data_5242 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5242 _Entry.Title ; Solution Structure of the Prohormone Convertase 1 (PC1) Pro-Domain From Mus Musculus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-12-20 _Entry.Accession_date 2001-12-21 _Entry.Last_release_date 2002-09-10 _Entry.Original_release_date 2002-09-10 _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 Michael Tangrea . A. . 5242 2 Philip Bryan . N. . 5242 3 John Orban . . . 5242 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5242 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 5242 '15N chemical shifts' 76 5242 '1H chemical shifts' 456 5242 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-09-10 2001-12-20 original author . 5242 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1KN6 'BMRB Entry Tracking System' 5242 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5242 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22090785 _Citation.DOI . _Citation.PubMed_ID 12095256 _Citation.Full_citation . _Citation.Title 'Solution Structure of the Pro-hormone Convertase 1 Pro-domain From Mus musculus' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 320 _Citation.Journal_issue 4 _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 801 _Citation.Page_last 812 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Tangrea . A. . 5242 1 2 Philip Bryan . N. . 5242 1 3 Nese Sari . . . 5242 1 4 John Orban . . . 5242 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID pro-domain 5242 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PC1_pro-domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PC1_pro-domain _Assembly.Entry_ID 5242 _Assembly.ID 1 _Assembly.Name 'prohormone convertase 1 pro-domain' _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 3.4.21.93 _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 5242 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 'PC1 pro-domain' 1 $PC1_pro-domain . . . native . . . . . 5242 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 1KN6 . . . . . . 5242 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PC1 pro-domain' abbreviation 5242 1 'prohormone convertase 1 pro-domain' system 5242 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'protease inhibitor' 5242 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PC1_pro-domain _Entity.Sf_category entity _Entity.Sf_framecode PC1_pro-domain _Entity.Entry_ID 5242 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PC1 pro-domain' _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 ; MHHHHHHKRQFVNEWAAEIP GGQEAASAIAEELGYDLLGQ IGSLENHYLFKHKSHPRRSR RSALHITKRLSDDDRVTWAE QQYEKERSKR ; _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 90 _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 10654 _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 1KN6 . "Solution Structure Of The Mouse Prohormone Convertase 1 Pro- Domain" . . . . . 100.00 90 100.00 100.00 3.37e-58 . . . . 5242 1 2 no DBJ BAC31639 . "unnamed protein product [Mus musculus]" . . . . . 92.22 247 100.00 100.00 4.46e-51 . . . . 5242 1 3 no EMBL CAA40368 . "serine protease AtT-1 [Mus musculus]" . . . . . 92.22 753 100.00 100.00 2.05e-48 . . . . 5242 1 4 no EMBL CCD42043 . "proprotein convertase subtilisin/kexin type 1, partial [Sus scrofa]" . . . . . 92.22 731 97.59 97.59 6.34e-47 . . . . 5242 1 5 no GB AAA39732 . "prohormone cleavage enzyme [Mus musculus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 6 no GB AAA39894 . "convertase 1 [Mus musculus domesticus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 7 no GB AAA39896 . "propeptide processing protease [Mus cookii]" . . . . . 92.22 753 100.00 100.00 2.03e-48 . . . . 5242 1 8 no GB AAA85577 . "prohormone convertase precursor [Sus scrofa]" . . . . . 92.22 753 97.59 97.59 8.97e-47 . . . . 5242 1 9 no GB AAI08983 . "Proprotein convertase subtilisin/kexin type 1 [Mus musculus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 10 no PRF 2011198A . "pro-hormone convertase PC1" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 11 no REF NP_038656 . "neuroendocrine convertase 1 precursor [Mus musculus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 12 no REF NP_999203 . "neuroendocrine convertase 1 precursor [Sus scrofa]" . . . . . 92.22 753 97.59 97.59 8.97e-47 . . . . 5242 1 13 no REF XP_006517216 . "PREDICTED: neuroendocrine convertase 1 isoform X1 [Mus musculus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 14 no REF XP_006517217 . "PREDICTED: neuroendocrine convertase 1 isoform X2 [Mus musculus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 15 no REF XP_006517218 . "PREDICTED: neuroendocrine convertase 1 isoform X3 [Mus musculus]" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 16 no SP P63239 . "RecName: Full=Neuroendocrine convertase 1; Short=NEC 1; AltName: Full=Furin homolog; AltName: Full=PC3; AltName: Full=Prohormon" . . . . . 92.22 753 100.00 100.00 1.94e-48 . . . . 5242 1 17 no SP P63240 . "RecName: Full=Neuroendocrine convertase 1; Short=NEC 1; AltName: Full=Furin homolog; AltName: Full=PC3; AltName: Full=Prohormon" . . . . . 92.22 753 100.00 100.00 2.03e-48 . . . . 5242 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PC1 pro-domain' common 5242 1 proPC1 abbreviation 5242 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 -7 MET . 5242 1 2 -6 HIS . 5242 1 3 -5 HIS . 5242 1 4 -4 HIS . 5242 1 5 -3 HIS . 5242 1 6 -2 HIS . 5242 1 7 -1 HIS . 5242 1 8 1 LYS . 5242 1 9 2 ARG . 5242 1 10 3 GLN . 5242 1 11 4 PHE . 5242 1 12 5 VAL . 5242 1 13 6 ASN . 5242 1 14 7 GLU . 5242 1 15 8 TRP . 5242 1 16 9 ALA . 5242 1 17 10 ALA . 5242 1 18 11 GLU . 5242 1 19 12 ILE . 5242 1 20 13 PRO . 5242 1 21 14 GLY . 5242 1 22 15 GLY . 5242 1 23 16 GLN . 5242 1 24 17 GLU . 5242 1 25 18 ALA . 5242 1 26 19 ALA . 5242 1 27 20 SER . 5242 1 28 21 ALA . 5242 1 29 22 ILE . 5242 1 30 23 ALA . 5242 1 31 24 GLU . 5242 1 32 25 GLU . 5242 1 33 26 LEU . 5242 1 34 27 GLY . 5242 1 35 28 TYR . 5242 1 36 29 ASP . 5242 1 37 30 LEU . 5242 1 38 31 LEU . 5242 1 39 32 GLY . 5242 1 40 33 GLN . 5242 1 41 34 ILE . 5242 1 42 35 GLY . 5242 1 43 36 SER . 5242 1 44 37 LEU . 5242 1 45 38 GLU . 5242 1 46 39 ASN . 5242 1 47 40 HIS . 5242 1 48 41 TYR . 5242 1 49 42 LEU . 5242 1 50 43 PHE . 5242 1 51 44 LYS . 5242 1 52 45 HIS . 5242 1 53 46 LYS . 5242 1 54 47 SER . 5242 1 55 48 HIS . 5242 1 56 49 PRO . 5242 1 57 50 ARG . 5242 1 58 51 ARG . 5242 1 59 52 SER . 5242 1 60 53 ARG . 5242 1 61 54 ARG . 5242 1 62 55 SER . 5242 1 63 56 ALA . 5242 1 64 57 LEU . 5242 1 65 58 HIS . 5242 1 66 59 ILE . 5242 1 67 60 THR . 5242 1 68 61 LYS . 5242 1 69 62 ARG . 5242 1 70 63 LEU . 5242 1 71 64 SER . 5242 1 72 65 ASP . 5242 1 73 66 ASP . 5242 1 74 67 ASP . 5242 1 75 68 ARG . 5242 1 76 69 VAL . 5242 1 77 70 THR . 5242 1 78 71 TRP . 5242 1 79 72 ALA . 5242 1 80 73 GLU . 5242 1 81 74 GLN . 5242 1 82 75 GLN . 5242 1 83 76 TYR . 5242 1 84 77 GLU . 5242 1 85 78 LYS . 5242 1 86 79 GLU . 5242 1 87 80 ARG . 5242 1 88 81 SER . 5242 1 89 82 LYS . 5242 1 90 83 ARG . 5242 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 5242 1 . HIS 2 2 5242 1 . HIS 3 3 5242 1 . HIS 4 4 5242 1 . HIS 5 5 5242 1 . HIS 6 6 5242 1 . HIS 7 7 5242 1 . LYS 8 8 5242 1 . ARG 9 9 5242 1 . GLN 10 10 5242 1 . PHE 11 11 5242 1 . VAL 12 12 5242 1 . ASN 13 13 5242 1 . GLU 14 14 5242 1 . TRP 15 15 5242 1 . ALA 16 16 5242 1 . ALA 17 17 5242 1 . GLU 18 18 5242 1 . ILE 19 19 5242 1 . PRO 20 20 5242 1 . GLY 21 21 5242 1 . GLY 22 22 5242 1 . GLN 23 23 5242 1 . GLU 24 24 5242 1 . ALA 25 25 5242 1 . ALA 26 26 5242 1 . SER 27 27 5242 1 . ALA 28 28 5242 1 . ILE 29 29 5242 1 . ALA 30 30 5242 1 . GLU 31 31 5242 1 . GLU 32 32 5242 1 . LEU 33 33 5242 1 . GLY 34 34 5242 1 . TYR 35 35 5242 1 . ASP 36 36 5242 1 . LEU 37 37 5242 1 . LEU 38 38 5242 1 . GLY 39 39 5242 1 . GLN 40 40 5242 1 . ILE 41 41 5242 1 . GLY 42 42 5242 1 . SER 43 43 5242 1 . LEU 44 44 5242 1 . GLU 45 45 5242 1 . ASN 46 46 5242 1 . HIS 47 47 5242 1 . TYR 48 48 5242 1 . LEU 49 49 5242 1 . PHE 50 50 5242 1 . LYS 51 51 5242 1 . HIS 52 52 5242 1 . LYS 53 53 5242 1 . SER 54 54 5242 1 . HIS 55 55 5242 1 . PRO 56 56 5242 1 . ARG 57 57 5242 1 . ARG 58 58 5242 1 . SER 59 59 5242 1 . ARG 60 60 5242 1 . ARG 61 61 5242 1 . SER 62 62 5242 1 . ALA 63 63 5242 1 . LEU 64 64 5242 1 . HIS 65 65 5242 1 . ILE 66 66 5242 1 . THR 67 67 5242 1 . LYS 68 68 5242 1 . ARG 69 69 5242 1 . LEU 70 70 5242 1 . SER 71 71 5242 1 . ASP 72 72 5242 1 . ASP 73 73 5242 1 . ASP 74 74 5242 1 . ARG 75 75 5242 1 . VAL 76 76 5242 1 . THR 77 77 5242 1 . TRP 78 78 5242 1 . ALA 79 79 5242 1 . GLU 80 80 5242 1 . GLN 81 81 5242 1 . GLN 82 82 5242 1 . TYR 83 83 5242 1 . GLU 84 84 5242 1 . LYS 85 85 5242 1 . GLU 86 86 5242 1 . ARG 87 87 5242 1 . SER 88 88 5242 1 . LYS 89 89 5242 1 . ARG 90 90 5242 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 5242 _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 $PC1_pro-domain . 