data_6015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6015 _Entry.Title ; Sequence specific assignment of C1 domain of human cardiac myosin binding protein C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-20 _Entry.Accession_date 2003-11-20 _Entry.Last_release_date 2004-07-06 _Entry.Original_release_date 2004-07-06 _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 Abdessamad Ababou . . . 6015 2 Mark Pfuhl . . . 6015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 626 6015 '13C chemical shifts' 416 6015 '15N chemical shifts' 109 6015 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 . . 2004-07-06 2003-11-20 original author . 6015 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6015 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15213454 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Sequence specific assignment of domain C1 of the N-terminal myosin-binding site of human cardiac myosin binding protein C (MyBP-C) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 3 _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 431 _Citation.Page_last 432 _Citation.Year 2004 _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 Abdessamad Ababou . . . 6015 1 2 Lihong Zhou . . . 6015 1 3 Mathias Gautel . . . 6015 1 4 Mark Pfuhl . . . 6015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cC1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cC1 _Assembly.Entry_ID 6015 _Assembly.ID 1 _Assembly.Name 'cC1 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 'all free' _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 6015 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 'cC1 monomer' 1 $cC1_domain . . . native . . . . . 6015 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cC1 domain' system 6015 1 cC1 abbreviation 6015 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'muscle assembly and regulation' 6015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cC1_domain _Entity.Sf_category entity _Entity.Sf_framecode cC1_domain _Entity.Entry_ID 6015 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cC1 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 ; MHHHHHHSSMDDPIGLFVMR PQDGEVTVGGSITFSARVAG ASLLKPPVVKWFKGKWVDLS SKVGQHLQLHDSYDRASKVY LFELHITDAQPAFTGGYRCE VSTKDKFDCSNFNLTVHEAM ; _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 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2AVG . "Nmr Structure Of Cc1 Domain From Human Cardiac Myosin Binding Protein C" . . . . . 100.00 120 100.00 100.00 2.21e-83 . . . . 6015 1 2 no PDB 2V6H . "Crystal Structure Of The C1 Domain Of Cardiac Myosin Binding Protein-C" . . . . . 90.00 108 99.07 99.07 5.04e-73 . . . . 6015 1 3 no PDB 3CX2 . "Crystal Structure Of The C1 Domain Of Cardiac Isoform Of Myosin Binding Protein-C At 1.3a" . . . . . 90.00 108 99.07 99.07 5.04e-73 . . . . 6015 1 4 no DBJ BAF84258 . "unnamed protein product [Homo sapiens]" . . . . . 91.67 1274 100.00 100.00 5.80e-71 . . . . 6015 1 5 no DBJ BAG60177 . "unnamed protein product [Homo sapiens]" . . . . . 91.67 808 99.09 99.09 1.30e-70 . . . . 6015 1 6 no EMBL CAA58882 . "cardiac myosin-binding protein C [Homo sapiens]" . . . . . 91.67 1274 98.18 99.09 2.07e-69 . . . . 6015 1 7 no EMBL CAA71216 . "myosin binding protein C gene [Homo sapiens]" . . . . . 91.67 1274 98.18 99.09 2.16e-69 . . . . 6015 1 8 no GB AAC04620 . "cardiac myosin binding protein-C [Homo sapiens]" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 9 no GB AAI36544 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 10 no GB AAI36547 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 11 no GB AAI42686 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 12 no GB AAI51212 . "Myosin binding protein C, cardiac [Homo sapiens]" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 13 no REF NP_000247 . "myosin-binding protein C, cardiac-type [Homo sapiens]" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 14 no REF XP_002808117 . "PREDICTED: LOW QUALITY PROTEIN: myosin-binding protein C, cardiac-type-like [Macaca mulatta]" . . . . . 91.67 1281 99.09 100.00 2.61e-70 . . . . 6015 1 15 no REF XP_002821860 . "PREDICTED: myosin-binding protein C, cardiac-type isoform X2 [Pongo abelii]" . . . . . 91.67 1274 100.00 100.00 6.60e-71 . . . . 6015 1 16 no REF XP_003278987 . "PREDICTED: myosin-binding protein C, cardiac-type [Nomascus leucogenys]" . . . . . 91.67 881 98.18 98.18 1.03e-69 . . . . 6015 1 17 no REF XP_003815230 . "PREDICTED: myosin-binding protein C, cardiac-type [Pan paniscus]" . . . . . 91.67 1274 98.18 98.18 1.12e-69 . . . . 6015 1 18 no SP Q14896 . "RecName: Full=Myosin-binding protein C, cardiac-type; Short=Cardiac MyBP-C; AltName: Full=C-protein, cardiac muscle isoform [Ho" . . . . . 91.67 1274 99.09 99.09 4.96e-70 . . . . 6015 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cC1 domain' common 6015 1 cC1 abbreviation 6015 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 -10 MET . 6015 1 2 -9 HIS . 6015 1 3 -8 HIS . 6015 1 4 -7 HIS . 6015 1 5 -6 HIS . 6015 1 6 -5 HIS . 6015 1 7 -4 HIS . 6015 1 8 -3 SER . 6015 1 9 -2 SER . 6015 1 10 -1 MET . 6015 1 11 1 ASP . 6015 1 12 2 ASP . 6015 1 13 3 PRO . 6015 1 14 4 ILE . 6015 1 15 5 GLY . 6015 1 16 6 LEU . 6015 1 17 7 PHE . 6015 1 18 8 VAL . 6015 1 19 9 MET . 6015 1 20 10 ARG . 6015 1 21 11 PRO . 6015 1 22 12 GLN . 6015 1 23 13 ASP . 6015 1 24 14 GLY . 6015 1 25 15 GLU . 6015 1 26 16 VAL . 6015 1 27 17 THR . 6015 1 28 18 VAL . 6015 1 29 19 GLY . 6015 1 30 20 GLY . 6015 1 31 21 SER . 6015 1 32 22 ILE . 6015 1 33 23 THR . 6015 1 34 24 PHE . 6015 1 35 25 SER . 6015 1 36 26 ALA . 6015 1 37 27 ARG . 6015 1 38 28 VAL . 6015 1 39 29 ALA . 6015 1 40 30 GLY . 6015 1 41 31 ALA . 6015 1 42 32 SER . 6015 1 43 33 LEU . 6015 1 44 34 LEU . 6015 1 45 35 LYS . 6015 1 46 36 PRO . 6015 1 47 37 PRO . 6015 1 48 38 VAL . 6015 1 49 39 VAL . 6015 1 50 40 LYS . 6015 1 51 41 TRP . 6015 1 52 42 PHE . 6015 1 53 43 LYS . 6015 1 54 44 GLY . 6015 1 55 45 LYS . 6015 1 56 46 TRP . 6015 1 57 47 VAL . 6015 1 58 48 ASP . 6015 1 59 49 LEU . 6015 1 60 50 SER . 6015 1 61 51 SER . 6015 1 62 52 LYS . 6015 1 63 53 VAL . 6015 1 64 54 GLY . 6015 1 65 55 GLN . 6015 1 66 56 HIS . 6015 1 67 57 LEU . 6015 1 68 58 GLN . 6015 1 69 59 LEU . 6015 1 70 60 HIS . 6015 1 71 61 ASP . 6015 1 72 62 SER . 6015 1 73 63 TYR . 6015 1 74 64 ASP . 6015 1 75 65 ARG . 6015 1 76 66 ALA . 6015 1 77 67 SER . 6015 1 78 68 LYS . 6015 1 79 69 VAL . 6015 1 80 70 TYR . 6015 1 81 71 LEU . 6015 1 82 72 PHE . 6015 1 83 73 GLU . 6015 1 84 74 LEU . 6015 1 85 75 HIS . 6015 1 86 76 ILE . 6015 1 87 77 THR . 6015 1 88 78 ASP . 6015 1 89 79 ALA . 6015 1 90 80 GLN . 6015 1 91 81 PRO . 6015 1 92 82 ALA . 6015 1 93 83 PHE . 6015 1 94 84 THR . 6015 1 95 85 GLY . 6015 1 96 86 GLY . 6015 1 97 87 TYR . 6015 1 98 88 ARG . 6015 1 99 89 CYS . 6015 1 100 90 GLU . 6015 1 101 91 VAL . 6015 1 102 92 SER . 6015 1 103 93 THR . 6015 1 104 94 LYS . 6015 1 105 95 ASP . 6015 1 106 96 LYS . 6015 1 107 97 PHE . 6015 1 108 98 ASP . 6015 1 109 99 CYS . 6015 1 110 100 SER . 6015 1 111 101 ASN . 6015 1 112 102 PHE . 6015 1 113 103 ASN . 6015 1 114 104 LEU . 6015 1 115 105 THR . 6015 1 116 106 VAL . 6015 1 117 107 HIS . 6015 1 118 108 GLU . 6015 1 119 109 ALA . 6015 1 120 110 MET . 6015 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 6015 1 . HIS 2 2 6015 1 . HIS 3 3 6015 1 . HIS 4 4 6015 1 . HIS 5 5 6015 1 . HIS 6 6 6015 1 . HIS 7 7 6015 1 . SER 8 8 6015 1 . SER 9 9 6015 1 . MET 10 10 6015 1 . ASP 11 11 6015 1 . ASP 12 12 6015 1 . PRO 13 13 6015 1 . ILE 14 14 6015 1 . GLY 15 15 6015 1 . LEU 16 16 6015 1 . PHE 17 17 6015 1 . VAL 18 18 6015 1 . MET 19 19 6015 1 . ARG 20 20 6015 1 . PRO 21 21 6015 1 . GLN 22 22 6015 1 . ASP 23 23 6015 1 . GLY 24 24 6015 1 . GLU 25 25 6015 1 . VAL 26 26 6015 1 . THR 27 27 6015 1 . VAL 28 28 6015 1 . GLY 29 29 6015 1 . GLY 30 30 6015 1 . SER 31 31 6015 1 . ILE 32 32 6015 1 . THR 33 33 6015 1 . PHE 34 34 6015 1 . SER 35 35 6015 1 . ALA 36 36 6015 1 . ARG 37 37 6015 1 . VAL 38 38 6015 1 . ALA 39 39 6015 1 . GLY 40 40 6015 1 . ALA 41 41 6015 1 . SER 42 42 6015 1 . LEU 43 43 6015 1 . LEU 44 44 6015 1 . LYS 45 45 6015 1 . PRO 46 46 6015 1 . PRO 47 47 6015 1 . VAL 48 48 6015 1 . VAL 49 49 6015 1 . LYS 50 50 6015 1 . TRP 51 51 6015 1 . PHE 52 52 6015 1 . LYS 53 53 6015 1 . GLY 54 54 6015 1 . LYS 55 55 6015 1 . TRP 56 56 6015 1 . VAL 57 57 6015 1 . ASP 58 58 6015 1 . LEU 59 59 6015 1 . SER 60 60 6015 1 . SER 61 61 6015 1 . LYS 62 62 6015 1 . VAL 63 63 6015 1 . GLY 64 64 6015 1 . GLN 65 65 6015 1 . HIS 66 66 6015 1 . LEU 67 67 6015 1 . GLN 68 68 6015 1 . LEU 69 69 6015 1 . HIS 70 70 6015 1 . ASP 71 71 6015 1 . SER 72 72 6015 1 . TYR 73 73 6015 1 . ASP 74 74 6015 1 . ARG 75 75 6015 1 . ALA 76 76 6015 1 . SER 77 77 6015 1 . LYS 78 78 6015 1 . VAL 79 79 6015 1 . TYR 80 80 6015 1 . LEU 81 81 6015 1 . PHE 82 82 6015 1 . GLU 83 83 6015 1 . LEU 84 84 6015 1 . HIS 85 85 6015 1 . ILE 86 86 6015 1 . THR 87 87 6015 1 . ASP 88 88 6015 1 . ALA 89 89 6015 1 . GLN 90 90 6015 1 . PRO 91 91 6015 1 . ALA 92 92 6015 1 . PHE 93 93 6015 1 . THR 94 94 6015 1 . GLY 95 95 6015 1 . GLY 96 96 6015 1 . TYR 97 97 6015 1 . ARG 98 98 6015 1 . CYS 99 99 6015 1 . GLU 100 100 6015 1 . VAL 101 101 6015 1 . SER 102 102 6015 1 . THR 103 103 6015 1 . LYS 104 104 6015 1 . ASP 105 105 6015 1 . LYS 106 106 6015 1 . PHE 107 107 6015 1 . ASP 108 108 6015 1 . CYS 109 109 6015 1 . SER 110 110 6015 1 . ASN 111 111 6015 1 . PHE 112 112 6015 1 . ASN 113 113 6015 1 . LEU 114 114 6015 1 . THR 115 115 6015 1 . VAL 116 116 6015 1 . HIS 117 117 6015 1 . GLU 118 118 6015 1 . ALA 119 119 6015 1 . MET 120 120 6015 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 6015 _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 $cC1_domain . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . . . . . . . . . . 6015 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 6015 _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 $cC1_domain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6015 _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 'cC1 domain' . . . 1 $cC1_domain . . 0.90 . . mM . . . . 6015 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 6015 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 n/a 6015 1 temperature 298 0.2 K 6015 1 'ionic strength' 0.1 0.02 M 6015 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 6015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6015 _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 . 600 . . . 6015 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 6015 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 3 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 4 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 5 '3D 13C-1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 6 '3D 1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 7 '3D 1H-13C-1H HCCH-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 8 '3D CBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 9 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 10 '3D HBHACBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 11 '3D HBHACBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 12 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 13 '3D 13C-1H-1H TOCSY Aromatics' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 1 14 '3D 13C-1H-1H NOESY Aromatics' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6015 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 6015 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ 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 6015 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 13C-1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HBHACBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D HBHACBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 13C-1H-1H TOCSY Aromatics' _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_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6015 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D 13C-1H-1H NOESY Aromatics' _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 6015 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6015 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6015 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6015 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 6015 _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 . 