000 . . . . . . . . . . 6649 1 232 . 1 1 31 31 GLU HG2 H 1 2.299 0.000 . . . . . . . . . . 6649 1 233 . 1 1 31 31 GLU HG3 H 1 2.463 0.000 . . . . . . . . . . 6649 1 234 . 1 1 31 31 GLU N N 15 121.522 0.000 . . . . . . . . . . 6649 1 235 . 1 1 32 32 ALA CA C 13 54.656 0.000 . . . . . . . . . . 6649 1 236 . 1 1 32 32 ALA CB C 13 17.848 0.000 . . . . . . . . . . 6649 1 237 . 1 1 32 32 ALA H H 1 7.974 0.000 . . . . . . . . . . 6649 1 238 . 1 1 32 32 ALA HA H 1 4.219 0.000 . . . . . . . . . . 6649 1 239 . 1 1 32 32 ALA HB1 H 1 1.606 0.000 . . . . . . . . . . 6649 1 240 . 1 1 32 32 ALA HB2 H 1 1.606 0.000 . . . . . . . . . . 6649 1 241 . 1 1 32 32 ALA HB3 H 1 1.606 0.000 . . . . . . . . . . 6649 1 242 . 1 1 32 32 ALA N N 15 122.900 0.000 . . . . . . . . . . 6649 1 243 . 1 1 33 33 LYS CA C 13 55.658 0.000 . . . . . . . . . . 6649 1 244 . 1 1 33 33 LYS CB C 13 33.117 0.000 . . . . . . . . . . 6649 1 245 . 1 1 33 33 LYS CD C 13 29.546 0.000 . . . . . . . . . . 6649 1 246 . 1 1 33 33 LYS CE C 13 42.618 0.000 . . . . . . . . . . 6649 1 247 . 1 1 33 33 LYS CG C 13 25.963 0.000 . . . . . . . . . . 6649 1 248 . 1 1 33 33 LYS H H 1 7.450 0.000 . . . . . . . . . . 6649 1 249 . 1 1 33 33 LYS HA H 1 4.426 0.000 . . . . . . . . . . 6649 1 250 . 1 1 33 33 LYS HB2 H 1 2.147 0.000 . . . . . . . . . . 6649 1 251 . 1 1 33 33 LYS HB3 H 1 2.451 0.000 . . . . . . . . . . 6649 1 252 . 1 1 33 33 LYS HD2 H 1 1.770 0.000 . . . . . . . . . . 6649 1 253 . 1 1 33 33 LYS HD3 H 1 1.873 0.000 . . . . . . . . . . 6649 1 254 . 1 1 33 33 LYS HE2 H 1 3.004 0.000 . . . . . . . . . . 6649 1 255 . 1 1 33 33 LYS HE3 H 1 3.058 0.000 . . . . . . . . . . 6649 1 256 . 1 1 33 33 LYS HG2 H 1 1.667 0.000 . . . . . . . . . . 6649 1 257 . 1 1 33 33 LYS HG3 H 1 1.812 0.000 . . . . . . . . . . 6649 1 258 . 1 1 33 33 LYS N N 15 115.790 0.000 . . . . . . . . . . 6649 1 259 . 1 1 34 34 GLY CA C 13 45.373 0.000 . . . . . . . . . . 6649 1 260 . 1 1 34 34 GLY H H 1 7.805 0.000 . . . . . . . . . . 6649 1 261 . 1 1 34 34 GLY HA2 H 1 3.927 0.000 . . . . . . . . . . 6649 1 262 . 1 1 34 34 GLY HA3 H 1 3.587 0.000 . . . . . . . . . . 6649 1 263 . 1 1 34 34 GLY N N 15 106.020 0.000 . . . . . . . . . . 6649 1 264 . 1 1 35 35 PHE CA C 13 57.024 0.000 . . . . . . . . . . 6649 1 265 . 1 1 35 35 PHE CB C 13 39.569 0.000 . . . . . . . . . . 6649 1 266 . 1 1 35 35 PHE H H 1 8.005 0.000 . . . . . . . . . . 6649 1 267 . 1 1 35 35 PHE HA H 1 4.572 0.000 . . . . . . . . . . 6649 1 268 . 1 1 35 35 PHE HB2 H 1 2.906 0.000 . . . . . . . . . . 6649 1 269 . 1 1 35 35 PHE HB3 H 1 2.372 0.000 . . . . . . . . . . 6649 1 270 . 1 1 35 35 PHE N N 15 119.691 0.000 . . . . . . . . . . 6649 1 271 . 1 1 36 36 ASP CA C 13 53.488 0.000 . . . . . . . . . . 6649 1 272 . 1 1 36 36 ASP CB C 13 40.646 0.000 . . . . . . . . . . 6649 1 273 . 1 1 36 36 ASP H H 1 9.234 0.000 . . . . . . . . . . 6649 1 274 . 1 1 36 36 ASP HA H 1 4.730 0.000 . . . . . . . . . . 6649 1 275 . 1 1 36 36 ASP HB2 H 1 2.530 0.000 . . . . . . . . . . 6649 1 276 . 1 1 36 36 ASP HB3 H 1 2.663 0.000 . . . . . . . . . . 6649 1 277 . 1 1 36 36 ASP N N 15 123.933 0.000 . . . . . . . . . . 6649 1 278 . 1 1 37 37 SER CA C 13 57.068 0.000 . . . . . . . . . . 6649 1 279 . 1 1 37 37 SER CB C 13 66.550 0.000 . . . . . . . . . . 6649 1 280 . 1 1 37 37 SER H H 1 8.079 0.000 . . . . . . . . . . 6649 1 281 . 1 1 37 37 SER HA H 1 4.997 0.000 . . . . . . . . . . 6649 1 282 . 1 1 37 37 SER HB2 H 1 3.417 0.000 . . . . . . . . . . 6649 1 283 . 1 1 37 37 SER HB3 H 1 3.502 0.000 . . . . . . . . . . 6649 1 284 . 1 1 37 37 SER N N 15 115.447 0.000 . . . . . . . . . . 6649 1 285 . 1 1 38 38 ILE CA C 13 59.922 0.000 . . . . . . . . . . 6649 1 286 . 1 1 38 38 ILE CB C 13 42.236 0.000 . . . . . . . . . . 6649 1 287 . 1 1 38 38 ILE CD1 C 13 14.067 0.000 . . . . . . . . . . 6649 1 288 . 1 1 38 38 ILE CG1 C 13 27.358 0.000 . . . . . . . . . . 6649 1 289 . 1 1 38 38 ILE CG2 C 13 17.568 0.000 . . . . . . . . . . 6649 1 290 . 1 1 38 38 ILE H H 1 8.706 0.000 . . . . . . . . . . 6649 1 291 . 1 1 38 38 ILE HA H 1 4.438 0.000 . . . . . . . . . . 6649 1 292 . 1 1 38 38 ILE HB H 1 1.703 0.000 . . . . . . . . . . 6649 1 293 . 1 1 38 38 ILE HG12 H 1 0.998 0.000 . . . . . . . . . . 