10090 . . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5242 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 5242 _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 $PC1_pro-domain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . '6 residue non-cleavable His tag at N-terminus.' . . 5242 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5242 _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 'PC1 pro-domain' '[U-13C; U-15N]' . . 1 $PC1_pro-domain . . 2.0 . . mM . . . . 5242 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5242 _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 0.2 n/a 5242 1 temperature 298 1 K 5242 1 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 5242 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 5242 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5242 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 5242 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5242 1 2 '1H-13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5242 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5242 1 4 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5242 1 5 HBHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5242 1 6 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5242 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 5242 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5242 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5242 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5242 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCACONH _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 5242 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HBHA _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 5242 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '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_ #################### # 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 5242 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5242 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5242 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5242 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 5242 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5242 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 9 9 ARG CA C 13 56.734 0.000 . 1 . . . . . . . . 5242 1 2 . 1 1 9 9 ARG CB C 13 32.171 0.054 . 1 . . . . . . . . 5242 1 3 . 1 1 9 9 ARG C C 13 175.37 0.000 . 1 . . . . . . . . 5242 1 4 . 1 1 9 9 ARG HA H 1 4.227 0.015 . 1 . . . . . . . . 5242 1 5 . 1 1 9 9 ARG HB2 H 1 1.312 0.018 . 1 . . . . . . . . 5242 1 6 . 1 1 9 9 ARG HB3 H 1 1.258 0.024 . 1 . . . . . . . . 5242 1 7 . 1 1 9 9 ARG HG2 H 1 1.064 0.016 . 1 . . . . . . . . 5242 1 8 . 1 1 9 9 ARG H H 1 8.213 0.010 . 1 . . . . . . . . 5242 1 9 . 1 1 9 9 ARG N N 15 121.856 0.028 . 1 . . . . . . . . 5242 1 10 . 1 1 10 10 GLN CA C 13 55.669 0.000 . 1 . . . . . . . . 5242 1 11 . 1 1 10 10 GLN CB C 13 30.601 0.000 . 1 . . . . . . . . 5242 1 12 . 1 1 10 10 GLN C C 13 175.09 0.000 . 1 . . . . . . . . 5242 1 13 . 1 1 10 10 GLN HA H 1 4.453 0.002 . 1 . . . . . . . . 5242 1 14 . 1 1 10 10 GLN HB2 H 1 2.025 0.000 . 1 . . . . . . . . 5242 1 15 . 1 1 10 10 GLN HB3 H 1 2.007 0.013 . 1 . . . . . . . . 5242 1 16 . 1 1 10 10 GLN H H 1 8.595 0.010 . 1 . . . . . . . . 5242 1 17 . 1 1 10 10 GLN N N 15 121.080 0.089 . 1 . . . . . . . . 5242 1 18 . 1 1 11 11 PHE CA C 13 59.955 0.058 . 1 . . . . . . . . 5242 1 19 . 1 1 11 11 PHE CB C 13 40.968 0.000 . 1 . . . . . . . . 5242 1 20 . 1 1 11 11 PHE C C 13 177.06 0.000 . 1 . . . . . . . . 5242 1 21 . 1 1 11 11 PHE HA H 1 4.469 0.023 . 1 . . . . . . . . 5242 1 22 . 1 1 11 11 PHE HB2 H 1 2.025 0.000 . 1 . . . . . . . . 5242 1 23 . 1 1 11 11 PHE HD1 H 1 6.763 0.014 . 1 . . . . . . . . 5242 1 24 . 1 1 11 11 PHE HE1 H 1 7.141 0.011 . 1 . . . . . . . . 5242 1 25 . 1 1 11 11 PHE H H 1 8.924 0.016 . 1 . . . . . . . . 5242 1 26 . 1 1 11 11 PHE N N 15 121.542 0.248 . 1 . . . . . . . . 5242 1 27 . 1 1 12 12 VAL CA C 13 59.307 0.062 . 1 . . . . . . . . 5242 1 28 . 1 1 12 12 VAL CB C 13 35.840 0.291 . 1 . . . . . . . . 5242 1 29 . 1 1 12 12 VAL CG1 C 13 22.200 0.216 . 1 . . . . . . . . 5242 1 30 . 1 1 12 12 VAL CG2 C 13 20.702 0.021 . 1 . . . . . . . . 5242 1 31 . 1 1 12 12 VAL C C 13 176.92 0.000 . 1 . . . . . . . . 5242 1 32 . 1 1 12 12 VAL HA H 1 5.529 0.013 . 1 . . . . . . . . 5242 1 33 . 1 1 12 12 VAL HB H 1 2.036 0.022 . 1 . . . . . . . . 5242 1 34 . 1 1 12 12 VAL HG11 H 1 0.938 0.025 . 1 . . . . . . . . 5242 1 35 . 1 1 12 12 VAL HG12 H 1 0.938 0.025 . 1 . . . . . . . . 5242 1 36 . 1 1 12 12 VAL HG13 H 1 0.938 0.025 . 1 . . . . . . . . 5242 1 37 . 1 1 12 12 VAL HG21 H 1 0.693 0.020 . 1 . . . . . . . . 5242 1 38 . 1 1 12 12 VAL HG22 H 1 0.693 0.020 . 1 . . . . . . . . 5242 1 39 . 1 1 12 12 VAL HG23 H 1 0.693 0.020 . 1 . . . . . . . . 5242 1 40 . 1 1 12 12 VAL H H 1 8.433 0.008 . 1 . . . . . . . . 5242 1 41 . 1 1 12 12 VAL N N 15 117.948 0.220 . 1 . . . . . . . . 5242 1 42 . 1 1 13 13 ASN CA C 13 53.715 0.015 . 1 . . . . . . . . 5242 1 43 . 1 1 13 13 ASN CB C 13 36.844 0.349 . 1 . . . . . . . . 5242 1 44 . 1 1 13 13 ASN C C 13 175.09 0.000 . 1 . . . . . . . . 5242 1 45 . 1 1 13 13 ASN HA H 1 4.635 0.014 . 1 . . . . . . . . 5242 1 46 . 1 1 13 13 ASN HB2 H 1 3.215 0.022 . 1 . . . . . . . . 5242 1 47 . 1 1 13 13 ASN HB3 H 1 3.365 0.056 . 1 . . . . . . . . 5242 1 48 . 1 1 13 13 ASN H H 1 8.074 0.013 . 1 . . . . . . . . 5242 1 49 . 1 1 13 13 ASN N N 15 123.781 0.336 . 1 . . . . . . . . 5242 1 50 . 1 1 14 14 GLU CA C 13 54.895 0.050 . 1 . . . . . . . . 5242 1 51 . 1 1 14 14 GLU CB C 13 33.706 0.000 . 1 . . . . . . . . 5242 1 52 . 1 1 14 14 GLU C C 13 174.10 0.000 . 1 . . . . . . . . 5242 1 53 . 1 1 14 14 GLU HA H 1 5.785 0.024 . 1 . . . . . . . . 5242 1 54 . 1 1 14 14 GLU HB2 H 1 2.163 0.006 . 1 . . . . . . . . 5242 1 55 . 1 1 14 14 GLU HB3 H 1 2.109 0.024 . 1 . . . . . . . . 5242 1 56 . 1 1 14 14 GLU H H 1 7.440 0.007 . 1 . . . . . . . . 5242 1 57 . 1 1 14 14 GLU N N 15 116.238 0.070 . 1 . . . . . . . . 5242 1 58 . 1 1 15 15 TRP CA C 13 58.891 0.000 . 1 . . . . . . . . 5242 1 59 . 1 1 15 15 TRP CB C 13 36.288 0.173 . 1 . . . . . . . . 5242 1 60 . 1 1 15 15 TRP C C 13 174.39 0.000 . 1 . . . . . . . . 5242 1 61 . 1 1 15 15 TRP HA H 1 4.961 0.017 . 1 . . . . . . . . 5242 1 62 . 1 1 15 15 TRP HB2 H 1 2.842 0.028 . 1 . . . . . . . . 5242 1 63 . 1 1 15 15 TRP HB3 H 1 2.630 0.025 . 1 . . . . . . . . 5242 1 64 . 1 1 15 15 TRP HD1 H 1 6.505 0.017 . 1 . . . . . . . . 5242 1 65 . 1 1 15 15 TRP HE1 H 1 10.746 0.022 . 1 . . . . . . . . 5242 1 66 . 1 1 15 15 TRP HE3 H 1 7.457 0.008 . 1 . . . . . . . . 5242 1 67 . 1 1 15 15 TRP HH2 H 1 6.624 0.018 . 1 . . . . . . . . 5242 1 68 . 1 1 15 15 TRP H H 1 9.672 0.018 . 1 . . . . . . . . 5242 1 69 . 1 1 15 15 TRP HZ2 H 1 7.147 0.006 . 1 . . . . . . . . 5242 1 70 . 1 1 15 15 TRP HZ3 H 1 6.253 0.085 . 1 . . . . . . . . 5242 1 71 . 1 1 15 15 TRP N N 15 123.593 0.099 . 1 . . . . . . . . 5242 1 72 . 1 1 16 16 ALA CA C 13 50.554 0.094 . 1 . . . . . . . . 5242 1 73 . 1 1 16 16 ALA CB C 13 23.069 0.016 . 1 . . . . . . . . 5242 1 74 . 1 1 16 16 ALA C C 13 176.35 0.000 . 1 . . . . . . . . 5242 1 75 . 