6015 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 11 11 ASP N N 15 123.307 0.050 . 1 . . . . 1 . . . 6015 1 2 . 1 1 11 11 ASP H H 1 8.287 0.005 . 1 . . . . 1 . . . 6015 1 3 . 1 1 11 11 ASP CA C 13 54.609 0.050 . 1 . . . . 1 . . . 6015 1 4 . 1 1 11 11 ASP HA H 1 4.615 0.005 . 1 . . . . 1 . . . 6015 1 5 . 1 1 11 11 ASP C C 13 177.680 0.050 . 1 . . . . 1 . . . 6015 1 6 . 1 1 11 11 ASP CB C 13 41.459 0.050 . 1 . . . . 1 . . . 6015 1 7 . 1 1 11 11 ASP HB2 H 1 2.678 0.005 . 2 . . . . 1 . . . 6015 1 8 . 1 1 11 11 ASP HB3 H 1 2.587 0.005 . 2 . . . . 1 . . . 6015 1 9 . 1 1 12 12 ASP N N 15 122.523 0.050 . 1 . . . . 2 . . . 6015 1 10 . 1 1 12 12 ASP H H 1 8.115 0.005 . 1 . . . . 2 . . . 6015 1 11 . 1 1 12 12 ASP CA C 13 52.127 0.050 . 1 . . . . 2 . . . 6015 1 12 . 1 1 12 12 ASP HA H 1 4.899 0.005 . 1 . . . . 2 . . . 6015 1 13 . 1 1 12 12 ASP CB C 13 41.719 0.050 . 1 . . . . 2 . . . 6015 1 14 . 1 1 12 12 ASP HB2 H 1 2.803 0.005 . 2 . . . . 2 . . . 6015 1 15 . 1 1 12 12 ASP HB3 H 1 2.658 0.005 . 2 . . . . 2 . . . 6015 1 16 . 1 1 13 13 PRO CA C 13 63.788 0.050 . 1 . . . . 3 . . . 6015 1 17 . 1 1 13 13 PRO HA H 1 4.443 0.005 . 1 . . . . 3 . . . 6015 1 18 . 1 1 13 13 PRO CB C 13 32.400 0.050 . 1 . . . . 3 . . . 6015 1 19 . 1 1 13 13 PRO CD C 13 50.874 0.050 . 1 . . . . 3 . . . 6015 1 20 . 1 1 13 13 PRO HB2 H 1 2.301 0.005 . 1 . . . . 3 . . . 6015 1 21 . 1 1 13 13 PRO HD2 H 1 3.853 0.005 . 1 . . . . 3 . . . 6015 1 22 . 1 1 14 14 ILE N N 15 122.266 0.050 . 1 . . . . 4 . . . 6015 1 23 . 1 1 14 14 ILE H H 1 8.261 0.005 . 1 . . . . 4 . . . 6015 1 24 . 1 1 14 14 ILE CA C 13 62.851 0.050 . 1 . . . . 4 . . . 6015 1 25 . 1 1 14 14 ILE HA H 1 4.013 0.005 . 1 . . . . 4 . . . 6015 1 26 . 1 1 14 14 ILE C C 13 175.898 0.050 . 1 . . . . 4 . . . 6015 1 27 . 1 1 14 14 ILE CB C 13 38.096 0.050 . 1 . . . . 4 . . . 6015 1 28 . 1 1 14 14 ILE HB H 1 2.024 0.005 . 1 . . . . 4 . . . 6015 1 29 . 1 1 14 14 ILE CG1 C 13 28.346 0.050 . 1 . . . . 4 . . . 6015 1 30 . 1 1 14 14 ILE HG12 H 1 1.574 0.005 . 2 . . . . 4 . . . 6015 1 31 . 1 1 14 14 ILE HG13 H 1 1.234 0.005 . 2 . . . . 4 . . . 6015 1 32 . 1 1 14 14 ILE CG2 C 13 18.117 0.050 . 1 . . . . 4 . . . 6015 1 33 . 1 1 14 14 ILE HG21 H 1 0.922 0.005 . 1 . . . . 4 . . . 6015 1 34 . 1 1 14 14 ILE HG22 H 1 0.922 0.005 . 1 . . . . 4 . . . 6015 1 35 . 1 1 14 14 ILE HG23 H 1 0.922 0.005 . 1 . . . . 4 . . . 6015 1 36 . 1 1 14 14 ILE CD1 C 13 12.364 0.050 . 1 . . . . 4 . . . 6015 1 37 . 1 1 14 14 ILE HD11 H 1 0.955 0.005 . 1 . . . . 4 . . . 6015 1 38 . 1 1 14 14 ILE HD12 H 1 0.955 0.005 . 1 . . . . 4 . . . 6015 1 39 . 1 1 14 14 ILE HD13 H 1 0.955 0.005 . 1 . . . . 4 . . . 6015 1 40 . 1 1 15 15 GLY N N 15 109.005 0.050 . 1 . . . . 5 . . . 6015 1 41 . 1 1 15 15 GLY H H 1 8.141 0.005 . 1 . . . . 5 . . . 6015 1 42 . 1 1 15 15 GLY CA C 13 46.378 0.050 . 1 . . . . 5 . . . 6015 1 43 . 1 1 15 15 GLY C C 13 178.336 0.050 . 1 . . . . 5 . . . 6015 1 44 . 1 1 15 15 GLY HA2 H 1 3.857 0.005 . 1 . . . . 5 . . . 6015 1 45 . 1 1 16 16 LEU N N 15 121.542 0.050 . 1 . . . . 6 . . . 6015 1 46 . 1 1 16 16 LEU H H 1 8.448 0.005 . 1 . . . . 6 . . . 6015 1 47 . 1 1 16 16 LEU CA C 13 56.265 0.050 . 1 . . . . 6 . . . 6015 1 48 . 1 1 16 16 LEU HA H 1 4.446 0.005 . 1 . . . . 6 . . . 6015 1 49 . 1 1 16 16 LEU C C 13 175.901 0.050 . 1 . . . . 6 . . . 6015 1 50 . 1 1 16 16 LEU CB C 13 44.302 0.050 . 1 . . . . 6 . . . 6015 1 51 . 1 1 16 16 LEU HB2 H 1 1.316 0.005 . 2 . . . . 6 . . . 6015 1 52 . 1 1 16 16 LEU HB3 H 1 0.926 0.005 . 2 . . . . 6 . . . 6015 1 53 . 1 1 16 16 LEU CG C 13 26.959 0.050 . 1 . . . . 6 . . . 6015 1 54 . 1 1 16 16 LEU HG H 1 1.325 0.005 . 1 . . . . 6 . . . 6015 1 55 . 1 1 16 16 LEU CD1 C 13 23.685 0.050 . 2 . . . . 6 . . . 6015 1 56 . 1 1 16 16 LEU HD11 H 1 0.660 0.005 . 2 . . . . 6 . . . 6015 1 57 . 1 1 16 16 LEU HD12 H 1 0.660 0.005 . 2 . . . . 6 . . . 6015 1 58 . 1 1 16 16 LEU HD13 H 1 0.660 0.005 . 2 . . . . 6 . . . 6015 1 59 . 1 1 16 16 LEU CD2 C 13 25.822 0.050 . 2 . . . . 6 . . . 6015 1 60 . 1 1 16 16 LEU HD21 H 1 0.483 0.005 . 2 . . . . 6 . . . 6015 1 61 . 1 1 16 16 LEU HD22 H 1 0.483 0.005 . 2 . . . . 6 . . . 6015 1 62 . 1 1 16 16 LEU HD23 H 1 0.483 0.005 . 2 . . . . 6 . . . 6015 1 63 . 1 1 17 17 PHE N N 15 117.146 0.050 . 1 . . . . 7 . . . 6015 1 64 . 1 1 17 17 PHE H H 1 8.876 0.005 . 1 . . . . 7 . . . 6015 1 65 . 1 1 17 17 PHE CA C 13 60.117 0.050 . 1 . . . . 7 . . . 6015 1 66 . 1 1 17 17 PHE HA H 1 4.631 0.005 . 1 . . . . 7 . . . 6015 1 67 . 1 1 17 17 PHE C C 13 175.923 0.050 . 1 . . . . 7 . . . 6015 1 68 . 1 1 17 17 PHE CB C 13 39.906 0.050 . 1 . . . . 7 . . . 6015 1 69 . 1 1 17 17 PHE HB2 H 1 2.864 0.005 . 2 . . . . 7 . . . 6015 1 70 . 1 1 17 17 PHE HB3 H 1 2.581 0.005 . 2 . . . . 7 . . . 6015 1 71 . 1 1 17 17 PHE CD1 C 13 132.701 0.050 . 1 . . . . 7 . . . 6015 1 72 . 1 1 17 17 PHE HD1 H 1 7.307 0.005 . 1 . . . . 7 . . . 6015 1 73 . 1 1 18 18 VAL N N 15 124.525 0.050 . 1 . . . . 8 . . . 6015 1 74 . 1 1 18 18 VAL H H 1 9.051 0.005 . 1 . . . . 8 . . . 6015 1 75 . 1 1 18 18 VAL CA C 13 63.573 0.050 . 1 . . . . 8 . . . 6015 1 76 . 1 1 18 18 VAL HA H 1 4.174 0.005 . 1 . . . . 8 . . . 6015 1 77 . 1 1 18 18 VAL C C 13 176.645 0.050 . 1 . . . . 8 . . . 6015 1 78 . 1 1 18 18 VAL CB C 13 32.926 0.050 . 1 . . . . 8 . . . 6015 1 79 . 1 1 18 18 VAL HB H 1 1.821 0.005 . 1 . . . . 8 . . . 6015 1 80 . 1 1 18 18 VAL CG1 C 13 21.625 0.050 . 1 . . . . 8 . . . 6015 1 81 . 1 1 18 18 VAL HG11 H 1 0.947 0.005 . 1 . . . . 8 . . . 6015 1 82 . 1 1 18 18 VAL HG12 H 1 0.947 0.005 . 1 . . . . 8 . . . 6015 1 83 . 1 1 18 18 VAL HG13 H 1 0.947 0.005 . 1 . . . . 8 . . . 6015 1 84 . 1 1 19 19 MET N N 15 120.021 0.050 . 1 . . . . 9 . . . 6015 1 85 . 1 1 19 19 MET H H 1 7.885 0.005 . 1 . . . . 9 . . . 6015 1 86 . 1 1 19 19 MET CA C 13 56.323 0.050 . 1 . . . . 9 . . . 6015 1 87 . 1 1 19 19 MET HA H 1 4.642 0.005 . 1 . . . . 9 . . . 6015 1 88 . 1 1 19 19 MET C C 13 178.542 0.050 . 1 . . . . 9 . . . 6015 1 89 . 1 1 19 19 MET CB C 13 36.797 0.050 . 1 . . . . 9 . . . 6015 1 90 . 1 1 19 19 MET HB2 H 1 2.036 0.005 . 2 . . . . 9 . . . 6015 1 91 . 1 1 19 19 MET HB3 H 1 1.893 0.005 . 2 . . . . 9 . . . 6015 1 92 . 1 1 19 19 MET CG C 13 32.096 0.050 . 1 . . . . 9 . . . 6015 1 93 . 1 1 19 19 MET HG2 H 1 2.564 0.005 . 2 . . . . 9 . . . 6015 1 94 . 1 1 19 19 MET HG3 H 1 2.497 0.005 . 2 . . . . 9 . . . 6015 1 95 . 1 1 20 20 ARG N N 15 128.158 0.050 . 1 . . . . 10 . . . 6015 1 96 . 1 1 20 20 ARG H H 1 8.849 0.005 . 1 . . . . 10 . . . 6015 1 97 . 1 1 20 20 ARG CA C 13 54.054 0.050 . 1 . . . . 10 . . . 6015 1 98 . 1 1 20 20 ARG HA H 1 4.315 0.005 . 1 . . . . 10 . . . 6015 1 99 . 1 1 20 20 ARG CB C 13 30.049 0.050 . 1 . . . . 10 . . . 6015 1 100 . 1 1 20 20 ARG HB2 H 1 1.310 0.005 . 2 . . . . 10 . . . 6015 1 101 . 1 1 20 20 ARG HB3 H 1 1.250 0.005 . 2 . . . . 10 . . . 6015 1 102 . 1 1 21 21 PRO CA C 13 62.706 0.050 . 1 . . . . 11 . . . 6015 1 103 . 1 1 21 21 PRO HA H 1 4.798 0.005 . 1 . . . . 11 . . . 6015 1 104 . 1 1 21 21 PRO C C 13 177.651 0.050 . 1 . . . . 11 . . . 6015 1 105 . 1 1 21 21 PRO CB C 13 31.609 0.050 . 1 . . . . 11 . . . 6015 1 106 . 1 1 21 21 PRO HB2 H 1 1.604 0.005 . 2 . . . . 11 . . . 6015 1 107 . 1 1 21 21 PRO HB3 H 1 0.912 0.005 . 2 . . . . 11 . . . 6015 1 108 . 1 1 22 22 GLN N N 15 123.311 0.050 . 1 . . . . 12 . . . 6015 1 109 . 1 1 22 22 GLN H H 1 8.342 0.005 . 1 . . . . 12 . . . 6015 1 110 . 1 1 22 22 GLN CA C 13 53.844 0.050 . 1 . . . . 12 . . . 6015 1 111 . 1 1 22 22 GLN HA H 1 4.679 0.005 . 1 . . . . 12 . . . 6015 1 112 . 1 1 22 22 GLN C C 13 178.735 0.050 . 1 . . . . 12 . . . 6015 1 113 . 1 1 22 22 GLN CB C 13 32.181 0.050 . 1 . . . . 12 . . . 6015 1 114 . 1 1 22 22 GLN HB2 H 1 2.332 0.005 . 2 . . . . 12 . . . 6015 1 115 . 1 1 22 22 GLN HB3 H 1 1.969 0.005 . 2 . . . . 12 . . . 6015 1 116 . 1 1 22 22 GLN CG C 13 34.166 0.050 . 1 . . . . 12 . . . 6015 1 117 . 1 1 22 22 GLN NE2 N 15 115.137 0.050 . 1 . . . . 12 . . . 6015 1 118 . 1 1 22 22 GLN HE21 H 1 7.451 0.005 . 1 . . . . 12 . . . 6015 1 119 . 1 1 22 22 GLN HE22 H 1 6.921 0.005 . 1 . . . . 12 . . . 6015 1 120 . 1 1 22 22 GLN HG2 H 1 2.468 0.005 . 1 . . . . 12 . . . 6015 1 121 . 1 1 23 23 ASP N N 15 119.963 0.050 . 1 . . . . 13 . . . 6015 1 122 . 1 1 23 23 ASP H H 1 8.309 0.005 . 1 . . . . 13 . . . 6015 1 123 . 1 1 23 23 ASP CA C 13 55.691 0.050 . 1 . . . . 13 . . . 6015 1 124 . 1 1 23 23 ASP HA H 1 5.338 0.005 . 1 . . . . 13 . . . 6015 1 125 . 1 1 23 23 ASP C C 13 175.793 0.050 . 1 . . . . 13 . . . 6015 1 126 . 1 1 23 23 ASP CB C 13 41.719 0.050 . 1 . . . . 13 . . . 6015 1 127 . 1 1 23 23 ASP HB2 H 1 2.937 0.005 . 2 . . . . 13 . . . 6015 1 128 . 1 1 23 23 ASP HB3 H 1 2.683 0.005 . 2 . . . . 13 . . . 6015 1 129 . 1 1 24 24 GLY N N 15 107.388 0.050 . 1 . . . . 14 . . . 6015 1 130 . 1 1 24 24 GLY H H 1 9.181 0.005 . 1 . . . . 14 . . . 6015 1 131 . 1 1 24 24 GLY CA C 13 45.343 0.050 . 1 . . . . 14 . . . 6015 1 132 . 1 1 24 24 GLY HA2 H 1 4.933 0.005 . 1 . . . . 14 . . . 6015 1 133 . 1 1 24 24 GLY HA3 H 1 3.743 0.005 . 1 . . . . 14 . . . 6015 1 134 . 1 1 24 24 GLY C C 13 181.086 0.050 . 1 . . . . 14 . . . 6015 1 135 . 1 1 25 25 GLU N N 15 122.009 0.050 . 1 . . . . 15 . . . 6015 1 136 . 1 1 25 25 GLU H H 1 8.503 0.005 . 1 . . . . 15 . . . 6015 1 137 . 1 1 25 25 GLU CA C 13 54.587 0.050 . 1 . . . . 15 . . . 6015 1 138 . 1 1 25 25 GLU HA H 1 5.492 0.005 . 1 . . . . 15 . . . 6015 1 139 . 1 1 25 25 GLU C C 13 179.809 0.050 . 1 . . . . 15 . . . 6015 1 140 . 1 1 25 25 GLU CB C 13 33.695 0.050 . 1 . . . . 15 . . . 6015 1 141 . 1 1 25 25 GLU HB2 H 1 2.016 0.005 . 1 . . . . 15 . . . 6015 1 142 . 1 1 25 25 GLU HG2 H 1 2.277 0.005 . 1 . . . . 15 . . . 6015 1 143 . 1 1 26 26 VAL N N 15 121.303 0.050 . 1 . . . . 16 . . . 6015 1 144 . 1 1 26 26 VAL H H 1 8.590 0.005 . 1 . . . . 16 . . . 6015 1 145 . 1 1 26 26 VAL CA C 13 59.454 0.050 . 1 . . . . 16 . . . 6015 1 146 . 1 1 26 26 VAL HA H 1 4.580 0.005 . 1 . . . . 16 . . . 6015 1 147 . 1 1 26 26 VAL C C 13 181.206 0.050 . 1 . . . . 16 . . . 6015 1 148 . 1 1 26 26 VAL CB C 13 36.263 0.050 . 1 . . . . 16 . . . 6015 1 149 . 1 1 26 26 VAL HB H 1 1.792 0.005 . 1 . . . . 16 . . . 6015 1 150 . 1 1 26 26 VAL CG1 C 13 21.799 0.050 . 2 . . . . 16 . . . 6015 1 151 . 1 1 26 26 VAL HG11 H 1 0.960 0.005 . 2 . . . . 16 . . . 6015 1 152 . 1 1 26 26 VAL HG12 H 1 0.960 0.005 . 2 . . . . 16 . . . 6015 1 153 . 1 1 26 26 VAL HG13 H 1 0.960 0.005 . 2 . . . . 16 . . . 6015 1 154 . 1 1 26 26 VAL CG2 C 13 21.756 0.050 . 2 . . . . 16 . . . 6015 1 155 . 1 1 26 26 VAL HG21 H 1 0.602 0.005 . 2 . . . . 16 . . . 6015 1 156 . 1 1 26 26 VAL HG22 H 1 0.602 0.005 . 2 . . . . 16 . . . 6015 1 157 . 1 1 26 26 VAL HG23 H 1 0.602 0.005 . 