6649 1 294 . 1 1 38 38 ILE HG13 H 1 1.375 0.000 . . . . . . . . . . 6649 1 295 . 1 1 38 38 ILE HD11 H 1 0.767 0.000 . . . . . . . . . . 6649 1 296 . 1 1 38 38 ILE HD12 H 1 0.767 0.000 . . . . . . . . . . 6649 1 297 . 1 1 38 38 ILE HD13 H 1 0.767 0.000 . . . . . . . . . . 6649 1 298 . 1 1 38 38 ILE HG21 H 1 0.792 0.000 . . . . . . . . . . 6649 1 299 . 1 1 38 38 ILE HG22 H 1 0.792 0.000 . . . . . . . . . . 6649 1 300 . 1 1 38 38 ILE HG23 H 1 0.792 0.000 . . . . . . . . . . 6649 1 301 . 1 1 38 38 ILE N N 15 120.214 0.000 . . . . . . . . . . 6649 1 302 . 1 1 39 39 VAL CA C 13 61.559 0.000 . . . . . . . . . . 6649 1 303 . 1 1 39 39 VAL CB C 13 32.837 0.000 . . . . . . . . . . 6649 1 304 . 1 1 39 39 VAL CG1 C 13 22.435 0.000 . . . . . . . . . . 6649 1 305 . 1 1 39 39 VAL CG2 C 13 21.889 0.000 . . . . . . . . . . 6649 1 306 . 1 1 39 39 VAL H H 1 8.174 0.000 . . . . . . . . . . 6649 1 307 . 1 1 39 39 VAL HA H 1 4.948 0.000 . . . . . . . . . . 6649 1 308 . 1 1 39 39 VAL HB H 1 1.922 0.000 . . . . . . . . . . 6649 1 309 . 1 1 39 39 VAL HG11 H 1 0.828 0.000 . . . . . . . . . . 6649 1 310 . 1 1 39 39 VAL HG12 H 1 0.828 0.000 . . . . . . . . . . 6649 1 311 . 1 1 39 39 VAL HG13 H 1 0.828 0.000 . . . . . . . . . . 6649 1 312 . 1 1 39 39 VAL HG21 H 1 0.840 0.000 . . . . . . . . . . 6649 1 313 . 1 1 39 39 VAL HG22 H 1 0.840 0.000 . . . . . . . . . . 6649 1 314 . 1 1 39 39 VAL HG23 H 1 0.840 0.000 . . . . . . . . . . 6649 1 315 . 1 1 39 39 VAL N N 15 124.411 0.000 . . . . . . . . . . 6649 1 316 . 1 1 40 40 LEU CA C 13 53.392 0.000 . . . . . . . . . . 6649 1 317 . 1 1 40 40 LEU CB C 13 45.539 0.000 . . . . . . . . . . 6649 1 318 . 1 1 40 40 LEU CD1 C 13 25.800 0.000 . . . . . . . . . . 6649 1 319 . 1 1 40 40 LEU CD2 C 13 23.447 0.000 . . . . . . . . . . 6649 1 320 . 1 1 40 40 LEU CG C 13 26.401 0.000 . . . . . . . . . . 6649 1 321 . 1 1 40 40 LEU H H 1 9.106 0.000 . . . . . . . . . . 6649 1 322 . 1 1 40 40 LEU HA H 1 4.693 0.000 . . . . . . . . . . 6649 1 323 . 1 1 40 40 LEU HB2 H 1 1.381 0.000 . . . . . . . . . . 6649 1 324 . 1 1 40 40 LEU HB3 H 1 1.448 0.000 . . . . . . . . . . 6649 1 325 . 1 1 40 40 LEU HG H 1 1.427 0.000 . . . . . . . . . . 6649 1 326 . 1 1 40 40 LEU HD11 H 1 0.734 0.000 . . . . . . . . . . 6649 1 327 . 1 1 40 40 LEU HD12 H 1 0.734 0.000 . . . . . . . . . . 6649 1 328 . 1 1 40 40 LEU HD13 H 1 0.734 0.000 . . . . . . . . . . 6649 1 329 . 1 1 40 40 LEU HD21 H 1 0.752 0.000 . . . . . . . . . . 6649 1 330 . 1 1 40 40 LEU HD22 H 1 0.752 0.000 . . . . . . . . . . 6649 1 331 . 1 1 40 40 LEU HD23 H 1 0.752 0.000 . . . . . . . . . . 6649 1 332 . 1 1 40 40 LEU N N 15 129.310 0.000 . . . . . . . . . . 6649 1 333 . 1 1 41 41 LEU CA C 13 53.716 0.000 . . . . . . . . . . 6649 1 334 . 1 1 41 41 LEU CB C 13 41.757 0.000 . . . . . . . . . . 6649 1 335 . 1 1 41 41 LEU CD1 C 13 19.947 0.000 . . . . . . . . . . 6649 1 336 . 1 1 41 41 LEU CD2 C 13 25.088 0.000 . . . . . . . . . . 6649 1 337 . 1 1 41 41 LEU CG C 13 26.620 0.000 . . . . . . . . . . 6649 1 338 . 1 1 41 41 LEU H H 1 8.405 0.000 . . . . . . . . . . 6649 1 339 . 1 1 41 41 LEU HA H 1 4.672 0.000 . . . . . . . . . . 6649 1 340 . 1 1 41 41 LEU HB2 H 1 1.029 0.000 . . . . . . . . . . 6649 1 341 . 1 1 41 41 LEU HB3 H 1 1.624 0.000 . . . . . . . . . . 6649 1 342 . 1 1 41 41 LEU HG H 1 1.029 0.000 . . . . . . . . . . 6649 1 343 . 1 1 41 41 LEU HD11 H 1 -0.211 0.000 . . . . . . . . . . 6649 1 344 . 1 1 41 41 LEU HD12 H 1 -0.211 0.000 . . . . . . . . . . 6649 1 345 . 1 1 41 41 LEU HD13 H 1 -0.211 0.000 . . . . . . . . . . 6649 1 346 . 1 1 41 41 LEU HD21 H 1 0.676 0.000 . . . . . . . . . . 6649 1 347 . 1 1 41 41 LEU HD22 H 1 0.676 0.000 . . . . . . . . . . 6649 1 348 . 1 1 41 41 LEU HD23 H 1 0.676 0.000 . . . . . . . . . . 6649 1 349 . 1 1 41 41 LEU N N 15 125.867 0.000 . . . . . . . . . . 6649 1 350 . 1 1 42 42 LYS CA C 13 55.691 0.000 . . . . . . . . . . 6649 1 351 . 1 1 42 42 LYS CB C 13 35.833 0.000 . . . . . . . . . . 6649 1 352 . 1 1 42 42 LYS CD C 13 29.218 0.000 . . . . . . . . . . 6649 1 353 . 1 1 42 42 LYS CE C 13 38.297 0.000 . . . . . . . . . . 6649 1 354 . 1 1 42 42 LYS CG C 13 24.350 0.000 . . . . . . . . . . 6649 1 355 . 1 1 42 42 LYS H H 1 8.995 0.000 . . . . . . . . . . 