1 1 16 16 ALA HA H 1 5.597 0.017 . 1 . . . . . . . . 5242 1 76 . 1 1 16 16 ALA HB1 H 1 1.450 0.026 . 1 . . . . . . . . 5242 1 77 . 1 1 16 16 ALA HB2 H 1 1.450 0.026 . 1 . . . . . . . . 5242 1 78 . 1 1 16 16 ALA HB3 H 1 1.450 0.026 . 1 . . . . . . . . 5242 1 79 . 1 1 16 16 ALA H H 1 8.551 0.017 . 1 . . . . . . . . 5242 1 80 . 1 1 16 16 ALA N N 15 124.451 0.078 . 1 . . . . . . . . 5242 1 81 . 1 1 17 17 ALA CA C 13 51.797 0.068 . 1 . . . . . . . . 5242 1 82 . 1 1 17 17 ALA CB C 13 23.818 0.440 . 1 . . . . . . . . 5242 1 83 . 1 1 17 17 ALA C C 13 176.92 0.000 . 1 . . . . . . . . 5242 1 84 . 1 1 17 17 ALA HA H 1 4.926 0.026 . 1 . . . . . . . . 5242 1 85 . 1 1 17 17 ALA HB1 H 1 1.271 0.046 . 1 . . . . . . . . 5242 1 86 . 1 1 17 17 ALA HB2 H 1 1.271 0.046 . 1 . . . . . . . . 5242 1 87 . 1 1 17 17 ALA HB3 H 1 1.271 0.046 . 1 . . . . . . . . 5242 1 88 . 1 1 17 17 ALA H H 1 9.097 0.024 . 1 . . . . . . . . 5242 1 89 . 1 1 17 17 ALA N N 15 120.331 0.064 . 1 . . . . . . . . 5242 1 90 . 1 1 18 18 GLU CA C 13 55.618 0.000 . 1 . . . . . . . . 5242 1 91 . 1 1 18 18 GLU CB C 13 31.830 0.000 . 1 . . . . . . . . 5242 1 92 . 1 1 18 18 GLU C C 13 174.67 0.000 . 1 . . . . . . . . 5242 1 93 . 1 1 18 18 GLU HA H 1 4.806 0.017 . 1 . . . . . . . . 5242 1 94 . 1 1 18 18 GLU HB2 H 1 1.767 0.000 . 1 . . . . . . . . 5242 1 95 . 1 1 18 18 GLU HB3 H 1 1.789 0.018 . 1 . . . . . . . . 5242 1 96 . 1 1 18 18 GLU H H 1 7.856 0.019 . 1 . . . . . . . . 5242 1 97 . 1 1 18 18 GLU N N 15 123.045 0.112 . 1 . . . . . . . . 5242 1 98 . 1 1 19 19 ILE CA C 13 57.814 0.123 . 1 . . . . . . . . 5242 1 99 . 1 1 19 19 ILE CB C 13 40.321 0.313 . 1 . . . . . . . . 5242 1 100 . 1 1 19 19 ILE CD1 C 13 19.404 0.103 . 1 . . . . . . . . 5242 1 101 . 1 1 19 19 ILE CG1 C 13 18.700 0.000 . 1 . . . . . . . . 5242 1 102 . 1 1 19 19 ILE HA H 1 5.067 0.016 . 1 . . . . . . . . 5242 1 103 . 1 1 19 19 ILE HB H 1 2.107 0.024 . 1 . . . . . . . . 5242 1 104 . 1 1 19 19 ILE HD11 H 1 0.791 0.028 . 1 . . . . . . . . 5242 1 105 . 1 1 19 19 ILE HD12 H 1 0.791 0.028 . 1 . . . . . . . . 5242 1 106 . 1 1 19 19 ILE HD13 H 1 0.791 0.028 . 1 . . . . . . . . 5242 1 107 . 1 1 19 19 ILE HG12 H 1 1.444 0.014 . 1 . . . . . . . . 5242 1 108 . 1 1 19 19 ILE HG13 H 1 1.225 0.022 . 1 . . . . . . . . 5242 1 109 . 1 1 19 19 ILE HG21 H 1 0.818 0.001 . 1 . . . . . . . . 5242 1 110 . 1 1 19 19 ILE HG22 H 1 0.818 0.001 . 1 . . . . . . . . 5242 1 111 . 1 1 19 19 ILE HG23 H 1 0.818 0.001 . 1 . . . . . . . . 5242 1 112 . 1 1 19 19 ILE H H 1 8.740 0.011 . 1 . . . . . . . . 5242 1 113 . 1 1 19 19 ILE N N 15 127.736 0.236 . 1 . . . . . . . . 5242 1 114 . 1 1 20 20 PRO CA C 13 65.555 0.057 . 1 . . . . . . . . 5242 1 115 . 1 1 20 20 PRO CB C 13 32.477 0.000 . 1 . . . . . . . . 5242 1 116 . 1 1 20 20 PRO CD C 13 49.657 0.018 . 1 . . . . . . . . 5242 1 117 . 1 1 20 20 PRO C C 13 177.76 0.000 . 1 . . . . . . . . 5242 1 118 . 1 1 20 20 PRO HA H 1 4.299 0.025 . 1 . . . . . . . . 5242 1 119 . 1 1 20 20 PRO HB2 H 1 2.440 0.000 . 1 . . . . . . . . 5242 1 120 . 1 1 20 20 PRO HB3 H 1 1.881 0.010 . 1 . . . . . . . . 5242 1 121 . 1 1 20 20 PRO HD2 H 1 3.005 0.004 . 1 . . . . . . . . 5242 1 122 . 1 1 21 21 GLY CA C 13 46.029 0.201 . 1 . . . . . . . . 5242 1 123 . 1 1 21 21 GLY C C 13 175.09 0.000 . 1 . . . . . . . . 5242 1 124 . 1 1 21 21 GLY HA2 H 1 3.527 0.014 . 1 . . . . . . . . 5242 1 125 . 1 1 21 21 GLY HA3 H 1 4.074 0.016 . 1 . . . . . . . . 5242 1 126 . 1 1 21 21 GLY H H 1 9.446 0.010 . 1 . . . . . . . . 5242 1 127 . 1 1 21 21 GLY N N 15 105.360 0.395 . 1 . . . . . . . . 5242 1 128 . 1 1 22 22 GLY CA C 13 45.738 0.000 . 1 . . . . . . . . 5242 1 129 . 1 1 22 22 GLY C C 13 173.96 0.000 . 1 . . . . . . . . 5242 1 130 . 1 1 22 22 GLY HA2 H 1 4.294 0.012 . 1 . . . . . . . . 5242 1 131 . 1 1 22 22 GLY HA3 H 1 4.149 0.008 . 1 . . . . . . . . 5242 1 132 . 1 1 22 22 GLY H H 1 8.199 0.009 . 1 . . . . . . . . 5242 1 133 . 1 1 22 22 GLY N N 15 109.159 0.113 . 1 . . . . . . . . 5242 1 134 . 1 1 23 23 GLN CA C 13 60.267 0.038 . 1 . . . . . . . . 5242 1 135 . 1 1 23 23 GLN CB C 13 28.995 0.000 . 1 . . . . . . . . 5242 1 136 . 1 1 23 23 GLN CG C 13 34.994 0.000 . 1 . . . . . . . . 5242 1 137 . 1 1 23 23 GLN C C 13 178.04 0.000 . 1 . . . . . . . . 5242 1 138 . 1 1 23 23 GLN HA H 1 3.422 0.021 . 1 . . . . . . . . 5242 1 139 . 1 1 23 23 GLN HB2 H 1 2.230 0.081 . 1 . . . . . . . . 5242 1 140 . 1 1 23 23 GLN HB3 H 1 1.962 0.040 . 1 . . . . . . . . 5242 1 141 . 1 1 23 23 GLN HG2 H 1 2.403 0.026 . 1 . . . . . . . . 5242 1 142 . 1 1 23 23 GLN HG3 H 1 2.312 0.029 . 1 . . . . . . . . 5242 1 143 . 1 1 23 23 GLN H H 1 8.715 0.008 . 1 . . . . . . . . 5242 1 144 . 1 1 23 23 GLN N N 15 121.491 0.019 . 1 . . . . . . . . 5242 1 145 . 1 1 24 24 GLU CA C 13 60.274 0.035 . 1 . . . . . . . . 5242 1 146 . 1 1 24 24 GLU CB C 13 29.420 0.062 . 1 . . . . . . . . 5242 1 147 . 1 1 24 24 GLU CG C 13 37.552 0.213 . 1 . . . . . . . . 5242 1 148 . 1 1 24 24 GLU C C 13 179.45 0.000 . 1 . . . . . . . . 5242 1 149 . 1 1 24 24 GLU HA H 1 3.940 0.042 . 1 . . . . . . . . 5242 1 150 . 1 1 24 24 GLU HB2 H 1 2.017 0.025 . 1 . . . . . . . . 5242 1 151 . 1 1 24 24 GLU HB3 H 1 1.976 0.027 . 1 . . . . . . . . 5242 1 152 . 1 1 24 24 GLU HG2 H 1 2.268 0.010 . 1 . . . . . . . . 5242 1 153 . 1 1 24 24 GLU H H 1 9.052 0.012 . 1 . . . . . . . . 5242 1 154 . 1 1 24 24 GLU N N 15 118.242 0.117 . 1 . . . . . . . . 5242 1 155 . 1 1 25 25 ALA CA C 13 53.868 0.830 . 1 . . . . . . . . 5242 1 156 . 1 1 25 25 ALA CB C 13 19.504 0.838 . 1 . . . . . . . . 5242 1 157 . 1 1 25 25 ALA C C 13 178.32 0.000 . 1 . . . . . . . . 5242 1 158 . 1 1 25 25 ALA HA H 1 4.237 0.032 . 1 . . . . . . . . 5242 1 159 . 1 1 25 25 ALA HB1 H 1 1.343 0.022 . 1 . . . . . . . . 5242 1 160 . 1 1 25 25 ALA HB2 H 1 1.343 0.022 . 1 . . . . . . . . 5242 1 161 . 1 1 25 25 ALA HB3 H 1 1.343 0.022 . 1 . . . . . . . . 5242 1 162 . 1 1 25 25 ALA H H 1 6.743 0.012 . 1 . . . . . . . . 5242 1 163 . 1 1 25 25 ALA N N 15 122.209 0.229 . 1 . . . . . . . . 5242 1 164 . 1 1 26 26 ALA CA C 13 55.792 0.247 . 1 . . . . . . . . 5242 1 165 . 1 1 26 26 ALA CB C 13 18.440 0.367 . 1 . . . . . . . . 5242 1 166 . 1 1 26 26 ALA C C 13 178.89 0.000 . 1 . . . . . . . . 5242 1 167 . 1 1 26 26 ALA HA H 1 3.823 0.020 . 1 . . . . . . . . 5242 1 168 . 1 1 26 26 ALA HB1 H 1 0.563 0.025 . 1 . . . . . . . . 5242 1 169 . 1 1 26 26 ALA HB2 H 1 0.563 0.025 . 1 . . . . . . . . 5242 1 170 . 1 1 26 26 ALA HB3 H 1 0.563 0.025 . 1 . . . . . . . . 5242 1 171 . 1 1 26 26 ALA H H 1 8.130 0.012 . 1 . . . . . . . . 5242 1 172 . 1 1 26 26 ALA N N 15 120.405 0.193 . 1 . . . . . . . . 5242 1 173 . 1 1 27 27 SER CA C 13 62.458 0.004 . 1 . . . . . . . . 5242 1 174 . 1 1 27 27 SER CB C 13 63.552 0.000 . 1 . . . . . . . . 5242 1 175 . 1 1 27 27 SER C C 13 176.49 0.000 . 1 . . . . . . . . 5242 1 176 . 1 1 27 27 SER HA H 1 3.975 0.042 . 1 . . . . . . . . 5242 1 177 . 1 1 27 27 SER HB2 H 1 3.899 0.000 . 1 . . . . . . . . 5242 1 178 . 1 1 27 27 SER H H 1 8.351 0.020 . 1 . . . . . . . . 5242 1 179 . 1 1 27 27 SER N N 15 111.961 0.084 . 1 . . . . . . . . 5242 1 180 . 1 1 28 28 ALA CA C 13 55.674 0.045 . 1 . . . . . . . . 5242 1 181 . 1 1 28 28 ALA CB C 13 17.386 0.000 . 1 . . . . . . . . 5242 1 182 . 1 1 28 28 ALA C C 13 179.73 0.000 . 1 . . . . . . . . 5242 1 183 . 1 1 28 28 ALA HA H 1 4.192 0.024 . 1 . . . . . . . . 5242 1 184 . 1 1 28 28 ALA HB1 H 1 1.462 0.016 . 1 . . . . . . . . 5242 1 185 . 1 1 28 28 ALA HB2 H 1 1.462 0.016 . 1 . . . . . . . . 5242 1 186 . 1 1 28 28 ALA HB3 H 1 1.462 0.016 . 1 . . . . . . . . 5242 1 187 . 1 1 28 28 ALA H H 1 7.386 0.016 . 1 . . . . . . . . 5242 1 188 . 1 1 28 28 ALA N N 15 125.408 0.279 . 1 . . . . . . . . 5242 1 189 . 1 1 29 29 ILE CA C 13 65.868 0.404 . 1 . . . . . . . . 5242 1 190 . 1 1 29 29 ILE CB C 13 39.029 0.040 . 1 . . . . . . . . 5242 1 191 . 1 1 29 29 ILE CD1 C 13 18.270 0.134 . 1 . . . . . . . . 5242 1 192 . 1 1 29 29 ILE CG1 C 13 29.645 0.013 . 1 . . . . . . . . 5242 1 193 . 1 1 29 29 ILE CG2 C 13 25.902 0.018 . 1 . . . . . . . . 5242 1 194 . 1 1 29 29 ILE C C 13 177.48 0.000 . 