data_6508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6508 _Entry.Title ; complex structure of PCAF bromodomain with small chemical ligand NP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-17 _Entry.Accession_date 2005-02-23 _Entry.Last_release_date 2005-08-19 _Entry.Original_release_date 2005-08-19 _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 L. Zeng . . . 6508 2 J. Li . . . 6508 3 M. Muller . . . 6508 4 S. Yan . . . 6508 5 S. Mujtaba . . . 6508 6 C. Pan . . . 6508 7 Z. Wang . . . 6508 8 M. Zhou . M. . 6508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 408 6508 '15N chemical shifts' 107 6508 '1H chemical shifts' 765 6508 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-08-19 2005-02-17 original author . 6508 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6507 'PCAF with NP2' 6508 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6508 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15724976 _Citation.Full_citation . _Citation.Title 'Selective small molecules blocking HIV-1 Tat and coactivator PCAF association' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 127(8) _Citation.Journal_issue . _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 2376 _Citation.Page_last 2377 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 L. Zeng . . . 6508 1 2 J. Li . . . 6508 1 3 M. Muller . . . 6508 1 4 S. Yan . . . 6508 1 5 S. Mujtaba . . . 6508 1 6 C. Pan . . . 6508 1 7 Z. Wang . . . 6508 1 8 M. Zhou . M. . 6508 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BROMODOMAIN 6508 1 'CHEMICAL LIGAND' 6508 1 HISTONE-ACETYLTRANSFERASE 6508 1 NMR-STRUCTURE 6508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 6508 _Assembly.ID 1 _Assembly.Name 'Histone acetylatransferase PCAF (E.C.2.3.1.48)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _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 6508 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 'Histone acetylatransferase' 1 $PCAF . . . . . . . . . 6508 1 2 'CALCIUM (II) ION' 2 $CA_2+ . . . . . . . . . 6508 1 3 NP1 3 $NP1 . . . . . . . . . 6508 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1WUG . . . . . . 6508 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Histone acetylatransferase PCAF (E.C.2.3.1.48)' system 6508 1 PCAF abbreviation 6508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PCAF _Entity.Sf_category entity _Entity.Sf_framecode PCAF _Entity.Entry_ID 6508 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Histone acetylatransferase PCAF (E.C.2.3.1.48)' _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 ; GSHMSKEPRDPDQLYSTLKS ILQQVKSHQSAWPFMEPVKR TEAPGYYEVIRFPMDLKTMS ERLKNRYYVSKKLFMADLQR VFTNCKEYNPPESEYYKCAN ILEKFFFSKIKEAGLIDK ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4312 . brd_monomer . . . . . 100.00 118 98.31 98.31 1.63e-79 . . . . 6508 1 2 no BMRB 6507 . PCAF . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 3 no PDB 1JM4 . "Nmr Structure Of PCAF BROMODOMAIN IN COMPLEX WITH HIV-1 Tat Peptide" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 4 no PDB 1N72 . "Structure And Ligand Of A Histone Acetyltransferase Bromodomain" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 5 no PDB 1WUG . "Complex Structure Of Pcaf Bromodomain With Small Chemical Ligand Np1" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 6 no PDB 1WUM . "Complex Structure Of Pcaf Bromodomain With Small Chemical Ligand Np2" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 7 no PDB 1ZS5 . "Structure-Based Evaluation Of Selective And Non-Selective Small Molecules That Block Hiv-1 Tat And Pcaf Association" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 8 no PDB 2RNW . "The Structural Basis For Site-Specific Lysine-Acetylated Histone Recognition By The Bromodomains Of The Human Transcriptional C" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 9 no PDB 2RNX . "The Structural Basis For Site-Specific Lysine-Acetylated Histone Recognition By The Bromodomains Of The Human Transcriptional C" . . . . . 100.00 118 100.00 100.00 1.47e-81 . . . . 6508 1 10 no PDB 3GG3 . "Crystal Structure Of The Bromodomain Of Human Pcaf" . . . . . 99.15 119 97.44 97.44 5.84e-78 . . . . 6508 1 11 no DBJ BAI45566 . "K(lysine) acetyltransferase 2B [synthetic construct]" . . . . . 100.00 832 97.46 97.46 4.46e-72 . . . . 6508 1 12 no GB AAH60823 . "K(lysine) acetyltransferase 2B [Homo sapiens]" . . . . . 100.00 832 97.46 97.46 4.46e-72 . . . . 6508 1 13 no GB AAH70075 . "K(lysine) acetyltransferase 2B [Homo sapiens]" . . . . . 100.00 832 97.46 97.46 4.46e-72 . . . . 6508 1 14 no GB EAW64305 . "p300/CBP-associated factor, isoform CRA_a, partial [Homo sapiens]" . . . . . 100.00 825 97.46 97.46 5.76e-72 . . . . 6508 1 15 no GB EHH16790 . "hypothetical protein EGK_12137 [Macaca mulatta]" . . . . . 100.00 675 97.46 97.46 1.39e-72 . . . . 6508 1 16 no GB EHH51702 . "hypothetical protein EGM_11131 [Macaca fascicularis]" . . . . . 100.00 675 97.46 97.46 1.39e-72 . . . . 6508 1 17 no REF NP_003875 . "histone acetyltransferase KAT2B [Homo sapiens]" . . . . . 100.00 832 97.46 97.46 4.46e-72 . . . . 6508 1 18 no REF XP_001086807 . "PREDICTED: histone acetyltransferase KAT2B-like [Macaca mulatta]" . . . . . 100.00 858 97.46 97.46 1.24e-71 . . . . 6508 1 19 no REF XP_002814059 . "PREDICTED: histone acetyltransferase KAT2B-like, partial [Pongo abelii]" . . . . . 100.00 252 97.46 97.46 1.07e-76 . . . . 6508 1 20 no REF XP_003257301 . "PREDICTED: histone acetyltransferase KAT2B [Nomascus leucogenys]" . . . . . 100.00 811 97.46 97.46 3.89e-72 . . . . 6508 1 21 no REF XP_003480051 . "PREDICTED: histone acetyltransferase KAT2B [Cavia porcellus]" . . . . . 100.00 771 97.46 97.46 5.87e-72 . . . . 6508 1 22 no SP Q92831 . "RecName: Full=Histone acetyltransferase KAT2B; AltName: Full=Histone acetyltransferase PCAF; Short=Histone acetylase PCAF; AltN" . . . . . 100.00 832 97.46 97.46 4.46e-72 . . . . 6508 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Histone acetylatransferase PCAF (E.C.2.3.1.48)' common 6508 1 PCAF abbreviation 6508 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 6508 1 2 . SER . 6508 1 3 . HIS . 6508 1 4 . MET . 6508 1 5 . SER . 6508 1 6 . LYS . 6508 1 7 . GLU . 6508 1 8 . PRO . 6508 1 9 . ARG . 6508 1 10 . ASP . 6508 1 11 . PRO . 6508 1 12 . ASP . 6508 1 13 . GLN . 6508 1 14 . LEU . 6508 1 15 . TYR . 6508 1 16 . SER . 6508 1 17 . THR . 6508 1 18 . LEU . 6508 1 19 . LYS . 6508 1 20 . SER . 6508 1 21 . ILE . 6508 1 22 . LEU . 6508 1 23 . GLN . 6508 1 24 . GLN . 6508 1 25 . VAL . 6508 1 26 . LYS . 6508 1 27 . SER . 6508 1 28 . HIS . 6508 1 29 . GLN . 6508 1 30 . SER . 6508 1 31 . ALA . 6508 1 32 . TRP . 6508 1 33 . PRO . 6508 1 34 . PHE . 6508 1 35 . MET . 6508 1 36 . GLU . 6508 1 37 . PRO . 6508 1 38 . VAL . 6508 1 39 . LYS . 6508 1 40 . ARG . 6508 1 41 . THR . 6508 1 42 . GLU . 6508 1 43 . ALA . 6508 1 44 . PRO . 6508 1 45 . GLY . 6508 1 46 . TYR . 6508 1 47 . TYR . 6508 1 48 . GLU . 6508 1 49 . VAL . 6508 1 50 . ILE . 6508 1 51 . ARG . 6508 1 52 . PHE . 6508 1 53 . PRO . 6508 1 54 . MET . 6508 1 55 . ASP . 6508 1 56 . LEU . 6508 1 57 . LYS . 6508 1 58 . THR . 6508 1 59 . MET . 6508 1 60 . SER . 6508 1 61 . GLU . 6508 1 62 . ARG . 6508 1 63 . LEU . 6508 1 64 . LYS . 6508 1 65 . ASN . 6508 1 66 . ARG . 6508 1 67 . TYR . 6508 1 68 . TYR . 6508 1 69 . VAL . 6508 1 70 . SER . 6508 1 71 . LYS . 6508 1 72 . LYS . 6508 1 73 . LEU . 6508 1 74 . PHE . 6508 1 75 . MET . 6508 1 76 . ALA . 6508 1 77 . ASP . 6508 1 78 . LEU . 6508 1 79 . GLN . 6508 1 80 . ARG . 6508 1 81 . VAL . 6508 1 82 . PHE . 6508 1 83 . THR . 6508 1 84 . ASN . 6508 1 85 . CYS . 6508 1 86 . LYS . 6508 1 87 . GLU . 6508 1 88 . TYR . 6508 1 89 . ASN . 6508 1 90 . PRO . 6508 1 91 . PRO . 6508 1 92 . GLU . 6508 1 93 . SER . 6508 1 94 . GLU . 6508 1 95 . TYR . 6508 1 96 . TYR . 6508 1 97 . LYS . 6508 1 98 . CYS . 6508 1 99 . ALA . 6508 1 100 . ASN . 6508 1 101 . ILE . 6508 1 102 . LEU . 6508 1 103 . GLU . 6508 1 104 . LYS . 6508 1 105 . PHE . 6508 1 106 . PHE . 6508 1 107 . PHE . 6508 1 108 . SER . 6508 1 109 . LYS . 6508 1 110 . ILE . 6508 1 111 . LYS . 6508 1 112 . GLU . 6508 1 113 . ALA . 6508 1 114 . GLY . 6508 1 115 . LEU . 6508 1 116 . ILE . 6508 1 117 . ASP . 6508 1 118 . LYS . 6508 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6508 1 . SER 2 2 6508 1 . HIS 3 3 6508 1 . MET 4 4 6508 1 . SER 5 5 6508 1 . LYS 6 6 6508 1 . GLU 7 7 6508 1 . PRO 8 8 6508 1 . ARG 9 9 6508 1 . ASP 10 10 6508 1 . PRO 11 11 6508 1 . ASP 12 12 6508 1 . GLN 13 13 6508 1 . LEU 14 14 6508 1 . TYR 15 15 6508 1 . SER 16 16 6508 1 . THR 17 17 6508 1 . LEU 18 18 6508 1 . LYS 19 19 6508 1 . SER 20 20 6508 1 . ILE 21 21 6508 1 . LEU 22 22 6508 1 . GLN 23 23 6508 1 . GLN 24 24 6508 1 . VAL 25 25 6508 1 . LYS 26 26 6508 1 . SER 27 27 6508 1 . HIS 28 28 6508 1 . GLN 29 29 6508 1 . SER 30 30 6508 1 . ALA 31 31 6508 1 . TRP 32 32 6508 1 . PRO 33 33 6508 1 . PHE 34 34 6508 1 . MET 35 35 6508 1 . GLU 36 36 6508 1 . PRO 37 37 6508 1 . VAL 38 38 6508 1 . LYS 39 39 6508 1 . ARG 40 40 6508 1 . THR 41 41 6508 1 . GLU 42 42 6508 1 . ALA 43 43 6508 1 . PRO 44 44 6508 1 . GLY 45 45 6508 1 . TYR 46 46 6508 1 . TYR 47 47 6508 1 . GLU 48 48 6508 1 . VAL 49 49 6508 1 . ILE 50 50 6508 1 . ARG 51 51 6508 1 . PHE 52 52 6508 1 . PRO 53 53 6508 1 . MET 54 54 6508 1 . ASP 55 55 6508 1 . LEU 56 56 6508 1 . LYS 57 57 6508 1 . THR 58 58 6508 1 . MET 59 59 6508 1 . SER 60 60 6508 1 . GLU 61 61 6508 1 . ARG 62 62 6508 1 . LEU 63 63 6508 1 . LYS 64 64 6508 1 . ASN 65 65 6508 1 . ARG 66 66 6508 1 . TYR 67 67 6508 1 . TYR 68 68 6508 1 . VAL 69 69 6508 1 . SER 70 70 6508 1 . LYS 71 71 6508 1 . LYS 72 72 6508 1 . LEU 73 73 6508 1 . PHE 74 74 6508 1 . MET 75 75 6508 1 . ALA 76 76 6508 1 . ASP 77 77 6508 1 . LEU 78 78 6508 1 . GLN 79 79 6508 1 . ARG 80 80 6508 1 . VAL 81 81 6508 1 . PHE 82 82 6508 1 . THR 83 83 6508 1 . ASN 84 84 6508 1 . CYS 85 85 6508 1 . LYS 86 86 6508 1 . GLU 87 87 6508 1 . TYR 88 88 6508 1 . ASN 89 89 6508 1 . PRO 90 90 6508 1 . PRO 91 91 6508 1 . GLU 92 92 6508 1 . SER 93 93 6508 1 . GLU 94 94 6508 1 . TYR 95 95 6508 1 . TYR 96 96 6508 1 . LYS 97 97 6508 1 . CYS 98 98 6508 1 . ALA 99 99 6508 1 . ASN 100 100 6508 1 . ILE 101 101 6508 1 . LEU 102 102 6508 1 . GLU 103 103 6508 1 . LYS 104 104 6508 1 . PHE 105 105 6508 1 . PHE 106 106 6508 1 . PHE 107 107 6508 1 . SER 108 108 6508 1 . LYS 109 109 6508 1 . ILE 110 110 6508 1 . LYS 111 111 6508 1 . GLU 112 112 6508 1 . ALA 113 113 6508 1 . GLY 114 114 6508 1 . LEU 115 115 6508 1 . ILE 116 116 6508 1 . ASP 117 117 6508 1 . LYS 118 118 6508 1 stop_ save_ save_CA_2+ _Entity.Sf_category entity _Entity.Sf_framecode CA_2+ _Entity.Entry_ID 6508 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'CALCIUM (II) ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label $chem_comp_CA_2+ _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _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 . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Ca abbreviation 6508 2 'CALCIUM (II) ION' common 6508 2 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 . CA_2+ . 6508 2 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 . CA_2+ 1 1 6508 2 stop_ save_ save_NP1 _Entity.Sf_category entity _Entity.Sf_framecode NP1 _Entity.Entry_ID 6508 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name NP1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NP1 _Entity.Nonpolymer_comp_label $chem_comp_NP1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . 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 . NP1 . 6508 3 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 6508 _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 $PCAF . 9606 . . 'Homon sapiens' Human . . Eukaryota Metazoa Homon sapiens . . . . . . . . . . . . . . . . . . . . . 6508 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 6508 _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 $PCAF . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6508 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA_2+ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA_2+ _Chem_comp.Entry_ID 6508 _Chem_comp.ID CA_2+ _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code CA_2+ _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula CA1 _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Ca abbreviation 6508 CA_2+ 'CALCIUM (II) ION' common 6508 CA_2+ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . . 2+ . . . . . . . . . . . . . . . . . . . . . 6508 CA_2+ stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . CA . 6508 CA_2+ stop_ save_ save_chem_comp_NP1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NP1 _Chem_comp.Entry_ID 6508 _Chem_comp.ID NP1 _Chem_comp.Provenance . _Chem_comp.Name N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NP1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2005-01-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NP1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N3 O2' _Chem_comp.Formula_weight 209.245 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1WUG _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:08:02 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1ccc(c(c1)[N+](=O)[O-])NCCCN SMILES 'OpenEye OEToolkits' 1.5.0 6508 NP1 Cc1ccc(c(c1)[N+](=O)[O-])NCCCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6508 NP1 Cc1ccc(NCCCN)c(c1)[N+]([O-])=O SMILES CACTVS 3.341 6508 NP1 Cc1ccc(NCCCN)c(c1)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.341 6508 NP1 FKZUPMCBVURANR-UHFFFAOYSA-N InChIKey InChI 1.03 6508 NP1 InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3 InChI InChI 1.03 6508 NP1 [O-][N+](=O)c1cc(ccc1NCCCN)C SMILES ACDLabs 10.04 6508 NP1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N-(4-methyl-2-nitro-phenyl)propane-1,3-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6508 NP1 N-(4-methyl-2-nitrophenyl)propane-1,3-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 6508 NP1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID NZ . NZ . . N . . N 0 . . . . no no . . . . -3.638 . 10.305 . -11.745 . -5.799 0.138 -0.067 1 . 6508 NP1 CA . CA . . C . . N 0 . . . . no no . . . . -3.822 . 10.221 . -10.263 . -4.546 0.902 -0.004 2 . 6508 NP1 CB . CB . . C . . N 0 . . . . no no . . . . -5.316 . 10.463 . -10.023 . -3.359 -0.060 -0.078 3 . 6508 NP1 CG . CG . . C . . N 0 . . . . no no . . . . -6.136 . 9.440 . -10.817 . -2.053 0.735 -0.012 4 . 6508 NP1 NE . NE . . N . . N 0 . . . . no no . . . . -7.437 . 10.118 . -11.107 . -0.916 -0.187 -0.084 5 . 6508 NP1 CD . CD . . C . . N 0 . . . . yes no . . . . -8.221 . 10.536 . -10.112 . 0.389 0.310 -0.041 6 . 6508 NP1 CE1 . CE1 . . C . . N 0 . . . . yes no . . . . -7.979 . 11.794 . -9.506 . 0.613 1.681 -0.055 7 . 6508 NP1 CE2 . CE2 . . C . . N 0 . . . . yes no . . . . -9.325 . 9.751 . -9.687 . 1.465 -0.566 0.014 8 . 6508 NP1 NO2 . NO2 . . N . . N 1 . . . . no no . . . . -9.577 . 8.573 . -10.249 . 1.231 -2.027 0.028 9 . 6508 NP1 OC1 . OC1 . . O . . N 0 . . . . no no . . . . -8.747 . 8.084 . -11.293 . 1.983 -2.771 -0.577 10 . 6508 NP1 OC2 . OC2 . . O . . N -1 . . . . no no . . . . -10.683 . 7.802 . -9.797 . 0.287 -2.487 0.645 11 . 6508 NP1 CR1 . CR1 . . C . . N 0 . . . . yes no . . . . -8.819 . 12.252 . -8.465 . 1.904 2.168 -0.013 12 . 6508 NP1 CR2 . CR2 . . C . . N 0 . . . . yes no . . . . -10.163 . 10.215 . -8.648 . 2.754 -0.072 0.050 13 . 6508 NP1 CZ . CZ . . C . . N 0 . . . . yes no . . . . -9.910 . 11.463 . -8.038 . 2.974 1.293 0.042 14 . 6508 NP1 CM . CM . . C . . N 0 . . . . no no . . . . -10.811 . 11.954 . -6.936 . 4.382 1.829 0.086 15 . 6508 NP1 HNZ1 . HNZ1 . . H . . N 0 . . . . no no . . . . -3.984 . 11.174 . -12.153 . -5.845 -0.414 0.776 16 . 6508 NP1 HNZ2 . HNZ2 . . H . . N 0 . . . . no no . . . . -2.643 . 10.144 . -11.905 . -6.551 0.810 -0.015 17 . 6508 NP1 HA1 . HA1 . . H . . N 0 . . . . no no . . . . -3.158 . 10.909 . -9.689 . -4.506 1.457 0.933 18 . 6508 NP1 HA2 . HA2 . . H . . N 0 . . . . no no . . . . -3.444 . 9.272 . -9.817 . -4.502 1.599 -0.841 19 . 6508 NP1 HB1 . HB1 . . H . . N 0 . . . . no no . . . . -5.615 . 11.512 . -10.254 . -3.399 -0.615 -1.016 20 . 6508 NP1 HB2 . HB2 . . H . . N 0 . . . . no no . . . . -5.574 . 10.458 . -8.938 . -3.403 -0.757 0.759 21 . 6508 NP1 HG1 . HG1 . . H . . N 0 . . . . no no . . . . -6.246 . 8.456 . -10.304 . -2.013 1.290 0.925 22 . 6508 NP1 HG2 . HG2 . . H . . N 0 . . . . no no . . . . -5.617 . 9.055 . -11.726 . -2.009 1.431 -0.849 23 . 6508 NP1 HNE . HNE . . H . . N 0 . . . . no no . . . . -7.987 . 9.508 . -11.712 . -1.070 -1.141 -0.160 24 . 6508 NP1 HE1 . HE1 . . H . . N 0 . . . . no no . . . . -7.135 . 12.418 . -9.845 . -0.222 2.365 -0.097 25 . 6508 NP1 HR1 . HR1 . . H . . N 0 . . . . no no . . . . -8.623 . 13.226 . -7.985 . 2.079 3.234 -0.023 26 . 6508 NP1 HR2 . HR2 . . H . . N 0 . . . . no no . . . . -11.016 . 9.602 . -8.312 . 3.592 -0.752 0.092 27 . 6508 NP1 HM1 . HM1 . . H . . N 0 . . . . no no . . . . -11.195 . 12.962 . -7.218 . 4.682 1.975 1.124 28 . 6508 NP1 HM2 . HM2 . . H . . N 0 . . . . no no . . . . -11.672 . 11.331 . -6.599 . 5.056 1.118 -0.391 29 . 6508 NP1 HM3 . HM3 . . H . . N 0 . . . . no no . . . . -10.182 . 12.195 . -6.048 . 4.425 2.781 -0.442 30 . 6508 NP1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING NZ CA no N 1 . 6508 NP1 2 . SING NZ HNZ1 no N 2 . 6508 NP1 3 . SING NZ HNZ2 no N 3 . 6508 NP1 4 . SING CA CB no N 4 . 6508 NP1 5 . SING CA HA1 no N 5 . 6508 NP1 6 . SING CA HA2 no N 6 . 6508 NP1 7 . SING CB CG no N 7 . 6508 NP1 8 . SING CB HB1 no N 8 . 6508 NP1 9 . SING CB HB2 no N 9 . 6508 NP1 10 . SING CG NE no N 10 . 6508 NP1 11 . SING CG HG1 no N 11 . 6508 NP1 12 . SING CG HG2 no N 12 . 6508 NP1 13 . SING NE CD no N 13 . 6508 NP1 14 . SING NE HNE no N 14 . 6508 NP1 15 . DOUB CD CE1 yes N 15 . 6508 NP1 16 . SING CD CE2 yes N 16 . 6508 NP1 17 . SING CE1 CR1 yes N 17 . 6508 NP1 18 . SING CE1 HE1 no N 18 . 6508 NP1 19 . SING CE2 NO2 no N 19 . 6508 NP1 20 . DOUB CE2 CR2 yes N 20 . 6508 NP1 21 . DOUB NO2 OC1 no N 21 . 6508 NP1 22 . SING NO2 OC2 no N 22 . 6508 NP1 23 . DOUB CR1 CZ yes N 23 . 6508 NP1 24 . SING CR1 HR1 no N 24 . 6508 NP1 25 . SING CR2 CZ yes N 25 . 6508 NP1 26 . SING CR2 HR2 no N 26 . 6508 NP1 27 . SING CZ CM no N 27 . 6508 NP1 28 . SING CM HM1 no N 28 . 6508 NP1 29 . SING CM HM2 no N 29 . 6508 NP1 30 . SING CM HM3 no N 30 . 6508 NP1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6508 _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 'Histone acetylatransferase PCAF (E.C.2.3.1.48)' . . . 1 $PCAF . . 0.5 . . mM . . . . 6508 1 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6508 1 3 DTT . . . . . . . 5 . . mM . . . . 6508 1 4 D2O . . . . . . . 10 . . % . . . . 6508 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6508 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 6508 1 temperature 303 . K 6508 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 6508 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6508 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 6508 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6508 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6508 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 6508 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6508 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6508 1 3 '3D 13C SEPARATED FILTERED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6508 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 6508 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ 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 6508 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6508 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 13C SEPARATED FILTERED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 6508 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.25144953 . . . . . . . . . 6508 1 H 1 H2O protons . . . . ppm 4.79 internal direct 1.0 . . . . . . . . . 6508 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.10132911 . . . . . . . . . 6508 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6508 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _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 . 6508 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 5 5 SER HA H 1 4.451 . . . . . . . . . . . 6508 1 2 . 1 1 5 5 SER HB2 H 1 3.896 . . . . . . . . . . . 6508 1 3 . 1 1 5 5 SER CA C 13 58.274 . . . . . . . . . . . 6508 1 4 . 1 1 5 5 SER CB C 13 63.709 . . . . . . . . . . . 6508 1 5 . 1 1 6 6 LYS H H 1 8.375 . . . . . . . . . . . 6508 1 6 . 1 1 6 6 LYS HA H 1 4.354 . . . . . . . . . . . 6508 1 7 . 1 1 6 6 LYS HB2 H 1 1.901 . . . . . . . . . . . 6508 1 8 . 1 1 6 6 LYS HB3 H 1 1.757 . . . . . . . . . . . 6508 1 9 . 1 1 6 6 LYS HG2 H 1 1.447 . . . . . . . . . . . 6508 1 10 . 1 1 6 6 LYS HG3 H 1 1.432 . . . . . . . . . . . 6508 1 11 . 1 1 6 6 LYS HD2 H 1 1.680 . . . . . . . . . . . 6508 1 12 . 1 1 6 6 LYS HE2 H 1 3.008 . . . . . . . . . . . 6508 1 13 . 1 1 6 6 LYS CA C 13 55.787 . . . . . . . . . . . 6508 1 14 . 1 1 6 6 LYS CB C 13 32.889 . . . . . . . . . . . 6508 1 15 . 1 1 6 6 LYS CG C 13 24.718 . . . . . . . . . . . 6508 1 16 . 1 1 6 6 LYS CD C 13 28.968 . . . . . . . . . . . 6508 1 17 . 1 1 6 6 LYS CE C 13 41.812 . . . . . . . . . . . 6508 1 18 . 1 1 6 6 LYS N N 15 123.159 . . . . . . . . . . . 6508 1 19 . 1 1 7 7 GLU H H 1 8.329 . . . . . . . . . . . 6508 1 20 . 1 1 7 7 GLU HA H 1 4.570 . . . . . . . . . . . 6508 1 21 . 1 1 7 7 GLU HB2 H 1 2.062 . . . . . . . . . . . 6508 1 22 . 1 1 7 7 GLU HB3 H 1 1.920 . . . . . . . . . . . 6508 1 23 . 1 1 7 7 GLU HG2 H 1 2.303 . . . . . . . . . . . 6508 1 24 . 1 1 7 7 GLU CA C 13 54.337 . . . . . . . . . . . 6508 1 25 . 1 1 7 7 GLU CB C 13 29.653 . . . . . . . . . . . 6508 1 26 . 1 1 7 7 GLU CG C 13 35.919 . . . . . . . . . . . 6508 1 27 . 1 1 7 7 GLU N N 15 123.005 . . . . . . . . . . . 6508 1 28 . 1 1 8 8 PRO HA H 1 4.449 . . . . . . . . . . . 6508 1 29 . 1 1 8 8 PRO HB2 H 1 2.279 . . . . . . . . . . . 6508 1 30 . 1 1 8 8 PRO HB3 H 1 1.895 . . . . . . . . . . . 6508 1 31 . 1 1 8 8 PRO HG2 H 1 2.040 . . . . . . . . . . . 6508 1 32 . 1 1 8 8 PRO HD2 H 1 3.857 . . . . . . . . . . . 6508 1 33 . 1 1 8 8 PRO HD3 H 1 3.713 . . . . . . . . . . . 6508 1 34 . 1 1 8 8 PRO CA C 13 63.004 . . . . . . . . . . . 6508 1 35 . 1 1 8 8 PRO CB C 13 32.143 . . . . . . . . . . . 6508 1 36 . 1 1 8 8 PRO CG C 13 27.414 . . . . . . . . . . . 6508 1 37 . 1 1 8 8 PRO CD C 13 50.560 . . . . . . . . . . . 6508 1 38 . 1 1 9 9 ARG H H 1 8.463 . . . . . . . . . . . 6508 1 39 . 1 1 9 9 ARG HA H 1 4.349 . . . . . . . . . . . 6508 1 40 . 1 1 9 9 ARG HB2 H 1 1.872 . . . . . . . . . . . 6508 1 41 . 1 1 9 9 ARG HB3 H 1 1.791 . . . . . . . . . . . 6508 1 42 . 1 1 9 9 ARG HG2 H 1 1.683 . . . . . . . . . . . 6508 1 43 . 1 1 9 9 ARG HD2 H 1 3.201 . . . . . . . . . . . 6508 1 44 . 1 1 9 9 ARG CA C 13 55.811 . . . . . . . . . . . 6508 1 45 . 1 1 9 9 ARG CB C 13 30.898 . . . . . . . . . . . 6508 1 46 . 1 1 9 9 ARG CG C 13 27.211 . . . . . . . . . . . 6508 1 47 . 1 1 9 9 ARG CD C 13 43.273 . . . . . . . . . . . 6508 1 48 . 1 1 9 9 ARG N N 15 120.689 . . . . . . . . . . . 6508 1 49 . 1 1 10 10 ASP H H 1 8.263 . . . . . . . . . . . 6508 1 50 . 1 1 10 10 ASP HA H 1 4.899 . . . . . . . . . . . 6508 1 51 . 1 1 10 10 ASP HB2 H 1 2.794 . . . . . . . . . . . 6508 1 52 . 1 1 10 10 ASP HB3 H 1 2.724 . . . . . . . . . . . 6508 1 53 . 1 1 10 10 ASP CA C 13 52.302 . . . . . . . . . . . 6508 1 54 . 1 1 10 10 ASP CB C 13 41.351 . . . . . . . . . . . 6508 1 55 . 1 1 10 10 ASP N N 15 122.039 . . . . . . . . . . . 6508 1 56 . 1 1 11 11 PRO HA H 1 4.361 . . . . . . . . . . . 6508 1 57 . 1 1 11 11 PRO HB2 H 1 2.341 . . . . . . . . . . . 6508 1 58 . 1 1 11 11 PRO HB3 H 1 2.084 . . . . . . . . . . . 6508 1 59 . 1 1 11 11 PRO HG2 H 1 2.098 . . . . . . . . . . . 6508 1 60 . 1 1 11 11 PRO HD2 H 1 3.897 . . . . . . . . . . . 6508 1 61 . 1 1 11 11 PRO CA C 13 64.747 . . . . . . . . . . . 6508 1 62 . 1 1 11 11 PRO CB C 13 32.391 . . . . . . . . . . . 6508 1 63 . 1 1 11 11 PRO CG C 13 27.470 . . . . . . . . . . . 6508 1 64 . 1 1 11 11 PRO CD C 13 50.809 . . . . . . . . . . . 6508 1 65 . 1 1 12 12 ASP H H 1 8.411 . . . . . . . . . . . 6508 1 66 . 1 1 12 12 ASP HA H 1 4.712 . . . . . . . . . . . 6508 1 67 . 1 1 12 12 ASP HB2 H 1 2.844 . . . . . . . . . . . 6508 1 68 . 1 1 12 12 ASP HB3 H 1 2.775 . . . . . . . . . . . 6508 1 69 . 1 1 12 12 ASP CA C 13 55.787 . . . . . . . . . . . 6508 1 70 . 1 1 12 12 ASP CB C 13 40.853 . . . . . . . . . . . 6508 1 71 . 1 1 12 12 ASP N N 15 119.763 . . . . . . . . . . . 6508 1 72 . 1 1 13 13 GLN H H 1 8.196 . . . . . . . . . . . 6508 1 73 . 1 1 13 13 GLN HA H 1 4.215 . . . . . . . . . . . 6508 1 74 . 