6649 1 356 . 1 1 42 42 LYS HA H 1 4.304 0.000 . . . . . . . . . . 6649 1 357 . 1 1 42 42 LYS HB2 H 1 1.454 0.000 . . . . . . . . . . 6649 1 358 . 1 1 42 42 LYS HB3 H 1 1.503 0.000 . . . . . . . . . . 6649 1 359 . 1 1 42 42 LYS HD2 H 1 1.539 0.000 . . . . . . . . . . 6649 1 360 . 1 1 42 42 LYS HD3 H 1 1.600 0.000 . . . . . . . . . . 6649 1 361 . 1 1 42 42 LYS HE2 H 1 2.864 0.000 . . . . . . . . . . 6649 1 362 . 1 1 42 42 LYS HE3 H 1 2.365 0.000 . . . . . . . . . . 6649 1 363 . 1 1 42 42 LYS HG2 H 1 1.247 0.000 . . . . . . . . . . 6649 1 364 . 1 1 42 42 LYS HG3 H 1 1.320 0.000 . . . . . . . . . . 6649 1 365 . 1 1 42 42 LYS N N 15 129.319 0.000 . . . . . . . . . . 6649 1 366 . 1 1 43 43 ASP CA C 13 55.465 0.000 . . . . . . . . . . 6649 1 367 . 1 1 43 43 ASP CB C 13 39.831 0.000 . . . . . . . . . . 6649 1 368 . 1 1 43 43 ASP H H 1 9.207 0.000 . . . . . . . . . . 6649 1 369 . 1 1 43 43 ASP HA H 1 4.146 0.000 . . . . . . . . . . 6649 1 370 . 1 1 43 43 ASP HB2 H 1 2.797 0.000 . . . . . . . . . . 6649 1 371 . 1 1 43 43 ASP HB3 H 1 2.590 0.000 . . . . . . . . . . 6649 1 372 . 1 1 43 43 ASP N N 15 125.255 0.000 . . . . . . . . . . 6649 1 373 . 1 1 44 44 GLY CA C 13 45.410 0.000 . . . . . . . . . . 6649 1 374 . 1 1 44 44 GLY H H 1 8.296 0.000 . . . . . . . . . . 6649 1 375 . 1 1 44 44 GLY HA2 H 1 3.952 0.000 . . . . . . . . . . 6649 1 376 . 1 1 44 44 GLY HA3 H 1 3.368 0.000 . . . . . . . . . . 6649 1 377 . 1 1 44 44 GLY N N 15 102.636 0.000 . . . . . . . . . . 6649 1 378 . 1 1 45 45 LEU CA C 13 52.564 0.000 . . . . . . . . . . 6649 1 379 . 1 1 45 45 LEU CB C 13 45.833 0.000 . . . . . . . . . . 6649 1 380 . 1 1 45 45 LEU CD1 C 13 25.498 0.000 . . . . . . . . . . 6649 1 381 . 1 1 45 45 LEU CD2 C 13 23.475 0.000 . . . . . . . . . . 6649 1 382 . 1 1 45 45 LEU CG C 13 25.663 0.000 . . . . . . . . . . 6649 1 383 . 1 1 45 45 LEU H H 1 7.534 0.000 . . . . . . . . . . 6649 1 384 . 1 1 45 45 LEU HA H 1 4.499 0.000 . . . . . . . . . . 6649 1 385 . 1 1 45 45 LEU HB2 H 1 1.521 0.000 . . . . . . . . . . 6649 1 386 . 1 1 45 45 LEU HB3 H 1 0.998 0.000 . . . . . . . . . . 6649 1 387 . 1 1 45 45 LEU HG H 1 1.399 0.000 . . . . . . . . . . 6649 1 388 . 1 1 45 45 LEU HD11 H 1 0.694 0.000 . . . . . . . . . . 6649 1 389 . 1 1 45 45 LEU HD12 H 1 0.694 0.000 . . . . . . . . . . 6649 1 390 . 1 1 45 45 LEU HD13 H 1 0.694 0.000 . . . . . . . . . . 6649 1 391 . 1 1 45 45 LEU HD21 H 1 0.657 0.000 . . . . . . . . . . 6649 1 392 . 1 1 45 45 LEU HD22 H 1 0.657 0.000 . . . . . . . . . . 6649 1 393 . 1 1 45 45 LEU HD23 H 1 0.657 0.000 . . . . . . . . . . 6649 1 394 . 1 1 45 45 LEU N N 15 120.717 0.000 . . . . . . . . . . 6649 1 395 . 1 1 46 46 TYR CA C 13 58.194 0.000 . . . . . . . . . . 6649 1 396 . 1 1 46 46 TYR CB C 13 38.391 0.000 . . . . . . . . . . 6649 1 397 . 1 1 46 46 TYR H H 1 9.146 0.000 . . . . . . . . . . 6649 1 398 . 1 1 46 46 TYR HA H 1 4.644 0.000 . . . . . . . . . . 6649 1 399 . 1 1 46 46 TYR HB2 H 1 2.797 0.000 . . . . . . . . . . 6649 1 400 . 1 1 46 46 TYR HB3 H 1 2.335 0.000 . . . . . . . . . . 6649 1 401 . 1 1 46 46 TYR N N 15 119.999 0.000 . . . . . . . . . . 6649 1 402 . 1 1 47 47 LYS CA C 13 55.225 0.000 . . . . . . . . . . 6649 1 403 . 1 1 47 47 LYS CB C 13 34.186 0.000 . . . . . . . . . . 6649 1 404 . 1 1 47 47 LYS CD C 13 30.312 0.000 . . . . . . . . . . 6649 1 405 . 1 1 47 47 LYS CE C 13 41.920 0.000 . . . . . . . . . . 6649 1 406 . 1 1 47 47 LYS CG C 13 25.334 0.000 . . . . . . . . . . 6649 1 407 . 1 1 47 47 LYS H H 1 9.437 0.000 . . . . . . . . . . 6649 1 408 . 1 1 47 47 LYS HA H 1 4.900 0.000 . . . . . . . . . . 6649 1 409 . 1 1 47 47 LYS HB2 H 1 1.630 0.000 . . . . . . . . . . 6649 1 410 . 1 1 47 47 LYS HB3 H 1 1.740 0.000 . . . . . . . . . . 6649 1 411 . 1 1 47 47 LYS HD2 H 1 1.533 0.000 . . . . . . . . . . 6649 1 412 . 1 1 47 47 LYS HD3 H 1 1.642 0.000 . . . . . . . . . . 6649 1 413 . 1 1 47 47 LYS HE2 H 1 2.761 0.000 . . . . . . . . . . 6649 1 414 . 1 1 47 47 LYS HE3 H 1 2.836 0.000 . . . . . . . . . . 6649 1 415 . 1 1 47 47 LYS HG2 H 1 1.205 0.000 . . . . . . . . . . 6649 1 416 . 1 1 47 47 LYS HG3 H 1 1.496 0.000 . . . . . . . . . . 6649 1 417 . 1 1 47 47 LYS N N 15 125.437 0.000 . . . . . . . . . . 6649 1 418 . 