2 . . . . 16 . . . 6015 1 158 . 1 1 27 27 THR N N 15 121.012 0.050 . 1 . . . . 17 . . . 6015 1 159 . 1 1 27 27 THR H H 1 7.898 0.005 . 1 . . . . 17 . . . 6015 1 160 . 1 1 27 27 THR CA C 13 61.607 0.050 . 1 . . . . 17 . . . 6015 1 161 . 1 1 27 27 THR HA H 1 4.730 0.005 . 1 . . . . 17 . . . 6015 1 162 . 1 1 27 27 THR C C 13 178.380 0.050 . 1 . . . . 17 . . . 6015 1 163 . 1 1 27 27 THR CB C 13 70.224 0.050 . 1 . . . . 17 . . . 6015 1 164 . 1 1 27 27 THR HB H 1 4.062 0.005 . 1 . . . . 17 . . . 6015 1 165 . 1 1 27 27 THR CG2 C 13 22.293 0.050 . 1 . . . . 17 . . . 6015 1 166 . 1 1 27 27 THR HG21 H 1 1.280 0.005 . 1 . . . . 17 . . . 6015 1 167 . 1 1 27 27 THR HG22 H 1 1.280 0.005 . 1 . . . . 17 . . . 6015 1 168 . 1 1 27 27 THR HG23 H 1 1.280 0.005 . 1 . . . . 17 . . . 6015 1 169 . 1 1 28 28 VAL N N 15 124.679 0.050 . 1 . . . . 18 . . . 6015 1 170 . 1 1 28 28 VAL H H 1 8.003 0.005 . 1 . . . . 18 . . . 6015 1 171 . 1 1 28 28 VAL CA C 13 64.530 0.050 . 1 . . . . 18 . . . 6015 1 172 . 1 1 28 28 VAL HA H 1 3.479 0.005 . 1 . . . . 18 . . . 6015 1 173 . 1 1 28 28 VAL C C 13 175.891 0.050 . 1 . . . . 18 . . . 6015 1 174 . 1 1 28 28 VAL CB C 13 31.884 0.050 . 1 . . . . 18 . . . 6015 1 175 . 1 1 28 28 VAL HB H 1 1.919 0.005 . 1 . . . . 18 . . . 6015 1 176 . 1 1 28 28 VAL CG1 C 13 21.183 0.050 . 2 . . . . 18 . . . 6015 1 177 . 1 1 28 28 VAL HG11 H 1 0.992 0.005 . 2 . . . . 18 . . . 6015 1 178 . 1 1 28 28 VAL HG12 H 1 0.992 0.005 . 2 . . . . 18 . . . 6015 1 179 . 1 1 28 28 VAL HG13 H 1 0.992 0.005 . 2 . . . . 18 . . . 6015 1 180 . 1 1 28 28 VAL CG2 C 13 23.287 0.050 . 2 . . . . 18 . . . 6015 1 181 . 1 1 28 28 VAL HG21 H 1 0.939 0.005 . 2 . . . . 18 . . . 6015 1 182 . 1 1 28 28 VAL HG22 H 1 0.939 0.005 . 2 . . . . 18 . . . 6015 1 183 . 1 1 28 28 VAL HG23 H 1 0.939 0.005 . 2 . . . . 18 . . . 6015 1 184 . 1 1 29 29 GLY N N 15 119.068 0.050 . 1 . . . . 19 . . . 6015 1 185 . 1 1 29 29 GLY H H 1 9.825 0.005 . 1 . . . . 19 . . . 6015 1 186 . 1 1 29 29 GLY CA C 13 44.825 0.050 . 1 . . . . 19 . . . 6015 1 187 . 1 1 29 29 GLY HA2 H 1 4.311 0.005 . 1 . . . . 19 . . . 6015 1 188 . 1 1 29 29 GLY HA3 H 1 4.250 0.005 . 1 . . . . 19 . . . 6015 1 189 . 1 1 29 29 GLY C C 13 177.367 0.050 . 1 . . . . 19 . . . 6015 1 190 . 1 1 30 30 GLY N N 15 112.197 0.050 . 1 . . . . 20 . . . 6015 1 191 . 1 1 30 30 GLY H H 1 8.823 0.005 . 1 . . . . 20 . . . 6015 1 192 . 1 1 30 30 GLY CA C 13 44.560 0.050 . 1 . . . . 20 . . . 6015 1 193 . 1 1 30 30 GLY HA2 H 1 4.376 0.005 . 1 . . . . 20 . . . 6015 1 194 . 1 1 30 30 GLY HA3 H 1 3.727 0.005 . 1 . . . . 20 . . . 6015 1 195 . 1 1 30 30 GLY C C 13 181.265 0.050 . 1 . . . . 20 . . . 6015 1 196 . 1 1 31 31 SER N N 15 112.638 0.050 . 1 . . . . 21 . . . 6015 1 197 . 1 1 31 31 SER H H 1 8.167 0.005 . 1 . . . . 21 . . . 6015 1 198 . 1 1 31 31 SER CA C 13 56.410 0.050 . 1 . . . . 21 . . . 6015 1 199 . 1 1 31 31 SER HA H 1 5.492 0.005 . 1 . . . . 21 . . . 6015 1 200 . 1 1 31 31 SER C C 13 180.636 0.050 . 1 . . . . 21 . . . 6015 1 201 . 1 1 31 31 SER CB C 13 66.568 0.050 . 1 . . . . 21 . . . 6015 1 202 . 1 1 31 31 SER HB2 H 1 3.870 0.005 . 2 . . . . 21 . . . 6015 1 203 . 1 1 31 31 SER HB3 H 1 3.751 0.005 . 2 . . . . 21 . . . 6015 1 204 . 1 1 32 32 ILE N N 15 123.333 0.050 . 1 . . . . 22 . . . 6015 1 205 . 1 1 32 32 ILE H H 1 8.888 0.005 . 1 . . . . 22 . . . 6015 1 206 . 1 1 32 32 ILE CA C 13 60.710 0.050 . 1 . . . . 22 . . . 6015 1 207 . 1 1 32 32 ILE HA H 1 4.342 0.005 . 1 . . . . 22 . . . 6015 1 208 . 1 1 32 32 ILE C C 13 182.382 0.050 . 1 . . . . 22 . . . 6015 1 209 . 1 1 32 32 ILE CB C 13 41.201 0.050 . 1 . . . . 22 . . . 6015 1 210 . 1 1 32 32 ILE HB H 1 1.515 0.005 . 1 . . . . 22 . . . 6015 1 211 . 1 1 32 32 ILE CG1 C 13 28.806 0.050 . 1 . . . . 22 . . . 6015 1 212 . 1 1 32 32 ILE HG12 H 1 1.231 0.005 . 2 . . . . 22 . . . 6015 1 213 . 1 1 32 32 ILE HG13 H 1 0.086 0.005 . 2 . . . . 22 . . . 6015 1 214 . 1 1 32 32 ILE CG2 C 13 15.203 0.050 . 1 . . . . 22 . . . 6015 1 215 . 1 1 32 32 ILE HG21 H 1 0.583 0.005 . 1 . . . . 22 . . . 6015 1 216 . 1 1 32 32 ILE HG22 H 1 0.583 0.005 . 1 . . . . 22 . . . 6015 1 217 . 1 1 32 32 ILE HG23 H 1 0.583 0.005 . 1 . . . . 22 . . . 6015 1 218 . 1 1 32 32 ILE CD1 C 13 15.473 0.050 . 1 . . . . 22 . . . 6015 1 219 . 1 1 32 32 ILE HD11 H 1 0.527 0.005 . 1 . . . . 22 . . . 6015 1 220 . 1 1 32 32 ILE HD12 H 1 0.527 0.005 . 1 . . . . 22 . . . 6015 1 221 . 1 1 32 32 ILE HD13 H 1 0.527 0.005 . 1 . . . . 22 . . . 6015 1 222 . 1 1 33 33 THR N N 15 124.072 0.050 . 1 . . . . 23 . . . 6015 1 223 . 1 1 33 33 THR H H 1 7.913 0.005 . 1 . . . . 23 . . . 6015 1 224 . 1 1 33 33 THR CA C 13 61.064 0.050 . 1 . . . . 23 . . . 6015 1 225 . 1 1 33 33 THR HA H 1 5.100 0.005 . 1 . . . . 23 . . . 6015 1 226 . 1 1 33 33 THR C C 13 179.540 0.050 . 1 . . . . 23 . . . 6015 1 227 . 1 1 33 33 THR CB C 13 71.331 0.050 . 1 . . . . 23 . . . 6015 1 228 . 1 1 33 33 THR HB H 1 3.583 0.005 . 1 . . . . 23 . . . 6015 1 229 . 1 1 33 33 THR CG2 C 13 22.028 0.050 . 1 . . . . 23 . . . 6015 1 230 . 1 1 33 33 THR HG21 H 1 0.770 0.005 . 1 . . . . 23 . . . 6015 1 231 . 1 1 33 33 THR HG22 H 1 0.770 0.005 . 1 . . . . 23 . . . 6015 1 232 . 1 1 33 33 THR HG23 H 1 0.770 0.005 . 1 . . . . 23 . . . 6015 1 233 . 1 1 34 34 PHE N N 15 128.198 0.050 . 1 . . . . 24 . . . 6015 1 234 . 1 1 34 34 PHE H H 1 9.238 0.005 . 1 . . . . 24 . . . 6015 1 235 . 1 1 34 34 PHE CA C 13 57.236 0.050 . 1 . . . . 24 . . . 6015 1 236 . 1 1 34 34 PHE HA H 1 4.619 0.005 . 1 . . . . 24 . . . 6015 1 237 . 1 1 34 34 PHE C C 13 178.777 0.050 . 1 . . . . 24 . . . 6015 1 238 . 1 1 34 34 PHE CB C 13 42.237 0.050 . 1 . . . . 24 . . . 6015 1 239 . 1 1 34 34 PHE HB2 H 1 2.426 0.005 . 1 . . . . 24 . . . 6015 1 240 . 1 1 34 34 PHE HD1 H 1 6.935 0.005 . 1 . . . . 24 . . . 6015 1 241 . 1 1 35 35 SER N N 15 115.912 0.050 . 1 . . . . 25 . . . 6015 1 242 . 1 1 35 35 SER H H 1 8.396 0.005 . 1 . . . . 25 . . . 6015 1 243 . 1 1 35 35 SER CA C 13 57.458 0.050 . 1 . . . . 25 . . . 6015 1 244 . 1 1 35 35 SER HA H 1 5.686 0.005 . 1 . . . . 25 . . . 6015 1 245 . 1 1 35 35 SER C C 13 181.391 0.050 . 1 . . . . 25 . . . 6015 1 246 . 1 1 35 35 SER CB C 13 66.310 0.050 . 1 . . . . 25 . . . 6015 1 247 . 1 1 35 35 SER HB2 H 1 3.712 0.005 . 2 . . . . 25 . . . 6015 1 248 . 1 1 35 35 SER HB3 H 1 3.599 0.005 . 2 . . . . 25 . . . 6015 1 249 . 1 1 36 36 ALA N N 15 124.205 0.050 . 1 . . . . 26 . . . 6015 1 250 . 1 1 36 36 ALA H H 1 9.495 0.005 . 1 . . . . 26 . . . 6015 1 251 . 1 1 36 36 ALA CA C 13 50.335 0.050 . 1 . . . . 26 . . . 6015 1 252 . 1 1 36 36 ALA HA H 1 4.916 0.005 . 1 . . . . 26 . . . 6015 1 253 . 1 1 36 36 ALA C C 13 180.348 0.050 . 1 . . . . 26 . . . 6015 1 254 . 1 1 36 36 ALA CB C 13 23.600 0.050 . 1 . . . . 26 . . . 6015 1 255 . 1 1 36 36 ALA HB1 H 1 1.455 0.005 . 1 . . . . 26 . . . 6015 1 256 . 1 1 36 36 ALA HB2 H 1 1.455 0.005 . 1 . . . . 26 . . . 6015 1 257 . 1 1 36 36 ALA HB3 H 1 1.455 0.005 . 1 . . . . 26 . . . 6015 1 258 . 1 1 37 37 ARG N N 15 120.496 0.050 . 1 . . . . 27 . . . 6015 1 259 . 1 1 37 37 ARG H H 1 8.891 0.005 . 1 . . . . 27 . . . 6015 1 260 . 1 1 37 37 ARG CA C 13 54.840 0.050 . 1 . . . . 27 . . . 6015 1 261 . 1 1 37 37 ARG HA H 1 5.831 0.005 . 1 . . . . 27 . . . 6015 1 262 . 1 1 37 37 ARG C C 13 176.920 0.050 . 1 . . . . 27 . . . 6015 1 263 . 1 1 37 37 ARG CB C 13 33.719 0.050 . 1 . . . . 27 . . . 6015 1 264 . 1 1 37 37 ARG CG C 13 29.162 0.050 . 1 . . . . 27 . . . 6015 1 265 . 1 1 37 37 ARG CD C 13 43.598 0.050 . 1 . . . . 27 . . . 6015 1 266 . 1 1 37 37 ARG HB2 H 1 1.575 0.005 . 1 . . . . 27 . . . 6015 1 267 . 1 1 37 37 ARG HG2 H 1 1.690 0.005 . 1 . . . . 27 . . . 6015 1 268 . 1 1 37 37 ARG HD2 H 1 3.114 0.005 . 1 . . . . 27 . . . 6015 1 269 . 1 1 38 38 VAL N N 15 127.469 0.050 . 1 . . . . 28 . . . 6015 1 270 . 1 1 38 38 VAL H H 1 9.672 0.005 . 1 . . . . 28 . . . 6015 1 271 . 1 1 38 38 VAL CA C 13 60.633 0.050 . 1 . . . . 28 . . . 6015 1 272 . 1 1 38 38 VAL HA H 1 4.898 0.005 . 1 . . . . 28 . . . 6015 1 273 . 1 1 38 38 VAL C C 13 178.792 0.050 . 1 . . . . 28 . . . 6015 1 274 . 1 1 38 38 VAL CB C 13 36.696 0.050 . 1 . . . . 28 . . . 6015 1 275 . 1 1 38 38 VAL HB H 1 1.957 0.005 . 1 . . . . 28 . . . 6015 1 276 . 1 1 38 38 VAL CG1 C 13 21.500 0.050 . 2 . . . . 28 . . . 6015 1 277 . 1 1 38 38 VAL HG11 H 1 0.831 0.005 . 2 . . . . 28 . . . 6015 1 278 . 1 1 38 38 VAL HG12 H 1 0.831 0.005 . 2 . . . . 28 . . . 6015 1 279 . 1 1 38 38 VAL HG13 H 1 0.831 0.005 . 2 . . . . 28 . . . 6015 1 280 . 1 1 38 38 VAL CG2 C 13 21.958 0.050 . 2 . . . . 28 . . . 6015 1 281 . 1 1 38 38 VAL HG21 H 1 0.631 0.005 . 2 . . . . 28 . . . 6015 1 282 . 1 1 38 38 VAL HG22 H 1 0.631 0.005 . 2 . . . . 28 . . . 6015 1 283 . 1 1 38 38 VAL HG23 H 1 0.631 0.005 . 2 . . . . 28 . . . 6015 1 284 . 1 1 39 39 ALA N N 15 132.658 0.050 . 1 . . . . 29 . . . 6015 1 285 . 1 1 39 39 ALA H H 1 8.853 0.005 . 1 . . . . 29 . . . 6015 1 286 . 1 1 39 39 ALA CA C 13 53.911 0.050 . 1 . . . . 29 . . . 6015 1 287 . 1 1 39 39 ALA HA H 1 4.385 0.005 . 1 . . . . 29 . . . 6015 1 288 . 1 1 39 39 ALA C C 13 176.017 0.050 . 1 . . . . 29 . . . 6015 1 289 . 1 1 39 39 ALA CB C 13 19.199 0.050 . 1 . . . . 29 . . . 6015 1 290 . 1 1 39 39 ALA HB1 H 1 1.510 0.005 . 1 . . . . 29 . . . 6015 1 291 . 1 1 39 39 ALA HB2 H 1 1.510 0.005 . 1 . . . . 29 . . . 6015 1 292 . 1 1 39 39 ALA HB3 H 1 1.510 0.005 . 1 . . . . 29 . . . 6015 1 293 . 1 1 40 40 GLY N N 15 111.675 0.050 . 1 . . . . 30 . . . 6015 1 294 . 1 1 40 40 GLY H H 1 8.589 0.005 . 1 . . . . 30 . . . 6015 1 295 . 1 1 40 40 GLY CA C 13 46.119 0.050 . 1 . . . . 30 . . . 6015 1 296 . 1 1 40 40 GLY HA2 H 1 4.673 0.005 . 1 . . . . 30 . . . 6015 1 297 . 1 1 40 40 GLY HA3 H 1 3.945 0.005 . 1 . . . . 30 . . . 6015 1 298 . 1 1 40 40 GLY C C 13 177.302 0.050 . 1 . . . . 30 . . . 6015 1 299 . 1 1 41 41 ALA N N 15 125.890 0.050 . 1 . . . . 31 . . . 6015 1 300 . 1 1 41 41 ALA H H 1 8.415 0.005 . 1 . . . . 31 . . . 6015 1 301 . 1 1 41 41 ALA CA C 13 55.387 0.050 . 1 . . . . 31 . . . 6015 1 302 . 1 1 41 41 ALA HA H 1 4.164 0.005 . 1 . . . . 31 . . . 6015 1 303 . 1 1 41 41 ALA CB C 13 19.203 0.050 . 1 . . . . 31 . . . 6015 1 304 . 1 1 41 41 ALA HB1 H 1 1.525 0.005 . 1 . . . . 31 . . . 6015 1 305 . 1 1 41 41 ALA HB2 H 1 1.525 0.005 . 1 . . . . 31 . . . 6015 1 306 . 1 1 41 41 ALA HB3 H 1 1.525 0.005 . 1 . . . . 31 . . . 6015 1 307 . 1 1 42 42 SER N N 15 112.555 0.050 . 1 . . . . 32 . . . 6015 1 308 . 1 1 42 42 SER H H 1 8.559 0.005 . 1 . . . . 32 . . . 6015 1 309 . 1 1 42 42 SER CA C 13 58.281 0.050 . 1 . . . . 32 . . . 6015 1 310 . 1 1 42 42 SER HA H 1 4.515 0.005 . 1 . . . . 32 . . . 6015 1 311 . 1 1 42 42 SER C C 13 178.936 0.050 . 1 . . . . 32 . . . 6015 1 312 . 1 1 42 42 SER CB C 13 63.723 0.050 . 1 . . . . 32 . . . 6015 1 313 . 1 1 42 42 SER HB2 H 1 3.983 0.005 . 2 . . . . 32 . . . 6015 1 314 . 1 1 42 42 SER HB3 H 1 3.926 0.005 . 2 . . . . 32 . . . 6015 1 315 . 1 1 43 43 LEU N N 15 122.562 0.050 . 1 . . . . 33 . . . 6015 1 316 . 1 1 43 43 LEU H H 1 7.609 0.005 . 1 . . . . 33 . . . 6015 1 317 . 1 1 43 43 LEU CA C 13 54.911 0.050 . 1 . . . . 33 . . . 6015 1 318 . 1 1 43 43 LEU HA H 1 4.456 0.005 . 1 . . . . 33 . . . 6015 1 319 . 1 1 43 43 LEU C C 13 175.581 0.050 . 1 . . . . 33 . . . 6015 1 320 . 1 1 43 43 LEU CB C 13 42.240 0.050 . 1 . . . . 33 . . . 6015 1 321 . 1 1 43 43 LEU HB2 H 1 1.815 0.005 . 2 . . . . 33 . . . 6015 1 322 . 1 1 43 43 LEU HB3 H 1 1.718 0.005 . 2 . . . . 33 . . . 6015 1 323 . 1 1 43 43 LEU CG C 13 26.029 0.050 . 1 . . . . 33 . . . 6015 1 324 . 1 1 43 43 LEU HG H 1 0.911 0.005 . 1 . . . . 33 . . . 6015 1 325 . 