1 1 13 13 GLN HB2 H 1 2.184 . . . . . . . . . . . 6508 1 75 . 1 1 13 13 GLN HG2 H 1 2.528 . . . . . . . . . . . 6508 1 76 . 1 1 13 13 GLN HG3 H 1 2.412 . . . . . . . . . . . 6508 1 77 . 1 1 13 13 GLN CA C 13 58.276 . . . . . . . . . . . 6508 1 78 . 1 1 13 13 GLN CB C 13 28.906 . . . . . . . . . . . 6508 1 79 . 1 1 13 13 GLN CG C 13 33.852 . . . . . . . . . . . 6508 1 80 . 1 1 13 13 GLN N N 15 121.461 . . . . . . . . . . . 6508 1 81 . 1 1 14 14 LEU H H 1 8.197 . . . . . . . . . . . 6508 1 82 . 1 1 14 14 LEU HA H 1 4.081 . . . . . . . . . . . 6508 1 83 . 1 1 14 14 LEU HB2 H 1 1.884 . . . . . . . . . . . 6508 1 84 . 1 1 14 14 LEU HB3 H 1 1.585 . . . . . . . . . . . 6508 1 85 . 1 1 14 14 LEU HG H 1 1.482 . . . . . . . . . . . 6508 1 86 . 1 1 14 14 LEU HD11 H 1 0.842 . . . . . . . . . . . 6508 1 87 . 1 1 14 14 LEU HD12 H 1 0.842 . . . . . . . . . . . 6508 1 88 . 1 1 14 14 LEU HD13 H 1 0.842 . . . . . . . . . . . 6508 1 89 . 1 1 14 14 LEU HD21 H 1 0.812 . . . . . . . . . . . 6508 1 90 . 1 1 14 14 LEU HD22 H 1 0.812 . . . . . . . . . . . 6508 1 91 . 1 1 14 14 LEU HD23 H 1 0.812 . . . . . . . . . . . 6508 1 92 . 1 1 14 14 LEU CA C 13 58.275 . . . . . . . . . . . 6508 1 93 . 1 1 14 14 LEU CB C 13 41.102 . . . . . . . . . . . 6508 1 94 . 1 1 14 14 LEU CG C 13 26.916 . . . . . . . . . . . 6508 1 95 . 1 1 14 14 LEU CD1 C 13 25.672 . . . . . . . . . . . 6508 1 96 . 1 1 14 14 LEU CD2 C 13 23.182 . . . . . . . . . . . 6508 1 97 . 1 1 14 14 LEU N N 15 121.461 . . . . . . . . . . . 6508 1 98 . 1 1 15 15 TYR H H 1 7.996 . . . . . . . . . . . 6508 1 99 . 1 1 15 15 TYR HA H 1 4.041 . . . . . . . . . . . 6508 1 100 . 1 1 15 15 TYR HB2 H 1 3.346 . . . . . . . . . . . 6508 1 101 . 1 1 15 15 TYR HB3 H 1 3.079 . . . . . . . . . . . 6508 1 102 . 1 1 15 15 TYR HD1 H 1 7.075 . . . . . . . . . . . 6508 1 103 . 1 1 15 15 TYR HE1 H 1 6.908 . . . . . . . . . . . 6508 1 104 . 1 1 15 15 TYR CA C 13 62.071 . . . . . . . . . . . 6508 1 105 . 1 1 15 15 TYR CB C 13 38.561 . . . . . . . . . . . 6508 1 106 . 1 1 15 15 TYR CD1 C 13 132.883 . . . . . . . . . . . 6508 1 107 . 1 1 15 15 TYR CE1 C 13 118.389 . . . . . . . . . . . 6508 1 108 . 1 1 15 15 TYR N N 15 118.981 . . . . . . . . . . . 6508 1 109 . 1 1 16 16 SER H H 1 8.207 . . . . . . . . . . . 6508 1 110 . 1 1 16 16 SER HA H 1 4.202 . . . . . . . . . . . 6508 1 111 . 1 1 16 16 SER HB2 H 1 4.057 . . . . . . . . . . . 6508 1 112 . 1 1 16 16 SER HB3 H 1 3.943 . . . . . . . . . . . 6508 1 113 . 1 1 16 16 SER CA C 13 58.027 . . . . . . . . . . . 6508 1 114 . 1 1 16 16 SER CB C 13 62.009 . . . . . . . . . . . 6508 1 115 . 1 1 16 16 SER N N 15 112.198 . . . . . . . . . . . 6508 1 116 . 1 1 17 17 THR H H 1 8.032 . . . . . . . . . . . 6508 1 117 . 1 1 17 17 THR HA H 1 3.959 . . . . . . . . . . . 6508 1 118 . 1 1 17 17 THR HB H 1 4.283 . . . . . . . . . . . 6508 1 119 . 1 1 17 17 THR HG21 H 1 1.170 . . . . . . . . . . . 6508 1 120 . 1 1 17 17 THR HG22 H 1 1.170 . . . . . . . . . . . 6508 1 121 . 1 1 17 17 THR HG23 H 1 1.170 . . . . . . . . . . . 6508 1 122 . 1 1 17 17 THR CA C 13 66.738 . . . . . . . . . . . 6508 1 123 . 1 1 17 17 THR CB C 13 68.481 . . . . . . . . . . . 6508 1 124 . 1 1 17 17 THR CG2 C 13 21.440 . . . . . . . . . . . 6508 1 125 . 1 1 17 17 THR N N 15 120.371 . . . . . . . . . . . 6508 1 126 . 1 1 18 18 LEU H H 1 8.504 . . . . . . . . . . . 6508 1 127 . 1 1 18 18 LEU HA H 1 3.295 . . . . . . . . . . . 6508 1 128 . 1 1 18 18 LEU HB2 H 1 1.552 . . . . . . . . . . . 6508 1 129 . 1 1 18 18 LEU HB3 H 1 0.351 . . . . . . . . . . . 6508 1 130 . 1 1 18 18 LEU HG H 1 1.698 . . . . . . . . . . . 6508 1 131 . 1 1 18 18 LEU HD11 H 1 0.512 . . . . . . . . . . . 6508 1 132 . 1 1 18 18 LEU HD12 H 1 0.512 . . . . . . . . . . . 6508 1 133 . 1 1 18 18 LEU HD13 H 1 0.512 . . . . . . . . . . . 6508 1 134 . 1 1 18 18 LEU HD21 H 1 -0.163 . . . . . . . . . . . 6508 1 135 . 1 1 18 18 LEU HD22 H 1 -0.163 . . . . . . . . . . . 6508 1 136 . 1 1 18 18 LEU HD23 H 1 -0.163 . . . . . . . . . . . 6508 1 137 . 1 1 18 18 LEU CA C 13 57.778 . . . . . . . . . . . 6508 1 138 . 1 1 18 18 LEU CB C 13 39.609 . . . . . . . . . . . 6508 1 139 . 1 1 18 18 LEU CG C 13 24.675 . . . . . . . . . . . 6508 1 140 . 1 1 18 18 LEU CD1 C 13 25.423 . . . . . . . . . . . 6508 1 141 . 1 1 18 18 LEU CD2 C 13 19.983 . . . . . . . . . . . 6508 1 142 . 1 1 18 18 LEU N N 15 120.689 . . . . . . . . . . . 6508 1 143 . 1 1 19 19 LYS H H 1 8.572 . . . . . . . . . . . 6508 1 144 . 1 1 19 19 LYS HA H 1 3.715 . . . . . . . . . . . 6508 1 145 . 1 1 19 19 LYS HB2 H 1 1.729 . . . . . . . . . . . 6508 1 146 . 1 1 19 19 LYS HB3 H 1 1.398 . . . . . . . . . . . 6508 1 147 . 1 1 19 19 LYS HG2 H 1 1.283 . . . . . . . . . . . 6508 1 148 . 1 1 19 19 LYS HD2 H 1 1.648 . . . . . . . . . . . 6508 1 149 . 1 1 19 19 LYS HE2 H 1 2.958 . . . . . . . . . . . 6508 1 150 . 1 1 19 19 LYS CA C 13 59.898 . . . . . . . . . . . 6508 1 151 . 1 1 19 19 LYS CB C 13 32.391 . . . . . . . . . . . 6508 1 152 . 1 1 19 19 LYS CG C 13 24.676 . . . . . . . . . . . 6508 1 153 . 1 1 19 19 LYS CD C 13 29.654 . . . . . . . . . . . 6508 1 154 . 1 1 19 19 LYS CE C 13 41.850 . . . . . . . . . . . 6508 1 155 . 1 1 19 19 LYS N N 15 118.682 . . . . . . . . . . . 6508 1 156 . 1 1 20 20 SER H H 1 7.550 . . . . . . . . . . . 6508 1 157 . 1 1 20 20 SER HA H 1 4.318 . . . . . . . . . . . 6508 1 158 . 1 1 20 20 SER HB2 H 1 4.084 . . . . . . . . . . . 6508 1 159 . 1 1 20 20 SER CA C 13 61.263 . . . . . . . . . . . 6508 1 160 . 1 1 20 20 SER CB C 13 62.759 . . . . . . . . . . . 6508 1 161 . 1 1 20 20 SER N N 15 113.278 . . . . . . . . . . . 6508 1 162 . 1 1 21 21 ILE H H 1 7.950 . . . . . . . . . . . 6508 1 163 . 1 1 21 21 ILE HA H 1 3.790 . . . . . . . . . . . 6508 1 164 . 1 1 21 21 ILE HB H 1 1.937 . . . . . . . . . . . 6508 1 165 . 1 1 21 21 ILE HG12 H 1 1.765 . . . . . . . . . . . 6508 1 166 . 1 1 21 21 ILE HG13 H 1 1.066 . . . . . . . . . . . 6508 1 167 . 1 1 21 21 ILE HG21 H 1 1.015 . . . . . . . . . . . 6508 1 168 . 1 1 21 21 ILE HG22 H 1 1.015 . . . . . . . . . . . 6508 1 169 . 1 1 21 21 ILE HG23 H 1 1.015 . . . . . . . . . . . 6508 1 170 . 1 1 21 21 ILE HD11 H 1 0.645 . . . . . . . . . . . 6508 1 171 . 1 1 21 21 ILE HD12 H 1 0.645 . . . . . . . . . . . 6508 1 172 . 1 1 21 21 ILE HD13 H 1 0.645 . . . . . . . . . . . 6508 1 173 . 1 1 21 21 ILE CA C 13 65.244 . . . . . . . . . . . 6508 1 174 . 1 1 21 21 ILE CB C 13 37.547 . . . . . . . . . . . 6508 1 175 . 1 1 21 21 ILE CG1 C 13 28.409 . . . . . . . . . . . 6508 1 176 . 1 1 21 21 ILE CG2 C 13 17.299 . . . . . . . . . . . 6508 1 177 . 1 1 21 21 ILE CD1 C 13 13.476 . . . . . . . . . . . 6508 1 178 . 1 1 21 21 ILE N N 15 120.689 . . . . . . . . . . . 6508 1 179 . 1 1 22 22 LEU H H 1 8.834 . . . . . . . . . . . 6508 1 180 . 1 1 22 22 LEU HA H 1 4.150 . . . . . . . . . . . 6508 1 181 . 1 1 22 22 LEU HB2 H 1 2.134 . . . . . . . . . . . 6508 1 182 . 1 1 22 22 LEU HB3 H 1 1.725 . . . . . . . . . . . 6508 1 183 . 1 1 22 22 LEU HG H 1 1.793 . . . . . . . . . . . 6508 1 184 . 1 1 22 22 LEU HD11 H 1 1.108 . . . . . . . . . . . 6508 1 185 . 1 1 22 22 LEU HD12 H 1 1.108 . . . . . . . . . . . 6508 1 186 . 1 1 22 22 LEU HD13 H 1 1.108 . . . . . . . . . . . 6508 1 187 . 1 1 22 22 LEU HD21 H 1 1.050 . . . . . . . . . . . 6508 1 188 . 1 1 22 22 LEU HD22 H 1 1.050 . . . . . . . . . . . 6508 1 189 . 1 1 22 22 LEU HD23 H 1 1.050 . . . . . . . . . . . 6508 1 190 . 1 1 22 22 LEU CA C 13 58.320 . . . . . . . . . . . 6508 1 191 . 1 1 22 22 LEU CB C 13 41.674 . . . . . . . . . . . 6508 1 192 . 1 1 22 22 LEU CG C 13 27.414 . . . . . . . . . . . 6508 1 193 . 1 1 22 22 LEU CD1 C 13 26.418 . . . . . . . . . . . 6508 1 194 . 1 1 22 22 LEU CD2 C 13 23.776 . . . . . . . . . . . 6508 1 195 . 1 1 22 22 LEU N N 15 120.072 . . . . . . . . . . . 6508 1 196 . 1 1 23 23 GLN H H 1 8.535 . . . . . . . . . . . 6508 1 197 . 1 1 23 23 GLN HA H 1 4.064 . . . . . . . . . . . 6508 1 198 . 1 1 23 23 GLN HB2 H 1 2.367 . . . . . . . . . . . 6508 1 199 . 1 1 23 23 GLN HB3 H 1 2.270 . . . . . . . . . . . 6508 1 200 . 1 1 23 23 GLN HG2 H 1 2.568 . . . . . . . . . . . 6508 1 201 . 1 1 23 23 GLN HG3 H 1 2.487 . . . . . . . . . . . 6508 1 202 . 1 1 23 23 GLN CA C 13 59.520 . . . . . . . . . . . 6508 1 203 . 1 1 23 23 GLN CB C 13 28.160 . . . . . . . . . . . 6508 1 204 . 1 1 23 23 GLN CG C 13 33.884 . . . . . . . . . . . 6508 1 205 . 1 1 23 23 GLN N N 15 117.293 . . . . . . . . . . . 6508 1 206 . 1 1 24 24 GLN H H 1 8.028 . . . . . . . . . . . 6508 1 207 . 1 1 24 24 GLN HA H 1 4.212 . . . . . . . . . . . 6508 1 208 . 1 1 24 24 GLN HB2 H 1 2.510 . . . . . . . . . . . 6508 1 209 . 1 1 24 24 GLN HB3 H 1 2.400 . . . . . . . . . . . 6508 1 210 . 1 1 24 24 GLN HG2 H 1 2.867 . . . . . . . . . . . 6508 1 211 . 1 1 24 24 GLN HG3 H 1 2.491 . . . . . . . . . . . 6508 1 212 . 1 1 24 24 GLN HE21 H 1 7.044 . . . . . . . . . . . 6508 1 213 . 1 1 24 24 GLN HE22 H 1 6.893 . . . . . . . . . . . 6508 1 214 . 1 1 24 24 GLN CA C 13 59.520 . . . . . . . . . . . 6508 1 215 . 1 1 24 24 GLN CB C 13 29.654 . . . . . . . . . . . 6508 1 216 . 1 1 24 24 GLN CG C 13 35.378 . . . . . . . . . . . 6508 1 217 . 1 1 24 24 GLN CD C 13 180.060 . . . . . . . . . . . 6508 1 218 . 1 1 24 24 GLN N N 15 118.836 . . . . . . . . . . . 6508 1 219 . 1 1 24 24 GLN NE2 N 15 110.317 . . . . . . . . . . . 6508 1 220 . 1 1 25 25 VAL H H 1 8.536 . . . . . . . . . . . 6508 1 221 . 1 1 25 25 VAL HA H 1 3.869 . . . . . . . . . . . 6508 1 222 . 1 1 25 25 VAL HB H 1 2.439 . . . . . . . . . . . 6508 1 223 . 1 1 25 25 VAL HG11 H 1 1.239 . . . . . . . . . . . 6508 1 224 . 1 1 25 25 VAL HG12 H 1 1.239 . . . . . . . . . . . 6508 1 225 . 1 1 25 25 VAL HG13 H 1 1.239 . . . . . . . . . . . 6508 1 226 . 1 1 25 25 VAL HG21 H 1 1.086 . . . . . . . . . . . 6508 1 227 . 1 1 25 25 VAL HG22 H 1 1.086 . . . . . . . . . . . 6508 1 228 . 1 1 25 25 VAL HG23 H 1 1.086 . . . . . . . . . . . 6508 1 229 . 1 1 25 25 VAL CA C 13 67.236 . . . . . . . . . . . 6508 1 230 . 1 1 25 25 VAL CB C 13 31.644 . . . . . . . . . . . 6508 1 231 . 1 1 25 25 VAL CG1 C 13 23.033 . . . . . . . . . . . 6508 1 232 . 1 1 25 25 VAL CG2 C 13 22.187 . . . . . . . . . . . 6508 1 233 . 1 1 25 25 VAL N N 15 119.763 . . . . . . . . . . . 6508 1 234 . 1 1 26 26 LYS H H 1 8.580 . . . . . . . . . . . 6508 1 235 . 1 1 26 26 LYS HA H 1 3.949 . . . . . . . . . . . 6508 1 236 . 1 1 26 26 LYS HB2 H 1 1.909 . . . . . . . . . . . 6508 1 237 . 1 1 26 26 LYS HG2 H 1 1.532 . . . . . . . . . . . 6508 1 238 . 1 1 26 26 LYS HD2 H 1 1.839 . . . . . . . . . . . 6508 1 239 . 1 1 26 26 LYS HE2 H 1 2.886 . . . . . . . . . . . 6508 1 240 . 1 1 26 26 LYS CA C 13 59.507 . . . . . . . . . . . 6508 1 241 . 1 1 26 26 LYS CB C 13 32.889 . . . . . . . . . . . 6508 1 242 . 1 1 26 26 LYS CG C 13 26.885 . . . . . . . . . . . 6508 1 243 . 1 1 26 26 LYS CD C 13 31.147 . . . . . . . . . . . 6508 1 244 . 1 1 26 26 LYS CE C 13 40.854 . . . . . . . . . . . 6508 1 245 . 1 1 26 26 LYS N N 15 114.668 . . . . . . . . . . . 6508 1 246 . 1 1 27 27 SER H H 1 7.568 . . . . . . . . . . . 6508 1 247 . 1 1 27 27 SER HA H 1 4.479 . . . . . . . . . . . 6508 1 248 . 1 1 27 27 SER HB2 H 1 4.043 . . . . . . . . . . . 6508 1 249 . 1 1 27 27 SER CA C 13 58.713 . . . . . . . . . . . 6508 1 250 . 1 1 27 27 SER CB C 13 63.955 . . . . . . . . . . . 6508 1 251 . 1 1 27 27 SER N N 15 110.654 . . . . . . . . . . . 6508 1 252 . 1 1 28 28 HIS H H 1 7.572 . . . . . . . . . . . 6508 1 253 . 1 1 28 28 HIS HA H 1 4.011 . . . . . . . . . . . 6508 1 254 . 1 1 28 28 HIS HB2 H 1 3.027 . . . . . . . . . . . 6508 1 255 . 1 1 28 28 HIS HB3 H 1 2.809 . . . . . . . . . . . 6508 1 256 . 1 1 28 28 HIS HD2 H 1 5.016 . . . . . . . . . . . 6508 1 257 . 1 1 28 28 HIS HE1 H 1 7.597 . . . . . . . . . . . 6508 1 258 . 1 1 28 28 HIS CA C 13 58.276 . . . . . . . . . . . 6508 1 259 . 1 1 28 28 HIS CB C 13 32.251 . . . . . . . . . . . 6508 1 260 . 1 1 28 28 HIS CD2 C 13 117.147 . . . . . . . . . . . 6508 1 261 . 1 1 28 28 HIS CE1 C 13 137.645 . . . . . . . . . . . 6508 1 262 . 1 1 28 28 HIS N N 15 125.630 . . . . . . . . . . . 6508 1 263 . 1 1 29 29 GLN H H 1 8.624 . . . . . . . . . . . 6508 1 264 . 1 1 29 29 GLN HA H 1 4.217 . . . . . . . . . . . 6508 1 265 . 1 1 29 29 GLN HB2 H 1 2.125 . . . . . . . . . . . 6508 1 266 . 1 1 29 29 GLN HG2 H 1 2.505 . . . . . . . . . . . 6508 1 267 . 1 1 29 29 GLN HG3 H 1 2.412 . . . . . . . . . . . 6508 1 268 . 