1 1 48 48 VAL CA C 13 61.492 0.000 . . . . . . . . . . 6649 1 419 . 1 1 48 48 VAL CB C 13 32.041 0.000 . . . . . . . . . . 6649 1 420 . 1 1 48 48 VAL CG1 C 13 21.452 0.000 . . . . . . . . . . 6649 1 421 . 1 1 48 48 VAL CG2 C 13 22.435 0.000 . . . . . . . . . . 6649 1 422 . 1 1 48 48 VAL H H 1 8.513 0.000 . . . . . . . . . . 6649 1 423 . 1 1 48 48 VAL HA H 1 4.863 0.000 . . . . . . . . . . 6649 1 424 . 1 1 48 48 VAL HB H 1 1.922 0.000 . . . . . . . . . . 6649 1 425 . 1 1 48 48 VAL HG11 H 1 0.621 0.000 . . . . . . . . . . 6649 1 426 . 1 1 48 48 VAL HG12 H 1 0.621 0.000 . . . . . . . . . . 6649 1 427 . 1 1 48 48 VAL HG13 H 1 0.621 0.000 . . . . . . . . . . 6649 1 428 . 1 1 48 48 VAL HG21 H 1 1.150 0.000 . . . . . . . . . . 6649 1 429 . 1 1 48 48 VAL HG22 H 1 1.150 0.000 . . . . . . . . . . 6649 1 430 . 1 1 48 48 VAL HG23 H 1 1.150 0.000 . . . . . . . . . . 6649 1 431 . 1 1 48 48 VAL N N 15 120.885 0.000 . . . . . . . . . . 6649 1 432 . 1 1 49 49 GLN CA C 13 54.074 0.000 . . . . . . . . . . 6649 1 433 . 1 1 49 49 GLN CB C 13 32.552 0.000 . . . . . . . . . . 6649 1 434 . 1 1 49 49 GLN CG C 13 34.852 0.000 . . . . . . . . . . 6649 1 435 . 1 1 49 49 GLN H H 1 9.066 0.000 . . . . . . . . . . 6649 1 436 . 1 1 49 49 GLN HA H 1 5.289 0.000 . . . . . . . . . . 6649 1 437 . 1 1 49 49 GLN HB2 H 1 1.855 0.000 . . . . . . . . . . 6649 1 438 . 1 1 49 49 GLN HB3 H 1 1.922 0.000 . . . . . . . . . . 6649 1 439 . 1 1 49 49 GLN HG2 H 1 2.110 0.000 . . . . . . . . . . 6649 1 440 . 1 1 49 49 GLN HG3 H 1 2.235 0.000 . . . . . . . . . . 6649 1 441 . 1 1 49 49 GLN N N 15 127.888 0.000 . . . . . . . . . . 6649 1 442 . 1 1 50 50 ILE CA C 13 60.007 0.000 . . . . . . . . . . 6649 1 443 . 1 1 50 50 ILE CB C 13 38.279 0.000 . . . . . . . . . . 6649 1 444 . 1 1 50 50 ILE CD1 C 13 14.833 0.000 . . . . . . . . . . 6649 1 445 . 1 1 50 50 ILE CG1 C 13 26.538 0.000 . . . . . . . . . . 6649 1 446 . 1 1 50 50 ILE CG2 C 13 16.583 0.000 . . . . . . . . . . 6649 1 447 . 1 1 50 50 ILE H H 1 8.505 0.000 . . . . . . . . . . 6649 1 448 . 1 1 50 50 ILE HA H 1 5.216 0.000 . . . . . . . . . . 6649 1 449 . 1 1 50 50 ILE HB H 1 2.286 0.000 . . . . . . . . . . 6649 1 450 . 1 1 50 50 ILE HG12 H 1 1.071 0.000 . . . . . . . . . . 6649 1 451 . 1 1 50 50 ILE HG13 H 1 0.548 0.000 . . . . . . . . . . 6649 1 452 . 1 1 50 50 ILE HD11 H 1 0.244 0.000 . . . . . . . . . . 6649 1 453 . 1 1 50 50 ILE HD12 H 1 0.244 0.000 . . . . . . . . . . 6649 1 454 . 1 1 50 50 ILE HD13 H 1 0.244 0.000 . . . . . . . . . . 6649 1 455 . 1 1 50 50 ILE HG21 H 1 0.390 0.000 . . . . . . . . . . 6649 1 456 . 1 1 50 50 ILE HG22 H 1 0.390 0.000 . . . . . . . . . . 6649 1 457 . 1 1 50 50 ILE HG23 H 1 0.390 0.000 . . . . . . . . . . 6649 1 458 . 1 1 50 50 ILE N N 15 111.137 0.000 . . . . . . . . . . 6649 1 459 . 1 1 51 51 GLY CA C 13 46.567 0.000 . . . . . . . . . . 6649 1 460 . 1 1 51 51 GLY H H 1 7.065 0.000 . . . . . . . . . . 6649 1 461 . 1 1 51 51 GLY HA2 H 1 3.769 0.000 . . . . . . . . . . 6649 1 462 . 1 1 51 51 GLY HA3 H 1 3.848 0.000 . . . . . . . . . . 6649 1 463 . 1 1 51 51 GLY N N 15 108.106 0.000 . . . . . . . . . . 6649 1 464 . 1 1 52 52 ALA CA C 13 51.645 0.000 . . . . . . . . . . 6649 1 465 . 1 1 52 52 ALA CB C 13 21.685 0.000 . . . . . . . . . . 6649 1 466 . 1 1 52 52 ALA H H 1 7.511 0.000 . . . . . . . . . . 6649 1 467 . 1 1 52 52 ALA HA H 1 5.058 0.000 . . . . . . . . . . 6649 1 468 . 1 1 52 52 ALA HB1 H 1 1.071 0.000 . . . . . . . . . . 6649 1 469 . 1 1 52 52 ALA HB2 H 1 1.071 0.000 . . . . . . . . . . 6649 1 470 . 1 1 52 52 ALA HB3 H 1 1.071 0.000 . . . . . . . . . . 6649 1 471 . 1 1 52 52 ALA N N 15 123.211 0.000 . . . . . . . . . . 6649 1 472 . 1 1 53 53 PHE CA C 13 56.744 0.000 . . . . . . . . . . 6649 1 473 . 1 1 53 53 PHE CB C 13 44.452 0.000 . . . . . . . . . . 6649 1 474 . 1 1 53 53 PHE H H 1 9.166 0.000 . . . . . . . . . . 6649 1 475 . 1 1 53 53 PHE N N 15 119.257 0.000 . . . . . . . . . . 6649 1 476 . 1 1 55 55 SER CA C 13 55.816 0.000 . . . . . . . . . . 6649 1 477 . 1 1 55 55 SER CB C 13 64.018 0.000 . . . . . . . . . . 6649 1 478 . 1 1 55 55 SER H H 1 7.745 0.000 . . . . . . . . . . 6649 1 479 . 1 1 55 55 SER HA H 1 4.760 0.000 . . . . . . . . . . 6649 1 480 . 