1 1 43 43 LEU CD1 C 13 23.026 0.050 . 1 . . . . 33 . . . 6015 1 326 . 1 1 43 43 LEU HD11 H 1 0.865 0.005 . 1 . . . . 33 . . . 6015 1 327 . 1 1 43 43 LEU HD12 H 1 0.865 0.005 . 1 . . . . 33 . . . 6015 1 328 . 1 1 43 43 LEU HD13 H 1 0.865 0.005 . 1 . . . . 33 . . . 6015 1 329 . 1 1 44 44 LEU N N 15 124.029 0.050 . 1 . . . . 34 . . . 6015 1 330 . 1 1 44 44 LEU H H 1 8.673 0.005 . 1 . . . . 34 . . . 6015 1 331 . 1 1 44 44 LEU CA C 13 55.966 0.050 . 1 . . . . 34 . . . 6015 1 332 . 1 1 44 44 LEU HA H 1 4.295 0.005 . 1 . . . . 34 . . . 6015 1 333 . 1 1 44 44 LEU C C 13 176.405 0.050 . 1 . . . . 34 . . . 6015 1 334 . 1 1 44 44 LEU CB C 13 42.694 0.050 . 1 . . . . 34 . . . 6015 1 335 . 1 1 44 44 LEU CG C 13 25.121 0.050 . 1 . . . . 34 . . . 6015 1 336 . 1 1 44 44 LEU HG H 1 0.929 0.005 . 1 . . . . 34 . . . 6015 1 337 . 1 1 44 44 LEU HB2 H 1 1.648 0.005 . 1 . . . . 34 . . . 6015 1 338 . 1 1 44 44 LEU CD1 C 13 23.295 0.050 . 1 . . . . 34 . . . 6015 1 339 . 1 1 44 44 LEU HD11 H 1 0.862 0.005 . 1 . . . . 34 . . . 6015 1 340 . 1 1 44 44 LEU HD12 H 1 0.862 0.005 . 1 . . . . 34 . . . 6015 1 341 . 1 1 44 44 LEU HD13 H 1 0.862 0.005 . 1 . . . . 34 . . . 6015 1 342 . 1 1 45 45 LYS N N 15 119.362 0.050 . 1 . . . . 35 . . . 6015 1 343 . 1 1 45 45 LYS H H 1 7.509 0.005 . 1 . . . . 35 . . . 6015 1 344 . 1 1 45 45 LYS CA C 13 53.118 0.050 . 1 . . . . 35 . . . 6015 1 345 . 1 1 45 45 LYS HA H 1 4.664 0.005 . 1 . . . . 35 . . . 6015 1 346 . 1 1 45 45 LYS CB C 13 33.954 0.050 . 1 . . . . 35 . . . 6015 1 347 . 1 1 45 45 LYS CG C 13 24.514 0.050 . 1 . . . . 35 . . . 6015 1 348 . 1 1 45 45 LYS CD C 13 28.999 0.050 . 1 . . . . 35 . . . 6015 1 349 . 1 1 45 45 LYS CE C 13 42.349 0.050 . 1 . . . . 35 . . . 6015 1 350 . 1 1 45 45 LYS HB2 H 1 1.779 0.005 . 1 . . . . 35 . . . 6015 1 351 . 1 1 45 45 LYS HG2 H 1 1.348 0.005 . 1 . . . . 35 . . . 6015 1 352 . 1 1 45 45 LYS HD2 H 1 1.639 0.005 . 1 . . . . 35 . . . 6015 1 353 . 1 1 45 45 LYS HE2 H 1 2.950 0.005 . 1 . . . . 35 . . . 6015 1 354 . 1 1 46 46 PRO CA C 13 61.554 0.050 . 1 . . . . 36 . . . 6015 1 355 . 1 1 46 46 PRO HA H 1 4.013 0.005 . 1 . . . . 36 . . . 6015 1 356 . 1 1 46 46 PRO CB C 13 30.651 0.050 . 1 . . . . 36 . . . 6015 1 357 . 1 1 46 46 PRO HB2 H 1 2.090 0.005 . 2 . . . . 36 . . . 6015 1 358 . 1 1 46 46 PRO HB3 H 1 1.632 0.005 . 2 . . . . 36 . . . 6015 1 359 . 1 1 46 46 PRO CG C 13 27.776 0.050 . 1 . . . . 36 . . . 6015 1 360 . 1 1 46 46 PRO HG2 H 1 2.045 0.005 . 2 . . . . 36 . . . 6015 1 361 . 1 1 46 46 PRO HG3 H 1 1.964 0.005 . 2 . . . . 36 . . . 6015 1 362 . 1 1 46 46 PRO CD C 13 50.586 0.050 . 1 . . . . 36 . . . 6015 1 363 . 1 1 46 46 PRO HD2 H 1 3.726 0.005 . 2 . . . . 36 . . . 6015 1 364 . 1 1 46 46 PRO HD3 H 1 3.498 0.005 . 2 . . . . 36 . . . 6015 1 365 . 1 1 47 47 PRO CA C 13 61.995 0.050 . 1 . . . . 37 . . . 6015 1 366 . 1 1 47 47 PRO HA H 1 4.490 0.005 . 1 . . . . 37 . . . 6015 1 367 . 1 1 47 47 PRO C C 13 179.146 0.050 . 1 . . . . 37 . . . 6015 1 368 . 1 1 47 47 PRO CB C 13 31.887 0.050 . 1 . . . . 37 . . . 6015 1 369 . 1 1 47 47 PRO HB2 H 1 1.622 0.005 . 2 . . . . 37 . . . 6015 1 370 . 1 1 47 47 PRO HB3 H 1 1.365 0.005 . 2 . . . . 37 . . . 6015 1 371 . 1 1 47 47 PRO CG C 13 26.562 0.050 . 1 . . . . 37 . . . 6015 1 372 . 1 1 47 47 PRO HG2 H 1 1.499 0.005 . 2 . . . . 37 . . . 6015 1 373 . 1 1 47 47 PRO HG3 H 1 1.356 0.005 . 2 . . . . 37 . . . 6015 1 374 . 1 1 47 47 PRO CD C 13 49.109 0.050 . 1 . . . . 37 . . . 6015 1 375 . 1 1 47 47 PRO HD2 H 1 2.855 0.005 . 2 . . . . 37 . . . 6015 1 376 . 1 1 47 47 PRO HD3 H 1 2.361 0.005 . 2 . . . . 37 . . . 6015 1 377 . 1 1 48 48 VAL N N 15 121.457 0.050 . 1 . . . . 38 . . . 6015 1 378 . 1 1 48 48 VAL H H 1 8.371 0.005 . 1 . . . . 38 . . . 6015 1 379 . 1 1 48 48 VAL CA C 13 62.419 0.050 . 1 . . . . 38 . . . 6015 1 380 . 1 1 48 48 VAL HA H 1 3.894 0.005 . 1 . . . . 38 . . . 6015 1 381 . 1 1 48 48 VAL C C 13 178.200 0.050 . 1 . . . . 38 . . . 6015 1 382 . 1 1 48 48 VAL CB C 13 32.918 0.050 . 1 . . . . 38 . . . 6015 1 383 . 1 1 48 48 VAL HB H 1 1.890 0.005 . 1 . . . . 38 . . . 6015 1 384 . 1 1 48 48 VAL CG1 C 13 21.394 0.050 . 2 . . . . 38 . . . 6015 1 385 . 1 1 48 48 VAL HG11 H 1 0.842 0.005 . 2 . . . . 38 . . . 6015 1 386 . 1 1 48 48 VAL HG12 H 1 0.842 0.005 . 2 . . . . 38 . . . 6015 1 387 . 1 1 48 48 VAL HG13 H 1 0.842 0.005 . 2 . . . . 38 . . . 6015 1 388 . 1 1 48 48 VAL CG2 C 13 21.284 0.050 . 2 . . . . 38 . . . 6015 1 389 . 1 1 48 48 VAL HG21 H 1 0.790 0.005 . 2 . . . . 38 . . . 6015 1 390 . 1 1 48 48 VAL HG22 H 1 0.790 0.005 . 2 . . . . 38 . . . 6015 1 391 . 1 1 48 48 VAL HG23 H 1 0.790 0.005 . 2 . . . . 38 . . . 6015 1 392 . 1 1 49 49 VAL N N 15 129.499 0.050 . 1 . . . . 39 . . . 6015 1 393 . 1 1 49 49 VAL H H 1 7.890 0.005 . 1 . . . . 39 . . . 6015 1 394 . 1 1 49 49 VAL CA C 13 60.004 0.050 . 1 . . . . 39 . . . 6015 1 395 . 1 1 49 49 VAL HA H 1 4.800 0.005 . 1 . . . . 39 . . . 6015 1 396 . 1 1 49 49 VAL C C 13 178.417 0.050 . 1 . . . . 39 . . . 6015 1 397 . 1 1 49 49 VAL CB C 13 34.725 0.050 . 1 . . . . 39 . . . 6015 1 398 . 1 1 49 49 VAL HB H 1 0.582 0.005 . 1 . . . . 39 . . . 6015 1 399 . 1 1 49 49 VAL CG1 C 13 19.992 0.050 . 2 . . . . 39 . . . 6015 1 400 . 1 1 49 49 VAL HG11 H 1 -0.081 0.005 . 2 . . . . 39 . . . 6015 1 401 . 1 1 49 49 VAL HG12 H 1 -0.081 0.005 . 2 . . . . 39 . . . 6015 1 402 . 1 1 49 49 VAL HG13 H 1 -0.081 0.005 . 2 . . . . 39 . . . 6015 1 403 . 1 1 49 49 VAL CG2 C 13 21.644 0.050 . 2 . . . . 39 . . . 6015 1 404 . 1 1 49 49 VAL HG21 H 1 -0.460 0.005 . 2 . . . . 39 . . . 6015 1 405 . 1 1 49 49 VAL HG22 H 1 -0.460 0.005 . 2 . . . . 39 . . . 6015 1 406 . 1 1 49 49 VAL HG23 H 1 -0.460 0.005 . 2 . . . . 39 . . . 6015 1 407 . 1 1 50 50 LYS N N 15 128.309 0.050 . 1 . . . . 40 . . . 6015 1 408 . 1 1 50 50 LYS H H 1 8.692 0.005 . 1 . . . . 40 . . . 6015 1 409 . 1 1 50 50 LYS CA C 13 54.420 0.050 . 1 . . . . 40 . . . 6015 1 410 . 1 1 50 50 LYS HA H 1 4.547 0.005 . 1 . . . . 40 . . . 6015 1 411 . 1 1 50 50 LYS C C 13 179.771 0.050 . 1 . . . . 40 . . . 6015 1 412 . 1 1 50 50 LYS CB C 13 38.103 0.050 . 1 . . . . 40 . . . 6015 1 413 . 1 1 50 50 LYS HB2 H 1 1.606 0.005 . 2 . . . . 40 . . . 6015 1 414 . 1 1 50 50 LYS HB3 H 1 1.342 0.005 . 2 . . . . 40 . . . 6015 1 415 . 1 1 50 50 LYS CG C 13 25.732 0.050 . 1 . . . . 40 . . . 6015 1 416 . 1 1 50 50 LYS CD C 13 29.545 0.050 . 1 . . . . 40 . . . 6015 1 417 . 1 1 50 50 LYS HG2 H 1 1.249 0.005 . 1 . . . . 40 . . . 6015 1 418 . 1 1 50 50 LYS HD2 H 1 1.689 0.005 . 1 . . . . 40 . . . 6015 1 419 . 1 1 51 51 TRP N N 15 124.274 0.050 . 1 . . . . 41 . . . 6015 1 420 . 1 1 51 51 TRP H H 1 9.307 0.005 . 1 . . . . 41 . . . 6015 1 421 . 1 1 51 51 TRP CA C 13 54.888 0.050 . 1 . . . . 41 . . . 6015 1 422 . 1 1 51 51 TRP HA H 1 5.469 0.005 . 1 . . . . 41 . . . 6015 1 423 . 1 1 51 51 TRP C C 13 178.190 0.050 . 1 . . . . 41 . . . 6015 1 424 . 1 1 51 51 TRP CB C 13 32.151 0.050 . 1 . . . . 41 . . . 6015 1 425 . 1 1 51 51 TRP HB2 H 1 2.966 0.005 . 2 . . . . 41 . . . 6015 1 426 . 1 1 51 51 TRP HB3 H 1 3.150 0.005 . 2 . . . . 41 . . . 6015 1 427 . 1 1 51 51 TRP HD1 H 1 7.129 0.005 . 2 . . . . 41 . . . 6015 1 428 . 1 1 51 51 TRP NE1 N 15 132.630 0.050 . 1 . . . . 41 . . . 6015 1 429 . 1 1 51 51 TRP HE1 H 1 10.779 0.005 . 1 . . . . 41 . . . 6015 1 430 . 1 1 51 51 TRP CZ2 C 13 110.815 0.050 . 1 . . . . 41 . . . 6015 1 431 . 1 1 51 51 TRP HZ2 H 1 7.306 0.005 . 1 . . . . 41 . . . 6015 1 432 . 1 1 52 52 PHE N N 15 120.510 0.050 . 1 . . . . 42 . . . 6015 1 433 . 1 1 52 52 PHE H H 1 9.445 0.005 . 1 . . . . 42 . . . 6015 1 434 . 1 1 52 52 PHE CA C 13 56.034 0.050 . 1 . . . . 42 . . . 6015 1 435 . 1 1 52 52 PHE HA H 1 5.783 0.005 . 1 . . . . 42 . . . 6015 1 436 . 1 1 52 52 PHE C C 13 177.263 0.050 . 1 . . . . 42 . . . 6015 1 437 . 1 1 52 52 PHE CB C 13 44.314 0.050 . 1 . . . . 42 . . . 6015 1 438 . 1 1 52 52 PHE HB2 H 1 2.659 0.005 . 2 . . . . 42 . . . 6015 1 439 . 1 1 52 52 PHE HB3 H 1 2.466 0.005 . 2 . . . . 42 . . . 6015 1 440 . 1 1 52 52 PHE CD1 C 13 131.362 0.050 . 1 . . . . 42 . . . 6015 1 441 . 1 1 52 52 PHE HD1 H 1 6.695 0.005 . 1 . . . . 42 . . . 6015 1 442 . 1 1 52 52 PHE CE1 C 13 131.408 0.050 . 1 . . . . 42 . . . 6015 1 443 . 1 1 52 52 PHE HE1 H 1 7.081 0.005 . 1 . . . . 42 . . . 6015 1 444 . 1 1 53 53 LYS N N 15 121.470 0.050 . 1 . . . . 43 . . . 6015 1 445 . 1 1 53 53 LYS H H 1 8.627 0.005 . 1 . . . . 43 . . . 6015 1 446 . 1 1 53 53 LYS CA C 13 55.618 0.050 . 1 . . . . 43 . . . 6015 1 447 . 1 1 53 53 LYS HA H 1 4.131 0.005 . 1 . . . . 43 . . . 6015 1 448 . 1 1 53 53 LYS C C 13 176.935 0.050 . 1 . . . . 43 . . . 6015 1 449 . 1 1 53 53 LYS CB C 13 35.491 0.050 . 1 . . . . 43 . . . 6015 1 450 . 1 1 53 53 LYS HB2 H 1 1.455 0.005 . 2 . . . . 43 . . . 6015 1 451 . 1 1 53 53 LYS HB3 H 1 1.215 0.005 . 2 . . . . 43 . . . 6015 1 452 . 1 1 53 53 LYS CG C 13 26.068 0.050 . 1 . . . . 43 . . . 6015 1 453 . 1 1 53 53 LYS HG2 H 1 0.998 0.005 . 2 . . . . 43 . . . 6015 1 454 . 1 1 53 53 LYS HG3 H 1 0.081 0.005 . 2 . . . . 43 . . . 6015 1 455 . 1 1 53 53 LYS CE C 13 31.566 0.050 . 1 . . . . 43 . . . 6015 1 456 . 1 1 53 53 LYS HE2 H 1 2.887 0.005 . 1 . . . . 43 . . . 6015 1 457 . 1 1 53 53 LYS HE3 H 1 2.527 0.005 . 1 . . . . 43 . . . 6015 1 458 . 1 1 53 53 LYS HD2 H 1 1.317 0.005 . 1 . . . . 43 . . . 6015 1 459 . 1 1 54 54 GLY N N 15 116.567 0.050 . 1 . . . . 44 . . . 6015 1 460 . 1 1 54 54 GLY H H 1 8.209 0.005 . 1 . . . . 44 . . . 6015 1 461 . 1 1 54 54 GLY CA C 13 45.597 0.050 . 1 . . . . 44 . . . 6015 1 462 . 1 1 54 54 GLY HA2 H 1 3.816 0.005 . 1 . . . . 44 . . . 6015 1 463 . 1 1 54 54 GLY HA3 H 1 3.463 0.005 . 1 . . . . 44 . . . 6015 1 464 . 1 1 54 54 GLY C C 13 179.606 0.050 . 1 . . . . 44 . . . 6015 1 465 . 1 1 55 55 LYS N N 15 122.445 0.050 . 1 . . . . 45 . . . 6015 1 466 . 1 1 55 55 LYS H H 1 8.196 0.005 . 1 . . . . 45 . . . 6015 1 467 . 1 1 55 55 LYS CA C 13 59.414 0.050 . 1 . . . . 45 . . . 6015 1 468 . 1 1 55 55 LYS HA H 1 3.486 0.005 . 1 . . . . 45 . . . 6015 1 469 . 1 1 55 55 LYS C C 13 174.377 0.050 . 1 . . . . 45 . . . 6015 1 470 . 1 1 55 55 LYS CB C 13 32.371 0.050 . 1 . . . . 45 . . . 6015 1 471 . 1 1 55 55 LYS HB2 H 1 0.951 0.005 . 2 . . . . 45 . . . 6015 1 472 . 1 1 55 55 LYS HB3 H 1 0.603 0.005 . 2 . . . . 45 . . . 6015 1 473 . 1 1 55 55 LYS CG C 13 24.941 0.050 . 1 . . . . 45 . . . 6015 1 474 . 1 1 55 55 LYS HG2 H 1 0.815 0.005 . 2 . . . . 45 . . . 6015 1 475 . 1 1 55 55 LYS HG3 H 1 0.608 0.005 . 2 . . . . 45 . . . 6015 1 476 . 1 1 55 55 LYS CD C 13 29.086 0.050 . 1 . . . . 45 . . . 6015 1 477 . 1 1 55 55 LYS CE C 13 42.053 0.050 . 1 . . . . 45 . . . 6015 1 478 . 1 1 55 55 LYS HE2 H 1 2.624 0.005 . 1 . . . . 45 . . . 6015 1 479 . 1 1 55 55 LYS HE3 H 1 2.580 0.005 . 1 . . . . 45 . . . 6015 1 480 . 1 1 55 55 LYS HD2 H 1 1.228 0.005 . 1 . . . . 45 . . . 6015 1 481 . 1 1 56 56 TRP N N 15 114.380 0.050 . 1 . . . . 46 . . . 6015 1 482 . 1 1 56 56 TRP H H 1 8.214 0.005 . 1 . . . . 46 . . . 6015 1 483 . 1 1 56 56 TRP CA C 13 57.180 0.050 . 1 . . . . 46 . . . 6015 1 484 . 1 1 56 56 TRP HA H 1 4.983 0.005 . 1 . . . . 46 . . . 6015 1 485 . 1 1 56 56 TRP C C 13 176.364 0.050 . 1 . . . . 46 . . . 6015 1 486 . 1 1 56 56 TRP CB C 13 32.398 0.050 . 1 . . . . 46 . . . 6015 1 487 . 1 1 56 56 TRP HB2 H 1 3.496 0.005 . 2 . . . . 46 . . . 6015 1 488 . 1 1 56 56 TRP HB3 H 1 3.055 0.005 . 2 . . . . 46 . . . 6015 1 489 . 1 1 56 56 TRP CD1 C 13 127.711 0.050 . 1 . . . . 46 . . . 6015 1 490 . 1 1 56 56 TRP HD1 H 1 7.133 0.005 . 2 . . . . 46 . . . 6015 1 491 . 1 1 56 56 TRP NE1 N 15 130.153 0.050 . 1 . . . . 46 . . . 6015 1 492 . 