1 1 29 29 GLN HE21 H 1 7.583 . . . . . . . . . . . 6508 1 269 . 1 1 29 29 GLN HE22 H 1 6.884 . . . . . . . . . . . 6508 1 270 . 1 1 29 29 GLN CA C 13 59.023 . . . . . . . . . . . 6508 1 271 . 1 1 29 29 GLN CB C 13 28.409 . . . . . . . . . . . 6508 1 272 . 1 1 29 29 GLN CG C 13 33.635 . . . . . . . . . . . 6508 1 273 . 1 1 29 29 GLN N N 15 129.026 . . . . . . . . . . . 6508 1 274 . 1 1 29 29 GLN NE2 N 15 112.217 . . . . . . . . . . . 6508 1 275 . 1 1 30 30 SER H H 1 0.079 . . . . . . . . . . . 6508 1 276 . 1 1 30 30 SER HA H 1 4.821 . . . . . . . . . . . 6508 1 277 . 1 1 30 30 SER HB2 H 1 4.338 . . . . . . . . . . . 6508 1 278 . 1 1 30 30 SER HB3 H 1 3.975 . . . . . . . . . . . 6508 1 279 . 1 1 30 30 SER CA C 13 60.018 . . . . . . . . . . . 6508 1 280 . 1 1 30 30 SER CB C 13 63.503 . . . . . . . . . . . 6508 1 281 . 1 1 30 30 SER N N 15 118.991 . . . . . . . . . . . 6508 1 282 . 1 1 31 31 ALA H H 1 7.934 . . . . . . . . . . . 6508 1 283 . 1 1 31 31 ALA HA H 1 4.428 . . . . . . . . . . . 6508 1 284 . 1 1 31 31 ALA HB1 H 1 1.764 . . . . . . . . . . . 6508 1 285 . 1 1 31 31 ALA HB2 H 1 1.764 . . . . . . . . . . . 6508 1 286 . 1 1 31 31 ALA HB3 H 1 1.764 . . . . . . . . . . . 6508 1 287 . 1 1 31 31 ALA CA C 13 53.233 . . . . . . . . . . . 6508 1 288 . 1 1 31 31 ALA CB C 13 20.014 . . . . . . . . . . . 6508 1 289 . 1 1 31 31 ALA N N 15 117.756 . . . . . . . . . . . 6508 1 290 . 1 1 32 32 TRP H H 1 7.087 . . . . . . . . . . . 6508 1 291 . 1 1 32 32 TRP HA H 1 4.438 . . . . . . . . . . . 6508 1 292 . 1 1 32 32 TRP HB2 H 1 3.656 . . . . . . . . . . . 6508 1 293 . 1 1 32 32 TRP HB3 H 1 3.419 . . . . . . . . . . . 6508 1 294 . 1 1 32 32 TRP HD1 H 1 7.875 . . . . . . . . . . . 6508 1 295 . 1 1 32 32 TRP HE1 H 1 10.414 . . . . . . . . . . . 6508 1 296 . 1 1 32 32 TRP HE3 H 1 7.382 . . . . . . . . . . . 6508 1 297 . 1 1 32 32 TRP HZ2 H 1 7.272 . . . . . . . . . . . 6508 1 298 . 1 1 32 32 TRP HZ3 H 1 7.185 . . . . . . . . . . . 6508 1 299 . 1 1 32 32 TRP HH2 H 1 7.127 . . . . . . . . . . . 6508 1 300 . 1 1 32 32 TRP CA C 13 60.516 . . . . . . . . . . . 6508 1 301 . 1 1 32 32 TRP CB C 13 27.912 . . . . . . . . . . . 6508 1 302 . 1 1 32 32 TRP CD1 C 13 127.292 . . . . . . . . . . . 6508 1 303 . 1 1 32 32 TRP CE3 C 13 121.081 . . . . . . . . . . . 6508 1 304 . 1 1 32 32 TRP CZ2 C 13 114.662 . . . . . . . . . . . 6508 1 305 . 1 1 32 32 TRP CZ3 C 13 121.288 . . . . . . . . . . . 6508 1 306 . 1 1 32 32 TRP CH2 C 13 124.808 . . . . . . . . . . . 6508 1 307 . 1 1 32 32 TRP N N 15 116.521 . . . . . . . . . . . 6508 1 308 . 1 1 33 33 PRO HA H 1 3.986 . . . . . . . . . . . 6508 1 309 . 1 1 33 33 PRO HB2 H 1 1.044 . . . . . . . . . . . 6508 1 310 . 1 1 33 33 PRO HB3 H 1 -0.094 . . . . . . . . . . . 6508 1 311 . 1 1 33 33 PRO HG2 H 1 0.285 . . . . . . . . . . . 6508 1 312 . 1 1 33 33 PRO HG3 H 1 -0.709 . . . . . . . . . . . 6508 1 313 . 1 1 33 33 PRO HD2 H 1 2.265 . . . . . . . . . . . 6508 1 314 . 1 1 33 33 PRO HD3 H 1 1.633 . . . . . . . . . . . 6508 1 315 . 1 1 33 33 PRO CA C 13 64.498 . . . . . . . . . . . 6508 1 316 . 1 1 33 33 PRO CB C 13 30.152 . . . . . . . . . . . 6508 1 317 . 1 1 33 33 PRO CG C 13 25.671 . . . . . . . . . . . 6508 1 318 . 1 1 33 33 PRO CD C 13 50.062 . . . . . . . . . . . 6508 1 319 . 1 1 34 34 PHE H H 1 7.584 . . . . . . . . . . . 6508 1 320 . 1 1 34 34 PHE HA H 1 5.214 . . . . . . . . . . . 6508 1 321 . 1 1 34 34 PHE HB2 H 1 3.582 . . . . . . . . . . . 6508 1 322 . 1 1 34 34 PHE HB3 H 1 2.640 . . . . . . . . . . . 6508 1 323 . 1 1 34 34 PHE HD1 H 1 7.243 . . . . . . . . . . . 6508 1 324 . 1 1 34 34 PHE HE1 H 1 7.194 . . . . . . . . . . . 6508 1 325 . 1 1 34 34 PHE HZ H 1 7.290 . . . . . . . . . . . 6508 1 326 . 1 1 34 34 PHE CA C 13 55.777 . . . . . . . . . . . 6508 1 327 . 1 1 34 34 PHE CB C 13 39.111 . . . . . . . . . . . 6508 1 328 . 1 1 34 34 PHE CD1 C 13 132.025 . . . . . . . . . . . 6508 1 329 . 1 1 34 34 PHE N N 15 112.352 . . . . . . . . . . . 6508 1 330 . 1 1 35 35 MET H H 1 7.306 . . . . . . . . . . . 6508 1 331 . 1 1 35 35 MET HA H 1 4.371 . . . . . . . . . . . 6508 1 332 . 1 1 35 35 MET HB2 H 1 2.288 . . . . . . . . . . . 6508 1 333 . 1 1 35 35 MET HB3 H 1 2.231 . . . . . . . . . . . 6508 1 334 . 1 1 35 35 MET HG2 H 1 2.902 . . . . . . . . . . . 6508 1 335 . 1 1 35 35 MET HE1 H 1 2.213 . . . . . . . . . . . 6508 1 336 . 1 1 35 35 MET HE2 H 1 2.213 . . . . . . . . . . . 6508 1 337 . 1 1 35 35 MET HE3 H 1 2.213 . . . . . . . . . . . 6508 1 338 . 1 1 35 35 MET CA C 13 57.031 . . . . . . . . . . . 6508 1 339 . 1 1 35 35 MET CB C 13 32.143 . . . . . . . . . . . 6508 1 340 . 1 1 35 35 MET CG C 13 33.138 . . . . . . . . . . . 6508 1 341 . 1 1 35 35 MET CE C 13 16.711 . . . . . . . . . . . 6508 1 342 . 1 1 35 35 MET N N 15 117.910 . . . . . . . . . . . 6508 1 343 . 1 1 36 36 GLU H H 1 7.635 . . . . . . . . . . . 6508 1 344 . 1 1 36 36 GLU HA H 1 4.809 . . . . . . . . . . . 6508 1 345 . 1 1 36 36 GLU HB2 H 1 2.142 . . . . . . . . . . . 6508 1 346 . 1 1 36 36 GLU HB3 H 1 1.771 . . . . . . . . . . . 6508 1 347 . 1 1 36 36 GLU HG2 H 1 2.216 . . . . . . . . . . . 6508 1 348 . 1 1 36 36 GLU CA C 13 53.298 . . . . . . . . . . . 6508 1 349 . 1 1 36 36 GLU CB C 13 31.396 . . . . . . . . . . . 6508 1 350 . 1 1 36 36 GLU CG C 13 35.876 . . . . . . . . . . . 6508 1 351 . 1 1 36 36 GLU N N 15 113.278 . . . . . . . . . . . 6508 1 352 . 1 1 37 37 PRO HA H 1 4.253 . . . . . . . . . . . 6508 1 353 . 1 1 37 37 PRO HB2 H 1 2.338 . . . . . . . . . . . 6508 1 354 . 1 1 37 37 PRO HB3 H 1 1.631 . . . . . . . . . . . 6508 1 355 . 1 1 37 37 PRO HG2 H 1 2.169 . . . . . . . . . . . 6508 1 356 . 1 1 37 37 PRO HG3 H 1 1.977 . . . . . . . . . . . 6508 1 357 . 1 1 37 37 PRO HD2 H 1 3.683 . . . . . . . . . . . 6508 1 358 . 1 1 37 37 PRO CA C 13 62.756 . . . . . . . . . . . 6508 1 359 . 1 1 37 37 PRO CB C 13 31.894 . . . . . . . . . . . 6508 1 360 . 1 1 37 37 PRO CG C 13 27.164 . . . . . . . . . . . 6508 1 361 . 1 1 37 37 PRO CD C 13 50.560 . . . . . . . . . . . 6508 1 362 . 1 1 38 38 VAL H H 1 8.335 . . . . . . . . . . . 6508 1 363 . 1 1 38 38 VAL HA H 1 3.257 . . . . . . . . . . . 6508 1 364 . 1 1 38 38 VAL HB H 1 0.852 . . . . . . . . . . . 6508 1 365 . 1 1 38 38 VAL HG11 H 1 0.151 . . . . . . . . . . . 6508 1 366 . 1 1 38 38 VAL HG12 H 1 0.151 . . . . . . . . . . . 6508 1 367 . 1 1 38 38 VAL HG13 H 1 0.151 . . . . . . . . . . . 6508 1 368 . 1 1 38 38 VAL HG21 H 1 -0.371 . . . . . . . . . . . 6508 1 369 . 1 1 38 38 VAL HG22 H 1 -0.371 . . . . . . . . . . . 6508 1 370 . 1 1 38 38 VAL HG23 H 1 -0.371 . . . . . . . . . . . 6508 1 371 . 1 1 38 38 VAL CA C 13 63.751 . . . . . . . . . . . 6508 1 372 . 1 1 38 38 VAL CB C 13 32.143 . . . . . . . . . . . 6508 1 373 . 1 1 38 38 VAL CG1 C 13 21.690 . . . . . . . . . . . 6508 1 374 . 1 1 38 38 VAL CG2 C 13 21.441 . . . . . . . . . . . 6508 1 375 . 1 1 38 38 VAL N N 15 125.475 . . . . . . . . . . . 6508 1 376 . 1 1 39 39 LYS H H 1 9.725 . . . . . . . . . . . 6508 1 377 . 1 1 39 39 LYS HA H 1 4.513 . . . . . . . . . . . 6508 1 378 . 1 1 39 39 LYS HB2 H 1 1.975 . . . . . . . . . . . 6508 1 379 . 1 1 39 39 LYS HB3 H 1 1.543 . . . . . . . . . . . 6508 1 380 . 1 1 39 39 LYS HG2 H 1 1.467 . . . . . . . . . . . 6508 1 381 . 1 1 39 39 LYS HG3 H 1 1.417 . . . . . . . . . . . 6508 1 382 . 1 1 39 39 LYS HD2 H 1 1.751 . . . . . . . . . . . 6508 1 383 . 1 1 39 39 LYS HD3 H 1 1.573 . . . . . . . . . . . 6508 1 384 . 1 1 39 39 LYS HE2 H 1 2.966 . . . . . . . . . . . 6508 1 385 . 1 1 39 39 LYS HE3 H 1 2.965 . . . . . . . . . . . 6508 1 386 . 1 1 39 39 LYS CA C 13 55.787 . . . . . . . . . . . 6508 1 387 . 1 1 39 39 LYS CB C 13 33.636 . . . . . . . . . . . 6508 1 388 . 1 1 39 39 LYS CG C 13 25.447 . . . . . . . . . . . 6508 1 389 . 1 1 39 39 LYS CD C 13 29.156 . . . . . . . . . . . 6508 1 390 . 1 1 39 39 LYS CE C 13 40.605 . . . . . . . . . . . 6508 1 391 . 1 1 39 39 LYS N N 15 110.808 . . . . . . . . . . . 6508 1 392 . 1 1 40 40 ARG H H 1 8.094 . . . . . . . . . . . 6508 1 393 . 1 1 40 40 ARG HA H 1 3.722 . . . . . . . . . . . 6508 1 394 . 1 1 40 40 ARG HB2 H 1 1.935 . . . . . . . . . . . 6508 1 395 . 1 1 40 40 ARG HB3 H 1 1.816 . . . . . . . . . . . 6508 1 396 . 1 1 40 40 ARG HG2 H 1 1.465 . . . . . . . . . . . 6508 1 397 . 1 1 40 40 ARG HG3 H 1 1.322 . . . . . . . . . . . 6508 1 398 . 1 1 40 40 ARG CB C 13 29.654 . . . . . . . . . . . 6508 1 399 . 1 1 40 40 ARG N N 15 120.844 . . . . . . . . . . . 6508 1 400 . 1 1 41 41 THR HA H 1 4.061 . . . . . . . . . . . 6508 1 401 . 1 1 41 41 THR HB H 1 4.316 . . . . . . . . . . . 6508 1 402 . 1 1 41 41 THR HG21 H 1 1.274 . . . . . . . . . . . 6508 1 403 . 1 1 41 41 THR HG22 H 1 1.274 . . . . . . . . . . . 6508 1 404 . 1 1 41 41 THR HG23 H 1 1.274 . . . . . . . . . . . 6508 1 405 . 1 1 41 41 THR CA C 13 63.004 . . . . . . . . . . . 6508 1 406 . 1 1 41 41 THR CB C 13 68.480 . . . . . . . . . . . 6508 1 407 . 1 1 41 41 THR CG2 C 13 22.436 . . . . . . . . . . . 6508 1 408 . 1 1 42 42 GLU H H 1 7.185 . . . . . . . . . . . 6508 1 409 . 1 1 42 42 GLU HA H 1 4.616 . . . . . . . . . . . 6508 1 410 . 1 1 42 42 GLU HB2 H 1 2.389 . . . . . . . . . . . 6508 1 411 . 1 1 42 42 GLU HB3 H 1 1.880 . . . . . . . . . . . 6508 1 412 . 1 1 42 42 GLU HG2 H 1 2.585 . . . . . . . . . . . 6508 1 413 . 1 1 42 42 GLU HG3 H 1 2.060 . . . . . . . . . . . 6508 1 414 . 1 1 42 42 GLU CA C 13 55.787 . . . . . . . . . . . 6508 1 415 . 1 1 42 42 GLU CB C 13 30.898 . . . . . . . . . . . 6508 1 416 . 1 1 42 42 GLU CG C 13 35.378 . . . . . . . . . . . 6508 1 417 . 1 1 42 42 GLU N N 15 118.528 . . . . . . . . . . . 6508 1 418 . 1 1 43 43 ALA H H 1 6.803 . . . . . . . . . . . 6508 1 419 . 1 1 43 43 ALA HA H 1 4.921 . . . . . . . . . . . 6508 1 420 . 1 1 43 43 ALA HB1 H 1 0.735 . . . . . . . . . . . 6508 1 421 . 1 1 43 43 ALA HB2 H 1 0.735 . . . . . . . . . . . 6508 1 422 . 1 1 43 43 ALA HB3 H 1 0.735 . . . . . . . . . . . 6508 1 423 . 1 1 43 43 ALA CA C 13 49.565 . . . . . . . . . . . 6508 1 424 . 1 1 43 43 ALA CB C 13 20.196 . . . . . . . . . . . 6508 1 425 . 1 1 43 43 ALA N N 15 121.461 . . . . . . . . . . . 6508 1 426 . 1 1 44 44 PRO HA H 1 4.525 . . . . . . . . . . . 6508 1 427 . 1 1 44 44 PRO HB2 H 1 2.392 . . . . . . . . . . . 6508 1 428 . 1 1 44 44 PRO HB3 H 1 2.061 . . . . . . . . . . . 6508 1 429 . 1 1 44 44 PRO HG2 H 1 2.228 . . . . . . . . . . . 6508 1 430 . 1 1 44 44 PRO HG3 H 1 2.074 . . . . . . . . . . . 6508 1 431 . 1 1 44 44 PRO HD2 H 1 3.765 . . . . . . . . . . . 6508 1 432 . 1 1 44 44 PRO HD3 H 1 3.598 . . . . . . . . . . . 6508 1 433 . 1 1 44 44 PRO CA C 13 64.249 . . . . . . . . . . . 6508 1 434 . 1 1 44 44 PRO CB C 13 31.645 . . . . . . . . . . . 6508 1 435 . 1 1 44 44 PRO CG C 13 27.663 . . . . . . . . . . . 6508 1 436 . 1 1 44 44 PRO CD C 13 50.311 . . . . . . . . . . . 6508 1 437 . 1 1 45 45 GLY HA2 H 1 3.881 . . . . . . . . . . . 6508 1 438 . 1 1 45 45 GLY CA C 13 43.343 . . . . . . . . . . . 6508 1 439 . 1 1 46 46 TYR H H 1 8.054 . . . . . . . . . . . 6508 1 440 . 1 1 46 46 TYR HA H 1 3.421 . . . . . . . . . . . 6508 1 441 . 1 1 46 46 TYR HB2 H 1 2.701 . . . . . . . . . . . 6508 1 442 . 1 1 46 46 TYR HB3 H 1 2.289 . . . . . . . . . . . 6508 1 443 . 1 1 46 46 TYR HD1 H 1 4.915 . . . . . . . . . . . 6508 1 444 . 1 1 46 46 TYR HE1 H 1 5.998 . . . . . . . . . . . 6508 1 445 . 1 1 46 46 TYR CA C 13 62.756 . . . . . . . . . . . 6508 1 446 . 1 1 46 46 TYR CB C 13 39.609 . . . . . . . . . . . 6508 1 447 . 1 1 46 46 TYR CD1 C 13 132.676 . . . . . . . . . . . 6508 1 448 . 1 1 46 46 TYR CE1 C 13 116.733 . . . . . . . . . . . 6508 1 449 . 1 1 46 46 TYR N N 15 122.696 . . . . . . . . . . . 6508 1 450 . 1 1 47 47 TYR H H 1 8.583 . . . . . . . . . . . 6508 1 451 . 1 1 47 47 TYR HA H 1 4.189 . . . . . . . . . . . 6508 1 452 . 1 1 47 47 TYR HB2 H 1 3.229 . . . . . . . . . . . 6508 1 453 . 1 1 47 47 TYR HB3 H 1 2.801 . . . . . . . . . . . 6508 1 454 . 1 1 47 47 TYR HD1 H 1 7.340 . . . . . . . . . . . 6508 1 455 . 1 1 47 47 TYR HE1 H 1 6.624 . . . . . . . . . . . 6508 1 456 . 1 1 47 47 TYR CA C 13 60.516 . . . . . . . . . . . 6508 1 457 . 1 1 47 47 TYR CB C 13 36.871 . . . . . . . . . . . 6508 1 458 . 1 1 47 47 TYR CD1 C 13 133.090 . . . . . . . . . . . 6508 1 459 . 1 1 47 47 TYR CE1 C 13 117.354 . . . . . . . . . . . 6508 1 460 . 1 1 47 47 TYR N N 15 112.661 . . . . . . . . . . . 6508 1 461 . 1 1 48 48 GLU H H 1 7.688 . . . . . . . . . . . 6508 1 462 . 