1 . . . . . . . . 5242 1 195 . 1 1 29 29 ILE HA H 1 3.315 0.030 . 1 . . . . . . . . 5242 1 196 . 1 1 29 29 ILE HB H 1 1.660 0.005 . 1 . . . . . . . . 5242 1 197 . 1 1 29 29 ILE HD11 H 1 0.251 0.029 . 1 . . . . . . . . 5242 1 198 . 1 1 29 29 ILE HD12 H 1 0.251 0.029 . 1 . . . . . . . . 5242 1 199 . 1 1 29 29 ILE HD13 H 1 0.251 0.029 . 1 . . . . . . . . 5242 1 200 . 1 1 29 29 ILE HG12 H 1 1.460 0.009 . 1 . . . . . . . . 5242 1 201 . 1 1 29 29 ILE HG13 H 1 0.682 0.013 . 1 . . . . . . . . 5242 1 202 . 1 1 29 29 ILE HG21 H 1 0.767 0.018 . 1 . . . . . . . . 5242 1 203 . 1 1 29 29 ILE HG22 H 1 0.767 0.018 . 1 . . . . . . . . 5242 1 204 . 1 1 29 29 ILE HG23 H 1 0.767 0.018 . 1 . . . . . . . . 5242 1 205 . 1 1 29 29 ILE H H 1 8.254 0.015 . 1 . . . . . . . . 5242 1 206 . 1 1 29 29 ILE N N 15 119.609 0.032 . 1 . . . . . . . . 5242 1 207 . 1 1 30 30 ALA CA C 13 56.581 0.146 . 1 . . . . . . . . 5242 1 208 . 1 1 30 30 ALA CB C 13 18.534 0.203 . 1 . . . . . . . . 5242 1 209 . 1 1 30 30 ALA C C 13 179.59 0.000 . 1 . . . . . . . . 5242 1 210 . 1 1 30 30 ALA HA H 1 3.852 0.025 . 1 . . . . . . . . 5242 1 211 . 1 1 30 30 ALA HB1 H 1 1.630 0.021 . 1 . . . . . . . . 5242 1 212 . 1 1 30 30 ALA HB2 H 1 1.630 0.021 . 1 . . . . . . . . 5242 1 213 . 1 1 30 30 ALA HB3 H 1 1.630 0.021 . 1 . . . . . . . . 5242 1 214 . 1 1 30 30 ALA H H 1 7.952 0.014 . 1 . . . . . . . . 5242 1 215 . 1 1 30 30 ALA N N 15 120.185 0.021 . 1 . . . . . . . . 5242 1 216 . 1 1 31 31 GLU CA C 13 59.555 0.050 . 1 . . . . . . . . 5242 1 217 . 1 1 31 31 GLU CB C 13 30.558 0.000 . 1 . . . . . . . . 5242 1 218 . 1 1 31 31 GLU CG C 13 37.338 0.000 . 1 . . . . . . . . 5242 1 219 . 1 1 31 31 GLU C C 13 179.17 0.000 . 1 . . . . . . . . 5242 1 220 . 1 1 31 31 GLU HA H 1 4.053 0.020 . 1 . . . . . . . . 5242 1 221 . 1 1 31 31 GLU HB2 H 1 2.097 0.019 . 1 . . . . . . . . 5242 1 222 . 1 1 31 31 GLU HB3 H 1 2.136 0.006 . 1 . . . . . . . . 5242 1 223 . 1 1 31 31 GLU HG2 H 1 2.316 0.016 . 1 . . . . . . . . 5242 1 224 . 1 1 31 31 GLU H H 1 7.771 0.011 . 1 . . . . . . . . 5242 1 225 . 1 1 31 31 GLU N N 15 116.440 0.194 . 1 . . . . . . . . 5242 1 226 . 1 1 32 32 GLU CA C 13 59.863 0.151 . 1 . . . . . . . . 5242 1 227 . 1 1 32 32 GLU CB C 13 30.880 0.000 . 1 . . . . . . . . 5242 1 228 . 1 1 32 32 GLU CG C 13 32.485 0.000 . 1 . . . . . . . . 5242 1 229 . 1 1 32 32 GLU C C 13 179.03 0.000 . 1 . . . . . . . . 5242 1 230 . 1 1 32 32 GLU HA H 1 3.954 0.031 . 1 . . . . . . . . 5242 1 231 . 1 1 32 32 GLU HB2 H 1 1.977 0.014 . 1 . . . . . . . . 5242 1 232 . 1 1 32 32 GLU HB3 H 1 1.949 0.005 . 1 . . . . . . . . 5242 1 233 . 1 1 32 32 GLU HG2 H 1 2.353 0.079 . 1 . . . . . . . . 5242 1 234 . 1 1 32 32 GLU H H 1 8.399 0.010 . 1 . . . . . . . . 5242 1 235 . 1 1 32 32 GLU N N 15 118.652 0.077 . 1 . . . . . . . . 5242 1 236 . 1 1 33 33 LEU CA C 13 56.281 0.305 . 1 . . . . . . . . 5242 1 237 . 1 1 33 33 LEU CB C 13 42.425 0.230 . 1 . . . . . . . . 5242 1 238 . 1 1 33 33 LEU CD1 C 13 23.389 0.000 . 1 . . . . . . . . 5242 1 239 . 1 1 33 33 LEU C C 13 176.92 0.000 . 1 . . . . . . . . 5242 1 240 . 1 1 33 33 LEU HA H 1 4.206 0.015 . 1 . . . . . . . . 5242 1 241 . 1 1 33 33 LEU HB2 H 1 1.446 0.023 . 1 . . . . . . . . 5242 1 242 . 1 1 33 33 LEU HB3 H 1 1.240 0.026 . 1 . . . . . . . . 5242 1 243 . 1 1 33 33 LEU HD11 H 1 0.627 0.014 . 1 . . . . . . . . 5242 1 244 . 1 1 33 33 LEU HD12 H 1 0.627 0.014 . 1 . . . . . . . . 5242 1 245 . 1 1 33 33 LEU HD13 H 1 0.627 0.014 . 1 . . . . . . . . 5242 1 246 . 1 1 33 33 LEU H H 1 8.372 0.012 . 1 . . . . . . . . 5242 1 247 . 1 1 33 33 LEU N N 15 115.466 0.154 . 1 . . . . . . . . 5242 1 248 . 1 1 34 34 GLY CA C 13 46.891 0.089 . 1 . . . . . . . . 5242 1 249 . 1 1 34 34 GLY C C 13 173.68 0.000 . 1 . . . . . . . . 5242 1 250 . 1 1 34 34 GLY HA2 H 1 3.849 0.029 . 1 . . . . . . . . 5242 1 251 . 1 1 34 34 GLY HA3 H 1 3.707 0.006 . 1 . . . . . . . . 5242 1 252 . 1 1 34 34 GLY H H 1 7.481 0.013 . 1 . . . . . . . . 5242 1 253 . 1 1 34 34 GLY N N 15 107.197 0.185 . 1 . . . . . . . . 5242 1 254 . 1 1 35 35 TYR CA C 13 56.101 0.052 . 1 . . . . . . . . 5242 1 255 . 1 1 35 35 TYR CB C 13 42.815 0.164 . 1 . . . . . . . . 5242 1 256 . 1 1 35 35 TYR C C 13 175.23 0.000 . 1 . . . . . . . . 5242 1 257 . 1 1 35 35 TYR HA H 1 5.033 0.016 . 1 . . . . . . . . 5242 1 258 . 1 1 35 35 TYR HB2 H 1 3.091 0.022 . 1 . . . . . . . . 5242 1 259 . 1 1 35 35 TYR HB3 H 1 2.408 0.020 . 1 . . . . . . . . 5242 1 260 . 1 1 35 35 TYR HD1 H 1 6.466 0.017 . 1 . . . . . . . . 5242 1 261 . 1 1 35 35 TYR HE1 H 1 6.005 0.014 . 1 . . . . . . . . 5242 1 262 . 1 1 35 35 TYR H H 1 8.462 0.014 . 1 . . . . . . . . 5242 1 263 . 1 1 35 35 TYR N N 15 117.875 0.030 . 1 . . . . . . . . 5242 1 264 . 1 1 36 36 ASP CA C 13 54.464 0.030 . 1 . . . . . . . . 5242 1 265 . 1 1 36 36 ASP CB C 13 43.050 0.696 . 1 . . . . . . . . 5242 1 266 . 1 1 36 36 ASP C C 13 175.93 0.000 . 1 . . . . . . . . 5242 1 267 . 1 1 36 36 ASP HA H 1 4.971 0.017 . 1 . . . . . . . . 5242 1 268 . 1 1 36 36 ASP HB2 H 1 2.541 0.024 . 1 . . . . . . . . 5242 1 269 . 1 1 36 36 ASP HB3 H 1 2.482 0.049 . 1 . . . . . . . . 5242 1 270 . 1 1 36 36 ASP H H 1 9.243 0.033 . 1 . . . . . . . . 5242 1 271 . 1 1 36 36 ASP N N 15 118.977 0.278 . 1 . . . . . . . . 5242 1 272 . 1 1 37 37 LEU CA C 13 55.310 0.051 . 1 . . . . . . . . 5242 1 273 . 1 1 37 37 LEU CB C 13 42.487 0.038 . 1 . . . . . . . . 5242 1 274 . 1 1 37 37 LEU CD1 C 13 26.862 0.008 . 1 . . . . . . . . 5242 1 275 . 1 1 37 37 LEU CD2 C 13 23.625 0.348 . 1 . . . . . . . . 5242 1 276 . 1 1 37 37 LEU CG C 13 28.290 0.219 . 1 . . . . . . . . 5242 1 277 . 1 1 37 37 LEU C C 13 175.93 0.000 . 1 . . . . . . . . 5242 1 278 . 1 1 37 37 LEU HA H 1 4.386 0.125 . 1 . . . . . . . . 5242 1 279 . 1 1 37 37 LEU HB2 H 1 1.944 0.020 . 1 . . . . . . . . 5242 1 280 . 1 1 37 37 LEU HB3 H 1 0.985 0.007 . 1 . . . . . . . . 5242 1 281 . 1 1 37 37 LEU HD11 H 1 0.616 0.011 . 1 . . . . . . . . 5242 1 282 . 1 1 37 37 LEU HD12 H 1 0.616 0.011 . 1 . . . . . . . . 5242 1 283 . 1 1 37 37 LEU HD13 H 1 0.616 0.011 . 1 . . . . . . . . 5242 1 284 . 1 1 37 37 LEU HD21 H 1 0.374 0.025 . 1 . . . . . . . . 5242 1 285 . 1 1 37 37 LEU HD22 H 1 0.374 0.025 . 1 . . . . . . . . 5242 1 286 . 1 1 37 37 LEU HD23 H 1 0.374 0.025 . 1 . . . . . . . . 5242 1 287 . 1 1 37 37 LEU HG H 1 1.206 0.027 . 1 . . . . . . . . 5242 1 288 . 1 1 37 37 LEU H H 1 9.053 0.015 . 1 . . . . . . . . 5242 1 289 . 1 1 37 37 LEU N N 15 125.962 0.270 . 1 . . . . . . . . 5242 1 290 . 1 1 38 38 LEU CA C 13 56.215 0.069 . 1 . . . . . . . . 5242 1 291 . 1 1 38 38 LEU CB C 13 42.021 0.101 . 1 . . . . . . . . 5242 1 292 . 1 1 38 38 LEU CD1 C 13 23.388 0.001 . 1 . . . . . . . . 5242 1 293 . 1 1 38 38 LEU C C 13 177.62 0.000 . 1 . . . . . . . . 5242 1 294 . 1 1 38 38 LEU HA H 1 4.375 0.017 . 1 . . . . . . . . 5242 1 295 . 1 1 38 38 LEU HB2 H 1 1.553 0.026 . 1 . . . . . . . . 5242 1 296 . 1 1 38 38 LEU HB3 H 1 1.721 0.005 . 1 . . . . . . . . 5242 1 297 . 1 1 38 38 LEU HD11 H 1 0.777 0.005 . 1 . . . . . . . . 5242 1 298 . 1 1 38 38 LEU HD12 H 1 0.777 0.005 . 1 . . . . . . . . 5242 1 299 . 1 1 38 38 LEU HD13 H 1 0.777 0.005 . 1 . . . . . . . . 5242 1 300 . 1 1 38 38 LEU HD21 H 1 0.817 0.006 . 1 . . . . . . . . 5242 1 301 . 1 1 38 38 LEU HD22 H 1 0.817 0.006 . 1 . . . . . . . . 5242 1 302 . 1 1 38 38 LEU HD23 H 1 0.817 0.006 . 1 . . . . . . . . 5242 1 303 . 1 1 38 38 LEU HG H 1 1.615 0.000 . 1 . . . . . . . . 5242 1 304 . 1 1 38 38 LEU H H 1 9.106 0.013 . 1 . . . . . . . . 5242 1 305 . 1 1 38 38 LEU N N 15 129.651 0.251 . 1 . . . . . . . . 5242 1 306 . 1 1 39 39 GLY CA C 13 44.727 0.127 . 1 . . . . . . . . 5242 1 307 . 1 1 39 39 GLY C C 13 171.57 0.000 . 1 . . . . . . . . 5242 1 308 . 1 1 39 39 GLY HA2 H 1 4.569 0.014 . 1 . . . . . . . . 5242 1 309 . 1 1 39 39 GLY HA3 H 1 3.796 0.013 . 1 . . . . . . . . 5242 1 310 . 1 1 39 39 GLY H H 1 6.885 0.002 . 1 . . . . . . . . 5242 1 311 . 1 1 39 39 GLY N N 15 102.608 0.151 . 1 . . . . . . . . 5242 1 312 . 1 1 40 40 GLN CA C 13 55.951 0.177 . 1 . . . . . . . . 5242 1 313 . 1 1 40 40 GLN CB C 13 34.640 0.019 . 