1 1 56 56 TRP HE1 H 1 10.114 0.005 . 1 . . . . 46 . . . 6015 1 493 . 1 1 56 56 TRP CZ2 C 13 114.530 0.050 . 1 . . . . 46 . . . 6015 1 494 . 1 1 56 56 TRP HZ2 H 1 7.380 0.005 . 1 . . . . 46 . . . 6015 1 495 . 1 1 56 56 TRP CH2 C 13 124.624 0.050 . 1 . . . . 46 . . . 6015 1 496 . 1 1 56 56 TRP HH2 H 1 7.112 0.005 . 1 . . . . 46 . . . 6015 1 497 . 1 1 57 57 VAL N N 15 120.956 0.050 . 1 . . . . 47 . . . 6015 1 498 . 1 1 57 57 VAL H H 1 7.291 0.005 . 1 . . . . 47 . . . 6015 1 499 . 1 1 57 57 VAL CA C 13 64.131 0.050 . 1 . . . . 47 . . . 6015 1 500 . 1 1 57 57 VAL HA H 1 4.057 0.005 . 1 . . . . 47 . . . 6015 1 501 . 1 1 57 57 VAL C C 13 179.370 0.050 . 1 . . . . 47 . . . 6015 1 502 . 1 1 57 57 VAL CB C 13 31.624 0.050 . 1 . . . . 47 . . . 6015 1 503 . 1 1 57 57 VAL HB H 1 2.508 0.005 . 1 . . . . 47 . . . 6015 1 504 . 1 1 57 57 VAL CG1 C 13 21.379 0.050 . 2 . . . . 47 . . . 6015 1 505 . 1 1 57 57 VAL HG11 H 1 0.977 0.005 . 2 . . . . 47 . . . 6015 1 506 . 1 1 57 57 VAL HG12 H 1 0.977 0.005 . 2 . . . . 47 . . . 6015 1 507 . 1 1 57 57 VAL HG13 H 1 0.977 0.005 . 2 . . . . 47 . . . 6015 1 508 . 1 1 57 57 VAL CG2 C 13 21.018 0.050 . 2 . . . . 47 . . . 6015 1 509 . 1 1 57 57 VAL HG21 H 1 0.780 0.005 . 2 . . . . 47 . . . 6015 1 510 . 1 1 57 57 VAL HG22 H 1 0.780 0.005 . 2 . . . . 47 . . . 6015 1 511 . 1 1 57 57 VAL HG23 H 1 0.780 0.005 . 2 . . . . 47 . . . 6015 1 512 . 1 1 58 58 ASP N N 15 130.579 0.050 . 1 . . . . 48 . . . 6015 1 513 . 1 1 58 58 ASP H H 1 8.397 0.005 . 1 . . . . 48 . . . 6015 1 514 . 1 1 58 58 ASP CA C 13 53.101 0.050 . 1 . . . . 48 . . . 6015 1 515 . 1 1 58 58 ASP HA H 1 4.192 0.005 . 1 . . . . 48 . . . 6015 1 516 . 1 1 58 58 ASP C C 13 174.755 0.050 . 1 . . . . 48 . . . 6015 1 517 . 1 1 58 58 ASP CB C 13 40.700 0.050 . 1 . . . . 48 . . . 6015 1 518 . 1 1 58 58 ASP HB2 H 1 2.477 0.005 . 2 . . . . 48 . . . 6015 1 519 . 1 1 58 58 ASP HB3 H 1 2.937 0.005 . 2 . . . . 48 . . . 6015 1 520 . 1 1 59 59 LEU N N 15 130.346 0.050 . 1 . . . . 49 . . . 6015 1 521 . 1 1 59 59 LEU H H 1 9.287 0.005 . 1 . . . . 49 . . . 6015 1 522 . 1 1 59 59 LEU CA C 13 57.458 0.050 . 1 . . . . 49 . . . 6015 1 523 . 1 1 59 59 LEU HA H 1 3.863 0.005 . 1 . . . . 49 . . . 6015 1 524 . 1 1 59 59 LEU C C 13 174.821 0.050 . 1 . . . . 49 . . . 6015 1 525 . 1 1 59 59 LEU CB C 13 40.471 0.050 . 1 . . . . 49 . . . 6015 1 526 . 1 1 59 59 LEU HB2 H 1 1.694 0.005 . 2 . . . . 49 . . . 6015 1 527 . 1 1 59 59 LEU HB3 H 1 1.556 0.005 . 2 . . . . 49 . . . 6015 1 528 . 1 1 59 59 LEU CG C 13 22.094 0.050 . 1 . . . . 49 . . . 6015 1 529 . 1 1 59 59 LEU HG H 1 0.795 0.005 . 1 . . . . 49 . . . 6015 1 530 . 1 1 59 59 LEU CD1 C 13 26.781 0.050 . 2 . . . . 49 . . . 6015 1 531 . 1 1 59 59 LEU HD11 H 1 1.764 0.005 . 2 . . . . 49 . . . 6015 1 532 . 1 1 59 59 LEU HD12 H 1 1.764 0.005 . 2 . . . . 49 . . . 6015 1 533 . 1 1 59 59 LEU HD13 H 1 1.764 0.005 . 2 . . . . 49 . . . 6015 1 534 . 1 1 59 59 LEU CD2 C 13 26.847 0.050 . 2 . . . . 49 . . . 6015 1 535 . 1 1 59 59 LEU HD21 H 1 1.014 0.005 . 2 . . . . 49 . . . 6015 1 536 . 1 1 59 59 LEU HD22 H 1 1.014 0.005 . 2 . . . . 49 . . . 6015 1 537 . 1 1 59 59 LEU HD23 H 1 1.014 0.005 . 2 . . . . 49 . . . 6015 1 538 . 1 1 60 60 SER N N 15 117.406 0.050 . 1 . . . . 50 . . . 6015 1 539 . 1 1 60 60 SER H H 1 8.940 0.005 . 1 . . . . 50 . . . 6015 1 540 . 1 1 60 60 SER CA C 13 62.122 0.050 . 1 . . . . 50 . . . 6015 1 541 . 1 1 60 60 SER HA H 1 3.956 0.005 . 1 . . . . 50 . . . 6015 1 542 . 1 1 60 60 SER C C 13 176.649 0.050 . 1 . . . . 50 . . . 6015 1 543 . 1 1 60 60 SER CB C 13 62.772 0.050 . 1 . . . . 50 . . . 6015 1 544 . 1 1 60 60 SER HB2 H 1 4.107 0.005 . 2 . . . . 50 . . . 6015 1 545 . 1 1 60 60 SER HB3 H 1 4.015 0.005 . 2 . . . . 50 . . . 6015 1 546 . 1 1 61 61 SER N N 15 116.830 0.050 . 1 . . . . 51 . . . 6015 1 547 . 1 1 61 61 SER H H 1 7.877 0.005 . 1 . . . . 51 . . . 6015 1 548 . 1 1 61 61 SER CA C 13 59.755 0.050 . 1 . . . . 51 . . . 6015 1 549 . 1 1 61 61 SER HA H 1 4.558 0.005 . 1 . . . . 51 . . . 6015 1 550 . 1 1 61 61 SER C C 13 178.396 0.050 . 1 . . . . 51 . . . 6015 1 551 . 1 1 61 61 SER CB C 13 64.491 0.050 . 1 . . . . 51 . . . 6015 1 552 . 1 1 61 61 SER HB2 H 1 4.114 0.005 . 2 . . . . 51 . . . 6015 1 553 . 1 1 61 61 SER HB3 H 1 4.030 0.005 . 2 . . . . 51 . . . 6015 1 554 . 1 1 62 62 LYS N N 15 121.918 0.050 . 1 . . . . 52 . . . 6015 1 555 . 1 1 62 62 LYS H H 1 7.782 0.005 . 1 . . . . 52 . . . 6015 1 556 . 1 1 62 62 LYS CA C 13 54.119 0.050 . 1 . . . . 52 . . . 6015 1 557 . 1 1 62 62 LYS HA H 1 4.612 0.005 . 1 . . . . 52 . . . 6015 1 558 . 1 1 62 62 LYS C C 13 177.879 0.050 . 1 . . . . 52 . . . 6015 1 559 . 1 1 62 62 LYS CB C 13 32.659 0.050 . 1 . . . . 52 . . . 6015 1 560 . 1 1 62 62 LYS HB2 H 1 2.145 0.005 . 2 . . . . 52 . . . 6015 1 561 . 1 1 62 62 LYS HB3 H 1 1.717 0.005 . 2 . . . . 52 . . . 6015 1 562 . 1 1 62 62 LYS CG C 13 24.227 0.050 . 1 . . . . 52 . . . 6015 1 563 . 1 1 62 62 LYS CD C 13 28.078 0.050 . 1 . . . . 52 . . . 6015 1 564 . 1 1 62 62 LYS CE C 13 42.369 0.050 . 1 . . . . 52 . . . 6015 1 565 . 1 1 62 62 LYS HE2 H 1 2.926 0.005 . 1 . . . . 52 . . . 6015 1 566 . 1 1 62 62 LYS HE3 H 1 2.793 0.005 . 1 . . . . 52 . . . 6015 1 567 . 1 1 62 62 LYS HG2 H 1 1.324 0.005 . 1 . . . . 52 . . . 6015 1 568 . 1 1 62 62 LYS HD2 H 1 1.573 0.005 . 1 . . . . 52 . . . 6015 1 569 . 1 1 63 63 VAL N N 15 119.227 0.050 . 1 . . . . 53 . . . 6015 1 570 . 1 1 63 63 VAL H H 1 6.763 0.005 . 1 . . . . 53 . . . 6015 1 571 . 1 1 63 63 VAL CA C 13 62.957 0.050 . 1 . . . . 53 . . . 6015 1 572 . 1 1 63 63 VAL HA H 1 4.049 0.005 . 1 . . . . 53 . . . 6015 1 573 . 1 1 63 63 VAL C C 13 176.406 0.050 . 1 . . . . 53 . . . 6015 1 574 . 1 1 63 63 VAL CB C 13 32.918 0.050 . 1 . . . . 53 . . . 6015 1 575 . 1 1 63 63 VAL HB H 1 2.128 0.005 . 1 . . . . 53 . . . 6015 1 576 . 1 1 63 63 VAL HG11 H 1 1.120 0.005 . 2 . . . . 53 . . . 6015 1 577 . 1 1 63 63 VAL HG12 H 1 1.120 0.005 . 2 . . . . 53 . . . 6015 1 578 . 1 1 63 63 VAL HG13 H 1 1.120 0.005 . 2 . . . . 53 . . . 6015 1 579 . 1 1 63 63 VAL HG21 H 1 1.067 0.005 . 2 . . . . 53 . . . 6015 1 580 . 1 1 63 63 VAL HG22 H 1 1.067 0.005 . 2 . . . . 53 . . . 6015 1 581 . 1 1 63 63 VAL HG23 H 1 1.067 0.005 . 2 . . . . 53 . . . 6015 1 582 . 1 1 64 64 GLY N N 15 115.353 0.050 . 1 . . . . 54 . . . 6015 1 583 . 1 1 64 64 GLY H H 1 9.019 0.005 . 1 . . . . 54 . . . 6015 1 584 . 1 1 64 64 GLY CA C 13 46.637 0.050 . 1 . . . . 54 . . . 6015 1 585 . 1 1 64 64 GLY HA2 H 1 4.291 0.005 . 1 . . . . 54 . . . 6015 1 586 . 1 1 64 64 GLY HA3 H 1 3.910 0.005 . 1 . . . . 54 . . . 6015 1 587 . 1 1 65 65 GLN CA C 13 58.482 0.050 . 1 . . . . 55 . . . 6015 1 588 . 1 1 65 65 GLN HA H 1 3.984 0.005 . 1 . . . . 55 . . . 6015 1 589 . 1 1 65 65 GLN C C 13 176.963 0.050 . 1 . . . . 55 . . . 6015 1 590 . 1 1 65 65 GLN CB C 13 29.014 0.050 . 1 . . . . 55 . . . 6015 1 591 . 1 1 65 65 GLN HB2 H 1 1.948 0.005 . 2 . . . . 55 . . . 6015 1 592 . 1 1 65 65 GLN HB3 H 1 1.771 0.005 . 2 . . . . 55 . . . 6015 1 593 . 1 1 65 65 GLN CG C 13 33.371 0.050 . 1 . . . . 55 . . . 6015 1 594 . 1 1 65 65 GLN HG2 H 1 2.013 0.005 . 1 . . . . 55 . . . 6015 1 595 . 1 1 66 66 HIS N N 15 114.530 0.050 . 1 . . . . 56 . . . 6015 1 596 . 1 1 66 66 HIS H H 1 8.386 0.005 . 1 . . . . 56 . . . 6015 1 597 . 1 1 66 66 HIS CA C 13 56.720 0.050 . 1 . . . . 56 . . . 6015 1 598 . 1 1 66 66 HIS HA H 1 4.970 0.005 . 1 . . . . 56 . . . 6015 1 599 . 1 1 66 66 HIS C C 13 179.255 0.050 . 1 . . . . 56 . . . 6015 1 600 . 1 1 66 66 HIS CB C 13 31.624 0.050 . 1 . . . . 56 . . . 6015 1 601 . 1 1 66 66 HIS HB2 H 1 3.494 0.005 . 2 . . . . 56 . . . 6015 1 602 . 1 1 66 66 HIS HB3 H 1 3.101 0.005 . 2 . . . . 56 . . . 6015 1 603 . 1 1 67 67 LEU N N 15 122.138 0.050 . 1 . . . . 57 . . . 6015 1 604 . 1 1 67 67 LEU H H 1 7.197 0.005 . 1 . . . . 57 . . . 6015 1 605 . 1 1 67 67 LEU CA C 13 55.216 0.050 . 1 . . . . 57 . . . 6015 1 606 . 1 1 67 67 LEU HA H 1 5.399 0.005 . 1 . . . . 57 . . . 6015 1 607 . 1 1 67 67 LEU C C 13 178.177 0.050 . 1 . . . . 57 . . . 6015 1 608 . 1 1 67 67 LEU CB C 13 45.343 0.050 . 1 . . . . 57 . . . 6015 1 609 . 1 1 67 67 LEU HB2 H 1 1.493 0.005 . 2 . . . . 57 . . . 6015 1 610 . 1 1 67 67 LEU HB3 H 1 1.453 0.005 . 2 . . . . 57 . . . 6015 1 611 . 1 1 67 67 LEU CG C 13 27.750 0.050 . 1 . . . . 57 . . . 6015 1 612 . 1 1 67 67 LEU HG H 1 0.741 0.005 . 1 . . . . 57 . . . 6015 1 613 . 1 1 67 67 LEU CD1 C 13 26.014 0.050 . 1 . . . . 57 . . . 6015 1 614 . 1 1 67 67 LEU HD11 H 1 0.601 0.005 . 1 . . . . 57 . . . 6015 1 615 . 1 1 67 67 LEU HD12 H 1 0.601 0.005 . 1 . . . . 57 . . . 6015 1 616 . 1 1 67 67 LEU HD13 H 1 0.601 0.005 . 1 . . . . 57 . . . 6015 1 617 . 1 1 68 68 GLN N N 15 122.950 0.050 . 1 . . . . 58 . . . 6015 1 618 . 1 1 68 68 GLN H H 1 8.939 0.005 . 1 . . . . 58 . . . 6015 1 619 . 1 1 68 68 GLN CA C 13 55.162 0.050 . 1 . . . . 58 . . . 6015 1 620 . 1 1 68 68 GLN HA H 1 4.632 0.005 . 1 . . . . 58 . . . 6015 1 621 . 1 1 68 68 GLN C C 13 180.010 0.050 . 1 . . . . 58 . . . 6015 1 622 . 1 1 68 68 GLN CB C 13 33.954 0.050 . 1 . . . . 58 . . . 6015 1 623 . 1 1 68 68 GLN CG C 13 34.009 0.050 . 1 . . . . 58 . . . 6015 1 624 . 1 1 68 68 GLN HG2 H 1 2.033 0.005 . 2 . . . . 58 . . . 6015 1 625 . 1 1 68 68 GLN HG3 H 1 1.805 0.005 . 2 . . . . 58 . . . 6015 1 626 . 1 1 68 68 GLN NE2 N 15 114.196 0.050 . 1 . . . . 58 . . . 6015 1 627 . 1 1 68 68 GLN HE21 H 1 7.437 0.005 . 1 . . . . 58 . . . 6015 1 628 . 1 1 68 68 GLN HE22 H 1 6.682 0.005 . 1 . . . . 58 . . . 6015 1 629 . 1 1 68 68 GLN HB2 H 1 2.395 0.005 . 1 . . . . 58 . . . 6015 1 630 . 1 1 69 69 LEU N N 15 123.144 0.050 . 1 . . . . 59 . . . 6015 1 631 . 1 1 69 69 LEU H H 1 8.380 0.005 . 1 . . . . 59 . . . 6015 1 632 . 1 1 69 69 LEU CA C 13 53.848 0.050 . 1 . . . . 59 . . . 6015 1 633 . 1 1 69 69 LEU HA H 1 5.184 0.005 . 1 . . . . 59 . . . 6015 1 634 . 1 1 69 69 LEU C C 13 176.500 0.050 . 1 . . . . 59 . . . 6015 1 635 . 1 1 69 69 LEU CB C 13 43.790 0.050 . 1 . . . . 59 . . . 6015 1 636 . 1 1 69 69 LEU CG C 13 27.645 0.050 . 1 . . . . 59 . . . 6015 1 637 . 1 1 69 69 LEU HG H 1 1.437 0.005 . 1 . . . . 59 . . . 6015 1 638 . 1 1 69 69 LEU CD1 C 13 25.686 0.050 . 2 . . . . 59 . . . 6015 1 639 . 1 1 69 69 LEU HD11 H 1 0.859 0.005 . 2 . . . . 59 . . . 6015 1 640 . 1 1 69 69 LEU HD12 H 1 0.859 0.005 . 2 . . . . 59 . . . 6015 1 641 . 1 1 69 69 LEU HD13 H 1 0.859 0.005 . 2 . . . . 59 . . . 6015 1 642 . 1 1 69 69 LEU CD2 C 13 25.565 0.050 . 2 . . . . 59 . . . 6015 1 643 . 1 1 69 69 LEU HD21 H 1 0.692 0.005 . 2 . . . . 59 . . . 6015 1 644 . 1 1 69 69 LEU HD22 H 1 0.692 0.005 . 2 . . . . 59 . . . 6015 1 645 . 1 1 69 69 LEU HD23 H 1 0.692 0.005 . 2 . . . . 59 . . . 6015 1 646 . 1 1 69 69 LEU HB2 H 1 1.690 0.005 . 1 . . . . 59 . . . 6015 1 647 . 1 1 70 70 HIS N N 15 121.706 0.050 . 1 . . . . 60 . . . 6015 1 648 . 1 1 70 70 HIS H H 1 8.691 0.005 . 1 . . . . 60 . . . 6015 1 649 . 1 1 70 70 HIS CA C 13 55.534 0.050 . 1 . . . . 60 . . . 6015 1 650 . 1 1 70 70 HIS HA H 1 5.068 0.005 . 1 . . . . 60 . . . 6015 1 651 . 1 1 70 70 HIS C C 13 180.245 0.050 . 1 . . . . 60 . . . 6015 1 652 . 1 1 70 70 HIS CB C 13 34.212 0.050 . 1 . . . . 60 . . . 6015 1 653 . 1 1 70 70 HIS HB2 H 1 3.122 0.005 . 2 . . . . 60 . . . 6015 1 654 . 1 1 70 70 HIS HB3 H 1 2.991 0.005 . 2 . . . . 60 . . . 6015 1 655 . 1 1 71 71 ASP N N 15 123.444 0.050 . 1 . . . . 61 . . . 6015 1 656 . 1 1 71 71 ASP H H 1 8.178 0.005 . 1 . . . . 61 . . . 6015 1 657 . 1 1 71 71 ASP CA C 13 53.366 0.050 . 1 . . . . 61 . . . 6015 1 658 . 1 1 71 71 ASP HA H 1 5.560 0.005 . 1 . . . . 61 . . . 6015 1 659 . 1 1 71 71 ASP C C 13 179.097 0.050 . 