1 1 48 48 GLU HA H 1 4.251 . . . . . . . . . . . 6508 1 463 . 1 1 48 48 GLU HB2 H 1 2.180 . . . . . . . . . . . 6508 1 464 . 1 1 48 48 GLU HB3 H 1 2.112 . . . . . . . . . . . 6508 1 465 . 1 1 48 48 GLU HG2 H 1 2.384 . . . . . . . . . . . 6508 1 466 . 1 1 48 48 GLU HG3 H 1 2.233 . . . . . . . . . . . 6508 1 467 . 1 1 48 48 GLU CA C 13 57.778 . . . . . . . . . . . 6508 1 468 . 1 1 48 48 GLU CB C 13 31.147 . . . . . . . . . . . 6508 1 469 . 1 1 48 48 GLU CG C 13 37.120 . . . . . . . . . . . 6508 1 470 . 1 1 48 48 GLU N N 15 118.064 . . . . . . . . . . . 6508 1 471 . 1 1 49 49 VAL H H 1 7.135 . . . . . . . . . . . 6508 1 472 . 1 1 49 49 VAL HA H 1 4.077 . . . . . . . . . . . 6508 1 473 . 1 1 49 49 VAL HB H 1 2.021 . . . . . . . . . . . 6508 1 474 . 1 1 49 49 VAL HG11 H 1 0.985 . . . . . . . . . . . 6508 1 475 . 1 1 49 49 VAL HG12 H 1 0.985 . . . . . . . . . . . 6508 1 476 . 1 1 49 49 VAL HG13 H 1 0.985 . . . . . . . . . . . 6508 1 477 . 1 1 49 49 VAL HG21 H 1 1.068 . . . . . . . . . . . 6508 1 478 . 1 1 49 49 VAL HG22 H 1 1.068 . . . . . . . . . . . 6508 1 479 . 1 1 49 49 VAL HG23 H 1 1.068 . . . . . . . . . . . 6508 1 480 . 1 1 49 49 VAL CA C 13 63.004 . . . . . . . . . . . 6508 1 481 . 1 1 49 49 VAL CB C 13 33.636 . . . . . . . . . . . 6508 1 482 . 1 1 49 49 VAL CG1 C 13 20.943 . . . . . . . . . . . 6508 1 483 . 1 1 49 49 VAL CG2 C 13 20.694 . . . . . . . . . . . 6508 1 484 . 1 1 49 49 VAL N N 15 115.594 . . . . . . . . . . . 6508 1 485 . 1 1 50 50 ILE H H 1 8.103 . . . . . . . . . . . 6508 1 486 . 1 1 50 50 ILE HA H 1 3.933 . . . . . . . . . . . 6508 1 487 . 1 1 50 50 ILE HB H 1 1.296 . . . . . . . . . . . 6508 1 488 . 1 1 50 50 ILE HG12 H 1 0.810 . . . . . . . . . . . 6508 1 489 . 1 1 50 50 ILE HG13 H 1 0.071 . . . . . . . . . . . 6508 1 490 . 1 1 50 50 ILE HG21 H 1 0.393 . . . . . . . . . . . 6508 1 491 . 1 1 50 50 ILE HG22 H 1 0.393 . . . . . . . . . . . 6508 1 492 . 1 1 50 50 ILE HG23 H 1 0.393 . . . . . . . . . . . 6508 1 493 . 1 1 50 50 ILE HD11 H 1 0.553 . . . . . . . . . . . 6508 1 494 . 1 1 50 50 ILE HD12 H 1 0.553 . . . . . . . . . . . 6508 1 495 . 1 1 50 50 ILE HD13 H 1 0.553 . . . . . . . . . . . 6508 1 496 . 1 1 50 50 ILE CA C 13 57.280 . . . . . . . . . . . 6508 1 497 . 1 1 50 50 ILE CB C 13 34.133 . . . . . . . . . . . 6508 1 498 . 1 1 50 50 ILE CG1 C 13 24.427 . . . . . . . . . . . 6508 1 499 . 1 1 50 50 ILE CG2 C 13 16.175 . . . . . . . . . . . 6508 1 500 . 1 1 50 50 ILE CD1 C 13 9.245 . . . . . . . . . . . 6508 1 501 . 1 1 50 50 ILE N N 15 122.542 . . . . . . . . . . . 6508 1 502 . 1 1 51 51 ARG H H 1 7.693 . . . . . . . . . . . 6508 1 503 . 1 1 51 51 ARG HA H 1 3.902 . . . . . . . . . . . 6508 1 504 . 1 1 51 51 ARG HB2 H 1 1.364 . . . . . . . . . . . 6508 1 505 . 1 1 51 51 ARG HB3 H 1 1.187 . . . . . . . . . . . 6508 1 506 . 1 1 51 51 ARG HG2 H 1 1.335 . . . . . . . . . . . 6508 1 507 . 1 1 51 51 ARG HG3 H 1 1.198 . . . . . . . . . . . 6508 1 508 . 1 1 51 51 ARG HD2 H 1 3.007 . . . . . . . . . . . 6508 1 509 . 1 1 51 51 ARG CA C 13 57.031 . . . . . . . . . . . 6508 1 510 . 1 1 51 51 ARG CB C 13 30.401 . . . . . . . . . . . 6508 1 511 . 1 1 51 51 ARG CG C 13 26.916 . . . . . . . . . . . 6508 1 512 . 1 1 51 51 ARG CD C 13 42.596 . . . . . . . . . . . 6508 1 513 . 1 1 51 51 ARG N N 15 125.321 . . . . . . . . . . . 6508 1 514 . 1 1 52 52 PHE H H 1 8.445 . . . . . . . . . . . 6508 1 515 . 1 1 52 52 PHE HA H 1 5.030 . . . . . . . . . . . 6508 1 516 . 1 1 52 52 PHE HB2 H 1 3.071 . . . . . . . . . . . 6508 1 517 . 1 1 52 52 PHE HB3 H 1 2.953 . . . . . . . . . . . 6508 1 518 . 1 1 52 52 PHE HD1 H 1 7.278 . . . . . . . . . . . 6508 1 519 . 1 1 52 52 PHE HE1 H 1 7.255 . . . . . . . . . . . 6508 1 520 . 1 1 52 52 PHE HZ H 1 7.327 . . . . . . . . . . . 6508 1 521 . 1 1 52 52 PHE CA C 13 54.294 . . . . . . . . . . . 6508 1 522 . 1 1 52 52 PHE CB C 13 38.499 . . . . . . . . . . . 6508 1 523 . 1 1 52 52 PHE CD1 C 13 132.262 . . . . . . . . . . . 6508 1 524 . 1 1 52 52 PHE CE1 C 13 131.640 . . . . . . . . . . . 6508 1 525 . 1 1 52 52 PHE CZ C 13 128.742 . . . . . . . . . . . 6508 1 526 . 1 1 52 52 PHE N N 15 116.829 . . . . . . . . . . . 6508 1 527 . 1 1 53 53 PRO HA H 1 4.092 . . . . . . . . . . . 6508 1 528 . 1 1 53 53 PRO HB2 H 1 2.249 . . . . . . . . . . . 6508 1 529 . 1 1 53 53 PRO HG2 H 1 2.222 . . . . . . . . . . . 6508 1 530 . 1 1 53 53 PRO HG3 H 1 1.926 . . . . . . . . . . . 6508 1 531 . 1 1 53 53 PRO HD2 H 1 3.665 . . . . . . . . . . . 6508 1 532 . 1 1 53 53 PRO HD3 H 1 3.397 . . . . . . . . . . . 6508 1 533 . 1 1 53 53 PRO CA C 13 63.005 . . . . . . . . . . . 6508 1 534 . 1 1 53 53 PRO CB C 13 32.392 . . . . . . . . . . . 6508 1 535 . 1 1 53 53 PRO CG C 13 27.663 . . . . . . . . . . . 6508 1 536 . 1 1 53 53 PRO CD C 13 50.311 . . . . . . . . . . . 6508 1 537 . 1 1 54 54 MET H H 1 8.313 . . . . . . . . . . . 6508 1 538 . 1 1 54 54 MET HA H 1 4.964 . . . . . . . . . . . 6508 1 539 . 1 1 54 54 MET HB2 H 1 2.019 . . . . . . . . . . . 6508 1 540 . 1 1 54 54 MET HB3 H 1 1.358 . . . . . . . . . . . 6508 1 541 . 1 1 54 54 MET HG2 H 1 2.740 . . . . . . . . . . . 6508 1 542 . 1 1 54 54 MET HG3 H 1 1.880 . . . . . . . . . . . 6508 1 543 . 1 1 54 54 MET HE1 H 1 1.983 . . . . . . . . . . . 6508 1 544 . 1 1 54 54 MET HE2 H 1 1.983 . . . . . . . . . . . 6508 1 545 . 1 1 54 54 MET HE3 H 1 1.983 . . . . . . . . . . . 6508 1 546 . 1 1 54 54 MET CA C 13 53.547 . . . . . . . . . . . 6508 1 547 . 1 1 54 54 MET CB C 13 31.147 . . . . . . . . . . . 6508 1 548 . 1 1 54 54 MET CG C 13 30.649 . . . . . . . . . . . 6508 1 549 . 1 1 54 54 MET CE C 13 14.027 . . . . . . . . . . . 6508 1 550 . 1 1 54 54 MET N N 15 118.836 . . . . . . . . . . . 6508 1 551 . 1 1 55 55 ASP H H 1 7.373 . . . . . . . . . . . 6508 1 552 . 1 1 55 55 ASP HA H 1 4.812 . . . . . . . . . . . 6508 1 553 . 1 1 55 55 ASP HB2 H 1 2.367 . . . . . . . . . . . 6508 1 554 . 1 1 55 55 ASP CA C 13 53.298 . . . . . . . . . . . 6508 1 555 . 1 1 55 55 ASP CB C 13 44.089 . . . . . . . . . . . 6508 1 556 . 1 1 55 55 ASP N N 15 118.836 . . . . . . . . . . . 6508 1 557 . 1 1 56 56 LEU H H 1 9.250 . . . . . . . . . . . 6508 1 558 . 1 1 56 56 LEU HA H 1 4.066 . . . . . . . . . . . 6508 1 559 . 1 1 56 56 LEU HB2 H 1 2.115 . . . . . . . . . . . 6508 1 560 . 1 1 56 56 LEU HB3 H 1 1.459 . . . . . . . . . . . 6508 1 561 . 1 1 56 56 LEU HG H 1 1.774 . . . . . . . . . . . 6508 1 562 . 1 1 56 56 LEU HD11 H 1 0.979 . . . . . . . . . . . 6508 1 563 . 1 1 56 56 LEU HD12 H 1 0.979 . . . . . . . . . . . 6508 1 564 . 1 1 56 56 LEU HD13 H 1 0.979 . . . . . . . . . . . 6508 1 565 . 1 1 56 56 LEU HD21 H 1 0.690 . . . . . . . . . . . 6508 1 566 . 1 1 56 56 LEU HD22 H 1 0.690 . . . . . . . . . . . 6508 1 567 . 1 1 56 56 LEU HD23 H 1 0.690 . . . . . . . . . . . 6508 1 568 . 1 1 56 56 LEU CA C 13 57.778 . . . . . . . . . . . 6508 1 569 . 1 1 56 56 LEU CB C 13 41.102 . . . . . . . . . . . 6508 1 570 . 1 1 56 56 LEU CG C 13 27.414 . . . . . . . . . . . 6508 1 571 . 1 1 56 56 LEU CD1 C 13 26.930 . . . . . . . . . . . 6508 1 572 . 1 1 56 56 LEU CD2 C 13 22.436 . . . . . . . . . . . 6508 1 573 . 1 1 56 56 LEU N N 15 116.366 . . . . . . . . . . . 6508 1 574 . 1 1 57 57 LYS H H 1 8.792 . . . . . . . . . . . 6508 1 575 . 1 1 57 57 LYS HA H 1 4.247 . . . . . . . . . . . 6508 1 576 . 1 1 57 57 LYS HB2 H 1 2.368 . . . . . . . . . . . 6508 1 577 . 1 1 57 57 LYS HB3 H 1 2.279 . . . . . . . . . . . 6508 1 578 . 1 1 57 57 LYS HG2 H 1 1.535 . . . . . . . . . . . 6508 1 579 . 1 1 57 57 LYS HG3 H 1 1.446 . . . . . . . . . . . 6508 1 580 . 1 1 57 57 LYS HD2 H 1 1.838 . . . . . . . . . . . 6508 1 581 . 1 1 57 57 LYS HD3 H 1 1.707 . . . . . . . . . . . 6508 1 582 . 1 1 57 57 LYS HE2 H 1 3.009 . . . . . . . . . . . 6508 1 583 . 1 1 57 57 LYS CA C 13 60.255 . . . . . . . . . . . 6508 1 584 . 1 1 57 57 LYS CB C 13 31.894 . . . . . . . . . . . 6508 1 585 . 1 1 57 57 LYS CG C 13 25.144 . . . . . . . . . . . 6508 1 586 . 1 1 57 57 LYS CD C 13 29.903 . . . . . . . . . . . 6508 1 587 . 1 1 57 57 LYS CE C 13 41.849 . . . . . . . . . . . 6508 1 588 . 1 1 57 57 LYS N N 15 128.254 . . . . . . . . . . . 6508 1 589 . 1 1 58 58 THR H H 1 9.394 . . . . . . . . . . . 6508 1 590 . 1 1 58 58 THR HA H 1 3.873 . . . . . . . . . . . 6508 1 591 . 1 1 58 58 THR HB H 1 4.108 . . . . . . . . . . . 6508 1 592 . 1 1 58 58 THR HG21 H 1 1.079 . . . . . . . . . . . 6508 1 593 . 1 1 58 58 THR HG22 H 1 1.079 . . . . . . . . . . . 6508 1 594 . 1 1 58 58 THR HG23 H 1 1.079 . . . . . . . . . . . 6508 1 595 . 1 1 58 58 THR CA C 13 66.738 . . . . . . . . . . . 6508 1 596 . 1 1 58 58 THR CB C 13 67.461 . . . . . . . . . . . 6508 1 597 . 1 1 58 58 THR CG2 C 13 21.937 . . . . . . . . . . . 6508 1 598 . 1 1 58 58 THR N N 15 122.233 . . . . . . . . . . . 6508 1 599 . 1 1 59 59 MET H H 1 7.899 . . . . . . . . . . . 6508 1 600 . 1 1 59 59 MET HA H 1 4.322 . . . . . . . . . . . 6508 1 601 . 1 1 59 59 MET HB2 H 1 2.158 . . . . . . . . . . . 6508 1 602 . 1 1 59 59 MET HB3 H 1 1.941 . . . . . . . . . . . 6508 1 603 . 1 1 59 59 MET HG2 H 1 2.641 . . . . . . . . . . . 6508 1 604 . 1 1 59 59 MET HG3 H 1 2.553 . . . . . . . . . . . 6508 1 605 . 1 1 59 59 MET HE1 H 1 1.296 . . . . . . . . . . . 6508 1 606 . 1 1 59 59 MET HE2 H 1 1.296 . . . . . . . . . . . 6508 1 607 . 1 1 59 59 MET HE3 H 1 1.296 . . . . . . . . . . . 6508 1 608 . 1 1 59 59 MET CA C 13 60.516 . . . . . . . . . . . 6508 1 609 . 1 1 59 59 MET CB C 13 33.138 . . . . . . . . . . . 6508 1 610 . 1 1 59 59 MET CG C 13 33.138 . . . . . . . . . . . 6508 1 611 . 1 1 59 59 MET CE C 13 16.214 . . . . . . . . . . . 6508 1 612 . 1 1 59 59 MET N N 15 117.756 . . . . . . . . . . . 6508 1 613 . 1 1 60 60 SER H H 1 7.987 . . . . . . . . . . . 6508 1 614 . 1 1 60 60 SER HA H 1 4.426 . . . . . . . . . . . 6508 1 615 . 1 1 60 60 SER HB2 H 1 4.229 . . . . . . . . . . . 6508 1 616 . 1 1 60 60 SER HB3 H 1 4.058 . . . . . . . . . . . 6508 1 617 . 1 1 60 60 SER CA C 13 62.615 . . . . . . . . . . . 6508 1 618 . 1 1 60 60 SER CB C 13 62.756 . . . . . . . . . . . 6508 1 619 . 1 1 60 60 SER N N 15 116.366 . . . . . . . . . . . 6508 1 620 . 1 1 61 61 GLU H H 1 8.161 . . . . . . . . . . . 6508 1 621 . 1 1 61 61 GLU HA H 1 4.086 . . . . . . . . . . . 6508 1 622 . 1 1 61 61 GLU HB2 H 1 2.245 . . . . . . . . . . . 6508 1 623 . 1 1 61 61 GLU HB3 H 1 2.097 . . . . . . . . . . . 6508 1 624 . 1 1 61 61 GLU HG2 H 1 2.392 . . . . . . . . . . . 6508 1 625 . 1 1 61 61 GLU HG3 H 1 2.256 . . . . . . . . . . . 6508 1 626 . 1 1 61 61 GLU CA C 13 59.321 . . . . . . . . . . . 6508 1 627 . 1 1 61 61 GLU CB C 13 28.906 . . . . . . . . . . . 6508 1 628 . 1 1 61 61 GLU CG C 13 36.111 . . . . . . . . . . . 6508 1 629 . 1 1 61 61 GLU N N 15 124.549 . . . . . . . . . . . 6508 1 630 . 1 1 62 62 ARG H H 1 8.381 . . . . . . . . . . . 6508 1 631 . 1 1 62 62 ARG HA H 1 3.890 . . . . . . . . . . . 6508 1 632 . 1 1 62 62 ARG HB2 H 1 2.065 . . . . . . . . . . . 6508 1 633 . 1 1 62 62 ARG HB3 H 1 1.108 . . . . . . . . . . . 6508 1 634 . 1 1 62 62 ARG HG2 H 1 1.732 . . . . . . . . . . . 6508 1 635 . 1 1 62 62 ARG HG3 H 1 0.903 . . . . . . . . . . . 6508 1 636 . 1 1 62 62 ARG HD2 H 1 2.602 . . . . . . . . . . . 6508 1 637 . 1 1 62 62 ARG HD3 H 1 2.069 . . . . . . . . . . . 6508 1 638 . 1 1 62 62 ARG CA C 13 60.267 . . . . . . . . . . . 6508 1 639 . 1 1 62 62 ARG CB C 13 30.401 . . . . . . . . . . . 6508 1 640 . 1 1 62 62 ARG CG C 13 29.155 . . . . . . . . . . . 6508 1 641 . 1 1 62 62 ARG CD C 13 43.840 . . . . . . . . . . . 6508 1 642 . 1 1 62 62 ARG N N 15 120.380 . . . . . . . . . . . 6508 1 643 . 1 1 63 63 LEU H H 1 8.885 . . . . . . . . . . . 6508 1 644 . 1 1 63 63 LEU HA H 1 4.706 . . . . . . . . . . . 6508 1 645 . 1 1 63 63 LEU HB2 H 1 2.331 . . . . . . . . . . . 6508 1 646 . 1 1 63 63 LEU HB3 H 1 1.960 . . . . . . . . . . . 6508 1 647 . 1 1 63 63 LEU HG H 1 1.841 . . . . . . . . . . . 6508 1 648 . 1 1 63 63 LEU HD11 H 1 0.919 . . . . . . . . . . . 6508 1 649 . 1 1 63 63 LEU HD12 H 1 0.919 . . . . . . . . . . . 6508 1 650 . 1 1 63 63 LEU HD13 H 1 0.919 . . . . . . . . . . . 6508 1 651 . 1 1 63 63 LEU HD21 H 1 1.077 . . . . . . . . . . . 6508 1 652 . 1 1 63 63 LEU HD22 H 1 1.077 . . . . . . . . . . . 6508 1 653 . 1 1 63 63 LEU HD23 H 1 1.077 . . . . . . . . . . . 6508 1 654 . 1 1 63 63 LEU CA C 13 58.276 . . . . . . . . . . . 6508 1 655 . 1 1 63 63 LEU CB C 13 42.098 . . . . . . . . . . . 6508 1 656 . 1 1 63 63 LEU CG C 13 27.165 . . . . . . . . . . . 