1 . . . . . . . . 5242 1 314 . 1 1 40 40 GLN C C 13 176.21 0.000 . 1 . . . . . . . . 5242 1 315 . 1 1 40 40 GLN HA H 1 4.395 0.015 . 1 . . . . . . . . 5242 1 316 . 1 1 40 40 GLN HB2 H 1 2.231 0.072 . 1 . . . . . . . . 5242 1 317 . 1 1 40 40 GLN HB3 H 1 2.042 0.020 . 1 . . . . . . . . 5242 1 318 . 1 1 40 40 GLN HE21 H 1 7.260 0.009 . 1 . . . . . . . . 5242 1 319 . 1 1 40 40 GLN HE22 H 1 6.776 0.010 . 1 . . . . . . . . 5242 1 320 . 1 1 40 40 GLN HG2 H 1 2.289 0.000 . 1 . . . . . . . . 5242 1 321 . 1 1 40 40 GLN HG3 H 1 2.310 0.032 . 1 . . . . . . . . 5242 1 322 . 1 1 40 40 GLN H H 1 8.569 0.008 . 1 . . . . . . . . 5242 1 323 . 1 1 40 40 GLN N N 15 120.371 0.083 . 1 . . . . . . . . 5242 1 324 . 1 1 41 41 ILE CA C 13 61.549 0.212 . 1 . . . . . . . . 5242 1 325 . 1 1 41 41 ILE CB C 13 39.305 0.293 . 1 . . . . . . . . 5242 1 326 . 1 1 41 41 ILE CD1 C 13 17.930 0.051 . 1 . . . . . . . . 5242 1 327 . 1 1 41 41 ILE CG2 C 13 14.837 0.000 . 1 . . . . . . . . 5242 1 328 . 1 1 41 41 ILE C C 13 175.09 0.000 . 1 . . . . . . . . 5242 1 329 . 1 1 41 41 ILE HA H 1 4.006 0.020 . 1 . . . . . . . . 5242 1 330 . 1 1 41 41 ILE HB H 1 1.570 0.019 . 1 . . . . . . . . 5242 1 331 . 1 1 41 41 ILE HD11 H 1 0.842 0.019 . 1 . . . . . . . . 5242 1 332 . 1 1 41 41 ILE HD12 H 1 0.842 0.019 . 1 . . . . . . . . 5242 1 333 . 1 1 41 41 ILE HD13 H 1 0.842 0.019 . 1 . . . . . . . . 5242 1 334 . 1 1 41 41 ILE HG12 H 1 1.378 0.026 . 1 . . . . . . . . 5242 1 335 . 1 1 41 41 ILE HG13 H 1 1.147 0.060 . 1 . . . . . . . . 5242 1 336 . 1 1 41 41 ILE HG21 H 1 0.884 0.019 . 1 . . . . . . . . 5242 1 337 . 1 1 41 41 ILE HG22 H 1 0.884 0.019 . 1 . . . . . . . . 5242 1 338 . 1 1 41 41 ILE HG23 H 1 0.884 0.019 . 1 . . . . . . . . 5242 1 339 . 1 1 41 41 ILE H H 1 7.936 0.012 . 1 . . . . . . . . 5242 1 340 . 1 1 41 41 ILE N N 15 125.456 0.241 . 1 . . . . . . . . 5242 1 341 . 1 1 42 42 GLY HA2 H 1 3.767 0.000 . 1 . . . . . . . . 5242 1 342 . 1 1 42 42 GLY H H 1 8.405 0.009 . 1 . . . . . . . . 5242 1 343 . 1 1 42 42 GLY N N 15 114.409 0.099 . 1 . . . . . . . . 5242 1 344 . 1 1 43 43 SER CA C 13 59.018 0.234 . 1 . . . . . . . . 5242 1 345 . 1 1 43 43 SER CB C 13 63.302 1.454 . 1 . . . . . . . . 5242 1 346 . 1 1 43 43 SER C C 13 174.24 0.000 . 1 . . . . . . . . 5242 1 347 . 1 1 43 43 SER HA H 1 4.357 0.025 . 1 . . . . . . . . 5242 1 348 . 1 1 43 43 SER HB2 H 1 3.862 0.014 . 1 . . . . . . . . 5242 1 349 . 1 1 43 43 SER HB3 H 1 3.804 0.025 . 1 . . . . . . . . 5242 1 350 . 1 1 44 44 LEU CA C 13 54.765 0.153 . 1 . . . . . . . . 5242 1 351 . 1 1 44 44 LEU CB C 13 42.507 0.105 . 1 . . . . . . . . 5242 1 352 . 1 1 44 44 LEU CD1 C 13 25.617 0.000 . 1 . . . . . . . . 5242 1 353 . 1 1 44 44 LEU CD2 C 13 23.461 0.057 . 1 . . . . . . . . 5242 1 354 . 1 1 44 44 LEU CG C 13 15.569 0.000 . 1 . . . . . . . . 5242 1 355 . 1 1 44 44 LEU C C 13 176.21 0.000 . 1 . . . . . . . . 5242 1 356 . 1 1 44 44 LEU HA H 1 4.249 0.019 . 1 . . . . . . . . 5242 1 357 . 1 1 44 44 LEU HB2 H 1 0.747 0.005 . 1 . . . . . . . . 5242 1 358 . 1 1 44 44 LEU HB3 H 1 1.412 0.030 . 1 . . . . . . . . 5242 1 359 . 1 1 44 44 LEU HD11 H 1 0.504 0.018 . 1 . . . . . . . . 5242 1 360 . 1 1 44 44 LEU HD12 H 1 0.504 0.018 . 1 . . . . . . . . 5242 1 361 . 1 1 44 44 LEU HD13 H 1 0.504 0.018 . 1 . . . . . . . . 5242 1 362 . 1 1 44 44 LEU HD21 H 1 0.555 0.026 . 1 . . . . . . . . 5242 1 363 . 1 1 44 44 LEU HD22 H 1 0.555 0.026 . 1 . . . . . . . . 5242 1 364 . 1 1 44 44 LEU HD23 H 1 0.555 0.026 . 1 . . . . . . . . 5242 1 365 . 1 1 44 44 LEU HG H 1 0.800 0.021 . 1 . . . . . . . . 5242 1 366 . 1 1 44 44 LEU H H 1 7.883 0.010 . 1 . . . . . . . . 5242 1 367 . 1 1 44 44 LEU N N 15 123.426 0.039 . 1 . . . . . . . . 5242 1 368 . 1 1 45 45 GLU CA C 13 58.149 0.101 . 1 . . . . . . . . 5242 1 369 . 1 1 45 45 GLU CB C 13 30.534 0.007 . 1 . . . . . . . . 5242 1 370 . 1 1 45 45 GLU C C 13 177.76 0.000 . 1 . . . . . . . . 5242 1 371 . 1 1 45 45 GLU HA H 1 3.950 0.019 . 1 . . . . . . . . 5242 1 372 . 1 1 45 45 GLU HB2 H 1 1.882 0.000 . 1 . . . . . . . . 5242 1 373 . 1 1 45 45 GLU HB3 H 1 1.851 0.009 . 1 . . . . . . . . 5242 1 374 . 1 1 45 45 GLU HG2 H 1 2.212 0.010 . 1 . . . . . . . . 5242 1 375 . 1 1 45 45 GLU H H 1 8.397 0.017 . 1 . . . . . . . . 5242 1 376 . 1 1 45 45 GLU N N 15 123.069 0.052 . 1 . . . . . . . . 5242 1 377 . 1 1 46 46 ASN CA C 13 55.022 0.084 . 1 . . . . . . . . 5242 1 378 . 1 1 46 46 ASN CB C 13 37.952 0.278 . 1 . . . . . . . . 5242 1 379 . 1 1 46 46 ASN C C 13 172.84 0.000 . 1 . . . . . . . . 5242 1 380 . 1 1 46 46 ASN HA H 1 4.477 0.016 . 1 . . . . . . . . 5242 1 381 . 1 1 46 46 ASN HB2 H 1 3.346 0.013 . 1 . . . . . . . . 5242 1 382 . 1 1 46 46 ASN HB3 H 1 3.026 0.023 . 1 . . . . . . . . 5242 1 383 . 1 1 46 46 ASN HD21 H 1 7.779 0.044 . 1 . . . . . . . . 5242 1 384 . 1 1 46 46 ASN HD22 H 1 6.969 0.023 . 1 . . . . . . . . 5242 1 385 . 1 1 46 46 ASN H H 1 9.008 0.014 . 1 . . . . . . . . 5242 1 386 . 1 1 46 46 ASN N N 15 118.436 0.339 . 1 . . . . . . . . 5242 1 387 . 1 1 47 47 HIS CA C 13 55.924 0.127 . 1 . . . . . . . . 5242 1 388 . 1 1 47 47 HIS CB C 13 32.774 0.024 . 1 . . . . . . . . 5242 1 389 . 1 1 47 47 HIS C C 13 174.24 0.000 . 1 . . . . . . . . 5242 1 390 . 1 1 47 47 HIS HA H 1 5.478 0.018 . 1 . . . . . . . . 5242 1 391 . 1 1 47 47 HIS HB2 H 1 3.052 0.012 . 1 . . . . . . . . 5242 1 392 . 1 1 47 47 HIS HB3 H 1 2.696 0.010 . 1 . . . . . . . . 5242 1 393 . 1 1 47 47 HIS H H 1 7.606 0.014 . 1 . . . . . . . . 5242 1 394 . 1 1 47 47 HIS N N 15 117.600 0.032 . 1 . . . . . . . . 5242 1 395 . 1 1 48 48 TYR CA C 13 57.828 0.098 . 1 . . . . . . . . 5242 1 396 . 1 1 48 48 TYR CB C 13 43.719 0.034 . 1 . . . . . . . . 5242 1 397 . 1 1 48 48 TYR C C 13 172.28 0.000 . 1 . . . . . . . . 5242 1 398 . 1 1 48 48 TYR HA H 1 4.812 0.016 . 1 . . . . . . . . 5242 1 399 . 1 1 48 48 TYR HB2 H 1 2.321 0.000 . 1 . . . . . . . . 5242 1 400 . 1 1 48 48 TYR HB3 H 1 2.298 0.019 . 1 . . . . . . . . 5242 1 401 . 1 1 48 48 TYR HD1 H 1 6.758 0.026 . 1 . . . . . . . . 5242 1 402 . 1 1 48 48 TYR HE1 H 1 6.888 0.008 . 1 . . . . . . . . 5242 1 403 . 1 1 48 48 TYR H H 1 9.143 0.006 . 1 . . . . . . . . 5242 1 404 . 1 1 48 48 TYR N N 15 120.893 0.031 . 1 . . . . . . . . 5242 1 405 . 1 1 49 49 LEU CA C 13 53.667 0.059 . 1 . . . . . . . . 5242 1 406 . 1 1 49 49 LEU CB C 13 46.887 0.120 . 1 . . . . . . . . 5242 1 407 . 1 1 49 49 LEU CD1 C 13 23.390 0.000 . 1 . . . . . . . . 5242 1 408 . 1 1 49 49 LEU CD2 C 13 26.210 0.014 . 1 . . . . . . . . 5242 1 409 . 1 1 49 49 LEU C C 13 174.67 0.000 . 1 . . . . . . . . 5242 1 410 . 1 1 49 49 LEU HA H 1 5.300 0.016 . 1 . . . . . . . . 5242 1 411 . 1 1 49 49 LEU HB2 H 1 1.663 0.025 . 1 . . . . . . . . 5242 1 412 . 1 1 49 49 LEU HB3 H 1 1.183 0.071 . 1 . . . . . . . . 5242 1 413 . 1 1 49 49 LEU HD11 H 1 0.881 0.018 . 1 . . . . . . . . 5242 1 414 . 1 1 49 49 LEU HD12 H 1 0.881 0.018 . 1 . . . . . . . . 5242 1 415 . 1 1 49 49 LEU HD13 H 1 0.881 0.018 . 1 . . . . . . . . 5242 1 416 . 1 1 49 49 LEU HD21 H 1 0.818 0.010 . 1 . . . . . . . . 5242 1 417 . 1 1 49 49 LEU HD22 H 1 0.818 0.010 . 1 . . . . . . . . 5242 1 418 . 1 1 49 49 LEU HD23 H 1 0.818 0.010 . 1 . . . . . . . . 5242 1 419 . 1 1 49 49 LEU HG H 1 1.410 0.009 . 1 . . . . . . . . 5242 1 420 . 1 1 49 49 LEU H H 1 8.303 0.008 . 1 . . . . . . . . 5242 1 421 . 1 1 49 49 LEU N N 15 121.435 0.293 . 1 . . . . . . . . 5242 1 422 . 1 1 50 50 PHE CA C 13 56.955 0.129 . 1 . . . . . . . . 5242 1 423 . 1 1 50 50 PHE CB C 13 44.227 0.134 . 1 . . . . . . . . 5242 1 424 . 1 1 50 50 PHE C C 13 175.09 0.000 . 1 . . . . . . . . 5242 1 425 . 1 1 50 50 PHE HA H 1 5.346 0.020 . 1 . . . . . . . . 5242 1 426 . 1 1 50 50 PHE HB2 H 1 2.821 0.023 . 1 . . . . . . . . 5242 1 427 . 1 1 50 50 PHE HB3 H 1 2.722 0.021 . 1 . . . . . . . . 5242 1 428 . 1 1 50 50 PHE HD1 H 1 6.874 0.014 . 1 . . . . . . . . 5242 1 429 . 1 1 50 50 PHE HE1 H 1 7.159 0.000 . 1 . . . . . . . . 5242 1 430 . 1 1 50 50 PHE HE2 H 1 7.127 0.084 . 1 . . . . . . . . 5242 1 431 . 1 1 50 50 PHE H H 1 9.617 0.010 . 1 . . . . . . . . 5242 1 432 . 1 1 50 50 PHE HZ H 1 6.868 0.054 . 