1 1 55 55 SER HB2 H 1 3.891 0.000 . . . . . . . . . . 6649 1 481 . 1 1 55 55 SER HB3 H 1 3.836 0.000 . . . . . . . . . . 6649 1 482 . 1 1 55 55 SER N N 15 114.566 0.000 . . . . . . . . . . 6649 1 483 . 1 1 56 56 LYS CA C 13 59.395 0.000 . . . . . . . . . . 6649 1 484 . 1 1 56 56 LYS CB C 13 32.232 0.000 . . . . . . . . . . 6649 1 485 . 1 1 56 56 LYS CD C 13 29.273 0.000 . . . . . . . . . . 6649 1 486 . 1 1 56 56 LYS CE C 13 41.798 0.000 . . . . . . . . . . 6649 1 487 . 1 1 56 56 LYS CG C 13 25.553 0.000 . . . . . . . . . . 6649 1 488 . 1 1 56 56 LYS H H 1 8.529 0.000 . . . . . . . . . . 6649 1 489 . 1 1 56 56 LYS HA H 1 2.761 0.000 . . . . . . . . . . 6649 1 490 . 1 1 56 56 LYS HB2 H 1 0.609 0.000 . . . . . . . . . . 6649 1 491 . 1 1 56 56 LYS HB3 H 1 1.253 0.000 . . . . . . . . . . 6649 1 492 . 1 1 56 56 LYS HD2 H 1 1.411 0.000 . . . . . . . . . . 6649 1 493 . 1 1 56 56 LYS HD3 H 1 1.484 0.000 . . . . . . . . . . 6649 1 494 . 1 1 56 56 LYS HE2 H 1 2.846 0.000 . . . . . . . . . . 6649 1 495 . 1 1 56 56 LYS HE3 H 1 2.919 0.000 . . . . . . . . . . 6649 1 496 . 1 1 56 56 LYS HG2 H 1 0.609 0.000 . . . . . . . . . . 6649 1 497 . 1 1 56 56 LYS HG3 H 1 1.290 0.000 . . . . . . . . . . 6649 1 498 . 1 1 56 56 LYS N N 15 129.623 0.000 . . . . . . . . . . 6649 1 499 . 1 1 57 57 ASP CA C 13 57.221 0.000 . . . . . . . . . . 6649 1 500 . 1 1 57 57 ASP CB C 13 39.748 0.000 . . . . . . . . . . 6649 1 501 . 1 1 57 57 ASP H H 1 8.021 0.000 . . . . . . . . . . 6649 1 502 . 1 1 57 57 ASP HA H 1 4.116 0.000 . . . . . . . . . . 6649 1 503 . 1 1 57 57 ASP HB2 H 1 2.511 0.000 . . . . . . . . . . 6649 1 504 . 1 1 57 57 ASP HB3 H 1 2.347 0.000 . . . . . . . . . . 6649 1 505 . 1 1 57 57 ASP N N 15 116.571 0.000 . . . . . . . . . . 6649 1 506 . 1 1 58 58 ASN CA C 13 55.865 0.000 . . . . . . . . . . 6649 1 507 . 1 1 58 58 ASN CB C 13 38.164 0.000 . . . . . . . . . . 6649 1 508 . 1 1 58 58 ASN H H 1 7.291 0.000 . . . . . . . . . . 6649 1 509 . 1 1 58 58 ASN HA H 1 4.110 0.000 . . . . . . . . . . 6649 1 510 . 1 1 58 58 ASN HB2 H 1 1.989 0.000 . . . . . . . . . . 6649 1 511 . 1 1 58 58 ASN HB3 H 1 2.274 0.000 . . . . . . . . . . 6649 1 512 . 1 1 58 58 ASN N N 15 116.964 0.000 . . . . . . . . . . 6649 1 513 . 1 1 59 59 ALA CA C 13 54.787 0.000 . . . . . . . . . . 6649 1 514 . 1 1 59 59 ALA CB C 13 18.834 0.000 . . . . . . . . . . 6649 1 515 . 1 1 59 59 ALA H H 1 6.897 0.000 . . . . . . . . . . 6649 1 516 . 1 1 59 59 ALA HA H 1 3.490 0.000 . . . . . . . . . . 6649 1 517 . 1 1 59 59 ALA HB1 H 1 1.290 0.000 . . . . . . . . . . 6649 1 518 . 1 1 59 59 ALA HB2 H 1 1.290 0.000 . . . . . . . . . . 6649 1 519 . 1 1 59 59 ALA HB3 H 1 1.290 0.000 . . . . . . . . . . 6649 1 520 . 1 1 59 59 ALA N N 15 123.553 0.000 . . . . . . . . . . 6649 1 521 . 1 1 60 60 ASP CA C 13 57.135 0.000 . . . . . . . . . . 6649 1 522 . 1 1 60 60 ASP CB C 13 39.881 0.000 . . . . . . . . . . 6649 1 523 . 1 1 60 60 ASP H H 1 8.801 0.000 . . . . . . . . . . 6649 1 524 . 1 1 60 60 ASP HA H 1 4.122 0.000 . . . . . . . . . . 6649 1 525 . 1 1 60 60 ASP HB2 H 1 2.639 0.000 . . . . . . . . . . 6649 1 526 . 1 1 60 60 ASP HB3 H 1 2.444 0.000 . . . . . . . . . . 6649 1 527 . 1 1 60 60 ASP N N 15 119.366 0.000 . . . . . . . . . . 6649 1 528 . 1 1 61 61 THR CA C 13 66.597 0.000 . . . . . . . . . . 6649 1 529 . 1 1 61 61 THR CB C 13 68.611 0.000 . . . . . . . . . . 6649 1 530 . 1 1 61 61 THR CG2 C 13 22.053 0.000 . . . . . . . . . . 6649 1 531 . 1 1 61 61 THR H H 1 7.860 0.000 . . . . . . . . . . 6649 1 532 . 1 1 61 61 THR HA H 1 3.842 0.000 . . . . . . . . . . 6649 1 533 . 1 1 61 61 THR HB H 1 4.012 0.000 . . . . . . . . . . 6649 1 534 . 1 1 61 61 THR HG21 H 1 1.168 0.000 . . . . . . . . . . 6649 1 535 . 1 1 61 61 THR HG22 H 1 1.168 0.000 . . . . . . . . . . 6649 1 536 . 1 1 61 61 THR HG23 H 1 1.168 0.000 . . . . . . . . . . 6649 1 537 . 1 1 61 61 THR N N 15 117.875 0.000 . . . . . . . . . . 6649 1 538 . 1 1 62 62 LEU CA C 13 57.873 0.000 . . . . . . . . . . 6649 1 539 . 1 1 62 62 LEU CB C 13 40.547 0.000 . . . . . . . . . . 6649 1 540 . 1 1 62 62 LEU CD1 C 13 23.776 0.000 . . . . . . . . . . 6649 1 541 . 1 1 62 62 LEU CD2 C 13 26.347 0.000 . . . . . . . . . . 6649 1 542 . 1 1 62 62 LEU CG C 13 26.948 0.000 . . . . . . . . . . 