6508 1 657 . 1 1 63 63 LEU CD1 C 13 26.916 . . . . . . . . . . . 6508 1 658 . 1 1 63 63 LEU CD2 C 13 25.423 . . . . . . . . . . . 6508 1 659 . 1 1 63 63 LEU N N 15 120.380 . . . . . . . . . . . 6508 1 660 . 1 1 64 64 LYS H H 1 7.975 . . . . . . . . . . . 6508 1 661 . 1 1 64 64 LYS HA H 1 4.376 . . . . . . . . . . . 6508 1 662 . 1 1 64 64 LYS HB2 H 1 2.067 . . . . . . . . . . . 6508 1 663 . 1 1 64 64 LYS HB3 H 1 2.079 . . . . . . . . . . . 6508 1 664 . 1 1 64 64 LYS HG2 H 1 1.630 . . . . . . . . . . . 6508 1 665 . 1 1 64 64 LYS HD2 H 1 1.793 . . . . . . . . . . . 6508 1 666 . 1 1 64 64 LYS HE2 H 1 3.026 . . . . . . . . . . . 6508 1 667 . 1 1 64 64 LYS HE3 H 1 3.025 . . . . . . . . . . . 6508 1 668 . 1 1 64 64 LYS CA C 13 59.271 . . . . . . . . . . . 6508 1 669 . 1 1 64 64 LYS CB C 13 32.143 . . . . . . . . . . . 6508 1 670 . 1 1 64 64 LYS CG C 13 24.925 . . . . . . . . . . . 6508 1 671 . 1 1 64 64 LYS CD C 13 29.405 . . . . . . . . . . . 6508 1 672 . 1 1 64 64 LYS CE C 13 42.098 . . . . . . . . . . . 6508 1 673 . 1 1 64 64 LYS N N 15 119.917 . . . . . . . . . . . 6508 1 674 . 1 1 65 65 ASN H H 1 7.960 . . . . . . . . . . . 6508 1 675 . 1 1 65 65 ASN HA H 1 4.807 . . . . . . . . . . . 6508 1 676 . 1 1 65 65 ASN HB2 H 1 3.037 . . . . . . . . . . . 6508 1 677 . 1 1 65 65 ASN HB3 H 1 2.794 . . . . . . . . . . . 6508 1 678 . 1 1 65 65 ASN HD21 H 1 7.605 . . . . . . . . . . . 6508 1 679 . 1 1 65 65 ASN HD22 H 1 6.973 . . . . . . . . . . . 6508 1 680 . 1 1 65 65 ASN CA C 13 53.298 . . . . . . . . . . . 6508 1 681 . 1 1 65 65 ASN CB C 13 38.160 . . . . . . . . . . . 6508 1 682 . 1 1 65 65 ASN N N 15 116.212 . . . . . . . . . . . 6508 1 683 . 1 1 65 65 ASN ND2 N 15 112.352 . . . . . . . . . . . 6508 1 684 . 1 1 66 66 ARG H H 1 8.184 . . . . . . . . . . . 6508 1 685 . 1 1 66 66 ARG HA H 1 4.429 . . . . . . . . . . . 6508 1 686 . 1 1 66 66 ARG HB2 H 1 2.114 . . . . . . . . . . . 6508 1 687 . 1 1 66 66 ARG HB3 H 1 2.036 . . . . . . . . . . . 6508 1 688 . 1 1 66 66 ARG HG2 H 1 1.588 . . . . . . . . . . . 6508 1 689 . 1 1 66 66 ARG HG3 H 1 1.542 . . . . . . . . . . . 6508 1 690 . 1 1 66 66 ARG HD2 H 1 3.110 . . . . . . . . . . . 6508 1 691 . 1 1 66 66 ARG HD3 H 1 3.067 . . . . . . . . . . . 6508 1 692 . 1 1 66 66 ARG CA C 13 56.533 . . . . . . . . . . . 6508 1 693 . 1 1 66 66 ARG CB C 13 25.422 . . . . . . . . . . . 6508 1 694 . 1 1 66 66 ARG CG C 13 27.662 . . . . . . . . . . . 6508 1 695 . 1 1 66 66 ARG CD C 13 42.596 . . . . . . . . . . . 6508 1 696 . 1 1 66 66 ARG N N 15 114.205 . . . . . . . . . . . 6508 1 697 . 1 1 67 67 TYR H H 1 8.225 . . . . . . . . . . . 6508 1 698 . 1 1 67 67 TYR HA H 1 4.086 . . . . . . . . . . . 6508 1 699 . 1 1 67 67 TYR HB2 H 1 2.975 . . . . . . . . . . . 6508 1 700 . 1 1 67 67 TYR HB3 H 1 2.093 . . . . . . . . . . . 6508 1 701 . 1 1 67 67 TYR HD1 H 1 6.320 . . . . . . . . . . . 6508 1 702 . 1 1 67 67 TYR HE1 H 1 6.737 . . . . . . . . . . . 6508 1 703 . 1 1 67 67 TYR CA C 13 60.018 . . . . . . . . . . . 6508 1 704 . 1 1 67 67 TYR CB C 13 40.605 . . . . . . . . . . . 6508 1 705 . 1 1 67 67 TYR CD1 C 13 133.297 . . . . . . . . . . . 6508 1 706 . 1 1 67 67 TYR CE1 C 13 117.561 . . . . . . . . . . . 6508 1 707 . 1 1 67 67 TYR N N 15 116.829 . . . . . . . . . . . 6508 1 708 . 1 1 68 68 TYR H H 1 8.011 . . . . . . . . . . . 6508 1 709 . 1 1 68 68 TYR HA H 1 4.562 . . . . . . . . . . . 6508 1 710 . 1 1 68 68 TYR HB2 H 1 3.104 . . . . . . . . . . . 6508 1 711 . 1 1 68 68 TYR HB3 H 1 2.918 . . . . . . . . . . . 6508 1 712 . 1 1 68 68 TYR HD1 H 1 7.189 . . . . . . . . . . . 6508 1 713 . 1 1 68 68 TYR HE1 H 1 7.331 . . . . . . . . . . . 6508 1 714 . 1 1 68 68 TYR CA C 13 57.778 . . . . . . . . . . . 6508 1 715 . 1 1 68 68 TYR CB C 13 36.077 . . . . . . . . . . . 6508 1 716 . 1 1 68 68 TYR CD1 C 13 131.847 . . . . . . . . . . . 6508 1 717 . 1 1 68 68 TYR CE1 C 13 119.010 . . . . . . . . . . . 6508 1 718 . 1 1 68 68 TYR N N 15 114.822 . . . . . . . . . . . 6508 1 719 . 1 1 69 69 VAL H H 1 7.689 . . . . . . . . . . . 6508 1 720 . 1 1 69 69 VAL HA H 1 4.110 . . . . . . . . . . . 6508 1 721 . 1 1 69 69 VAL HB H 1 2.337 . . . . . . . . . . . 6508 1 722 . 1 1 69 69 VAL HG11 H 1 0.977 . . . . . . . . . . . 6508 1 723 . 1 1 69 69 VAL HG12 H 1 0.977 . . . . . . . . . . . 6508 1 724 . 1 1 69 69 VAL HG13 H 1 0.977 . . . . . . . . . . . 6508 1 725 . 1 1 69 69 VAL HG21 H 1 0.848 . . . . . . . . . . . 6508 1 726 . 1 1 69 69 VAL HG22 H 1 0.848 . . . . . . . . . . . 6508 1 727 . 1 1 69 69 VAL HG23 H 1 0.848 . . . . . . . . . . . 6508 1 728 . 1 1 69 69 VAL CA C 13 62.009 . . . . . . . . . . . 6508 1 729 . 1 1 69 69 VAL CB C 13 31.411 . . . . . . . . . . . 6508 1 730 . 1 1 69 69 VAL CG1 C 13 21.441 . . . . . . . . . . . 6508 1 731 . 1 1 69 69 VAL CG2 C 13 18.703 . . . . . . . . . . . 6508 1 732 . 1 1 69 69 VAL N N 15 115.903 . . . . . . . . . . . 6508 1 733 . 1 1 70 70 SER H H 1 7.432 . . . . . . . . . . . 6508 1 734 . 1 1 70 70 SER HA H 1 4.802 . . . . . . . . . . . 6508 1 735 . 1 1 70 70 SER HB2 H 1 4.214 . . . . . . . . . . . 6508 1 736 . 1 1 70 70 SER HB3 H 1 3.753 . . . . . . . . . . . 6508 1 737 . 1 1 70 70 SER CA C 13 55.538 . . . . . . . . . . . 6508 1 738 . 1 1 70 70 SER CB C 13 66.240 . . . . . . . . . . . 6508 1 739 . 1 1 70 70 SER N N 15 111.426 . . . . . . . . . . . 6508 1 740 . 1 1 71 71 LYS HA H 1 4.514 . . . . . . . . . . . 6508 1 741 . 1 1 71 71 LYS CA C 13 55.787 . . . . . . . . . . . 6508 1 742 . 1 1 72 72 LYS H H 1 8.259 . . . . . . . . . . . 6508 1 743 . 1 1 72 72 LYS HA H 1 4.069 . . . . . . . . . . . 6508 1 744 . 1 1 72 72 LYS HB2 H 1 1.893 . . . . . . . . . . . 6508 1 745 . 1 1 72 72 LYS HB3 H 1 1.857 . . . . . . . . . . . 6508 1 746 . 1 1 72 72 LYS HG2 H 1 1.505 . . . . . . . . . . . 6508 1 747 . 1 1 72 72 LYS HD2 H 1 1.673 . . . . . . . . . . . 6508 1 748 . 1 1 72 72 LYS HE2 H 1 3.237 . . . . . . . . . . . 6508 1 749 . 1 1 72 72 LYS CA C 13 59.520 . . . . . . . . . . . 6508 1 750 . 1 1 72 72 LYS CB C 13 31.644 . . . . . . . . . . . 6508 1 751 . 1 1 72 72 LYS CG C 13 24.675 . . . . . . . . . . . 6508 1 752 . 1 1 72 72 LYS CD C 13 28.409 . . . . . . . . . . . 6508 1 753 . 1 1 72 72 LYS CE C 13 41.351 . . . . . . . . . . . 6508 1 754 . 1 1 72 72 LYS N N 15 120.226 . . . . . . . . . . . 6508 1 755 . 1 1 73 73 LEU H H 1 7.420 . . . . . . . . . . . 6508 1 756 . 1 1 73 73 LEU HA H 1 4.251 . . . . . . . . . . . 6508 1 757 . 1 1 73 73 LEU HB2 H 1 2.022 . . . . . . . . . . . 6508 1 758 . 1 1 73 73 LEU HB3 H 1 1.920 . . . . . . . . . . . 6508 1 759 . 1 1 73 73 LEU HG H 1 1.787 . . . . . . . . . . . 6508 1 760 . 1 1 73 73 LEU HD11 H 1 0.969 . . . . . . . . . . . 6508 1 761 . 1 1 73 73 LEU HD12 H 1 0.969 . . . . . . . . . . . 6508 1 762 . 1 1 73 73 LEU HD13 H 1 0.969 . . . . . . . . . . . 6508 1 763 . 1 1 73 73 LEU HD21 H 1 0.919 . . . . . . . . . . . 6508 1 764 . 1 1 73 73 LEU HD22 H 1 0.919 . . . . . . . . . . . 6508 1 765 . 1 1 73 73 LEU HD23 H 1 0.919 . . . . . . . . . . . 6508 1 766 . 1 1 73 73 LEU CA C 13 57.778 . . . . . . . . . . . 6508 1 767 . 1 1 73 73 LEU CB C 13 43.591 . . . . . . . . . . . 6508 1 768 . 1 1 73 73 LEU CG C 13 27.414 . . . . . . . . . . . 6508 1 769 . 1 1 73 73 LEU CD1 C 13 25.758 . . . . . . . . . . . 6508 1 770 . 1 1 73 73 LEU CD2 C 13 23.432 . . . . . . . . . . . 6508 1 771 . 1 1 73 73 LEU N N 15 118.836 . . . . . . . . . . . 6508 1 772 . 1 1 74 74 PHE H H 1 6.945 . . . . . . . . . . . 6508 1 773 . 1 1 74 74 PHE HA H 1 3.778 . . . . . . . . . . . 6508 1 774 . 1 1 74 74 PHE HB2 H 1 2.988 . . . . . . . . . . . 6508 1 775 . 1 1 74 74 PHE HB3 H 1 2.432 . . . . . . . . . . . 6508 1 776 . 1 1 74 74 PHE HD1 H 1 6.415 . . . . . . . . . . . 6508 1 777 . 1 1 74 74 PHE HE1 H 1 6.960 . . . . . . . . . . . 6508 1 778 . 1 1 74 74 PHE HZ H 1 7.060 . . . . . . . . . . . 6508 1 779 . 1 1 74 74 PHE CA C 13 60.765 . . . . . . . . . . . 6508 1 780 . 1 1 74 74 PHE CB C 13 39.609 . . . . . . . . . . . 6508 1 781 . 1 1 74 74 PHE CD1 C 13 132.262 . . . . . . . . . . . 6508 1 782 . 1 1 74 74 PHE CE1 C 13 130.191 . . . . . . . . . . . 6508 1 783 . 1 1 74 74 PHE N N 15 118.836 . . . . . . . . . . . 6508 1 784 . 1 1 75 75 MET H H 1 8.509 . . . . . . . . . . . 6508 1 785 . 1 1 75 75 MET HA H 1 3.945 . . . . . . . . . . . 6508 1 786 . 1 1 75 75 MET HB2 H 1 2.339 . . . . . . . . . . . 6508 1 787 . 1 1 75 75 MET HB3 H 1 2.229 . . . . . . . . . . . 6508 1 788 . 1 1 75 75 MET HG2 H 1 2.954 . . . . . . . . . . . 6508 1 789 . 1 1 75 75 MET HG3 H 1 2.631 . . . . . . . . . . . 6508 1 790 . 1 1 75 75 MET HE1 H 1 2.094 . . . . . . . . . . . 6508 1 791 . 1 1 75 75 MET HE2 H 1 2.094 . . . . . . . . . . . 6508 1 792 . 1 1 75 75 MET HE3 H 1 2.094 . . . . . . . . . . . 6508 1 793 . 1 1 75 75 MET CA C 13 59.022 . . . . . . . . . . . 6508 1 794 . 1 1 75 75 MET CB C 13 32.391 . . . . . . . . . . . 6508 1 795 . 1 1 75 75 MET CG C 13 32.292 . . . . . . . . . . . 6508 1 796 . 1 1 75 75 MET CE C 13 16.961 . . . . . . . . . . . 6508 1 797 . 1 1 75 75 MET N N 15 116.366 . . . . . . . . . . . 6508 1 798 . 1 1 76 76 ALA H H 1 8.016 . . . . . . . . . . . 6508 1 799 . 1 1 76 76 ALA HA H 1 4.102 . . . . . . . . . . . 6508 1 800 . 1 1 76 76 ALA HB1 H 1 1.520 . . . . . . . . . . . 6508 1 801 . 1 1 76 76 ALA HB2 H 1 1.520 . . . . . . . . . . . 6508 1 802 . 1 1 76 76 ALA HB3 H 1 1.520 . . . . . . . . . . . 6508 1 803 . 1 1 76 76 ALA CA C 13 55.040 . . . . . . . . . . . 6508 1 804 . 1 1 76 76 ALA CB C 13 18.204 . . . . . . . . . . . 6508 1 805 . 1 1 76 76 ALA N N 15 119.917 . . . . . . . . . . . 6508 1 806 . 1 1 77 77 ASP H H 1 7.385 . . . . . . . . . . . 6508 1 807 . 1 1 77 77 ASP HA H 1 4.371 . . . . . . . . . . . 6508 1 808 . 1 1 77 77 ASP HB2 H 1 2.742 . . . . . . . . . . . 6508 1 809 . 1 1 77 77 ASP CA C 13 57.529 . . . . . . . . . . . 6508 1 810 . 1 1 77 77 ASP CB C 13 38.614 . . . . . . . . . . . 6508 1 811 . 1 1 77 77 ASP N N 15 119.763 . . . . . . . . . . . 6508 1 812 . 1 1 78 78 LEU H H 1 7.408 . . . . . . . . . . . 6508 1 813 . 1 1 78 78 LEU HA H 1 3.413 . . . . . . . . . . . 6508 1 814 . 1 1 78 78 LEU HB2 H 1 0.758 . . . . . . . . . . . 6508 1 815 . 1 1 78 78 LEU HB3 H 1 0.468 . . . . . . . . . . . 6508 1 816 . 1 1 78 78 LEU HG H 1 0.700 . . . . . . . . . . . 6508 1 817 . 1 1 78 78 LEU HD11 H 1 0.103 . . . . . . . . . . . 6508 1 818 . 1 1 78 78 LEU HD12 H 1 0.103 . . . . . . . . . . . 6508 1 819 . 1 1 78 78 LEU HD13 H 1 0.103 . . . . . . . . . . . 6508 1 820 . 1 1 78 78 LEU HD21 H 1 0.213 . . . . . . . . . . . 6508 1 821 . 1 1 78 78 LEU HD22 H 1 0.213 . . . . . . . . . . . 6508 1 822 . 1 1 78 78 LEU HD23 H 1 0.213 . . . . . . . . . . . 6508 1 823 . 1 1 78 78 LEU CA C 13 57.778 . . . . . . . . . . . 6508 1 824 . 1 1 78 78 LEU CB C 13 40.107 . . . . . . . . . . . 6508 1 825 . 1 1 78 78 LEU CG C 13 27.663 . . . . . . . . . . . 6508 1 826 . 1 1 78 78 LEU CD1 C 13 25.921 . . . . . . . . . . . 6508 1 827 . 1 1 78 78 LEU CD2 C 13 24.177 . . . . . . . . . . . 6508 1 828 . 1 1 78 78 LEU N N 15 119.608 . . . . . . . . . . . 6508 1 829 . 1 1 79 79 GLN H H 1 8.085 . . . . . . . . . . . 6508 1 830 . 1 1 79 79 GLN HA H 1 3.826 . . . . . . . . . . . 6508 1 831 . 1 1 79 79 GLN HB2 H 1 2.201 . . . . . . . . . . . 6508 1 832 . 1 1 79 79 GLN HB3 H 1 2.083 . . . . . . . . . . . 6508 1 833 . 1 1 79 79 GLN HG2 H 1 2.450 . . . . . . . . . . . 6508 1 834 . 1 1 79 79 GLN HG3 H 1 2.461 . . . . . . . . . . . 6508 1 835 . 1 1 79 79 GLN HE21 H 1 7.301 . . . . . . . . . . . 6508 1 836 . 1 1 79 79 GLN HE22 H 1 7.195 . . . . . . . . . . . 6508 1 837 . 1 1 79 79 GLN CA C 13 59.022 . . . . . . . . . . . 6508 1 838 . 1 1 79 79 GLN CB C 13 28.907 . . . . . . . . . . . 6508 1 839 . 1 1 79 79 GLN CG C 13 35.331 . . . . . . . . . . . 6508 1 840 . 1 1 79 79 GLN CD C 13 180.113 . . . . . . . . . . . 6508 1 841 . 1 1 79 79 GLN N N 15 114.050 . . . . . . . . . . . 6508 1 842 . 1 1 79 79 GLN NE2 N 15 111.271 . . . . . . . . . . . 6508 1 843 . 1 1 80 80 ARG H H 1 7.387 . . . . . . . . . . . 6508 1 844 . 1 1 80 80 ARG HA H 1 4.085 . . . . . . . . . . . 6508 1 845 . 1 1 80 80 ARG HB2 H 1 2.004 . . . . . . . . . . . 6508 1 846 . 1 1 80 80 ARG HB3 H 1 1.920 . . . . . . . . . . . 6508 1 847 . 1 1 80 80 ARG HG2 H 1 1.754 . . . . . . . . . . . 6508 1 848 . 1 1 80 80 ARG HD2 H 1 3.392 . . . . . . . . . . . 6508 1 849 . 1 1 80 80 ARG HD3 H 1 3.323 . . . . . . . . . . . 6508 1 850 . 1 1 80 80 ARG CA C 13 58.276 . . . . . . . . . . . 