1 . . . . . . . . 5242 1 433 . 1 1 50 50 PHE N N 15 123.886 0.141 . 1 . . . . . . . . 5242 1 434 . 1 1 51 51 LYS CA C 13 55.274 0.101 . 1 . . . . . . . . 5242 1 435 . 1 1 51 51 LYS CB C 13 37.871 0.338 . 1 . . . . . . . . 5242 1 436 . 1 1 51 51 LYS CD C 13 35.462 0.000 . 1 . . . . . . . . 5242 1 437 . 1 1 51 51 LYS CG C 13 23.389 0.000 . 1 . . . . . . . . 5242 1 438 . 1 1 51 51 LYS C C 13 175.65 0.000 . 1 . . . . . . . . 5242 1 439 . 1 1 51 51 LYS HA H 1 5.582 0.021 . 1 . . . . . . . . 5242 1 440 . 1 1 51 51 LYS HB2 H 1 2.056 0.033 . 1 . . . . . . . . 5242 1 441 . 1 1 51 51 LYS HB3 H 1 1.830 0.032 . 1 . . . . . . . . 5242 1 442 . 1 1 51 51 LYS HD2 H 1 1.656 0.025 . 1 . . . . . . . . 5242 1 443 . 1 1 51 51 LYS HD3 H 1 1.671 0.000 . 1 . . . . . . . . 5242 1 444 . 1 1 51 51 LYS HE3 H 1 3.074 0.033 . 1 . . . . . . . . 5242 1 445 . 1 1 51 51 LYS HG2 H 1 1.438 0.011 . 1 . . . . . . . . 5242 1 446 . 1 1 51 51 LYS H H 1 9.621 0.017 . 1 . . . . . . . . 5242 1 447 . 1 1 51 51 LYS N N 15 122.498 0.046 . 1 . . . . . . . . 5242 1 448 . 1 1 52 52 HIS CA C 13 58.336 0.041 . 1 . . . . . . . . 5242 1 449 . 1 1 52 52 HIS CB C 13 33.592 0.000 . 1 . . . . . . . . 5242 1 450 . 1 1 52 52 HIS C C 13 176.35 0.000 . 1 . . . . . . . . 5242 1 451 . 1 1 52 52 HIS HA H 1 4.437 0.045 . 1 . . . . . . . . 5242 1 452 . 1 1 52 52 HIS HD1 H 1 7.452 0.000 . 1 . . . . . . . . 5242 1 453 . 1 1 52 52 HIS H H 1 9.115 0.017 . 1 . . . . . . . . 5242 1 454 . 1 1 52 52 HIS N N 15 130.167 0.223 . 1 . . . . . . . . 5242 1 455 . 1 1 53 53 LYS CA C 13 59.161 0.799 . 1 . . . . . . . . 5242 1 456 . 1 1 53 53 LYS CB C 13 31.478 0.000 . 1 . . . . . . . . 5242 1 457 . 1 1 53 53 LYS C C 13 177.20 0.000 . 1 . . . . . . . . 5242 1 458 . 1 1 53 53 LYS HA H 1 4.088 0.021 . 1 . . . . . . . . 5242 1 459 . 1 1 53 53 LYS HB2 H 1 1.770 0.000 . 1 . . . . . . . . 5242 1 460 . 1 1 53 53 LYS HB3 H 1 1.699 0.029 . 1 . . . . . . . . 5242 1 461 . 1 1 53 53 LYS HE3 H 1 3.054 0.051 . 1 . . . . . . . . 5242 1 462 . 1 1 53 53 LYS HG2 H 1 1.546 0.019 . 1 . . . . . . . . 5242 1 463 . 1 1 53 53 LYS HG3 H 1 1.345 0.015 . 1 . . . . . . . . 5242 1 464 . 1 1 53 53 LYS H H 1 8.079 0.011 . 1 . . . . . . . . 5242 1 465 . 1 1 53 53 LYS N N 15 123.346 0.348 . 1 . . . . . . . . 5242 1 466 . 1 1 54 54 SER CA C 13 59.007 0.149 . 1 . . . . . . . . 5242 1 467 . 1 1 54 54 SER CB C 13 64.672 0.061 . 1 . . . . . . . . 5242 1 468 . 1 1 54 54 SER C C 13 173.54 0.000 . 1 . . . . . . . . 5242 1 469 . 1 1 54 54 SER HA H 1 4.727 0.031 . 1 . . . . . . . . 5242 1 470 . 1 1 54 54 SER HB2 H 1 3.910 0.023 . 1 . . . . . . . . 5242 1 471 . 1 1 54 54 SER HB3 H 1 3.835 0.033 . 1 . . . . . . . . 5242 1 472 . 1 1 54 54 SER H H 1 9.112 0.014 . 1 . . . . . . . . 5242 1 473 . 1 1 54 54 SER N N 15 114.140 0.079 . 1 . . . . . . . . 5242 1 474 . 1 1 55 55 HIS HA H 1 4.754 0.000 . 1 . . . . . . . . 5242 1 475 . 1 1 55 55 HIS HE2 H 1 7.727 0.006 . 1 . . . . . . . . 5242 1 476 . 1 1 55 55 HIS H H 1 8.685 0.012 . 1 . . . . . . . . 5242 1 477 . 1 1 55 55 HIS N N 15 128.102 0.386 . 1 . . . . . . . . 5242 1 478 . 1 1 56 56 PRO CA C 13 64.031 0.020 . 1 . . . . . . . . 5242 1 479 . 1 1 56 56 PRO CB C 13 33.015 0.048 . 1 . . . . . . . . 5242 1 480 . 1 1 56 56 PRO C C 13 176.35 0.000 . 1 . . . . . . . . 5242 1 481 . 1 1 56 56 PRO HA H 1 4.156 0.036 . 1 . . . . . . . . 5242 1 482 . 1 1 56 56 PRO HB2 H 1 2.237 0.000 . 1 . . . . . . . . 5242 1 483 . 1 1 56 56 PRO HB3 H 1 2.186 0.003 . 1 . . . . . . . . 5242 1 484 . 1 1 57 57 ARG HA H 1 3.909 0.020 . 1 . . . . . . . . 5242 1 485 . 1 1 57 57 ARG H H 1 8.412 0.006 . 1 . . . . . . . . 5242 1 486 . 1 1 57 57 ARG N N 15 122.900 0.489 . 1 . . . . . . . . 5242 1 487 . 1 1 58 58 ARG CA C 13 54.867 0.001 . 1 . . . . . . . . 5242 1 488 . 1 1 58 58 ARG C C 13 175.37 0.000 . 1 . . . . . . . . 5242 1 489 . 1 1 58 58 ARG HA H 1 5.208 0.019 . 1 . . . . . . . . 5242 1 490 . 1 1 58 58 ARG HB2 H 1 1.701 0.000 . 1 . . . . . . . . 5242 1 491 . 1 1 59 59 SER CA C 13 57.963 0.000 . 1 . . . . . . . . 5242 1 492 . 1 1 59 59 SER CB C 13 65.580 0.000 . 1 . . . . . . . . 5242 1 493 . 1 1 59 59 SER C C 13 173.82 0.000 . 1 . . . . . . . . 5242 1 494 . 1 1 59 59 SER HA H 1 4.730 0.023 . 1 . . . . . . . . 5242 1 495 . 1 1 59 59 SER HB2 H 1 3.882 0.018 . 1 . . . . . . . . 5242 1 496 . 1 1 59 59 SER HB3 H 1 3.612 0.015 . 1 . . . . . . . . 5242 1 497 . 1 1 59 59 SER H H 1 8.517 0.009 . 1 . . . . . . . . 5242 1 498 . 1 1 59 59 SER N N 15 115.560 0.217 . 1 . . . . . . . . 5242 1 499 . 1 1 60 60 ARG CA C 13 58.184 0.131 . 1 . . . . . . . . 5242 1 500 . 1 1 60 60 ARG CB C 13 31.223 0.017 . 1 . . . . . . . . 5242 1 501 . 1 1 60 60 ARG C C 13 176.35 0.000 . 1 . . . . . . . . 5242 1 502 . 1 1 60 60 ARG HA H 1 4.591 0.022 . 1 . . . . . . . . 5242 1 503 . 1 1 60 60 ARG HB2 H 1 1.864 0.090 . 1 . . . . . . . . 5242 1 504 . 1 1 60 60 ARG HB3 H 1 2.006 0.007 . 1 . . . . . . . . 5242 1 505 . 1 1 60 60 ARG HD2 H 1 3.174 0.000 . 1 . . . . . . . . 5242 1 506 . 1 1 60 60 ARG HG2 H 1 1.725 0.000 . 1 . . . . . . . . 5242 1 507 . 1 1 60 60 ARG H H 1 9.296 0.007 . 1 . . . . . . . . 5242 1 508 . 1 1 60 60 ARG N N 15 124.404 0.000 . 1 . . . . . . . . 5242 1 509 . 1 1 61 61 ARG CA C 13 55.122 0.000 . 1 . . . . . . . . 5242 1 510 . 1 1 61 61 ARG CB C 13 32.765 0.000 . 1 . . . . . . . . 5242 1 511 . 1 1 61 61 ARG CG C 13 27.764 0.000 . 1 . . . . . . . . 5242 1 512 . 1 1 61 61 ARG C C 13 175.23 0.000 . 1 . . . . . . . . 5242 1 513 . 1 1 61 61 ARG HA H 1 4.629 0.015 . 1 . . . . . . . . 5242 1 514 . 1 1 61 61 ARG HB2 H 1 1.716 0.005 . 1 . . . . . . . . 5242 1 515 . 1 1 61 61 ARG HB3 H 1 1.816 0.007 . 1 . . . . . . . . 5242 1 516 . 1 1 61 61 ARG HD2 H 1 3.186 0.009 . 1 . . . . . . . . 5242 1 517 . 1 1 61 61 ARG HG2 H 1 1.638 0.024 . 1 . . . . . . . . 5242 1 518 . 1 1 61 61 ARG H H 1 8.437 0.008 . 1 . . . . . . . . 5242 1 519 . 1 1 61 61 ARG N N 15 118.898 0.208 . 1 . . . . . . . . 5242 1 520 . 1 1 62 62 SER CA C 13 57.643 0.137 . 1 . . . . . . . . 5242 1 521 . 1 1 62 62 SER CB C 13 63.717 0.028 . 1 . . . . . . . . 5242 1 522 . 1 1 62 62 SER C C 13 174.53 0.000 . 1 . . . . . . . . 5242 1 523 . 1 1 62 62 SER HA H 1 3.140 0.017 . 1 . . . . . . . . 5242 1 524 . 1 1 62 62 SER HB2 H 1 2.870 0.026 . 1 . . . . . . . . 5242 1 525 . 1 1 62 62 SER HB3 H 1 2.762 0.015 . 1 . . . . . . . . 5242 1 526 . 1 1 62 62 SER H H 1 8.263 0.006 . 1 . . . . . . . . 5242 1 527 . 1 1 62 62 SER N N 15 119.040 0.042 . 1 . . . . . . . . 5242 1 528 . 1 1 63 63 ALA CA C 13 50.302 0.161 . 1 . . . . . . . . 5242 1 529 . 1 1 63 63 ALA CB C 13 18.427 0.087 . 1 . . . . . . . . 5242 1 530 . 1 1 63 63 ALA C C 13 174.39 0.000 . 1 . . . . . . . . 5242 1 531 . 1 1 63 63 ALA HA H 1 4.871 0.023 . 1 . . . . . . . . 5242 1 532 . 1 1 63 63 ALA HB1 H 1 1.151 0.000 . 1 . . . . . . . . 5242 1 533 . 1 1 63 63 ALA HB2 H 1 1.151 0.000 . 1 . . . . . . . . 5242 1 534 . 1 1 63 63 ALA HB3 H 1 1.151 0.000 . 1 . . . . . . . . 5242 1 535 . 1 1 63 63 ALA H H 1 9.008 0.012 . 1 . . . . . . . . 5242 1 536 . 1 1 63 63 ALA N N 15 131.072 0.420 . 1 . . . . . . . . 5242 1 537 . 1 1 64 64 LEU CA C 13 58.511 0.185 . 1 . . . . . . . . 5242 1 538 . 1 1 64 64 LEU CB C 13 42.857 0.129 . 1 . . . . . . . . 5242 1 539 . 1 1 64 64 LEU CD1 C 13 24.450 0.000 . 1 . . . . . . . . 5242 1 540 . 1 1 64 64 LEU HA H 1 3.975 0.017 . 1 . . . . . . . . 5242 1 541 . 1 1 64 64 LEU HB2 H 1 1.753 0.020 . 1 . . . . . . . . 5242 1 542 . 1 1 64 64 LEU HB3 H 1 1.567 0.022 . 1 . . . . . . . . 5242 1 543 . 1 1 64 64 LEU HD11 H 1 0.919 0.018 . 1 . . . . . . . . 5242 1 544 . 1 1 64 64 LEU HD12 H 1 0.919 0.018 . 1 . . . . . . . . 5242 1 545 . 1 1 64 64 LEU HD13 H 1 0.919 0.018 . 1 . . . . . . . . 5242 1 546 . 1 1 64 64 LEU HD21 H 1 0.859 0.008 . 1 . . . . . . . . 5242 1 547 . 1 1 64 64 LEU HD22 H 1 0.859 0.008 . 1 . . . . . . . . 5242 1 548 . 1 1 64 64 LEU HD23 H 1 0.859 0.008 . 1 . . . . . . . . 5242 1 549 . 1 1 64 64 LEU HG H 1 1.623 0.000 . 1 . . . . . . . . 5242 1 550 . 1 1 65 65 HIS CA C 13 59.294 0.000 . 1 . . . . . . . . 5242 1 551 . 1 1 65 65 HIS C C 13 177.90 0.000 . 1 . . . . . . . . 