1 . . . . 61 . . . 6015 1 660 . 1 1 71 71 ASP CB C 13 45.084 0.050 . 1 . . . . 61 . . . 6015 1 661 . 1 1 71 71 ASP HB2 H 1 2.778 0.005 . 2 . . . . 61 . . . 6015 1 662 . 1 1 71 71 ASP HB3 H 1 2.301 0.005 . 2 . . . . 61 . . . 6015 1 663 . 1 1 72 72 SER N N 15 113.567 0.050 . 1 . . . . 62 . . . 6015 1 664 . 1 1 72 72 SER H H 1 8.847 0.005 . 1 . . . . 62 . . . 6015 1 665 . 1 1 72 72 SER CA C 13 58.116 0.050 . 1 . . . . 62 . . . 6015 1 666 . 1 1 72 72 SER HA H 1 4.602 0.005 . 1 . . . . 62 . . . 6015 1 667 . 1 1 72 72 SER C C 13 180.720 0.050 . 1 . . . . 62 . . . 6015 1 668 . 1 1 72 72 SER CB C 13 65.277 0.050 . 1 . . . . 62 . . . 6015 1 669 . 1 1 72 72 SER HB2 H 1 3.884 0.005 . 2 . . . . 62 . . . 6015 1 670 . 1 1 72 72 SER HB3 H 1 3.810 0.005 . 2 . . . . 62 . . . 6015 1 671 . 1 1 73 73 TYR N N 15 123.061 0.050 . 1 . . . . 63 . . . 6015 1 672 . 1 1 73 73 TYR H H 1 8.514 0.005 . 1 . . . . 63 . . . 6015 1 673 . 1 1 73 73 TYR CA C 13 56.288 0.050 . 1 . . . . 63 . . . 6015 1 674 . 1 1 73 73 TYR HA H 1 4.752 0.005 . 1 . . . . 63 . . . 6015 1 675 . 1 1 73 73 TYR C C 13 179.583 0.050 . 1 . . . . 63 . . . 6015 1 676 . 1 1 73 73 TYR CB C 13 41.460 0.050 . 1 . . . . 63 . . . 6015 1 677 . 1 1 73 73 TYR HB2 H 1 2.679 0.005 . 2 . . . . 63 . . . 6015 1 678 . 1 1 73 73 TYR HB3 H 1 2.532 0.005 . 2 . . . . 63 . . . 6015 1 679 . 1 1 73 73 TYR CD1 C 13 132.521 0.050 . 1 . . . . 63 . . . 6015 1 680 . 1 1 73 73 TYR HD1 H 1 5.900 0.005 . 1 . . . . 63 . . . 6015 1 681 . 1 1 73 73 TYR CE1 C 13 117.210 0.050 . 1 . . . . 63 . . . 6015 1 682 . 1 1 73 73 TYR HE1 H 1 6.074 0.005 . 1 . . . . 63 . . . 6015 1 683 . 1 1 74 74 ASP N N 15 129.588 0.050 . 1 . . . . 64 . . . 6015 1 684 . 1 1 74 74 ASP H H 1 7.750 0.005 . 1 . . . . 64 . . . 6015 1 685 . 1 1 74 74 ASP CA C 13 52.306 0.050 . 1 . . . . 64 . . . 6015 1 686 . 1 1 74 74 ASP HA H 1 4.577 0.005 . 1 . . . . 64 . . . 6015 1 687 . 1 1 74 74 ASP C C 13 178.283 0.050 . 1 . . . . 64 . . . 6015 1 688 . 1 1 74 74 ASP CB C 13 41.978 0.050 . 1 . . . . 64 . . . 6015 1 689 . 1 1 74 74 ASP HB2 H 1 2.666 0.005 . 2 . . . . 64 . . . 6015 1 690 . 1 1 74 74 ASP HB3 H 1 2.336 0.005 . 2 . . . . 64 . . . 6015 1 691 . 1 1 75 75 ARG N N 15 126.002 0.050 . 1 . . . . 65 . . . 6015 1 692 . 1 1 75 75 ARG H H 1 8.305 0.005 . 1 . . . . 65 . . . 6015 1 693 . 1 1 75 75 ARG CA C 13 58.620 0.050 . 1 . . . . 65 . . . 6015 1 694 . 1 1 75 75 ARG HA H 1 3.450 0.005 . 1 . . . . 65 . . . 6015 1 695 . 1 1 75 75 ARG C C 13 175.916 0.050 . 1 . . . . 65 . . . 6015 1 696 . 1 1 75 75 ARG CB C 13 30.330 0.050 . 1 . . . . 65 . . . 6015 1 697 . 1 1 75 75 ARG CG C 13 27.571 0.050 . 1 . . . . 65 . . . 6015 1 698 . 1 1 75 75 ARG CD C 13 43.648 0.050 . 1 . . . . 65 . . . 6015 1 699 . 1 1 75 75 ARG HB2 H 1 1.753 0.005 . 1 . . . . 65 . . . 6015 1 700 . 1 1 75 75 ARG HG2 H 1 1.685 0.005 . 1 . . . . 65 . . . 6015 1 701 . 1 1 75 75 ARG HD2 H 1 3.237 0.005 . 1 . . . . 65 . . . 6015 1 702 . 1 1 76 76 ALA N N 15 122.075 0.050 . 1 . . . . 66 . . . 6015 1 703 . 1 1 76 76 ALA H H 1 8.105 0.005 . 1 . . . . 66 . . . 6015 1 704 . 1 1 76 76 ALA CA C 13 54.873 0.050 . 1 . . . . 66 . . . 6015 1 705 . 1 1 76 76 ALA HA H 1 4.123 0.005 . 1 . . . . 66 . . . 6015 1 706 . 1 1 76 76 ALA C C 13 174.264 0.050 . 1 . . . . 66 . . . 6015 1 707 . 1 1 76 76 ALA CB C 13 18.681 0.050 . 1 . . . . 66 . . . 6015 1 708 . 1 1 76 76 ALA HB1 H 1 1.408 0.005 . 1 . . . . 66 . . . 6015 1 709 . 1 1 76 76 ALA HB2 H 1 1.408 0.005 . 1 . . . . 66 . . . 6015 1 710 . 1 1 76 76 ALA HB3 H 1 1.408 0.005 . 1 . . . . 66 . . . 6015 1 711 . 1 1 77 77 SER N N 15 111.848 0.050 . 1 . . . . 67 . . . 6015 1 712 . 1 1 77 77 SER H H 1 7.419 0.005 . 1 . . . . 67 . . . 6015 1 713 . 1 1 77 77 SER CA C 13 58.494 0.050 . 1 . . . . 67 . . . 6015 1 714 . 1 1 77 77 SER HA H 1 4.297 0.005 . 1 . . . . 67 . . . 6015 1 715 . 1 1 77 77 SER C C 13 178.828 0.050 . 1 . . . . 67 . . . 6015 1 716 . 1 1 77 77 SER CB C 13 64.498 0.050 . 1 . . . . 67 . . . 6015 1 717 . 1 1 77 77 SER HB2 H 1 3.728 0.005 . 1 . . . . 67 . . . 6015 1 718 . 1 1 78 78 LYS N N 15 120.276 0.050 . 1 . . . . 68 . . . 6015 1 719 . 1 1 78 78 LYS H H 1 7.876 0.005 . 1 . . . . 68 . . . 6015 1 720 . 1 1 78 78 LYS CA C 13 57.539 0.050 . 1 . . . . 68 . . . 6015 1 721 . 1 1 78 78 LYS HA H 1 3.593 0.005 . 1 . . . . 68 . . . 6015 1 722 . 1 1 78 78 LYS C C 13 178.419 0.050 . 1 . . . . 68 . . . 6015 1 723 . 1 1 78 78 LYS CB C 13 28.998 0.050 . 1 . . . . 68 . . . 6015 1 724 . 1 1 78 78 LYS HB2 H 1 2.158 0.005 . 2 . . . . 68 . . . 6015 1 725 . 1 1 78 78 LYS HB3 H 1 1.760 0.005 . 2 . . . . 68 . . . 6015 1 726 . 1 1 78 78 LYS CG C 13 25.483 0.050 . 1 . . . . 68 . . . 6015 1 727 . 1 1 78 78 LYS CD C 13 29.953 0.050 . 1 . . . . 68 . . . 6015 1 728 . 1 1 78 78 LYS CE C 13 42.842 0.050 . 1 . . . . 68 . . . 6015 1 729 . 1 1 78 78 LYS HG2 H 1 1.267 0.005 . 1 . . . . 68 . . . 6015 1 730 . 1 1 78 78 LYS HD2 H 1 1.679 0.005 . 1 . . . . 68 . . . 6015 1 731 . 1 1 78 78 LYS HE2 H 1 3.033 0.005 . 1 . . . . 68 . . . 6015 1 732 . 1 1 79 79 VAL N N 15 117.432 0.050 . 1 . . . . 69 . . . 6015 1 733 . 1 1 79 79 VAL H H 1 6.897 0.005 . 1 . . . . 69 . . . 6015 1 734 . 1 1 79 79 VAL CA C 13 61.306 0.050 . 1 . . . . 69 . . . 6015 1 735 . 1 1 79 79 VAL HA H 1 4.579 0.005 . 1 . . . . 69 . . . 6015 1 736 . 1 1 79 79 VAL C C 13 177.601 0.050 . 1 . . . . 69 . . . 6015 1 737 . 1 1 79 79 VAL CB C 13 35.765 0.050 . 1 . . . . 69 . . . 6015 1 738 . 1 1 79 79 VAL HB H 1 1.754 0.005 . 1 . . . . 69 . . . 6015 1 739 . 1 1 79 79 VAL CG1 C 13 22.360 0.050 . 1 . . . . 69 . . . 6015 1 740 . 1 1 79 79 VAL HG11 H 1 0.850 0.005 . 1 . . . . 69 . . . 6015 1 741 . 1 1 79 79 VAL HG12 H 1 0.850 0.005 . 1 . . . . 69 . . . 6015 1 742 . 1 1 79 79 VAL HG13 H 1 0.850 0.005 . 1 . . . . 69 . . . 6015 1 743 . 1 1 80 80 TYR N N 15 127.456 0.050 . 1 . . . . 70 . . . 6015 1 744 . 1 1 80 80 TYR H H 1 9.270 0.005 . 1 . . . . 70 . . . 6015 1 745 . 1 1 80 80 TYR CA C 13 58.850 0.050 . 1 . . . . 70 . . . 6015 1 746 . 1 1 80 80 TYR HA H 1 4.754 0.005 . 1 . . . . 70 . . . 6015 1 747 . 1 1 80 80 TYR C C 13 179.650 0.050 . 1 . . . . 70 . . . 6015 1 748 . 1 1 80 80 TYR CB C 13 41.978 0.050 . 1 . . . . 70 . . . 6015 1 749 . 1 1 80 80 TYR HB2 H 1 2.888 0.005 . 2 . . . . 70 . . . 6015 1 750 . 1 1 80 80 TYR HB3 H 1 2.813 0.005 . 2 . . . . 70 . . . 6015 1 751 . 1 1 80 80 TYR CD1 C 13 133.178 0.050 . 1 . . . . 70 . . . 6015 1 752 . 1 1 80 80 TYR HD1 H 1 7.060 0.005 . 1 . . . . 70 . . . 6015 1 753 . 1 1 80 80 TYR CE1 C 13 118.635 0.050 . 1 . . . . 70 . . . 6015 1 754 . 1 1 80 80 TYR HE1 H 1 6.629 0.005 . 1 . . . . 70 . . . 6015 1 755 . 1 1 81 81 LEU N N 15 127.071 0.050 . 1 . . . . 71 . . . 6015 1 756 . 1 1 81 81 LEU H H 1 8.721 0.005 . 1 . . . . 71 . . . 6015 1 757 . 1 1 81 81 LEU CA C 13 54.144 0.050 . 1 . . . . 71 . . . 6015 1 758 . 1 1 81 81 LEU HA H 1 5.063 0.005 . 1 . . . . 71 . . . 6015 1 759 . 1 1 81 81 LEU C C 13 179.047 0.050 . 1 . . . . 71 . . . 6015 1 760 . 1 1 81 81 LEU CB C 13 44.307 0.050 . 1 . . . . 71 . . . 6015 1 761 . 1 1 81 81 LEU HB2 H 1 1.750 0.005 . 2 . . . . 71 . . . 6015 1 762 . 1 1 81 81 LEU HB3 H 1 1.271 0.005 . 2 . . . . 71 . . . 6015 1 763 . 1 1 81 81 LEU HG H 1 1.306 0.005 . 1 . . . . 71 . . . 6015 1 764 . 1 1 81 81 LEU CD1 C 13 25.929 0.050 . 2 . . . . 71 . . . 6015 1 765 . 1 1 81 81 LEU HD11 H 1 0.855 0.005 . 2 . . . . 71 . . . 6015 1 766 . 1 1 81 81 LEU HD12 H 1 0.855 0.005 . 2 . . . . 71 . . . 6015 1 767 . 1 1 81 81 LEU HD13 H 1 0.855 0.005 . 2 . . . . 71 . . . 6015 1 768 . 1 1 81 81 LEU CD2 C 13 26.104 0.050 . 2 . . . . 71 . . . 6015 1 769 . 1 1 81 81 LEU HD21 H 1 0.741 0.005 . 2 . . . . 71 . . . 6015 1 770 . 1 1 81 81 LEU HD22 H 1 0.741 0.005 . 2 . . . . 71 . . . 6015 1 771 . 1 1 81 81 LEU HD23 H 1 0.741 0.005 . 2 . . . . 71 . . . 6015 1 772 . 1 1 82 82 PHE N N 15 126.552 0.050 . 1 . . . . 72 . . . 6015 1 773 . 1 1 82 82 PHE H H 1 9.293 0.005 . 1 . . . . 72 . . . 6015 1 774 . 1 1 82 82 PHE CA C 13 57.155 0.050 . 1 . . . . 72 . . . 6015 1 775 . 1 1 82 82 PHE HA H 1 5.366 0.005 . 1 . . . . 72 . . . 6015 1 776 . 1 1 82 82 PHE C C 13 178.214 0.050 . 1 . . . . 72 . . . 6015 1 777 . 1 1 82 82 PHE CB C 13 41.978 0.050 . 1 . . . . 72 . . . 6015 1 778 . 1 1 82 82 PHE HB2 H 1 3.780 0.005 . 2 . . . . 72 . . . 6015 1 779 . 1 1 82 82 PHE HB3 H 1 2.892 0.005 . 2 . . . . 72 . . . 6015 1 780 . 1 1 82 82 PHE HD1 H 1 7.306 0.005 . 1 . . . . 72 . . . 6015 1 781 . 1 1 83 83 GLU N N 15 121.688 0.050 . 1 . . . . 73 . . . 6015 1 782 . 1 1 83 83 GLU H H 1 9.447 0.005 . 1 . . . . 73 . . . 6015 1 783 . 1 1 83 83 GLU CA C 13 54.867 0.050 . 1 . . . . 73 . . . 6015 1 784 . 1 1 83 83 GLU HA H 1 5.469 0.005 . 1 . . . . 73 . . . 6015 1 785 . 1 1 83 83 GLU C C 13 178.839 0.050 . 1 . . . . 73 . . . 6015 1 786 . 1 1 83 83 GLU CB C 13 35.507 0.050 . 1 . . . . 73 . . . 6015 1 787 . 1 1 83 83 GLU HB2 H 1 1.990 0.005 . 2 . . . . 73 . . . 6015 1 788 . 1 1 83 83 GLU HB3 H 1 1.554 0.005 . 2 . . . . 73 . . . 6015 1 789 . 1 1 84 84 LEU N N 15 127.501 0.050 . 1 . . . . 74 . . . 6015 1 790 . 1 1 84 84 LEU H H 1 8.468 0.005 . 1 . . . . 74 . . . 6015 1 791 . 1 1 84 84 LEU CA C 13 53.713 0.050 . 1 . . . . 74 . . . 6015 1 792 . 1 1 84 84 LEU HA H 1 4.331 0.005 . 1 . . . . 74 . . . 6015 1 793 . 1 1 84 84 LEU C C 13 179.526 0.050 . 1 . . . . 74 . . . 6015 1 794 . 1 1 84 84 LEU CB C 13 42.245 0.050 . 1 . . . . 74 . . . 6015 1 795 . 1 1 84 84 LEU HB2 H 1 0.616 0.005 . 2 . . . . 74 . . . 6015 1 796 . 1 1 84 84 LEU HB3 H 1 -0.839 0.005 . 2 . . . . 74 . . . 6015 1 797 . 1 1 84 84 LEU CG C 13 27.649 0.050 . 1 . . . . 74 . . . 6015 1 798 . 1 1 84 84 LEU HG H 1 1.099 0.005 . 1 . . . . 74 . . . 6015 1 799 . 1 1 84 84 LEU CD1 C 13 24.345 0.050 . 1 . . . . 74 . . . 6015 1 800 . 1 1 84 84 LEU HD11 H 1 0.402 0.005 . 1 . . . . 74 . . . 6015 1 801 . 1 1 84 84 LEU HD12 H 1 0.402 0.005 . 1 . . . . 74 . . . 6015 1 802 . 1 1 84 84 LEU HD13 H 1 0.402 0.005 . 1 . . . . 74 . . . 6015 1 803 . 1 1 85 85 HIS N N 15 127.925 0.050 . 1 . . . . 75 . . . 6015 1 804 . 1 1 85 85 HIS H H 1 9.150 0.005 . 1 . . . . 75 . . . 6015 1 805 . 1 1 85 85 HIS CA C 13 54.763 0.050 . 1 . . . . 75 . . . 6015 1 806 . 1 1 85 85 HIS HA H 1 5.084 0.005 . 1 . . . . 75 . . . 6015 1 807 . 1 1 85 85 HIS C C 13 179.203 0.050 . 1 . . . . 75 . . . 6015 1 808 . 1 1 85 85 HIS CB C 13 32.400 0.050 . 1 . . . . 75 . . . 6015 1 809 . 1 1 85 85 HIS HB2 H 1 2.889 0.005 . 1 . . . . 75 . . . 6015 1 810 . 1 1 86 86 ILE N N 15 127.758 0.050 . 1 . . . . 76 . . . 6015 1 811 . 1 1 86 86 ILE H H 1 8.925 0.005 . 1 . . . . 76 . . . 6015 1 812 . 1 1 86 86 ILE CA C 13 59.780 0.050 . 1 . . . . 76 . . . 6015 1 813 . 1 1 86 86 ILE HA H 1 4.985 0.005 . 1 . . . . 76 . . . 6015 1 814 . 1 1 86 86 ILE C C 13 177.823 0.050 . 1 . . . . 76 . . . 6015 1 815 . 1 1 86 86 ILE CB C 13 38.904 0.050 . 1 . . . . 76 . . . 6015 1 816 . 1 1 86 86 ILE HB H 1 1.904 0.005 . 1 . . . . 76 . . . 6015 1 817 . 1 1 86 86 ILE CG1 C 13 28.236 0.050 . 1 . . . . 76 . . . 6015 1 818 . 1 1 86 86 ILE HG12 H 1 1.411 0.005 . 2 . . . . 76 . . . 6015 1 819 . 1 1 86 86 ILE HG13 H 1 1.086 0.005 . 2 . . . . 76 . . . 6015 1 820 . 1 1 86 86 ILE CG2 C 13 17.035 0.050 . 1 . . . . 76 . . . 6015 1 821 . 1 1 86 86 ILE HG21 H 1 0.802 0.005 . 1 . . . . 76 . . . 6015 1 822 . 1 1 86 86 ILE HG22 H 1 0.802 0.005 . 1 . . . . 76 . . . 6015 1 823 . 1 1 86 86 ILE HG23 H 1 0.802 0.005 . 1 . . . . 76 . . . 6015 1 824 . 1 1 86 86 ILE CD1 C 13 12.921 0.050 . 1 . . . . 76 . . . 6015 1 825 . 1 1 86 86 ILE HD11 H 1 0.658 0.005 . 1 . . . . 76 . . . 6015 1 826 . 1 1 86 86 ILE HD12 H 1 0.658 0.005 . 1 . . . . 76 . . . 6015 1 827 . 