6508 1 851 . 1 1 80 80 ARG CB C 13 29.653 . . . . . . . . . . . 6508 1 852 . 1 1 80 80 ARG CG C 13 26.916 . . . . . . . . . . . 6508 1 853 . 1 1 80 80 ARG CD C 13 43.094 . . . . . . . . . . . 6508 1 854 . 1 1 80 80 ARG N N 15 118.682 . . . . . . . . . . . 6508 1 855 . 1 1 81 81 VAL H H 1 6.970 . . . . . . . . . . . 6508 1 856 . 1 1 81 81 VAL HA H 1 3.118 . . . . . . . . . . . 6508 1 857 . 1 1 81 81 VAL HB H 1 1.488 . . . . . . . . . . . 6508 1 858 . 1 1 81 81 VAL HG11 H 1 0.504 . . . . . . . . . . . 6508 1 859 . 1 1 81 81 VAL HG12 H 1 0.504 . . . . . . . . . . . 6508 1 860 . 1 1 81 81 VAL HG13 H 1 0.504 . . . . . . . . . . . 6508 1 861 . 1 1 81 81 VAL HG21 H 1 0.154 . . . . . . . . . . . 6508 1 862 . 1 1 81 81 VAL HG22 H 1 0.154 . . . . . . . . . . . 6508 1 863 . 1 1 81 81 VAL HG23 H 1 0.154 . . . . . . . . . . . 6508 1 864 . 1 1 81 81 VAL CA C 13 66.493 . . . . . . . . . . . 6508 1 865 . 1 1 81 81 VAL CB C 13 30.649 . . . . . . . . . . . 6508 1 866 . 1 1 81 81 VAL CG1 C 13 22.187 . . . . . . . . . . . 6508 1 867 . 1 1 81 81 VAL CG2 C 13 21.720 . . . . . . . . . . . 6508 1 868 . 1 1 81 81 VAL N N 15 117.910 . . . . . . . . . . . 6508 1 869 . 1 1 82 82 PHE H H 1 6.381 . . . . . . . . . . . 6508 1 870 . 1 1 82 82 PHE HA H 1 4.180 . . . . . . . . . . . 6508 1 871 . 1 1 82 82 PHE HB2 H 1 3.140 . . . . . . . . . . . 6508 1 872 . 1 1 82 82 PHE HB3 H 1 2.999 . . . . . . . . . . . 6508 1 873 . 1 1 82 82 PHE HD1 H 1 6.700 . . . . . . . . . . . 6508 1 874 . 1 1 82 82 PHE HE1 H 1 6.522 . . . . . . . . . . . 6508 1 875 . 1 1 82 82 PHE HZ H 1 6.471 . . . . . . . . . . . 6508 1 876 . 1 1 82 82 PHE CA C 13 58.500 . . . . . . . . . . . 6508 1 877 . 1 1 82 82 PHE CB C 13 37.867 . . . . . . . . . . . 6508 1 878 . 1 1 82 82 PHE CD1 C 13 131.019 . . . . . . . . . . . 6508 1 879 . 1 1 82 82 PHE CE1 C 13 130.812 . . . . . . . . . . . 6508 1 880 . 1 1 82 82 PHE CZ C 13 128.121 . . . . . . . . . . . 6508 1 881 . 1 1 82 82 PHE N N 15 116.984 . . . . . . . . . . . 6508 1 882 . 1 1 83 83 THR H H 1 9.063 . . . . . . . . . . . 6508 1 883 . 1 1 83 83 THR HA H 1 3.877 . . . . . . . . . . . 6508 1 884 . 1 1 83 83 THR HB H 1 4.233 . . . . . . . . . . . 6508 1 885 . 1 1 83 83 THR HG21 H 1 1.327 . . . . . . . . . . . 6508 1 886 . 1 1 83 83 THR HG22 H 1 1.327 . . . . . . . . . . . 6508 1 887 . 1 1 83 83 THR HG23 H 1 1.327 . . . . . . . . . . . 6508 1 888 . 1 1 83 83 THR CA C 13 66.573 . . . . . . . . . . . 6508 1 889 . 1 1 83 83 THR CB C 13 68.231 . . . . . . . . . . . 6508 1 890 . 1 1 83 83 THR CG2 C 13 22.216 . . . . . . . . . . . 6508 1 891 . 1 1 83 83 THR N N 15 114.977 . . . . . . . . . . . 6508 1 892 . 1 1 84 84 ASN H H 1 8.889 . . . . . . . . . . . 6508 1 893 . 1 1 84 84 ASN HA H 1 4.329 . . . . . . . . . . . 6508 1 894 . 1 1 84 84 ASN HB2 H 1 3.055 . . . . . . . . . . . 6508 1 895 . 1 1 84 84 ASN HB3 H 1 2.624 . . . . . . . . . . . 6508 1 896 . 1 1 84 84 ASN CA C 13 55.289 . . . . . . . . . . . 6508 1 897 . 1 1 84 84 ASN CB C 13 37.618 . . . . . . . . . . . 6508 1 898 . 1 1 84 84 ASN N N 15 120.998 . . . . . . . . . . . 6508 1 899 . 1 1 85 85 CYS H H 1 6.926 . . . . . . . . . . . 6508 1 900 . 1 1 85 85 CYS HA H 1 4.548 . . . . . . . . . . . 6508 1 901 . 1 1 85 85 CYS HB2 H 1 3.398 . . . . . . . . . . . 6508 1 902 . 1 1 85 85 CYS HB3 H 1 3.083 . . . . . . . . . . . 6508 1 903 . 1 1 85 85 CYS CA C 13 61.746 . . . . . . . . . . . 6508 1 904 . 1 1 85 85 CYS CB C 13 26.666 . . . . . . . . . . . 6508 1 905 . 1 1 85 85 CYS N N 15 117.138 . . . . . . . . . . . 6508 1 906 . 1 1 86 86 LYS H H 1 7.730 . . . . . . . . . . . 6508 1 907 . 1 1 86 86 LYS HA H 1 4.245 . . . . . . . . . . . 6508 1 908 . 1 1 86 86 LYS HB2 H 1 1.780 . . . . . . . . . . . 6508 1 909 . 1 1 86 86 LYS HG2 H 1 1.306 . . . . . . . . . . . 6508 1 910 . 1 1 86 86 LYS HG3 H 1 0.094 . . . . . . . . . . . 6508 1 911 . 1 1 86 86 LYS HD2 H 1 1.366 . . . . . . . . . . . 6508 1 912 . 1 1 86 86 LYS HD3 H 1 1.310 . . . . . . . . . . . 6508 1 913 . 1 1 86 86 LYS HE2 H 1 2.519 . . . . . . . . . . . 6508 1 914 . 1 1 86 86 LYS HE3 H 1 2.466 . . . . . . . . . . . 6508 1 915 . 1 1 86 86 LYS CA C 13 58.499 . . . . . . . . . . . 6508 1 916 . 1 1 86 86 LYS CB C 13 32.446 . . . . . . . . . . . 6508 1 917 . 1 1 86 86 LYS CG C 13 25.422 . . . . . . . . . . . 6508 1 918 . 1 1 86 86 LYS CD C 13 29.654 . . . . . . . . . . . 6508 1 919 . 1 1 86 86 LYS CE C 13 41.103 . . . . . . . . . . . 6508 1 920 . 1 1 86 86 LYS N N 15 116.984 . . . . . . . . . . . 6508 1 921 . 1 1 87 87 GLU H H 1 7.986 . . . . . . . . . . . 6508 1 922 . 1 1 87 87 GLU HA H 1 4.286 . . . . . . . . . . . 6508 1 923 . 1 1 87 87 GLU HB2 H 1 2.183 . . . . . . . . . . . 6508 1 924 . 1 1 87 87 GLU HB3 H 1 2.002 . . . . . . . . . . . 6508 1 925 . 1 1 87 87 GLU HG2 H 1 2.414 . . . . . . . . . . . 6508 1 926 . 1 1 87 87 GLU HG3 H 1 2.201 . . . . . . . . . . . 6508 1 927 . 1 1 87 87 GLU CA C 13 57.951 . . . . . . . . . . . 6508 1 928 . 1 1 87 87 GLU CB C 13 30.151 . . . . . . . . . . . 6508 1 929 . 1 1 87 87 GLU CG C 13 36.390 . . . . . . . . . . . 6508 1 930 . 1 1 87 87 GLU N N 15 118.373 . . . . . . . . . . . 6508 1 931 . 1 1 88 88 TYR H H 1 7.932 . . . . . . . . . . . 6508 1 932 . 1 1 88 88 TYR HA H 1 4.315 . . . . . . . . . . . 6508 1 933 . 1 1 88 88 TYR HB2 H 1 2.933 . . . . . . . . . . . 6508 1 934 . 1 1 88 88 TYR HB3 H 1 2.887 . . . . . . . . . . . 6508 1 935 . 1 1 88 88 TYR HD1 H 1 7.069 . . . . . . . . . . . 6508 1 936 . 1 1 88 88 TYR HE1 H 1 6.844 . . . . . . . . . . . 6508 1 937 . 1 1 88 88 TYR CA C 13 61.262 . . . . . . . . . . . 6508 1 938 . 1 1 88 88 TYR CB C 13 40.854 . . . . . . . . . . . 6508 1 939 . 1 1 88 88 TYR CD1 C 13 133.297 . . . . . . . . . . . 6508 1 940 . 1 1 88 88 TYR CE1 C 13 118.182 . . . . . . . . . . . 6508 1 941 . 1 1 88 88 TYR N N 15 115.903 . . . . . . . . . . . 6508 1 942 . 1 1 89 89 ASN H H 1 8.083 . . . . . . . . . . . 6508 1 943 . 1 1 89 89 ASN HA H 1 5.047 . . . . . . . . . . . 6508 1 944 . 1 1 89 89 ASN HB2 H 1 3.207 . . . . . . . . . . . 6508 1 945 . 1 1 89 89 ASN HB3 H 1 2.974 . . . . . . . . . . . 6508 1 946 . 1 1 89 89 ASN HD21 H 1 8.355 . . . . . . . . . . . 6508 1 947 . 1 1 89 89 ASN HD22 H 1 7.791 . . . . . . . . . . . 6508 1 948 . 1 1 89 89 ASN CA C 13 51.817 . . . . . . . . . . . 6508 1 949 . 1 1 89 89 ASN CB C 13 40.605 . . . . . . . . . . . 6508 1 950 . 1 1 89 89 ASN N N 15 115.285 . . . . . . . . . . . 6508 1 951 . 1 1 89 89 ASN ND2 N 15 119.416 . . . . . . . . . . . 6508 1 952 . 1 1 90 90 PRO HA H 1 4.844 . . . . . . . . . . . 6508 1 953 . 1 1 90 90 PRO HB2 H 1 2.414 . . . . . . . . . . . 6508 1 954 . 1 1 90 90 PRO HB3 H 1 2.188 . . . . . . . . . . . 6508 1 955 . 1 1 90 90 PRO HD2 H 1 4.016 . . . . . . . . . . . 6508 1 956 . 1 1 90 90 PRO HD3 H 1 3.849 . . . . . . . . . . . 6508 1 957 . 1 1 90 90 PRO CA C 13 61.262 . . . . . . . . . . . 6508 1 958 . 1 1 90 90 PRO CB C 13 31.147 . . . . . . . . . . . 6508 1 959 . 1 1 90 90 PRO CD C 13 50.311 . . . . . . . . . . . 6508 1 960 . 1 1 91 91 PRO HA H 1 2.499 . . . . . . . . . . . 6508 1 961 . 1 1 91 91 PRO HB2 H 1 1.612 . . . . . . . . . . . 6508 1 962 . 1 1 91 91 PRO HG2 H 1 1.981 . . . . . . . . . . . 6508 1 963 . 1 1 91 91 PRO HG3 H 1 1.701 . . . . . . . . . . . 6508 1 964 . 1 1 91 91 PRO HD2 H 1 3.688 . . . . . . . . . . . 6508 1 965 . 1 1 91 91 PRO HD3 H 1 3.683 . . . . . . . . . . . 6508 1 966 . 1 1 91 91 PRO CA C 13 63.751 . . . . . . . . . . . 6508 1 967 . 1 1 91 91 PRO CB C 13 31.645 . . . . . . . . . . . 6508 1 968 . 1 1 91 91 PRO CG C 13 27.414 . . . . . . . . . . . 6508 1 969 . 1 1 91 91 PRO CD C 13 50.560 . . . . . . . . . . . 6508 1 970 . 1 1 92 92 GLU H H 1 8.341 . . . . . . . . . . . 6508 1 971 . 1 1 92 92 GLU HA H 1 4.201 . . . . . . . . . . . 6508 1 972 . 1 1 92 92 GLU HB2 H 1 2.120 . . . . . . . . . . . 6508 1 973 . 1 1 92 92 GLU HB3 H 1 1.976 . . . . . . . . . . . 6508 1 974 . 1 1 92 92 GLU HG2 H 1 2.381 . . . . . . . . . . . 6508 1 975 . 1 1 92 92 GLU HG3 H 1 2.234 . . . . . . . . . . . 6508 1 976 . 1 1 92 92 GLU CA C 13 56.992 . . . . . . . . . . . 6508 1 977 . 1 1 92 92 GLU CB C 13 28.409 . . . . . . . . . . . 6508 1 978 . 1 1 92 92 GLU CG C 13 37.120 . . . . . . . . . . . 6508 1 979 . 1 1 92 92 GLU N N 15 112.970 . . . . . . . . . . . 6508 1 980 . 1 1 93 93 SER H H 1 8.046 . . . . . . . . . . . 6508 1 981 . 1 1 93 93 SER HA H 1 4.411 . . . . . . . . . . . 6508 1 982 . 1 1 93 93 SER HB2 H 1 4.283 . . . . . . . . . . . 6508 1 983 . 1 1 93 93 SER HB3 H 1 4.206 . . . . . . . . . . . 6508 1 984 . 1 1 93 93 SER CA C 13 58.276 . . . . . . . . . . . 6508 1 985 . 1 1 93 93 SER CB C 13 66.240 . . . . . . . . . . . 6508 1 986 . 1 1 93 93 SER N N 15 115.496 . . . . . . . . . . . 6508 1 987 . 1 1 94 94 GLU H H 1 9.149 . . . . . . . . . . . 6508 1 988 . 1 1 94 94 GLU HA H 1 4.235 . . . . . . . . . . . 6508 1 989 . 1 1 94 94 GLU HB2 H 1 2.138 . . . . . . . . . . . 6508 1 990 . 1 1 94 94 GLU HB3 H 1 2.034 . . . . . . . . . . . 6508 1 991 . 1 1 94 94 GLU HG2 H 1 2.248 . . . . . . . . . . . 6508 1 992 . 1 1 94 94 GLU CA C 13 59.082 . . . . . . . . . . . 6508 1 993 . 1 1 94 94 GLU CB C 13 28.658 . . . . . . . . . . . 6508 1 994 . 1 1 94 94 GLU CG C 13 36.060 . . . . . . . . . . . 6508 1 995 . 1 1 94 94 GLU N N 15 123.005 . . . . . . . . . . . 6508 1 996 . 1 1 95 95 TYR H H 1 6.653 . . . . . . . . . . . 6508 1 997 . 1 1 95 95 TYR HA H 1 3.596 . . . . . . . . . . . 6508 1 998 . 1 1 95 95 TYR HB2 H 1 2.903 . . . . . . . . . . . 6508 1 999 . 1 1 95 95 TYR HB3 H 1 2.443 . . . . . . . . . . . 6508 1 1000 . 1 1 95 95 TYR HD1 H 1 6.519 . . . . . . . . . . . 6508 1 1001 . 1 1 95 95 TYR HD2 H 1 6.868 . . . . . . . . . . . 6508 1 1002 . 1 1 95 95 TYR HE1 H 1 6.595 . . . . . . . . . . . 6508 1 1003 . 1 1 95 95 TYR CA C 13 60.018 . . . . . . . . . . . 6508 1 1004 . 1 1 95 95 TYR CB C 13 38.863 . . . . . . . . . . . 6508 1 1005 . 1 1 95 95 TYR CD1 C 13 130.812 . . . . . . . . . . . 6508 1 1006 . 1 1 95 95 TYR CE1 C 13 118.389 . . . . . . . . . . . 6508 1 1007 . 1 1 95 95 TYR N N 15 113.896 . . . . . . . . . . . 6508 1 1008 . 1 1 96 96 TYR H H 1 7.336 . . . . . . . . . . . 6508 1 1009 . 1 1 96 96 TYR HA H 1 3.806 . . . . . . . . . . . 6508 1 1010 . 1 1 96 96 TYR HB2 H 1 3.414 . . . . . . . . . . . 6508 1 1011 . 1 1 96 96 TYR HB3 H 1 2.542 . . . . . . . . . . . 6508 1 1012 . 1 1 96 96 TYR HD1 H 1 7.097 . . . . . . . . . . . 6508 1 1013 . 1 1 96 96 TYR HE1 H 1 7.028 . . . . . . . . . . . 6508 1 1014 . 1 1 96 96 TYR CA C 13 61.597 . . . . . . . . . . . 6508 1 1015 . 1 1 96 96 TYR CB C 13 40.107 . . . . . . . . . . . 6508 1 1016 . 1 1 96 96 TYR CD1 C 13 134.953 . . . . . . . . . . . 6508 1 1017 . 1 1 96 96 TYR CE1 C 13 117.975 . . . . . . . . . . . 6508 1 1018 . 1 1 96 96 TYR N N 15 119.454 . . . . . . . . . . . 6508 1 1019 . 1 1 97 97 LYS H H 1 7.893 . . . . . . . . . . . 6508 1 1020 . 1 1 97 97 LYS HA H 1 4.205 . . . . . . . . . . . 6508 1 1021 . 1 1 97 97 LYS HB2 H 1 2.067 . . . . . . . . . . . 6508 1 1022 . 1 1 97 97 LYS HG2 H 1 1.831 . . . . . . . . . . . 6508 1 1023 . 1 1 97 97 LYS HG3 H 1 1.551 . . . . . . . . . . . 6508 1 1024 . 1 1 97 97 LYS HD2 H 1 1.771 . . . . . . . . . . . 6508 1 1025 . 1 1 97 97 LYS HE2 H 1 3.006 . . . . . . . . . . . 6508 1 1026 . 1 1 97 97 LYS CA C 13 60.516 . . . . . . . . . . . 6508 1 1027 . 1 1 97 97 LYS CB C 13 32.392 . . . . . . . . . . . 6508 1 1028 . 1 1 97 97 LYS CG C 13 25.672 . . . . . . . . . . . 6508 1 1029 . 1 1 97 97 LYS CD C 13 29.653 . . . . . . . . . . . 6508 1 1030 . 1 1 97 97 LYS CE C 13 41.866 . . . . . . . . . . . 6508 1 1031 . 1 1 97 97 LYS N N 15 117.756 . . . . . . . . . . . 6508 1 1032 . 1 1 98 98 CYS H H 1 8.452 . . . . . . . . . . . 6508 1 1033 . 1 1 98 98 CYS HA H 1 4.201 . . . . . . . . . . . 6508 1 1034 . 1 1 98 98 CYS HB2 H 1 3.425 . . . . . . . . . . . 6508 1 1035 . 1 1 98 98 CYS HB3 H 1 3.069 . . . . . . . . . . . 6508 1 1036 . 1 1 98 98 CYS CA C 13 64.996 . . . . . . . . . . . 6508 1 1037 . 1 1 98 98 CYS CB C 13 26.655 . . . . . . . . . . . 6508 1 1038 . 1 1 98 98 CYS N N 15 116.521 . . . . . . . . . . . 6508 1 1039 . 1 1 99 99 ALA H H 1 8.208 . . . . . . . . . . . 6508 1 1040 . 1 1 99 99 ALA HA H 1 3.931 . . . . . . . . . . . 6508 1 1041 . 1 1 99 99 ALA HB1 H 1 1.657 . . . . . . . . . . . 6508 1 1042 . 1 1 99 99 ALA HB2 H 1 1.657 . . . . . . . . . . . 6508 1 1043 . 1 1 99 99 ALA HB3 H 1 1.657 . . . . . . . . . . . 6508 1 1044 . 