6649 1 543 . 1 1 62 62 LEU H H 1 7.206 0.000 . . . . . . . . . . 6649 1 544 . 1 1 62 62 LEU HA H 1 4.256 0.000 . . . . . . . . . . 6649 1 545 . 1 1 62 62 LEU HB2 H 1 1.606 0.000 . . . . . . . . . . 6649 1 546 . 1 1 62 62 LEU HB3 H 1 1.910 0.000 . . . . . . . . . . 6649 1 547 . 1 1 62 62 LEU HG H 1 1.560 0.000 . . . . . . . . . . 6649 1 548 . 1 1 62 62 LEU HD11 H 1 1.280 0.000 . . . . . . . . . . 6649 1 549 . 1 1 62 62 LEU HD12 H 1 1.280 0.000 . . . . . . . . . . 6649 1 550 . 1 1 62 62 LEU HD13 H 1 1.280 0.000 . . . . . . . . . . 6649 1 551 . 1 1 62 62 LEU HD21 H 1 1.159 0.000 . . . . . . . . . . 6649 1 552 . 1 1 62 62 LEU HD22 H 1 1.159 0.000 . . . . . . . . . . 6649 1 553 . 1 1 62 62 LEU HD23 H 1 1.159 0.000 . . . . . . . . . . 6649 1 554 . 1 1 62 62 LEU N N 15 123.649 0.000 . . . . . . . . . . 6649 1 555 . 1 1 63 63 ALA CA C 13 54.809 0.000 . . . . . . . . . . 6649 1 556 . 1 1 63 63 ALA CB C 13 17.410 0.000 . . . . . . . . . . 6649 1 557 . 1 1 63 63 ALA H H 1 8.806 0.000 . . . . . . . . . . 6649 1 558 . 1 1 63 63 ALA HA H 1 3.517 0.000 . . . . . . . . . . 6649 1 559 . 1 1 63 63 ALA HB1 H 1 1.256 0.000 . . . . . . . . . . 6649 1 560 . 1 1 63 63 ALA HB2 H 1 1.256 0.000 . . . . . . . . . . 6649 1 561 . 1 1 63 63 ALA HB3 H 1 1.256 0.000 . . . . . . . . . . 6649 1 562 . 1 1 63 63 ALA N N 15 121.174 0.000 . . . . . . . . . . 6649 1 563 . 1 1 64 64 ALA CA C 13 55.436 0.000 . . . . . . . . . . 6649 1 564 . 1 1 64 64 ALA CB C 13 17.644 0.000 . . . . . . . . . . 6649 1 565 . 1 1 64 64 ALA H H 1 7.884 0.000 . . . . . . . . . . 6649 1 566 . 1 1 64 64 ALA HA H 1 4.034 0.000 . . . . . . . . . . 6649 1 567 . 1 1 64 64 ALA HB1 H 1 1.475 0.000 . . . . . . . . . . 6649 1 568 . 1 1 64 64 ALA HB2 H 1 1.475 0.000 . . . . . . . . . . 6649 1 569 . 1 1 64 64 ALA HB3 H 1 1.475 0.000 . . . . . . . . . . 6649 1 570 . 1 1 64 64 ALA N N 15 119.324 0.000 . . . . . . . . . . 6649 1 571 . 1 1 65 65 ARG CA C 13 59.724 0.000 . . . . . . . . . . 6649 1 572 . 1 1 65 65 ARG CB C 13 30.476 0.000 . . . . . . . . . . 6649 1 573 . 1 1 65 65 ARG CD C 13 44.410 0.000 . . . . . . . . . . 6649 1 574 . 1 1 65 65 ARG CG C 13 27.796 0.000 . . . . . . . . . . 6649 1 575 . 1 1 65 65 ARG H H 1 7.643 0.000 . . . . . . . . . . 6649 1 576 . 1 1 65 65 ARG HA H 1 4.155 0.000 . . . . . . . . . . 6649 1 577 . 1 1 65 65 ARG HB2 H 1 2.135 0.000 . . . . . . . . . . 6649 1 578 . 1 1 65 65 ARG HB3 H 1 2.207 0.000 . . . . . . . . . . 6649 1 579 . 1 1 65 65 ARG HD2 H 1 3.210 0.000 . . . . . . . . . . 6649 1 580 . 1 1 65 65 ARG HD3 H 1 3.253 0.000 . . . . . . . . . . 6649 1 581 . 1 1 65 65 ARG HG2 H 1 1.733 0.000 . . . . . . . . . . 6649 1 582 . 1 1 65 65 ARG HG3 H 1 2.001 0.000 . . . . . . . . . . 6649 1 583 . 1 1 65 65 ARG N N 15 119.834 0.000 . . . . . . . . . . 6649 1 584 . 1 1 66 66 ALA CA C 13 54.938 0.000 . . . . . . . . . . 6649 1 585 . 1 1 66 66 ALA CB C 13 17.434 0.000 . . . . . . . . . . 6649 1 586 . 1 1 66 66 ALA H H 1 8.668 0.000 . . . . . . . . . . 6649 1 587 . 1 1 66 66 ALA HA H 1 4.018 0.000 . . . . . . . . . . 6649 1 588 . 1 1 66 66 ALA HB1 H 1 0.871 0.000 . . . . . . . . . . 6649 1 589 . 1 1 66 66 ALA HB2 H 1 0.871 0.000 . . . . . . . . . . 6649 1 590 . 1 1 66 66 ALA HB3 H 1 0.871 0.000 . . . . . . . . . . 6649 1 591 . 1 1 66 66 ALA N N 15 123.126 0.000 . . . . . . . . . . 6649 1 592 . 1 1 67 67 LYS CA C 13 59.157 0.000 . . . . . . . . . . 6649 1 593 . 1 1 67 67 LYS CB C 13 32.074 0.000 . . . . . . . . . . 6649 1 594 . 1 1 67 67 LYS CD C 13 29.546 0.000 . . . . . . . . . . 6649 1 595 . 1 1 67 67 LYS CE C 13 41.975 0.000 . . . . . . . . . . 6649 1 596 . 1 1 67 67 LYS CG C 13 25.718 0.000 . . . . . . . . . . 6649 1 597 . 1 1 67 67 LYS H H 1 8.753 0.000 . . . . . . . . . . 6649 1 598 . 1 1 67 67 LYS HA H 1 4.976 0.000 . . . . . . . . . . 6649 1 599 . 1 1 67 67 LYS HB2 H 1 1.949 0.000 . . . . . . . . . . 6649 1 600 . 1 1 67 67 LYS HB3 H 1 2.019 0.000 . . . . . . . . . . 6649 1 601 . 1 1 67 67 LYS HD2 H 1 1.724 0.000 . . . . . . . . . . 6649 1 602 . 1 1 67 67 LYS HD3 H 1 1.803 0.000 . . . . . . . . . . 6649 1 603 . 1 1 67 67 LYS HE2 H 1 2.964 0.000 . . . . . . . . . . 6649 1 604 . 1 1 67 67 LYS HE3 H 1 2.998 0.000 . . . . . . . . . . 