5242 1 552 . 1 1 65 65 HIS HA H 1 4.376 0.000 . 1 . . . . . . . . 5242 1 553 . 1 1 65 65 HIS HB2 H 1 3.105 0.000 . 1 . . . . . . . . 5242 1 554 . 1 1 65 65 HIS HD1 H 1 5.941 0.020 . 1 . . . . . . . . 5242 1 555 . 1 1 66 66 ILE CA C 13 64.642 0.000 . 1 . . . . . . . . 5242 1 556 . 1 1 66 66 ILE CB C 13 37.127 0.037 . 1 . . . . . . . . 5242 1 557 . 1 1 66 66 ILE CD1 C 13 17.442 0.024 . 1 . . . . . . . . 5242 1 558 . 1 1 66 66 ILE CG1 C 13 28.419 0.037 . 1 . . . . . . . . 5242 1 559 . 1 1 66 66 ILE CG2 C 13 12.404 0.022 . 1 . . . . . . . . 5242 1 560 . 1 1 66 66 ILE C C 13 177.76 0.000 . 1 . . . . . . . . 5242 1 561 . 1 1 66 66 ILE HA H 1 3.308 0.021 . 1 . . . . . . . . 5242 1 562 . 1 1 66 66 ILE HB H 1 1.365 0.020 . 1 . . . . . . . . 5242 1 563 . 1 1 66 66 ILE HD11 H 1 -0.561 0.021 . 1 . . . . . . . . 5242 1 564 . 1 1 66 66 ILE HD12 H 1 -0.561 0.021 . 1 . . . . . . . . 5242 1 565 . 1 1 66 66 ILE HD13 H 1 -0.561 0.021 . 1 . . . . . . . . 5242 1 566 . 1 1 66 66 ILE HG12 H 1 0.359 0.011 . 1 . . . . . . . . 5242 1 567 . 1 1 66 66 ILE HG13 H 1 0.238 0.041 . 1 . . . . . . . . 5242 1 568 . 1 1 66 66 ILE HG21 H 1 0.260 0.004 . 1 . . . . . . . . 5242 1 569 . 1 1 66 66 ILE HG22 H 1 0.260 0.004 . 1 . . . . . . . . 5242 1 570 . 1 1 66 66 ILE HG23 H 1 0.260 0.004 . 1 . . . . . . . . 5242 1 571 . 1 1 66 66 ILE H H 1 6.610 0.014 . 1 . . . . . . . . 5242 1 572 . 1 1 66 66 ILE N N 15 124.652 0.208 . 1 . . . . . . . . 5242 1 573 . 1 1 67 67 THR CA C 13 67.265 0.000 . 1 . . . . . . . . 5242 1 574 . 1 1 67 67 THR CB C 13 68.760 0.000 . 1 . . . . . . . . 5242 1 575 . 1 1 67 67 THR CG2 C 13 19.070 0.220 . 1 . . . . . . . . 5242 1 576 . 1 1 67 67 THR C C 13 175.65 0.000 . 1 . . . . . . . . 5242 1 577 . 1 1 67 67 THR HA H 1 4.311 0.011 . 1 . . . . . . . . 5242 1 578 . 1 1 67 67 THR HB H 1 4.155 0.010 . 1 . . . . . . . . 5242 1 579 . 1 1 67 67 THR HG21 H 1 1.155 0.022 . 1 . . . . . . . . 5242 1 580 . 1 1 67 67 THR HG22 H 1 1.155 0.022 . 1 . . . . . . . . 5242 1 581 . 1 1 67 67 THR HG23 H 1 1.155 0.022 . 1 . . . . . . . . 5242 1 582 . 1 1 67 67 THR H H 1 7.769 0.014 . 1 . . . . . . . . 5242 1 583 . 1 1 67 67 THR N N 15 117.108 0.083 . 1 . . . . . . . . 5242 1 584 . 1 1 68 68 LYS CA C 13 59.413 0.100 . 1 . . . . . . . . 5242 1 585 . 1 1 68 68 LYS CB C 13 33.076 0.002 . 1 . . . . . . . . 5242 1 586 . 1 1 68 68 LYS C C 13 176.64 0.000 . 1 . . . . . . . . 5242 1 587 . 1 1 68 68 LYS HA H 1 3.948 0.022 . 1 . . . . . . . . 5242 1 588 . 1 1 68 68 LYS HB2 H 1 1.773 0.035 . 1 . . . . . . . . 5242 1 589 . 1 1 68 68 LYS HB3 H 1 1.647 0.048 . 1 . . . . . . . . 5242 1 590 . 1 1 68 68 LYS HD2 H 1 2.291 0.153 . 1 . . . . . . . . 5242 1 591 . 1 1 68 68 LYS HE3 H 1 3.208 0.001 . 1 . . . . . . . . 5242 1 592 . 1 1 68 68 LYS H H 1 8.304 0.011 . 1 . . . . . . . . 5242 1 593 . 1 1 68 68 LYS N N 15 120.544 0.242 . 1 . . . . . . . . 5242 1 594 . 1 1 69 69 ARG CA C 13 59.082 0.093 . 1 . . . . . . . . 5242 1 595 . 1 1 69 69 ARG CB C 13 30.367 0.216 . 1 . . . . . . . . 5242 1 596 . 1 1 69 69 ARG C C 13 178.18 0.000 . 1 . . . . . . . . 5242 1 597 . 1 1 69 69 ARG HA H 1 3.963 0.015 . 1 . . . . . . . . 5242 1 598 . 1 1 69 69 ARG HB2 H 1 1.753 0.025 . 1 . . . . . . . . 5242 1 599 . 1 1 69 69 ARG HB3 H 1 1.993 0.004 . 1 . . . . . . . . 5242 1 600 . 1 1 69 69 ARG HD2 H 1 3.099 0.018 . 1 . . . . . . . . 5242 1 601 . 1 1 69 69 ARG HG2 H 1 1.589 0.000 . 1 . . . . . . . . 5242 1 602 . 1 1 69 69 ARG H H 1 6.911 0.012 . 1 . . . . . . . . 5242 1 603 . 1 1 69 69 ARG N N 15 117.608 0.176 . 1 . . . . . . . . 5242 1 604 . 1 1 70 70 LEU CA C 13 57.895 0.390 . 1 . . . . . . . . 5242 1 605 . 1 1 70 70 LEU CB C 13 42.972 0.233 . 1 . . . . . . . . 5242 1 606 . 1 1 70 70 LEU CD1 C 13 22.762 0.028 . 1 . . . . . . . . 5242 1 607 . 1 1 70 70 LEU CD2 C 13 24.952 0.000 . 1 . . . . . . . . 5242 1 608 . 1 1 70 70 LEU C C 13 177.20 0.000 . 1 . . . . . . . . 5242 1 609 . 1 1 70 70 LEU HA H 1 3.739 0.018 . 1 . . . . . . . . 5242 1 610 . 1 1 70 70 LEU HB2 H 1 1.302 0.016 . 1 . . . . . . . . 5242 1 611 . 1 1 70 70 LEU HB3 H 1 1.120 0.029 . 1 . . . . . . . . 5242 1 612 . 1 1 70 70 LEU HD11 H 1 0.627 0.015 . 1 . . . . . . . . 5242 1 613 . 1 1 70 70 LEU HD12 H 1 0.627 0.015 . 1 . . . . . . . . 5242 1 614 . 1 1 70 70 LEU HD13 H 1 0.627 0.015 . 1 . . . . . . . . 5242 1 615 . 1 1 70 70 LEU HD21 H 1 0.095 0.020 . 1 . . . . . . . . 5242 1 616 . 1 1 70 70 LEU HD22 H 1 0.095 0.020 . 1 . . . . . . . . 5242 1 617 . 1 1 70 70 LEU HD23 H 1 0.095 0.020 . 1 . . . . . . . . 5242 1 618 . 1 1 70 70 LEU HG H 1 1.361 0.001 . 1 . . . . . . . . 5242 1 619 . 1 1 70 70 LEU H H 1 7.150 0.022 . 1 . . . . . . . . 5242 1 620 . 1 1 70 70 LEU N N 15 117.901 0.106 . 1 . . . . . . . . 5242 1 621 . 1 1 71 71 SER CA C 13 63.523 0.130 . 1 . . . . . . . . 5242 1 622 . 1 1 71 71 SER CB C 13 61.955 0.000 . 1 . . . . . . . . 5242 1 623 . 1 1 71 71 SER C C 13 175.23 0.000 . 1 . . . . . . . . 5242 1 624 . 1 1 71 71 SER HA H 1 3.785 0.032 . 1 . . . . . . . . 5242 1 625 . 1 1 71 71 SER HB2 H 1 3.974 0.001 . 1 . . . . . . . . 5242 1 626 . 1 1 71 71 SER H H 1 8.270 0.010 . 1 . . . . . . . . 5242 1 627 . 1 1 71 71 SER N N 15 110.178 0.154 . 1 . . . . . . . . 5242 1 628 . 1 1 72 72 ASP CA C 13 55.343 0.205 . 1 . . . . . . . . 5242 1 629 . 1 1 72 72 ASP CB C 13 41.773 0.648 . 1 . . . . . . . . 5242 1 630 . 1 1 72 72 ASP C C 13 176.92 0.000 . 1 . . . . . . . . 5242 1 631 . 1 1 72 72 ASP HA H 1 4.433 0.024 . 1 . . . . . . . . 5242 1 632 . 1 1 72 72 ASP HB2 H 1 2.712 0.023 . 1 . . . . . . . . 5242 1 633 . 1 1 72 72 ASP HB3 H 1 2.599 0.038 . 1 . . . . . . . . 5242 1 634 . 1 1 72 72 ASP H H 1 8.101 0.022 . 1 . . . . . . . . 5242 1 635 . 1 1 72 72 ASP N N 15 118.243 0.292 . 1 . . . . . . . . 5242 1 636 . 1 1 73 73 ASP CA C 13 55.756 0.090 . 1 . . . . . . . . 5242 1 637 . 1 1 73 73 ASP CB C 13 44.623 0.031 . 1 . . . . . . . . 5242 1 638 . 1 1 73 73 ASP C C 13 178.04 0.000 . 1 . . . . . . . . 5242 1 639 . 1 1 73 73 ASP HA H 1 4.316 0.025 . 1 . . . . . . . . 5242 1 640 . 1 1 73 73 ASP HB2 H 1 2.823 0.035 . 1 . . . . . . . . 5242 1 641 . 1 1 73 73 ASP HB3 H 1 2.360 0.025 . 1 . . . . . . . . 5242 1 642 . 1 1 73 73 ASP H H 1 7.359 0.012 . 1 . . . . . . . . 5242 1 643 . 1 1 73 73 ASP N N 15 123.667 0.265 . 1 . . . . . . . . 5242 1 644 . 1 1 74 74 ASP CA C 13 57.379 0.067 . 1 . . . . . . . . 5242 1 645 . 1 1 74 74 ASP CB C 13 41.559 0.043 . 1 . . . . . . . . 5242 1 646 . 1 1 74 74 ASP C C 13 177.48 0.000 . 1 . . . . . . . . 5242 1 647 . 1 1 74 74 ASP HA H 1 4.351 0.015 . 1 . . . . . . . . 5242 1 648 . 1 1 74 74 ASP HB2 H 1 2.618 0.000 . 1 . . . . . . . . 5242 1 649 . 1 1 74 74 ASP HB3 H 1 2.650 0.027 . 1 . . . . . . . . 5242 1 650 . 1 1 74 74 ASP H H 1 8.707 0.025 . 1 . . . . . . . . 5242 1 651 . 1 1 74 74 ASP N N 15 126.671 0.210 . 1 . . . . . . . . 5242 1 652 . 1 1 75 75 ARG CA C 13 56.820 0.026 . 1 . . . . . . . . 5242 1 653 . 1 1 75 75 ARG CB C 13 32.426 0.000 . 1 . . . . . . . . 5242 1 654 . 1 1 75 75 ARG C C 13 174.81 0.000 . 1 . . . . . . . . 5242 1 655 . 1 1 75 75 ARG HA H 1 4.121 0.028 . 1 . . . . . . . . 5242 1 656 . 1 1 75 75 ARG HB2 H 1 1.895 0.010 . 1 . . . . . . . . 5242 1 657 . 1 1 75 75 ARG HB3 H 1 2.076 0.000 . 1 . . . . . . . . 5242 1 658 . 1 1 75 75 ARG HD2 H 1 2.888 0.155 . 1 . . . . . . . . 5242 1 659 . 1 1 75 75 ARG HD3 H 1 2.648 0.000 . 1 . . . . . . . . 5242 1 660 . 1 1 75 75 ARG H H 1 9.423 0.013 . 1 . . . . . . . . 5242 1 661 . 1 1 75 75 ARG N N 15 118.194 0.213 . 1 . . . . . . . . 5242 1 662 . 1 1 76 76 VAL CA C 13 61.389 0.130 . 1 . . . . . . . . 5242 1 663 . 1 1 76 76 VAL CB C 13 34.924 0.090 . 1 . . . . . . . . 5242 1 664 . 1 1 76 76 VAL CG1 C 13 22.22 0.053 . 1 . . . . . . . . 5242 1 665 . 1 1 76 76 VAL C C 13 175.93 0.000 . 1 . . . . . . . . 5242 1 666 . 1 1 76 76 VAL HA H 1 4.420 0.016 . 1 . . . . . . . . 5242 1 667 . 1 1 76 76 VAL HB H 1 2.269 0.026 . 1 . . . . . . . . 5242 1 668 . 1 1 76 76 VAL HG11 H 1 0.668 0.026 . 1 . . . . . . . . 5242 1 669 . 1 1 76 76 VAL HG12 H 1 0.668 0.026 . 1 . . . . . . . . 5242 1 670 . 1 1 76 76 VAL HG13 H 1 0.668 0.026 . 