1 1 86 86 ILE HD13 H 1 0.658 0.005 . 1 . . . . 76 . . . 6015 1 828 . 1 1 87 87 THR N N 15 121.714 0.050 . 1 . . . . 77 . . . 6015 1 829 . 1 1 87 87 THR H H 1 8.714 0.005 . 1 . . . . 77 . . . 6015 1 830 . 1 1 87 87 THR CA C 13 60.511 0.050 . 1 . . . . 77 . . . 6015 1 831 . 1 1 87 87 THR HA H 1 4.655 0.005 . 1 . . . . 77 . . . 6015 1 832 . 1 1 87 87 THR C C 13 179.680 0.050 . 1 . . . . 77 . . . 6015 1 833 . 1 1 87 87 THR CB C 13 71.228 0.050 . 1 . . . . 77 . . . 6015 1 834 . 1 1 87 87 THR HB H 1 4.009 0.005 . 1 . . . . 77 . . . 6015 1 835 . 1 1 87 87 THR CG2 C 13 21.857 0.050 . 1 . . . . 77 . . . 6015 1 836 . 1 1 87 87 THR HG21 H 1 1.030 0.005 . 1 . . . . 77 . . . 6015 1 837 . 1 1 87 87 THR HG22 H 1 1.030 0.005 . 1 . . . . 77 . . . 6015 1 838 . 1 1 87 87 THR HG23 H 1 1.030 0.005 . 1 . . . . 77 . . . 6015 1 839 . 1 1 88 88 ASP N N 15 124.157 0.050 . 1 . . . . 78 . . . 6015 1 840 . 1 1 88 88 ASP H H 1 8.052 0.005 . 1 . . . . 78 . . . 6015 1 841 . 1 1 88 88 ASP CA C 13 54.401 0.050 . 1 . . . . 78 . . . 6015 1 842 . 1 1 88 88 ASP HA H 1 4.103 0.005 . 1 . . . . 78 . . . 6015 1 843 . 1 1 88 88 ASP C C 13 176.637 0.050 . 1 . . . . 78 . . . 6015 1 844 . 1 1 88 88 ASP CB C 13 39.504 0.050 . 1 . . . . 78 . . . 6015 1 845 . 1 1 88 88 ASP HB2 H 1 2.910 0.005 . 2 . . . . 78 . . . 6015 1 846 . 1 1 88 88 ASP HB3 H 1 2.374 0.005 . 2 . . . . 78 . . . 6015 1 847 . 1 1 89 89 ALA N N 15 120.615 0.050 . 1 . . . . 79 . . . 6015 1 848 . 1 1 89 89 ALA H H 1 8.972 0.005 . 1 . . . . 79 . . . 6015 1 849 . 1 1 89 89 ALA CA C 13 54.619 0.050 . 1 . . . . 79 . . . 6015 1 850 . 1 1 89 89 ALA HA H 1 3.660 0.005 . 1 . . . . 79 . . . 6015 1 851 . 1 1 89 89 ALA C C 13 176.824 0.050 . 1 . . . . 79 . . . 6015 1 852 . 1 1 89 89 ALA CB C 13 19.717 0.050 . 1 . . . . 79 . . . 6015 1 853 . 1 1 89 89 ALA HB1 H 1 1.174 0.005 . 1 . . . . 79 . . . 6015 1 854 . 1 1 89 89 ALA HB2 H 1 1.174 0.005 . 1 . . . . 79 . . . 6015 1 855 . 1 1 89 89 ALA HB3 H 1 1.174 0.005 . 1 . . . . 79 . . . 6015 1 856 . 1 1 90 90 GLN N N 15 119.435 0.050 . 1 . . . . 80 . . . 6015 1 857 . 1 1 90 90 GLN H H 1 5.581 0.005 . 1 . . . . 80 . . . 6015 1 858 . 1 1 90 90 GLN CA C 13 51.490 0.050 . 1 . . . . 80 . . . 6015 1 859 . 1 1 90 90 GLN HA H 1 4.644 0.005 . 1 . . . . 80 . . . 6015 1 860 . 1 1 90 90 GLN CB C 13 30.071 0.050 . 1 . . . . 80 . . . 6015 1 861 . 1 1 90 90 GLN CG C 13 32.598 0.050 . 1 . . . . 80 . . . 6015 1 862 . 1 1 90 90 GLN NE2 N 15 116.765 0.050 . 1 . . . . 80 . . . 6015 1 863 . 1 1 90 90 GLN HE21 H 1 6.982 0.005 . 1 . . . . 80 . . . 6015 1 864 . 1 1 90 90 GLN HE22 H 1 6.644 0.005 . 1 . . . . 80 . . . 6015 1 865 . 1 1 90 90 GLN HB2 H 1 1.960 0.005 . 1 . . . . 80 . . . 6015 1 866 . 1 1 90 90 GLN HG2 H 1 2.159 0.005 . 1 . . . . 80 . . . 6015 1 867 . 1 1 91 91 PRO CA C 13 66.336 0.050 . 1 . . . . 81 . . . 6015 1 868 . 1 1 91 91 PRO HA H 1 3.988 0.005 . 1 . . . . 81 . . . 6015 1 869 . 1 1 91 91 PRO C C 13 175.582 0.050 . 1 . . . . 81 . . . 6015 1 870 . 1 1 91 91 PRO CB C 13 32.156 0.050 . 1 . . . . 81 . . . 6015 1 871 . 1 1 91 91 PRO HB2 H 1 2.396 0.005 . 2 . . . . 81 . . . 6015 1 872 . 1 1 91 91 PRO HB3 H 1 1.915 0.005 . 2 . . . . 81 . . . 6015 1 873 . 1 1 91 91 PRO CD C 13 50.783 0.050 . 1 . . . . 81 . . . 6015 1 874 . 1 1 91 91 PRO HD2 H 1 3.765 0.005 . 2 . . . . 81 . . . 6015 1 875 . 1 1 91 91 PRO HD3 H 1 3.588 0.005 . 2 . . . . 81 . . . 6015 1 876 . 1 1 92 92 ALA N N 15 118.245 0.050 . 1 . . . . 82 . . . 6015 1 877 . 1 1 92 92 ALA H H 1 8.016 0.005 . 1 . . . . 82 . . . 6015 1 878 . 1 1 92 92 ALA CA C 13 54.041 0.050 . 1 . . . . 82 . . . 6015 1 879 . 1 1 92 92 ALA HA H 1 4.209 0.005 . 1 . . . . 82 . . . 6015 1 880 . 1 1 92 92 ALA C C 13 175.248 0.050 . 1 . . . . 82 . . . 6015 1 881 . 1 1 92 92 ALA CB C 13 18.681 0.050 . 1 . . . . 82 . . . 6015 1 882 . 1 1 92 92 ALA HB1 H 1 1.312 0.005 . 1 . . . . 82 . . . 6015 1 883 . 1 1 92 92 ALA HB2 H 1 1.312 0.005 . 1 . . . . 82 . . . 6015 1 884 . 1 1 92 92 ALA HB3 H 1 1.312 0.005 . 1 . . . . 82 . . . 6015 1 885 . 1 1 93 93 PHE N N 15 115.246 0.050 . 1 . . . . 83 . . . 6015 1 886 . 1 1 93 93 PHE H H 1 8.254 0.005 . 1 . . . . 83 . . . 6015 1 887 . 1 1 93 93 PHE CA C 13 56.129 0.050 . 1 . . . . 83 . . . 6015 1 888 . 1 1 93 93 PHE HA H 1 4.602 0.005 . 1 . . . . 83 . . . 6015 1 889 . 1 1 93 93 PHE C C 13 176.482 0.050 . 1 . . . . 83 . . . 6015 1 890 . 1 1 93 93 PHE CB C 13 36.801 0.050 . 1 . . . . 83 . . . 6015 1 891 . 1 1 93 93 PHE HB2 H 1 3.334 0.005 . 2 . . . . 83 . . . 6015 1 892 . 1 1 93 93 PHE HB3 H 1 3.172 0.005 . 2 . . . . 83 . . . 6015 1 893 . 1 1 93 93 PHE CD1 C 13 129.889 0.050 . 1 . . . . 83 . . . 6015 1 894 . 1 1 93 93 PHE HD1 H 1 7.116 0.005 . 1 . . . . 83 . . . 6015 1 895 . 1 1 93 93 PHE CE1 C 13 131.763 0.050 . 1 . . . . 83 . . . 6015 1 896 . 1 1 93 93 PHE HE1 H 1 7.259 0.005 . 1 . . . . 83 . . . 6015 1 897 . 1 1 94 94 THR N N 15 121.963 0.050 . 1 . . . . 84 . . . 6015 1 898 . 1 1 94 94 THR H H 1 7.865 0.005 . 1 . . . . 84 . . . 6015 1 899 . 1 1 94 94 THR CA C 13 64.434 0.050 . 1 . . . . 84 . . . 6015 1 900 . 1 1 94 94 THR HA H 1 4.227 0.005 . 1 . . . . 84 . . . 6015 1 901 . 1 1 94 94 THR C C 13 178.947 0.050 . 1 . . . . 84 . . . 6015 1 902 . 1 1 94 94 THR CB C 13 70.451 0.050 . 1 . . . . 84 . . . 6015 1 903 . 1 1 94 94 THR HB H 1 4.226 0.005 . 1 . . . . 84 . . . 6015 1 904 . 1 1 94 94 THR CG2 C 13 22.918 0.050 . 1 . . . . 84 . . . 6015 1 905 . 1 1 94 94 THR HG21 H 1 1.495 0.005 . 1 . . . . 84 . . . 6015 1 906 . 1 1 94 94 THR HG22 H 1 1.495 0.005 . 1 . . . . 84 . . . 6015 1 907 . 1 1 94 94 THR HG23 H 1 1.495 0.005 . 1 . . . . 84 . . . 6015 1 908 . 1 1 95 95 GLY N N 15 116.085 0.050 . 1 . . . . 85 . . . 6015 1 909 . 1 1 95 95 GLY H H 1 9.405 0.005 . 1 . . . . 85 . . . 6015 1 910 . 1 1 95 95 GLY CA C 13 44.825 0.050 . 1 . . . . 85 . . . 6015 1 911 . 1 1 95 95 GLY HA2 H 1 4.513 0.005 . 1 . . . . 85 . . . 6015 1 912 . 1 1 95 95 GLY HA3 H 1 3.929 0.005 . 1 . . . . 85 . . . 6015 1 913 . 1 1 95 95 GLY C C 13 181.835 0.050 . 1 . . . . 85 . . . 6015 1 914 . 1 1 96 96 GLY N N 15 108.035 0.050 . 1 . . . . 86 . . . 6015 1 915 . 1 1 96 96 GLY H H 1 7.946 0.005 . 1 . . . . 86 . . . 6015 1 916 . 1 1 96 96 GLY CA C 13 45.861 0.050 . 1 . . . . 86 . . . 6015 1 917 . 1 1 96 96 GLY HA2 H 1 4.658 0.005 . 1 . . . . 86 . . . 6015 1 918 . 1 1 96 96 GLY HA3 H 1 3.474 0.005 . 1 . . . . 86 . . . 6015 1 919 . 1 1 96 96 GLY C C 13 179.809 0.050 . 1 . . . . 86 . . . 6015 1 920 . 1 1 97 97 TYR N N 15 125.936 0.050 . 1 . . . . 87 . . . 6015 1 921 . 1 1 97 97 TYR H H 1 9.113 0.005 . 1 . . . . 87 . . . 6015 1 922 . 1 1 97 97 TYR CA C 13 56.775 0.050 . 1 . . . . 87 . . . 6015 1 923 . 1 1 97 97 TYR HA H 1 4.968 0.005 . 1 . . . . 87 . . . 6015 1 924 . 1 1 97 97 TYR C C 13 177.407 0.050 . 1 . . . . 87 . . . 6015 1 925 . 1 1 97 97 TYR CB C 13 43.790 0.050 . 1 . . . . 87 . . . 6015 1 926 . 1 1 97 97 TYR HB2 H 1 2.087 0.005 . 2 . . . . 87 . . . 6015 1 927 . 1 1 97 97 TYR HB3 H 1 0.700 0.005 . 2 . . . . 87 . . . 6015 1 928 . 1 1 97 97 TYR CD1 C 13 133.142 0.050 . 1 . . . . 87 . . . 6015 1 929 . 1 1 97 97 TYR HD1 H 1 6.798 0.005 . 1 . . . . 87 . . . 6015 1 930 . 1 1 97 97 TYR CE1 C 13 116.471 0.050 . 1 . . . . 87 . . . 6015 1 931 . 1 1 97 97 TYR HE1 H 1 6.590 0.005 . 1 . . . . 87 . . . 6015 1 932 . 1 1 98 98 ARG N N 15 119.535 0.050 . 1 . . . . 88 . . . 6015 1 933 . 1 1 98 98 ARG H H 1 9.106 0.005 . 1 . . . . 88 . . . 6015 1 934 . 1 1 98 98 ARG CA C 13 55.408 0.050 . 1 . . . . 88 . . . 6015 1 935 . 1 1 98 98 ARG HA H 1 5.305 0.005 . 1 . . . . 88 . . . 6015 1 936 . 1 1 98 98 ARG C C 13 179.453 0.050 . 1 . . . . 88 . . . 6015 1 937 . 1 1 98 98 ARG CB C 13 34.989 0.050 . 1 . . . . 88 . . . 6015 1 938 . 1 1 98 98 ARG HB2 H 1 1.718 0.005 . 2 . . . . 88 . . . 6015 1 939 . 1 1 98 98 ARG HB3 H 1 1.671 0.005 . 2 . . . . 88 . . . 6015 1 940 . 1 1 99 99 CYS N N 15 125.398 0.050 . 1 . . . . 89 . . . 6015 1 941 . 1 1 99 99 CYS H H 1 8.975 0.005 . 1 . . . . 89 . . . 6015 1 942 . 1 1 99 99 CYS CA C 13 57.209 0.050 . 1 . . . . 89 . . . 6015 1 943 . 1 1 99 99 CYS HA H 1 4.947 0.005 . 1 . . . . 89 . . . 6015 1 944 . 1 1 99 99 CYS C C 13 179.253 0.050 . 1 . . . . 89 . . . 6015 1 945 . 1 1 99 99 CYS CB C 13 30.148 0.050 . 1 . . . . 89 . . . 6015 1 946 . 1 1 99 99 CYS HB2 H 1 2.489 0.005 . 2 . . . . 89 . . . 6015 1 947 . 1 1 99 99 CYS HB3 H 1 2.317 0.005 . 2 . . . . 89 . . . 6015 1 948 . 1 1 100 100 GLU N N 15 129.447 0.050 . 1 . . . . 90 . . . 6015 1 949 . 1 1 100 100 GLU H H 1 9.486 0.005 . 1 . . . . 90 . . . 6015 1 950 . 1 1 100 100 GLU CA C 13 55.484 0.050 . 1 . . . . 90 . . . 6015 1 951 . 1 1 100 100 GLU HA H 1 4.789 0.005 . 1 . . . . 90 . . . 6015 1 952 . 1 1 100 100 GLU C C 13 178.848 0.050 . 1 . . . . 90 . . . 6015 1 953 . 1 1 100 100 GLU CB C 13 32.919 0.050 . 1 . . . . 90 . . . 6015 1 954 . 1 1 100 100 GLU HB2 H 1 2.099 0.005 . 2 . . . . 90 . . . 6015 1 955 . 1 1 100 100 GLU HB3 H 1 2.034 0.005 . 2 . . . . 90 . . . 6015 1 956 . 1 1 101 101 VAL N N 15 122.716 0.050 . 1 . . . . 91 . . . 6015 1 957 . 1 1 101 101 VAL H H 1 8.473 0.005 . 1 . . . . 91 . . . 6015 1 958 . 1 1 101 101 VAL CA C 13 59.308 0.050 . 1 . . . . 91 . . . 6015 1 959 . 1 1 101 101 VAL HA H 1 4.744 0.005 . 1 . . . . 91 . . . 6015 1 960 . 1 1 101 101 VAL C C 13 180.472 0.050 . 1 . . . . 91 . . . 6015 1 961 . 1 1 101 101 VAL CB C 13 34.213 0.050 . 1 . . . . 91 . . . 6015 1 962 . 1 1 101 101 VAL HB H 1 1.130 0.005 . 1 . . . . 91 . . . 6015 1 963 . 1 1 101 101 VAL CG1 C 13 21.867 0.050 . 2 . . . . 91 . . . 6015 1 964 . 1 1 101 101 VAL HG11 H 1 0.204 0.005 . 2 . . . . 91 . . . 6015 1 965 . 1 1 101 101 VAL HG12 H 1 0.204 0.005 . 2 . . . . 91 . . . 6015 1 966 . 1 1 101 101 VAL HG13 H 1 0.204 0.005 . 2 . . . . 91 . . . 6015 1 967 . 1 1 101 101 VAL CG2 C 13 22.000 0.050 . 2 . . . . 91 . . . 6015 1 968 . 1 1 101 101 VAL HG21 H 1 0.165 0.005 . 2 . . . . 91 . . . 6015 1 969 . 1 1 101 101 VAL HG22 H 1 0.165 0.005 . 2 . . . . 91 . . . 6015 1 970 . 1 1 101 101 VAL HG23 H 1 0.165 0.005 . 2 . . . . 91 . . . 6015 1 971 . 1 1 102 102 SER N N 15 118.885 0.050 . 1 . . . . 92 . . . 6015 1 972 . 1 1 102 102 SER H H 1 8.733 0.005 . 1 . . . . 92 . . . 6015 1 973 . 1 1 102 102 SER CA C 13 57.083 0.050 . 1 . . . . 92 . . . 6015 1 974 . 1 1 102 102 SER HA H 1 5.243 0.005 . 1 . . . . 92 . . . 6015 1 975 . 1 1 102 102 SER C C 13 179.544 0.050 . 1 . . . . 92 . . . 6015 1 976 . 1 1 102 102 SER CB C 13 66.568 0.050 . 1 . . . . 92 . . . 6015 1 977 . 1 1 102 102 SER HB2 H 1 3.937 0.005 . 1 . . . . 92 . . . 6015 1 978 . 1 1 103 103 THR N N 15 115.498 0.050 . 1 . . . . 93 . . . 6015 1 979 . 1 1 103 103 THR H H 1 8.556 0.005 . 1 . . . . 93 . . . 6015 1 980 . 1 1 103 103 THR CA C 13 59.500 0.050 . 1 . . . . 93 . . . 6015 1 981 . 1 1 103 103 THR HA H 1 4.776 0.005 . 1 . . . . 93 . . . 6015 1 982 . 1 1 103 103 THR C C 13 178.488 0.050 . 1 . . . . 93 . . . 6015 1 983 . 1 1 103 103 THR CB C 13 70.710 0.050 . 1 . . . . 93 . . . 6015 1 984 . 1 1 103 103 THR HB H 1 4.553 0.005 . 1 . . . . 93 . . . 6015 1 985 . 1 1 103 103 THR CG2 C 13 23.216 0.050 . 1 . . . . 93 . . . 6015 1 986 . 1 1 103 103 THR HG21 H 1 1.029 0.005 . 1 . . . . 93 . . . 6015 1 987 . 1 1 103 103 THR HG22 H 1 1.029 0.005 . 1 . . . . 93 . . . 6015 1 988 . 1 1 103 103 THR HG23 H 1 1.029 0.005 . 1 . . . . 93 . . . 6015 1 989 . 1 1 104 104 LYS N N 15 120.269 0.050 . 1 . . . . 94 . . . 6015 1 990 . 1 1 104 104 LYS H H 1 8.326 0.005 . 1 . . . . 94 . . . 6015 1 991 . 1 1 104 104 LYS CA C 13 59.636 0.050 . 1 . . . . 94 . . . 6015 1 992 . 1 1 104 104 LYS HA H 1 4.043 0.005 . 1 . . . . 94 . . . 6015 1 993 . 