6649 1 605 . 1 1 67 67 LYS HG2 H 1 1.618 0.000 . . . . . . . . . . 6649 1 606 . 1 1 67 67 LYS HG3 H 1 1.691 0.000 . . . . . . . . . . 6649 1 607 . 1 1 67 67 LYS N N 15 121.696 0.000 . . . . . . . . . . 6649 1 608 . 1 1 68 68 ASN CA C 13 55.623 0.000 . . . . . . . . . . 6649 1 609 . 1 1 68 68 ASN CB C 13 38.217 0.000 . . . . . . . . . . 6649 1 610 . 1 1 68 68 ASN H H 1 8.046 0.000 . . . . . . . . . . 6649 1 611 . 1 1 68 68 ASN HA H 1 4.493 0.000 . . . . . . . . . . 6649 1 612 . 1 1 68 68 ASN HB2 H 1 2.879 0.000 . . . . . . . . . . 6649 1 613 . 1 1 68 68 ASN HB3 H 1 2.946 0.000 . . . . . . . . . . 6649 1 614 . 1 1 68 68 ASN N N 15 119.798 0.000 . . . . . . . . . . 6649 1 615 . 1 1 69 69 ALA CA C 13 52.288 0.000 . . . . . . . . . . 6649 1 616 . 1 1 69 69 ALA CB C 13 19.405 0.000 . . . . . . . . . . 6649 1 617 . 1 1 69 69 ALA H H 1 7.514 0.000 . . . . . . . . . . 6649 1 618 . 1 1 69 69 ALA HA H 1 4.493 0.000 . . . . . . . . . . 6649 1 619 . 1 1 69 69 ALA HB1 H 1 1.828 0.000 . . . . . . . . . . 6649 1 620 . 1 1 69 69 ALA HB2 H 1 1.828 0.000 . . . . . . . . . . 6649 1 621 . 1 1 69 69 ALA HB3 H 1 1.828 0.000 . . . . . . . . . . 6649 1 622 . 1 1 69 69 ALA N N 15 120.206 0.000 . . . . . . . . . . 6649 1 623 . 1 1 70 70 GLY CA C 13 44.892 0.000 . . . . . . . . . . 6649 1 624 . 1 1 70 70 GLY H H 1 7.647 0.000 . . . . . . . . . . 6649 1 625 . 1 1 70 70 GLY HA2 H 1 3.946 0.000 . . . . . . . . . . 6649 1 626 . 1 1 70 70 GLY HA3 H 1 3.557 0.000 . . . . . . . . . . 6649 1 627 . 1 1 70 70 GLY N N 15 104.938 0.000 . . . . . . . . . . 6649 1 628 . 1 1 71 71 PHE CA C 13 57.284 0.000 . . . . . . . . . . 6649 1 629 . 1 1 71 71 PHE CB C 13 40.387 0.000 . . . . . . . . . . 6649 1 630 . 1 1 71 71 PHE H H 1 8.002 0.000 . . . . . . . . . . 6649 1 631 . 1 1 71 71 PHE HA H 1 4.699 0.000 . . . . . . . . . . 6649 1 632 . 1 1 71 71 PHE HB2 H 1 2.937 0.000 . . . . . . . . . . 6649 1 633 . 1 1 71 71 PHE HB3 H 1 2.244 0.000 . . . . . . . . . . 6649 1 634 . 1 1 71 71 PHE N N 15 118.922 0.000 . . . . . . . . . . 6649 1 635 . 1 1 72 72 ASP CA C 13 52.630 0.000 . . . . . . . . . . 6649 1 636 . 1 1 72 72 ASP CB C 13 39.762 0.000 . . . . . . . . . . 6649 1 637 . 1 1 72 72 ASP H H 1 9.672 0.000 . . . . . . . . . . 6649 1 638 . 1 1 72 72 ASP HA H 1 4.699 0.000 . . . . . . . . . . 6649 1 639 . 1 1 72 72 ASP HB2 H 1 2.742 0.000 . . . . . . . . . . 6649 1 640 . 1 1 72 72 ASP HB3 H 1 2.487 0.000 . . . . . . . . . . 6649 1 641 . 1 1 72 72 ASP N N 15 125.237 0.000 . . . . . . . . . . 6649 1 642 . 1 1 73 73 ALA CA C 13 51.501 0.000 . . . . . . . . . . 6649 1 643 . 1 1 73 73 ALA CB C 13 21.567 0.000 . . . . . . . . . . 6649 1 644 . 1 1 73 73 ALA H H 1 7.005 0.000 . . . . . . . . . . 6649 1 645 . 1 1 73 73 ALA HA H 1 4.711 0.000 . . . . . . . . . . 6649 1 646 . 1 1 73 73 ALA HB1 H 1 1.065 0.000 . . . . . . . . . . 6649 1 647 . 1 1 73 73 ALA HB2 H 1 1.065 0.000 . . . . . . . . . . 6649 1 648 . 1 1 73 73 ALA HB3 H 1 1.065 0.000 . . . . . . . . . . 6649 1 649 . 1 1 73 73 ALA N N 15 121.889 0.000 . . . . . . . . . . 6649 1 650 . 1 1 74 74 ILE CA C 13 59.579 0.000 . . . . . . . . . . 6649 1 651 . 1 1 74 74 ILE CB C 13 42.058 0.000 . . . . . . . . . . 6649 1 652 . 1 1 74 74 ILE CD1 C 13 13.739 0.000 . . . . . . . . . . 6649 1 653 . 1 1 74 74 ILE CG1 C 13 26.264 0.000 . . . . . . . . . . 6649 1 654 . 1 1 74 74 ILE CG2 C 13 17.130 0.000 . . . . . . . . . . 6649 1 655 . 1 1 74 74 ILE H H 1 8.843 0.000 . . . . . . . . . . 6649 1 656 . 1 1 74 74 ILE HA H 1 4.493 0.000 . . . . . . . . . . 6649 1 657 . 1 1 74 74 ILE HB H 1 1.721 0.000 . . . . . . . . . . 6649 1 658 . 1 1 74 74 ILE HG12 H 1 1.284 0.000 . . . . . . . . . . 6649 1 659 . 1 1 74 74 ILE HG13 H 1 1.053 0.000 . . . . . . . . . . 6649 1 660 . 1 1 74 74 ILE HD11 H 1 0.713 0.000 . . . . . . . . . . 6649 1 661 . 1 1 74 74 ILE HD12 H 1 0.713 0.000 . . . . . . . . . . 6649 1 662 . 1 1 74 74 ILE HD13 H 1 0.713 0.000 . . . . . . . . . . 6649 1 663 . 1 1 74 74 ILE HG21 H 1 0.798 0.000 . . . . . . . . . . 6649 1 664 . 1 1 74 74 ILE HG22 H 1 0.798 0.000 . . . . . . . . . . 6649 1 665 . 1 1 74 74 ILE HG23 H 1 0.798 0.000 . . . . . . . . . . 6649 1 666 . 1 1 74 74 ILE N N 15 120.081 0.000 . . . . . . . . . . 6649 1 667 . 