1 . . . . . . . . 5242 1 671 . 1 1 76 76 VAL HG21 H 1 0.617 0.013 . 1 . . . . . . . . 5242 1 672 . 1 1 76 76 VAL HG22 H 1 0.617 0.013 . 1 . . . . . . . . 5242 1 673 . 1 1 76 76 VAL HG23 H 1 0.617 0.013 . 1 . . . . . . . . 5242 1 674 . 1 1 76 76 VAL H H 1 7.543 0.009 . 1 . . . . . . . . 5242 1 675 . 1 1 76 76 VAL N N 15 119.988 0.082 . 1 . . . . . . . . 5242 1 676 . 1 1 77 77 THR CA C 13 64.210 0.000 . 1 . . . . . . . . 5242 1 677 . 1 1 77 77 THR CB C 13 69.305 0.000 . 1 . . . . . . . . 5242 1 678 . 1 1 77 77 THR C C 13 175.23 0.000 . 1 . . . . . . . . 5242 1 679 . 1 1 77 77 THR HA H 1 4.379 0.022 . 1 . . . . . . . . 5242 1 680 . 1 1 77 77 THR HB H 1 4.080 0.025 . 1 . . . . . . . . 5242 1 681 . 1 1 77 77 THR HG21 H 1 1.235 0.008 . 1 . . . . . . . . 5242 1 682 . 1 1 77 77 THR HG22 H 1 1.235 0.008 . 1 . . . . . . . . 5242 1 683 . 1 1 77 77 THR HG23 H 1 1.235 0.008 . 1 . . . . . . . . 5242 1 684 . 1 1 77 77 THR H H 1 8.807 0.012 . 1 . . . . . . . . 5242 1 685 . 1 1 77 77 THR N N 15 118.932 0.338 . 1 . . . . . . . . 5242 1 686 . 1 1 78 78 TRP CA C 13 57.387 0.310 . 1 . . . . . . . . 5242 1 687 . 1 1 78 78 TRP CB C 13 31.830 0.005 . 1 . . . . . . . . 5242 1 688 . 1 1 78 78 TRP C C 13 172.84 0.000 . 1 . . . . . . . . 5242 1 689 . 1 1 78 78 TRP HA H 1 4.630 0.023 . 1 . . . . . . . . 5242 1 690 . 1 1 78 78 TRP HB2 H 1 3.108 0.015 . 1 . . . . . . . . 5242 1 691 . 1 1 78 78 TRP HB3 H 1 3.525 0.027 . 1 . . . . . . . . 5242 1 692 . 1 1 78 78 TRP HD1 H 1 7.221 0.010 . 1 . . . . . . . . 5242 1 693 . 1 1 78 78 TRP HE1 H 1 10.162 0.022 . 1 . . . . . . . . 5242 1 694 . 1 1 78 78 TRP HE3 H 1 7.603 0.016 . 1 . . . . . . . . 5242 1 695 . 1 1 78 78 TRP HH2 H 1 6.977 0.190 . 1 . . . . . . . . 5242 1 696 . 1 1 78 78 TRP H H 1 7.334 0.015 . 1 . . . . . . . . 5242 1 697 . 1 1 78 78 TRP HZ2 H 1 7.070 0.200 . 1 . . . . . . . . 5242 1 698 . 1 1 78 78 TRP HZ3 H 1 6.780 0.011 . 1 . . . . . . . . 5242 1 699 . 1 1 78 78 TRP N N 15 120.590 0.080 . 1 . . . . . . . . 5242 1 700 . 1 1 79 79 ALA CA C 13 52.406 0.110 . 1 . . . . . . . . 5242 1 701 . 1 1 79 79 ALA CB C 13 24.543 0.490 . 1 . . . . . . . . 5242 1 702 . 1 1 79 79 ALA C C 13 175.51 0.000 . 1 . . . . . . . . 5242 1 703 . 1 1 79 79 ALA HA H 1 5.031 0.018 . 1 . . . . . . . . 5242 1 704 . 1 1 79 79 ALA HB1 H 1 1.200 0.021 . 1 . . . . . . . . 5242 1 705 . 1 1 79 79 ALA HB2 H 1 1.200 0.021 . 1 . . . . . . . . 5242 1 706 . 1 1 79 79 ALA HB3 H 1 1.200 0.021 . 1 . . . . . . . . 5242 1 707 . 1 1 79 79 ALA H H 1 7.856 0.015 . 1 . . . . . . . . 5242 1 708 . 1 1 79 79 ALA N N 15 124.030 0.201 . 1 . . . . . . . . 5242 1 709 . 1 1 80 80 GLU CA C 13 56.746 0.055 . 1 . . . . . . . . 5242 1 710 . 1 1 80 80 GLU CB C 13 28.389 0.000 . 1 . . . . . . . . 5242 1 711 . 1 1 80 80 GLU C C 13 175.23 0.000 . 1 . . . . . . . . 5242 1 712 . 1 1 80 80 GLU HA H 1 4.403 0.021 . 1 . . . . . . . . 5242 1 713 . 1 1 80 80 GLU HB2 H 1 1.764 0.006 . 1 . . . . . . . . 5242 1 714 . 1 1 80 80 GLU HB3 H 1 1.540 0.020 . 1 . . . . . . . . 5242 1 715 . 1 1 80 80 GLU HG2 H 1 2.223 0.025 . 1 . . . . . . . . 5242 1 716 . 1 1 80 80 GLU H H 1 8.719 0.023 . 1 . . . . . . . . 5242 1 717 . 1 1 80 80 GLU N N 15 117.069 0.055 . 1 . . . . . . . . 5242 1 718 . 1 1 81 81 GLN CA C 13 57.431 0.000 . 1 . . . . . . . . 5242 1 719 . 1 1 81 81 GLN CB C 13 28.386 0.019 . 1 . . . . . . . . 5242 1 720 . 1 1 81 81 GLN C C 13 175.37 0.000 . 1 . . . . . . . . 5242 1 721 . 1 1 81 81 GLN HA H 1 5.025 0.038 . 1 . . . . . . . . 5242 1 722 . 1 1 81 81 GLN HB2 H 1 2.007 0.014 . 1 . . . . . . . . 5242 1 723 . 1 1 81 81 GLN HB3 H 1 1.885 0.005 . 1 . . . . . . . . 5242 1 724 . 1 1 81 81 GLN H H 1 9.054 0.011 . 1 . . . . . . . . 5242 1 725 . 1 1 81 81 GLN N N 15 131.502 0.267 . 1 . . . . . . . . 5242 1 726 . 1 1 82 82 GLN CA C 13 55.090 0.093 . 1 . . . . . . . . 5242 1 727 . 1 1 82 82 GLN CB C 13 31.251 0.000 . 1 . . . . . . . . 5242 1 728 . 1 1 82 82 GLN C C 13 174.39 0.000 . 1 . . . . . . . . 5242 1 729 . 1 1 82 82 GLN HA H 1 4.299 0.008 . 1 . . . . . . . . 5242 1 730 . 1 1 82 82 GLN H H 1 8.462 0.010 . 1 . . . . . . . . 5242 1 731 . 1 1 82 82 GLN N N 15 124.345 0.425 . 1 . . . . . . . . 5242 1 732 . 1 1 83 83 TYR CA C 13 56.747 0.028 . 1 . . . . . . . . 5242 1 733 . 1 1 83 83 TYR C C 13 175.37 0.000 . 1 . . . . . . . . 5242 1 734 . 1 1 83 83 TYR HA H 1 4.994 0.020 . 1 . . . . . . . . 5242 1 735 . 1 1 83 83 TYR HB2 H 1 2.560 0.019 . 1 . . . . . . . . 5242 1 736 . 1 1 83 83 TYR HB3 H 1 2.351 0.024 . 1 . . . . . . . . 5242 1 737 . 1 1 83 83 TYR HD1 H 1 6.675 0.030 . 1 . . . . . . . . 5242 1 738 . 1 1 83 83 TYR HE1 H 1 6.517 0.016 . 1 . . . . . . . . 5242 1 739 . 1 1 83 83 TYR H H 1 7.869 0.011 . 1 . . . . . . . . 5242 1 740 . 1 1 83 83 TYR N N 15 115.416 0.189 . 1 . . . . . . . . 5242 1 741 . 1 1 84 84 GLU C C 13 175.65 0.000 . 1 . . . . . . . . 5242 1 742 . 1 1 84 84 GLU HA H 1 4.248 0.000 . 1 . . . . . . . . 5242 1 743 . 1 1 84 84 GLU H H 1 8.704 0.007 . 1 . . . . . . . . 5242 1 744 . 1 1 84 84 GLU N N 15 119.857 0.038 . 1 . . . . . . . . 5242 1 745 . 1 1 85 85 LYS CA C 13 57.020 0.005 . 1 . . . . . . . . 5242 1 746 . 1 1 85 85 LYS CE C 13 37.803 0.000 . 1 . . . . . . . . 5242 1 747 . 1 1 85 85 LYS CG C 13 25.150 0.000 . 1 . . . . . . . . 5242 1 748 . 1 1 85 85 LYS C C 13 176.35 0.000 . 1 . . . . . . . . 5242 1 749 . 1 1 85 85 LYS HA H 1 4.294 0.018 . 1 . . . . . . . . 5242 1 750 . 1 1 85 85 LYS HB2 H 1 1.713 0.025 . 1 . . . . . . . . 5242 1 751 . 1 1 85 85 LYS HB3 H 1 1.849 0.026 . 1 . . . . . . . . 5242 1 752 . 1 1 85 85 LYS HD2 H 1 1.616 0.004 . 1 . . . . . . . . 5242 1 753 . 1 1 85 85 LYS HE2 H 1 3.482 0.021 . 1 . . . . . . . . 5242 1 754 . 1 1 85 85 LYS HE3 H 1 2.981 0.063 . 1 . . . . . . . . 5242 1 755 . 1 1 85 85 LYS HG2 H 1 1.372 0.068 . 1 . . . . . . . . 5242 1 756 . 1 1 85 85 LYS HG3 H 1 1.383 0.017 . 1 . . . . . . . . 5242 1 757 . 1 1 85 85 LYS H H 1 8.576 0.010 . 1 . . . . . . . . 5242 1 758 . 1 1 85 85 LYS N N 15 123.836 0.123 . 1 . . . . . . . . 5242 1 759 . 1 1 86 86 GLU C C 13 176.21 0.000 . 1 . . . . . . . . 5242 1 760 . 1 1 86 86 GLU HA H 1 4.190 0.000 . 1 . . . . . . . . 5242 1 761 . 1 1 86 86 GLU H H 1 8.497 0.012 . 1 . . . . . . . . 5242 1 762 . 1 1 86 86 GLU N N 15 122.787 0.028 . 1 . . . . . . . . 5242 1 763 . 1 1 87 87 ARG CA C 13 56.322 0.000 . 1 . . . . . . . . 5242 1 764 . 1 1 87 87 ARG C C 13 176.35 0.000 . 1 . . . . . . . . 5242 1 765 . 1 1 87 87 ARG HA H 1 4.236 0.001 . 1 . . . . . . . . 5242 1 766 . 1 1 87 87 ARG HB2 H 1 1.888 0.022 . 1 . . . . . . . . 5242 1 767 . 1 1 87 87 ARG HB3 H 1 2.182 0.017 . 1 . . . . . . . . 5242 1 768 . 1 1 87 87 ARG H H 1 8.565 0.014 . 1 . . . . . . . . 5242 1 769 . 1 1 87 87 ARG N N 15 123.476 0.115 . 1 . . . . . . . . 5242 1 770 . 1 1 88 88 SER CA C 13 59.268 0.000 . 1 . . . . . . . . 5242 1 771 . 1 1 88 88 SER CB C 13 64.236 0.000 . 1 . . . . . . . . 5242 1 772 . 1 1 88 88 SER C C 13 174.39 0.000 . 1 . . . . . . . . 5242 1 773 . 1 1 88 88 SER HA H 1 4.308 0.000 . 1 . . . . . . . . 5242 1 774 . 1 1 88 88 SER HB2 H 1 3.801 0.000 . 1 . . . . . . . . 5242 1 775 . 1 1 88 88 SER H H 1 8.500 0.022 . 1 . . . . . . . . 5242 1 776 . 1 1 88 88 SER N N 15 117.614 0.099 . 1 . . . . . . . . 5242 1 777 . 1 1 89 89 LYS CA C 13 56.860 0.000 . 1 . . . . . . . . 5242 1 778 . 1 1 89 89 LYS CB C 13 33.694 0.000 . 1 . . . . . . . . 5242 1 779 . 1 1 89 89 LYS C C 13 175.51 0.000 . 1 . . . . . . . . 5242 1 780 . 1 1 89 89 LYS HA H 1 4.317 0.000 . 1 . . . . . . . . 5242 1 781 . 1 1 89 89 LYS H H 1 8.382 0.004 . 1 . . . . . . . . 5242 1 782 . 1 1 89 89 LYS N N 15 124.282 0.399 . 1 . . . . . . . . 5242 1 783 . 1 1 90 90 ARG CA C 13 57.963 0.000 . 1 . . . . . . . . 5242 1 784 . 1 1 90 90 ARG HA H 1 4.013 0.062 . 1 . . . . . . . . 5242 1 785 . 1 1 90 90 ARG HB3 H 1 2.217 0.000 . 1 . . . . . . . . 5242 1 786 . 1 1 90 90 ARG HD2 H 1 3.248 0.000 . 1 . . . . . . . . 5242 1 787 . 1 1 90 90 ARG HD3 H 1 3.168 0.000 . 1 . . . . . . . . 5242 1 788 . 1 1 90 90 ARG H H 1 7.963 0.009 . 1 . . . . . . . . 5242 1 789 . 1 1 90 90 ARG N N 15 127.596 0.376 . 1 . . . . . . . . 5242 1 stop_ save_