1 1 104 104 LYS C C 13 176.159 0.050 . 1 . . . . 94 . . . 6015 1 994 . 1 1 104 104 LYS CB C 13 32.142 0.050 . 1 . . . . 94 . . . 6015 1 995 . 1 1 104 104 LYS HB2 H 1 1.921 0.005 . 2 . . . . 94 . . . 6015 1 996 . 1 1 104 104 LYS HB3 H 1 1.779 0.005 . 2 . . . . 94 . . . 6015 1 997 . 1 1 104 104 LYS CG C 13 24.764 0.050 . 1 . . . . 94 . . . 6015 1 998 . 1 1 104 104 LYS CD C 13 29.225 0.050 . 1 . . . . 94 . . . 6015 1 999 . 1 1 104 104 LYS CE C 13 42.277 0.050 . 1 . . . . 94 . . . 6015 1 1000 . 1 1 104 104 LYS HG2 H 1 1.410 0.005 . 1 . . . . 94 . . . 6015 1 1001 . 1 1 104 104 LYS HD2 H 1 1.691 0.005 . 1 . . . . 94 . . . 6015 1 1002 . 1 1 104 104 LYS HE2 H 1 2.989 0.005 . 1 . . . . 94 . . . 6015 1 1003 . 1 1 105 105 ASP N N 15 114.569 0.050 . 1 . . . . 95 . . . 6015 1 1004 . 1 1 105 105 ASP H H 1 7.969 0.005 . 1 . . . . 95 . . . 6015 1 1005 . 1 1 105 105 ASP CA C 13 54.212 0.050 . 1 . . . . 95 . . . 6015 1 1006 . 1 1 105 105 ASP HA H 1 4.735 0.005 . 1 . . . . 95 . . . 6015 1 1007 . 1 1 105 105 ASP C C 13 177.804 0.050 . 1 . . . . 95 . . . 6015 1 1008 . 1 1 105 105 ASP CB C 13 42.754 0.050 . 1 . . . . 95 . . . 6015 1 1009 . 1 1 105 105 ASP HB2 H 1 2.673 0.005 . 2 . . . . 95 . . . 6015 1 1010 . 1 1 105 105 ASP HB3 H 1 2.631 0.005 . 2 . . . . 95 . . . 6015 1 1011 . 1 1 106 106 LYS N N 15 120.219 0.050 . 1 . . . . 96 . . . 6015 1 1012 . 1 1 106 106 LYS H H 1 7.546 0.005 . 1 . . . . 96 . . . 6015 1 1013 . 1 1 106 106 LYS CA C 13 55.610 0.050 . 1 . . . . 96 . . . 6015 1 1014 . 1 1 106 106 LYS HA H 1 4.783 0.005 . 1 . . . . 96 . . . 6015 1 1015 . 1 1 106 106 LYS C C 13 179.158 0.050 . 1 . . . . 96 . . . 6015 1 1016 . 1 1 106 106 LYS CB C 13 38.354 0.050 . 1 . . . . 96 . . . 6015 1 1017 . 1 1 106 106 LYS HB2 H 1 1.672 0.005 . 2 . . . . 96 . . . 6015 1 1018 . 1 1 106 106 LYS HB3 H 1 1.563 0.005 . 2 . . . . 96 . . . 6015 1 1019 . 1 1 106 106 LYS CG C 13 24.762 0.050 . 1 . . . . 96 . . . 6015 1 1020 . 1 1 106 106 LYS CE C 13 42.300 0.050 . 1 . . . . 96 . . . 6015 1 1021 . 1 1 106 106 LYS HG2 H 1 1.318 0.005 . 1 . . . . 96 . . . 6015 1 1022 . 1 1 106 106 LYS HE2 H 1 2.956 0.005 . 1 . . . . 96 . . . 6015 1 1023 . 1 1 107 107 PHE N N 15 122.379 0.050 . 1 . . . . 97 . . . 6015 1 1024 . 1 1 107 107 PHE H H 1 8.055 0.005 . 1 . . . . 97 . . . 6015 1 1025 . 1 1 107 107 PHE CA C 13 56.744 0.050 . 1 . . . . 97 . . . 6015 1 1026 . 1 1 107 107 PHE HA H 1 5.249 0.005 . 1 . . . . 97 . . . 6015 1 1027 . 1 1 107 107 PHE C C 13 179.618 0.050 . 1 . . . . 97 . . . 6015 1 1028 . 1 1 107 107 PHE CB C 13 43.607 0.050 . 1 . . . . 97 . . . 6015 1 1029 . 1 1 107 107 PHE HB2 H 1 3.100 0.005 . 2 . . . . 97 . . . 6015 1 1030 . 1 1 107 107 PHE HB3 H 1 2.676 0.005 . 2 . . . . 97 . . . 6015 1 1031 . 1 1 107 107 PHE CD1 C 13 132.154 0.050 . 1 . . . . 97 . . . 6015 1 1032 . 1 1 107 107 PHE HD1 H 1 7.094 0.005 . 1 . . . . 97 . . . 6015 1 1033 . 1 1 107 107 PHE CE1 C 13 129.891 0.050 . 1 . . . . 97 . . . 6015 1 1034 . 1 1 107 107 PHE HE1 H 1 7.259 0.005 . 1 . . . . 97 . . . 6015 1 1035 . 1 1 108 108 ASP N N 15 124.964 0.050 . 1 . . . . 98 . . . 6015 1 1036 . 1 1 108 108 ASP H H 1 8.413 0.005 . 1 . . . . 98 . . . 6015 1 1037 . 1 1 108 108 ASP CA C 13 52.856 0.050 . 1 . . . . 98 . . . 6015 1 1038 . 1 1 108 108 ASP HA H 1 4.699 0.005 . 1 . . . . 98 . . . 6015 1 1039 . 1 1 108 108 ASP C C 13 180.459 0.050 . 1 . . . . 98 . . . 6015 1 1040 . 1 1 108 108 ASP CB C 13 45.084 0.050 . 1 . . . . 98 . . . 6015 1 1041 . 1 1 108 108 ASP HB2 H 1 2.581 0.005 . 2 . . . . 98 . . . 6015 1 1042 . 1 1 108 108 ASP HB3 H 1 2.282 0.005 . 2 . . . . 98 . . . 6015 1 1043 . 1 1 109 109 CYS N N 15 117.844 0.050 . 1 . . . . 99 . . . 6015 1 1044 . 1 1 109 109 CYS H H 1 9.226 0.005 . 1 . . . . 99 . . . 6015 1 1045 . 1 1 109 109 CYS CA C 13 55.992 0.050 . 1 . . . . 99 . . . 6015 1 1046 . 1 1 109 109 CYS HA H 1 5.701 0.005 . 1 . . . . 99 . . . 6015 1 1047 . 1 1 109 109 CYS C C 13 176.951 0.050 . 1 . . . . 99 . . . 6015 1 1048 . 1 1 109 109 CYS CB C 13 31.372 0.050 . 1 . . . . 99 . . . 6015 1 1049 . 1 1 109 109 CYS HB2 H 1 2.883 0.005 . 2 . . . . 99 . . . 6015 1 1050 . 1 1 109 109 CYS HB3 H 1 2.736 0.005 . 2 . . . . 99 . . . 6015 1 1051 . 1 1 110 110 SER N N 15 120.350 0.050 . 1 . . . . 100 . . . 6015 1 1052 . 1 1 110 110 SER H H 1 8.893 0.005 . 1 . . . . 100 . . . 6015 1 1053 . 1 1 110 110 SER CA C 13 58.485 0.050 . 1 . . . . 100 . . . 6015 1 1054 . 1 1 110 110 SER HA H 1 4.658 0.005 . 1 . . . . 100 . . . 6015 1 1055 . 1 1 110 110 SER C C 13 179.867 0.050 . 1 . . . . 100 . . . 6015 1 1056 . 1 1 110 110 SER CB C 13 66.827 0.050 . 1 . . . . 100 . . . 6015 1 1057 . 1 1 110 110 SER HB2 H 1 3.390 0.005 . 2 . . . . 100 . . . 6015 1 1058 . 1 1 110 110 SER HB3 H 1 2.950 0.005 . 2 . . . . 100 . . . 6015 1 1059 . 1 1 111 111 ASN N N 15 127.340 0.050 . 1 . . . . 101 . . . 6015 1 1060 . 1 1 111 111 ASN H H 1 9.044 0.005 . 1 . . . . 101 . . . 6015 1 1061 . 1 1 111 111 ASN CA C 13 53.218 0.050 . 1 . . . . 101 . . . 6015 1 1062 . 1 1 111 111 ASN HA H 1 5.506 0.005 . 1 . . . . 101 . . . 6015 1 1063 . 1 1 111 111 ASN C C 13 178.003 0.050 . 1 . . . . 101 . . . 6015 1 1064 . 1 1 111 111 ASN CB C 13 40.934 0.050 . 1 . . . . 101 . . . 6015 1 1065 . 1 1 111 111 ASN HB2 H 1 2.826 0.005 . 2 . . . . 101 . . . 6015 1 1066 . 1 1 111 111 ASN HB3 H 1 2.696 0.005 . 2 . . . . 101 . . . 6015 1 1067 . 1 1 111 111 ASN ND2 N 15 113.644 0.050 . 1 . . . . 101 . . . 6015 1 1068 . 1 1 111 111 ASN HD21 H 1 7.435 0.005 . 1 . . . . 101 . . . 6015 1 1069 . 1 1 111 111 ASN HD22 H 1 6.720 0.005 . 1 . . . . 101 . . . 6015 1 1070 . 1 1 112 112 PHE N N 15 121.303 0.050 . 1 . . . . 102 . . . 6015 1 1071 . 1 1 112 112 PHE H H 1 8.559 0.005 . 1 . . . . 102 . . . 6015 1 1072 . 1 1 112 112 PHE CA C 13 56.983 0.050 . 1 . . . . 102 . . . 6015 1 1073 . 1 1 112 112 PHE HA H 1 4.988 0.005 . 1 . . . . 102 . . . 6015 1 1074 . 1 1 112 112 PHE C C 13 181.700 0.050 . 1 . . . . 102 . . . 6015 1 1075 . 1 1 112 112 PHE CB C 13 39.907 0.050 . 1 . . . . 102 . . . 6015 1 1076 . 1 1 112 112 PHE HB2 H 1 2.909 0.005 . 2 . . . . 102 . . . 6015 1 1077 . 1 1 112 112 PHE HB3 H 1 2.713 0.005 . 2 . . . . 102 . . . 6015 1 1078 . 1 1 112 112 PHE CD1 C 13 129.653 0.050 . 1 . . . . 102 . . . 6015 1 1079 . 1 1 112 112 PHE HD1 H 1 6.788 0.005 . 1 . . . . 102 . . . 6015 1 1080 . 1 1 113 113 ASN N N 15 120.497 0.050 . 1 . . . . 103 . . . 6015 1 1081 . 1 1 113 113 ASN H H 1 9.240 0.005 . 1 . . . . 103 . . . 6015 1 1082 . 1 1 113 113 ASN CA C 13 52.658 0.050 . 1 . . . . 103 . . . 6015 1 1083 . 1 1 113 113 ASN HA H 1 5.540 0.005 . 1 . . . . 103 . . . 6015 1 1084 . 1 1 113 113 ASN C C 13 179.873 0.050 . 1 . . . . 103 . . . 6015 1 1085 . 1 1 113 113 ASN CB C 13 43.013 0.050 . 1 . . . . 103 . . . 6015 1 1086 . 1 1 113 113 ASN HB2 H 1 2.616 0.005 . 2 . . . . 103 . . . 6015 1 1087 . 1 1 113 113 ASN HB3 H 1 2.501 0.005 . 2 . . . . 103 . . . 6015 1 1088 . 1 1 113 113 ASN ND2 N 15 116.473 0.050 . 1 . . . . 103 . . . 6015 1 1089 . 1 1 113 113 ASN HD21 H 1 7.719 0.005 . 1 . . . . 103 . . . 6015 1 1090 . 1 1 113 113 ASN HD22 H 1 6.745 0.005 . 1 . . . . 103 . . . 6015 1 1091 . 1 1 114 114 LEU N N 15 122.672 0.050 . 1 . . . . 104 . . . 6015 1 1092 . 1 1 114 114 LEU H H 1 8.793 0.005 . 1 . . . . 104 . . . 6015 1 1093 . 1 1 114 114 LEU CA C 13 53.553 0.050 . 1 . . . . 104 . . . 6015 1 1094 . 1 1 114 114 LEU HA H 1 5.428 0.005 . 1 . . . . 104 . . . 6015 1 1095 . 1 1 114 114 LEU C C 13 177.094 0.050 . 1 . . . . 104 . . . 6015 1 1096 . 1 1 114 114 LEU CB C 13 45.343 0.050 . 1 . . . . 104 . . . 6015 1 1097 . 1 1 114 114 LEU HB2 H 1 2.192 0.005 . 2 . . . . 104 . . . 6015 1 1098 . 1 1 114 114 LEU HB3 H 1 1.229 0.005 . 2 . . . . 104 . . . 6015 1 1099 . 1 1 114 114 LEU CG C 13 28.078 0.050 . 1 . . . . 104 . . . 6015 1 1100 . 1 1 114 114 LEU HG H 1 1.330 0.005 . 1 . . . . 104 . . . 6015 1 1101 . 1 1 114 114 LEU CD1 C 13 23.318 0.050 . 2 . . . . 104 . . . 6015 1 1102 . 1 1 114 114 LEU HD11 H 1 0.968 0.005 . 2 . . . . 104 . . . 6015 1 1103 . 1 1 114 114 LEU HD12 H 1 0.968 0.005 . 2 . . . . 104 . . . 6015 1 1104 . 1 1 114 114 LEU HD13 H 1 0.968 0.005 . 2 . . . . 104 . . . 6015 1 1105 . 1 1 114 114 LEU CD2 C 13 26.437 0.050 . 2 . . . . 104 . . . 6015 1 1106 . 1 1 114 114 LEU HD21 H 1 0.821 0.005 . 2 . . . . 104 . . . 6015 1 1107 . 1 1 114 114 LEU HD22 H 1 0.821 0.005 . 2 . . . . 104 . . . 6015 1 1108 . 1 1 114 114 LEU HD23 H 1 0.821 0.005 . 2 . . . . 104 . . . 6015 1 1109 . 1 1 115 115 THR N N 15 124.796 0.050 . 1 . . . . 105 . . . 6015 1 1110 . 1 1 115 115 THR H H 1 8.401 0.005 . 1 . . . . 105 . . . 6015 1 1111 . 1 1 115 115 THR CA C 13 62.951 0.050 . 1 . . . . 105 . . . 6015 1 1112 . 1 1 115 115 THR HA H 1 4.533 0.005 . 1 . . . . 105 . . . 6015 1 1113 . 1 1 115 115 THR C C 13 181.072 0.050 . 1 . . . . 105 . . . 6015 1 1114 . 1 1 115 115 THR CB C 13 70.710 0.050 . 1 . . . . 105 . . . 6015 1 1115 . 1 1 115 115 THR HB H 1 3.929 0.005 . 1 . . . . 105 . . . 6015 1 1116 . 1 1 115 115 THR CG2 C 13 21.313 0.050 . 1 . . . . 105 . . . 6015 1 1117 . 1 1 115 115 THR HG21 H 1 0.963 0.005 . 1 . . . . 105 . . . 6015 1 1118 . 1 1 115 115 THR HG22 H 1 0.963 0.005 . 1 . . . . 105 . . . 6015 1 1119 . 1 1 115 115 THR HG23 H 1 0.963 0.005 . 1 . . . . 105 . . . 6015 1 1120 . 1 1 116 116 VAL N N 15 129.144 0.050 . 1 . . . . 106 . . . 6015 1 1121 . 1 1 116 116 VAL H H 1 8.151 0.005 . 1 . . . . 106 . . . 6015 1 1122 . 1 1 116 116 VAL CA C 13 60.506 0.050 . 1 . . . . 106 . . . 6015 1 1123 . 1 1 116 116 VAL HA H 1 4.725 0.005 . 1 . . . . 106 . . . 6015 1 1124 . 1 1 116 116 VAL C C 13 177.757 0.050 . 1 . . . . 106 . . . 6015 1 1125 . 1 1 116 116 VAL CB C 13 31.880 0.050 . 1 . . . . 106 . . . 6015 1 1126 . 1 1 116 116 VAL HB H 1 1.850 0.005 . 1 . . . . 106 . . . 6015 1 1127 . 1 1 116 116 VAL CG1 C 13 20.118 0.050 . 2 . . . . 106 . . . 6015 1 1128 . 1 1 116 116 VAL HG11 H 1 0.679 0.005 . 2 . . . . 106 . . . 6015 1 1129 . 1 1 116 116 VAL HG12 H 1 0.679 0.005 . 2 . . . . 106 . . . 6015 1 1130 . 1 1 116 116 VAL HG13 H 1 0.679 0.005 . 2 . . . . 106 . . . 6015 1 1131 . 1 1 116 116 VAL CG2 C 13 21.117 0.050 . 2 . . . . 106 . . . 6015 1 1132 . 1 1 116 116 VAL HG21 H 1 0.372 0.005 . 2 . . . . 106 . . . 6015 1 1133 . 1 1 116 116 VAL HG22 H 1 0.372 0.005 . 2 . . . . 106 . . . 6015 1 1134 . 1 1 116 116 VAL HG23 H 1 0.372 0.005 . 2 . . . . 106 . . . 6015 1 1135 . 1 1 117 117 HIS N N 15 127.733 0.050 . 1 . . . . 107 . . . 6015 1 1136 . 1 1 117 117 HIS H H 1 8.820 0.005 . 1 . . . . 107 . . . 6015 1 1137 . 1 1 117 117 HIS CA C 13 54.956 0.050 . 1 . . . . 107 . . . 6015 1 1138 . 1 1 117 117 HIS HA H 1 4.843 0.005 . 1 . . . . 107 . . . 6015 1 1139 . 1 1 117 117 HIS C C 13 179.375 0.050 . 1 . . . . 107 . . . 6015 1 1140 . 1 1 117 117 HIS CB C 13 32.148 0.050 . 1 . . . . 107 . . . 6015 1 1141 . 1 1 117 117 HIS HD2 H 1 6.922 0.005 . 2 . . . . 107 . . . 6015 1 1142 . 1 1 117 117 HIS HB2 H 1 3.075 0.005 . 1 . . . . 107 . . . 6015 1 1143 . 1 1 118 118 GLU N N 15 128.394 0.050 . 1 . . . . 108 . . . 6015 1 1144 . 1 1 118 118 GLU H H 1 8.563 0.005 . 1 . . . . 108 . . . 6015 1 1145 . 1 1 118 118 GLU CA C 13 58.771 0.050 . 1 . . . . 108 . . . 6015 1 1146 . 1 1 118 118 GLU HA H 1 4.142 0.005 . 1 . . . . 108 . . . 6015 1 1147 . 1 1 118 118 GLU CB C 13 31.365 0.050 . 1 . . . . 108 . . . 6015 1 1148 . 1 1 118 118 GLU HB2 H 1 2.108 0.005 . 2 . . . . 108 . . . 6015 1 1149 . 1 1 118 118 GLU HB3 H 1 1.911 0.005 . 2 . . . . 108 . . . 6015 1 1150 . 1 1 118 118 GLU CG C 13 37.730 0.050 . 1 . . . . 108 . . . 6015 1 1151 . 1 1 118 118 GLU HG2 H 1 2.233 0.005 . 1 . . . . 108 . . . 6015 1 stop_ save_