1 1 75 75 VAL CA C 13 61.576 0.000 . . . . . . . . . . 6649 1 668 . 1 1 75 75 VAL CB C 13 32.611 0.000 . . . . . . . . . . 6649 1 669 . 1 1 75 75 VAL CG1 C 13 22.927 0.000 . . . . . . . . . . 6649 1 670 . 1 1 75 75 VAL CG2 C 13 21.998 0.000 . . . . . . . . . . 6649 1 671 . 1 1 75 75 VAL H H 1 8.306 0.000 . . . . . . . . . . 6649 1 672 . 1 1 75 75 VAL HA H 1 4.979 0.000 . . . . . . . . . . 6649 1 673 . 1 1 75 75 VAL HB H 1 1.904 0.000 . . . . . . . . . . 6649 1 674 . 1 1 75 75 VAL HG11 H 1 0.883 0.000 . . . . . . . . . . 6649 1 675 . 1 1 75 75 VAL HG12 H 1 0.883 0.000 . . . . . . . . . . 6649 1 676 . 1 1 75 75 VAL HG13 H 1 0.883 0.000 . . . . . . . . . . 6649 1 677 . 1 1 75 75 VAL HG21 H 1 0.876 0.000 . . . . . . . . . . 6649 1 678 . 1 1 75 75 VAL HG22 H 1 0.876 0.000 . . . . . . . . . . 6649 1 679 . 1 1 75 75 VAL HG23 H 1 0.876 0.000 . . . . . . . . . . 6649 1 680 . 1 1 75 75 VAL N N 15 123.799 0.000 . . . . . . . . . . 6649 1 681 . 1 1 76 76 ILE CA C 13 59.101 0.000 . . . . . . . . . . 6649 1 682 . 1 1 76 76 ILE CB C 13 42.079 0.000 . . . . . . . . . . 6649 1 683 . 1 1 76 76 ILE CD1 C 13 13.685 0.000 . . . . . . . . . . 6649 1 684 . 1 1 76 76 ILE CG1 C 13 26.921 0.000 . . . . . . . . . . 6649 1 685 . 1 1 76 76 ILE CG2 C 13 17.732 0.000 . . . . . . . . . . 6649 1 686 . 1 1 76 76 ILE H H 1 9.051 0.000 . . . . . . . . . . 6649 1 687 . 1 1 76 76 ILE HA H 1 4.493 0.000 . . . . . . . . . . 6649 1 688 . 1 1 76 76 ILE HB H 1 1.612 0.000 . . . . . . . . . . 6649 1 689 . 1 1 76 76 ILE HG12 H 1 1.296 0.000 . . . . . . . . . . 6649 1 690 . 1 1 76 76 ILE HG13 H 1 0.919 0.000 . . . . . . . . . . 6649 1 691 . 1 1 76 76 ILE HD11 H 1 0.664 0.000 . . . . . . . . . . 6649 1 692 . 1 1 76 76 ILE HD12 H 1 0.664 0.000 . . . . . . . . . . 6649 1 693 . 1 1 76 76 ILE HD13 H 1 0.664 0.000 . . . . . . . . . . 6649 1 694 . 1 1 76 76 ILE HG21 H 1 0.749 0.000 . . . . . . . . . . 6649 1 695 . 1 1 76 76 ILE HG22 H 1 0.749 0.000 . . . . . . . . . . 6649 1 696 . 1 1 76 76 ILE HG23 H 1 0.749 0.000 . . . . . . . . . . 6649 1 697 . 1 1 76 76 ILE N N 15 126.573 0.000 . . . . . . . . . . 6649 1 698 . 1 1 77 77 LEU CA C 13 54.141 0.000 . . . . . . . . . . 6649 1 699 . 1 1 77 77 LEU CB C 13 41.980 0.000 . . . . . . . . . . 6649 1 700 . 1 1 77 77 LEU CD1 C 13 21.341 0.000 . . . . . . . . . . 6649 1 701 . 1 1 77 77 LEU CD2 C 13 25.170 0.000 . . . . . . . . . . 6649 1 702 . 1 1 77 77 LEU CG C 13 26.647 0.000 . . . . . . . . . . 6649 1 703 . 1 1 77 77 LEU H H 1 8.388 0.000 . . . . . . . . . . 6649 1 704 . 1 1 77 77 LEU HA H 1 4.520 0.000 . . . . . . . . . . 6649 1 705 . 1 1 77 77 LEU HB2 H 1 1.588 0.000 . . . . . . . . . . 6649 1 706 . 1 1 77 77 LEU HB3 H 1 1.089 0.000 . . . . . . . . . . 6649 1 707 . 1 1 77 77 LEU HG H 1 1.041 0.000 . . . . . . . . . . 6649 1 708 . 1 1 77 77 LEU HD11 H 1 -0.053 0.000 . . . . . . . . . . 6649 1 709 . 1 1 77 77 LEU HD12 H 1 -0.053 0.000 . . . . . . . . . . 6649 1 710 . 1 1 77 77 LEU HD13 H 1 -0.053 0.000 . . . . . . . . . . 6649 1 711 . 1 1 77 77 LEU HD21 H 1 0.573 0.000 . . . . . . . . . . 6649 1 712 . 1 1 77 77 LEU HD22 H 1 0.573 0.000 . . . . . . . . . . 6649 1 713 . 1 1 77 77 LEU HD23 H 1 0.573 0.000 . . . . . . . . . . 6649 1 714 . 1 1 77 77 LEU N N 15 127.665 0.000 . . . . . . . . . . 6649 1 715 . 1 1 78 78 GLU CA C 13 55.615 0.000 . . . . . . . . . . 6649 1 716 . 1 1 78 78 GLU CB C 13 32.347 0.000 . . . . . . . . . . 6649 1 717 . 1 1 78 78 GLU CG C 13 37.012 0.000 . . . . . . . . . . 6649 1 718 . 1 1 78 78 GLU H H 1 8.764 0.000 . . . . . . . . . . 6649 1 719 . 1 1 78 78 GLU HA H 1 4.477 0.000 . . . . . . . . . . 6649 1 720 . 1 1 78 78 GLU HB2 H 1 1.758 0.000 . . . . . . . . . . 6649 1 721 . 1 1 78 78 GLU HB3 H 1 1.970 0.000 . . . . . . . . . . 6649 1 722 . 1 1 78 78 GLU HG2 H 1 2.071 0.000 . . . . . . . . . . 6649 1 723 . 1 1 78 78 GLU HG3 H 1 2.144 0.000 . . . . . . . . . . 6649 1 724 . 1 1 78 78 GLU N N 15 127.804 0.000 . . . . . . . . . . 6649 1 725 . 1 1 79 79 SER CA C 13 60.204 0.000 . . . . . . . . . . 6649 1 726 . 1 1 79 79 SER CB C 13 64.870 0.000 . . . . . . . . . . 6649 1 727 . 1 1 79 79 SER H H 1 8.067 0.000 . . . . . . . . . . 6649 1 728 . 1 1 79 79 SER N N 15 124.112 0.000 . . . . . . . . . . 6649 1 stop_ save_