1 1 99 99 ALA CA C 13 55.289 . . . . . . . . . . . 6508 1 1045 . 1 1 99 99 ALA CB C 13 18.323 . . . . . . . . . . . 6508 1 1046 . 1 1 99 99 ALA N N 15 120.380 . . . . . . . . . . . 6508 1 1047 . 1 1 100 100 ASN H H 1 8.092 . . . . . . . . . . . 6508 1 1048 . 1 1 100 100 ASN HA H 1 4.375 . . . . . . . . . . . 6508 1 1049 . 1 1 100 100 ASN HB2 H 1 2.920 . . . . . . . . . . . 6508 1 1050 . 1 1 100 100 ASN HB3 H 1 2.894 . . . . . . . . . . . 6508 1 1051 . 1 1 100 100 ASN CA C 13 56.036 . . . . . . . . . . . 6508 1 1052 . 1 1 100 100 ASN CB C 13 38.863 . . . . . . . . . . . 6508 1 1053 . 1 1 100 100 ASN N N 15 115.440 . . . . . . . . . . . 6508 1 1054 . 1 1 101 101 ILE H H 1 7.936 . . . . . . . . . . . 6508 1 1055 . 1 1 101 101 ILE HA H 1 3.688 . . . . . . . . . . . 6508 1 1056 . 1 1 101 101 ILE HB H 1 1.939 . . . . . . . . . . . 6508 1 1057 . 1 1 101 101 ILE HG12 H 1 1.871 . . . . . . . . . . . 6508 1 1058 . 1 1 101 101 ILE HG13 H 1 1.213 . . . . . . . . . . . 6508 1 1059 . 1 1 101 101 ILE HG21 H 1 1.020 . . . . . . . . . . . 6508 1 1060 . 1 1 101 101 ILE HG22 H 1 1.020 . . . . . . . . . . . 6508 1 1061 . 1 1 101 101 ILE HG23 H 1 1.020 . . . . . . . . . . . 6508 1 1062 . 1 1 101 101 ILE HD11 H 1 0.981 . . . . . . . . . . . 6508 1 1063 . 1 1 101 101 ILE HD12 H 1 0.981 . . . . . . . . . . . 6508 1 1064 . 1 1 101 101 ILE HD13 H 1 0.981 . . . . . . . . . . . 6508 1 1065 . 1 1 101 101 ILE CA C 13 64.747 . . . . . . . . . . . 6508 1 1066 . 1 1 101 101 ILE CB C 13 38.862 . . . . . . . . . . . 6508 1 1067 . 1 1 101 101 ILE CG1 C 13 29.404 . . . . . . . . . . . 6508 1 1068 . 1 1 101 101 ILE CG2 C 13 17.706 . . . . . . . . . . . 6508 1 1069 . 1 1 101 101 ILE CD1 C 13 13.475 . . . . . . . . . . . 6508 1 1070 . 1 1 101 101 ILE N N 15 120.072 . . . . . . . . . . . 6508 1 1071 . 1 1 102 102 LEU H H 1 8.543 . . . . . . . . . . . 6508 1 1072 . 1 1 102 102 LEU HA H 1 3.722 . . . . . . . . . . . 6508 1 1073 . 1 1 102 102 LEU HB2 H 1 1.492 . . . . . . . . . . . 6508 1 1074 . 1 1 102 102 LEU HB3 H 1 1.289 . . . . . . . . . . . 6508 1 1075 . 1 1 102 102 LEU HG H 1 1.625 . . . . . . . . . . . 6508 1 1076 . 1 1 102 102 LEU HD11 H 1 0.788 . . . . . . . . . . . 6508 1 1077 . 1 1 102 102 LEU HD12 H 1 0.788 . . . . . . . . . . . 6508 1 1078 . 1 1 102 102 LEU HD13 H 1 0.788 . . . . . . . . . . . 6508 1 1079 . 1 1 102 102 LEU HD21 H 1 0.791 . . . . . . . . . . . 6508 1 1080 . 1 1 102 102 LEU HD22 H 1 0.791 . . . . . . . . . . . 6508 1 1081 . 1 1 102 102 LEU HD23 H 1 0.791 . . . . . . . . . . . 6508 1 1082 . 1 1 102 102 LEU CA C 13 56.534 . . . . . . . . . . . 6508 1 1083 . 1 1 102 102 LEU CB C 13 41.600 . . . . . . . . . . . 6508 1 1084 . 1 1 102 102 LEU CG C 13 26.666 . . . . . . . . . . . 6508 1 1085 . 1 1 102 102 LEU CD1 C 13 25.173 . . . . . . . . . . . 6508 1 1086 . 1 1 102 102 LEU CD2 C 13 24.188 . . . . . . . . . . . 6508 1 1087 . 1 1 102 102 LEU N N 15 122.542 . . . . . . . . . . . 6508 1 1088 . 1 1 103 103 GLU H H 1 8.092 . . . . . . . . . . . 6508 1 1089 . 1 1 103 103 GLU HA H 1 3.225 . . . . . . . . . . . 6508 1 1090 . 1 1 103 103 GLU HB2 H 1 1.775 . . . . . . . . . . . 6508 1 1091 . 1 1 103 103 GLU HB3 H 1 1.339 . . . . . . . . . . . 6508 1 1092 . 1 1 103 103 GLU HG2 H 1 2.040 . . . . . . . . . . . 6508 1 1093 . 1 1 103 103 GLU HG3 H 1 1.971 . . . . . . . . . . . 6508 1 1094 . 1 1 103 103 GLU CA C 13 59.520 . . . . . . . . . . . 6508 1 1095 . 1 1 103 103 GLU CB C 13 29.816 . . . . . . . . . . . 6508 1 1096 . 1 1 103 103 GLU CG C 13 37.120 . . . . . . . . . . . 6508 1 1097 . 1 1 103 103 GLU N N 15 120.844 . . . . . . . . . . . 6508 1 1098 . 1 1 104 104 LYS H H 1 7.195 . . . . . . . . . . . 6508 1 1099 . 1 1 104 104 LYS HA H 1 4.109 . . . . . . . . . . . 6508 1 1100 . 1 1 104 104 LYS HB2 H 1 1.981 . . . . . . . . . . . 6508 1 1101 . 1 1 104 104 LYS HG2 H 1 1.538 . . . . . . . . . . . 6508 1 1102 . 1 1 104 104 LYS HG3 H 1 1.439 . . . . . . . . . . . 6508 1 1103 . 1 1 104 104 LYS HD2 H 1 1.748 . . . . . . . . . . . 6508 1 1104 . 1 1 104 104 LYS HE2 H 1 3.011 . . . . . . . . . . . 6508 1 1105 . 1 1 104 104 LYS CA C 13 59.520 . . . . . . . . . . . 6508 1 1106 . 1 1 104 104 LYS CB C 13 32.143 . . . . . . . . . . . 6508 1 1107 . 1 1 104 104 LYS CG C 13 25.174 . . . . . . . . . . . 6508 1 1108 . 1 1 104 104 LYS CD C 13 29.053 . . . . . . . . . . . 6508 1 1109 . 1 1 104 104 LYS CE C 13 41.855 . . . . . . . . . . . 6508 1 1110 . 1 1 104 104 LYS N N 15 117.601 . . . . . . . . . . . 6508 1 1111 . 1 1 105 105 PHE H H 1 7.901 . . . . . . . . . . . 6508 1 1112 . 1 1 105 105 PHE HA H 1 4.354 . . . . . . . . . . . 6508 1 1113 . 1 1 105 105 PHE HB2 H 1 3.159 . . . . . . . . . . . 6508 1 1114 . 1 1 105 105 PHE HB3 H 1 3.104 . . . . . . . . . . . 6508 1 1115 . 1 1 105 105 PHE HD1 H 1 7.218 . . . . . . . . . . . 6508 1 1116 . 1 1 105 105 PHE HE1 H 1 7.345 . . . . . . . . . . . 6508 1 1117 . 1 1 105 105 PHE HZ H 1 7.473 . . . . . . . . . . . 6508 1 1118 . 1 1 105 105 PHE CA C 13 61.431 . . . . . . . . . . . 6508 1 1119 . 1 1 105 105 PHE CB C 13 39.112 . . . . . . . . . . . 6508 1 1120 . 1 1 105 105 PHE CD1 C 13 131.976 . . . . . . . . . . . 6508 1 1121 . 1 1 105 105 PHE N N 15 121.152 . . . . . . . . . . . 6508 1 1122 . 1 1 106 106 PHE H H 1 9.159 . . . . . . . . . . . 6508 1 1123 . 1 1 106 106 PHE HA H 1 4.006 . . . . . . . . . . . 6508 1 1124 . 1 1 106 106 PHE HB2 H 1 3.342 . . . . . . . . . . . 6508 1 1125 . 1 1 106 106 PHE HB3 H 1 3.140 . . . . . . . . . . . 6508 1 1126 . 1 1 106 106 PHE HD1 H 1 6.952 . . . . . . . . . . . 6508 1 1127 . 1 1 106 106 PHE HE1 H 1 7.066 . . . . . . . . . . . 6508 1 1128 . 1 1 106 106 PHE HZ H 1 7.331 . . . . . . . . . . . 6508 1 1129 . 1 1 106 106 PHE CA C 13 60.516 . . . . . . . . . . . 6508 1 1130 . 1 1 106 106 PHE CB C 13 38.614 . . . . . . . . . . . 6508 1 1131 . 1 1 106 106 PHE CD1 C 13 132.273 . . . . . . . . . . . 6508 1 1132 . 1 1 106 106 PHE CE1 C 13 131.138 . . . . . . . . . . . 6508 1 1133 . 1 1 106 106 PHE CZ C 13 131.433 . . . . . . . . . . . 6508 1 1134 . 1 1 106 106 PHE N N 15 120.680 . . . . . . . . . . . 6508 1 1135 . 1 1 107 107 PHE H H 1 8.386 . . . . . . . . . . . 6508 1 1136 . 1 1 107 107 PHE HA H 1 3.862 . . . . . . . . . . . 6508 1 1137 . 1 1 107 107 PHE HB2 H 1 3.090 . . . . . . . . . . . 6508 1 1138 . 1 1 107 107 PHE HD1 H 1 7.225 . . . . . . . . . . . 6508 1 1139 . 1 1 107 107 PHE HE1 H 1 7.370 . . . . . . . . . . . 6508 1 1140 . 1 1 107 107 PHE HZ H 1 7.473 . . . . . . . . . . . 6508 1 1141 . 1 1 107 107 PHE CA C 13 61.511 . . . . . . . . . . . 6508 1 1142 . 1 1 107 107 PHE CB C 13 37.867 . . . . . . . . . . . 6508 1 1143 . 1 1 107 107 PHE CD1 C 13 131.405 . . . . . . . . . . . 6508 1 1144 . 1 1 107 107 PHE CE1 C 13 131.226 . . . . . . . . . . . 6508 1 1145 . 1 1 107 107 PHE CZ C 13 130.191 . . . . . . . . . . . 6508 1 1146 . 1 1 107 107 PHE N N 15 118.064 . . . . . . . . . . . 6508 1 1147 . 1 1 108 108 SER H H 1 7.911 . . . . . . . . . . . 6508 1 1148 . 1 1 108 108 SER HA H 1 4.238 . . . . . . . . . . . 6508 1 1149 . 1 1 108 108 SER HB2 H 1 4.026 . . . . . . . . . . . 6508 1 1150 . 1 1 108 108 SER CA C 13 61.511 . . . . . . . . . . . 6508 1 1151 . 1 1 108 108 SER CB C 13 62.591 . . . . . . . . . . . 6508 1 1152 . 1 1 108 108 SER N N 15 114.822 . . . . . . . . . . . 6508 1 1153 . 1 1 109 109 LYS H H 1 7.999 . . . . . . . . . . . 6508 1 1154 . 1 1 109 109 LYS HA H 1 4.061 . . . . . . . . . . . 6508 1 1155 . 1 1 109 109 LYS HB2 H 1 1.768 . . . . . . . . . . . 6508 1 1156 . 1 1 109 109 LYS HB3 H 1 1.575 . . . . . . . . . . . 6508 1 1157 . 1 1 109 109 LYS HG2 H 1 0.842 . . . . . . . . . . . 6508 1 1158 . 1 1 109 109 LYS HD2 H 1 1.413 . . . . . . . . . . . 6508 1 1159 . 1 1 109 109 LYS HE2 H 1 2.615 . . . . . . . . . . . 6508 1 1160 . 1 1 109 109 LYS HE3 H 1 2.478 . . . . . . . . . . . 6508 1 1161 . 1 1 109 109 LYS CA C 13 56.783 . . . . . . . . . . . 6508 1 1162 . 1 1 109 109 LYS CB C 13 31.396 . . . . . . . . . . . 6508 1 1163 . 1 1 109 109 LYS CG C 13 23.020 . . . . . . . . . . . 6508 1 1164 . 1 1 109 109 LYS CD C 13 27.005 . . . . . . . . . . . 6508 1 1165 . 1 1 109 109 LYS CE C 13 42.098 . . . . . . . . . . . 6508 1 1166 . 1 1 109 109 LYS N N 15 120.998 . . . . . . . . . . . 6508 1 1167 . 1 1 110 110 ILE H H 1 8.109 . . . . . . . . . . . 6508 1 1168 . 1 1 110 110 ILE HA H 1 3.852 . . . . . . . . . . . 6508 1 1169 . 1 1 110 110 ILE HB H 1 1.782 . . . . . . . . . . . 6508 1 1170 . 1 1 110 110 ILE HG12 H 1 1.167 . . . . . . . . . . . 6508 1 1171 . 1 1 110 110 ILE HG13 H 1 1.088 . . . . . . . . . . . 6508 1 1172 . 1 1 110 110 ILE HG21 H 1 0.680 . . . . . . . . . . . 6508 1 1173 . 1 1 110 110 ILE HG22 H 1 0.680 . . . . . . . . . . . 6508 1 1174 . 1 1 110 110 ILE HG23 H 1 0.680 . . . . . . . . . . . 6508 1 1175 . 1 1 110 110 ILE HD11 H 1 0.548 . . . . . . . . . . . 6508 1 1176 . 1 1 110 110 ILE HD12 H 1 0.548 . . . . . . . . . . . 6508 1 1177 . 1 1 110 110 ILE HD13 H 1 0.548 . . . . . . . . . . . 6508 1 1178 . 1 1 110 110 ILE CA C 13 64.249 . . . . . . . . . . . 6508 1 1179 . 1 1 110 110 ILE CB C 13 37.120 . . . . . . . . . . . 6508 1 1180 . 1 1 110 110 ILE CG1 C 13 26.418 . . . . . . . . . . . 6508 1 1181 . 1 1 110 110 ILE CG2 C 13 18.703 . . . . . . . . . . . 6508 1 1182 . 1 1 110 110 ILE CD1 C 13 13.227 . . . . . . . . . . . 6508 1 1183 . 1 1 110 110 ILE N N 15 116.984 . . . . . . . . . . . 6508 1 1184 . 1 1 111 111 LYS H H 1 7.567 . . . . . . . . . . . 6508 1 1185 . 1 1 111 111 LYS HA H 1 4.067 . . . . . . . . . . . 6508 1 1186 . 1 1 111 111 LYS HB2 H 1 1.916 . . . . . . . . . . . 6508 1 1187 . 1 1 111 111 LYS HB3 H 1 1.794 . . . . . . . . . . . 6508 1 1188 . 1 1 111 111 LYS HG2 H 1 1.444 . . . . . . . . . . . 6508 1 1189 . 1 1 111 111 LYS HG3 H 1 1.343 . . . . . . . . . . . 6508 1 1190 . 1 1 111 111 LYS HD2 H 1 1.665 . . . . . . . . . . . 6508 1 1191 . 1 1 111 111 LYS HE2 H 1 2.948 . . . . . . . . . . . 6508 1 1192 . 1 1 111 111 LYS CA C 13 59.520 . . . . . . . . . . . 6508 1 1193 . 1 1 111 111 LYS CB C 13 32.640 . . . . . . . . . . . 6508 1 1194 . 1 1 111 111 LYS CG C 13 25.173 . . . . . . . . . . . 6508 1 1195 . 1 1 111 111 LYS CD C 13 29.409 . . . . . . . . . . . 6508 1 1196 . 1 1 111 111 LYS CE C 13 41.351 . . . . . . . . . . . 6508 1 1197 . 1 1 111 111 LYS N N 15 122.387 . . . . . . . . . . . 6508 1 1198 . 1 1 112 112 GLU H H 1 8.069 . . . . . . . . . . . 6508 1 1199 . 1 1 112 112 GLU HA H 1 4.011 . . . . . . . . . . . 6508 1 1200 . 1 1 112 112 GLU HB2 H 1 2.095 . . . . . . . . . . . 6508 1 1201 . 1 1 112 112 GLU HG2 H 1 2.405 . . . . . . . . . . . 6508 1 1202 . 1 1 112 112 GLU HG3 H 1 2.235 . . . . . . . . . . . 6508 1 1203 . 1 1 112 112 GLU CA C 13 58.525 . . . . . . . . . . . 6508 1 1204 . 1 1 112 112 GLU CB C 13 30.077 . . . . . . . . . . . 6508 1 1205 . 1 1 112 112 GLU CG C 13 35.876 . . . . . . . . . . . 6508 1 1206 . 1 1 112 112 GLU N N 15 121.152 . . . . . . . . . . . 6508 1 1207 . 1 1 113 113 ALA H H 1 7.620 . . . . . . . . . . . 6508 1 1208 . 1 1 113 113 ALA HA H 1 4.316 . . . . . . . . . . . 6508 1 1209 . 1 1 113 113 ALA HB1 H 1 1.396 . . . . . . . . . . . 6508 1 1210 . 1 1 113 113 ALA HB2 H 1 1.396 . . . . . . . . . . . 6508 1 1211 . 1 1 113 113 ALA HB3 H 1 1.396 . . . . . . . . . . . 6508 1 1212 . 1 1 113 113 ALA CA C 13 52.302 . . . . . . . . . . . 6508 1 1213 . 1 1 113 113 ALA CB C 13 19.449 . . . . . . . . . . . 6508 1 1214 . 1 1 113 113 ALA N N 15 117.910 . . . . . . . . . . . 6508 1 1215 . 1 1 114 114 GLY H H 1 7.761 . . . . . . . . . . . 6508 1 1216 . 1 1 114 114 GLY HA2 H 1 4.325 . . . . . . . . . . . 6508 1 1217 . 1 1 114 114 GLY HA3 H 1 4.094 . . . . . . . . . . . 6508 1 1218 . 1 1 114 114 GLY CA C 13 46.021 . . . . . . . . . . . 6508 1 1219 . 1 1 114 114 GLY N N 15 126.093 . . . . . . . . . . . 6508 1 1220 . 1 1 115 115 LEU H H 1 7.740 . . . . . . . . . . . 6508 1 1221 . 1 1 115 115 LEU HA H 1 4.234 . . . . . . . . . . . 6508 1 1222 . 1 1 115 115 LEU HB2 H 1 1.620 . . . . . . . . . . . 6508 1 1223 . 1 1 115 115 LEU HB3 H 1 1.607 . . . . . . . . . . . 6508 1 1224 . 1 1 115 115 LEU HG H 1 1.553 . . . . . . . . . . . 6508 1 1225 . 1 1 115 115 LEU HD11 H 1 0.741 . . . . . . . . . . . 6508 1 1226 . 1 1 115 115 LEU HD12 H 1 0.741 . . . . . . . . . . . 6508 1 1227 . 1 1 115 115 LEU HD13 H 1 0.741 . . . . . . . . . . . 6508 1 1228 . 1 1 115 115 LEU HD21 H 1 0.768 . . . . . . . . . . . 6508 1 1229 . 1 1 115 115 LEU HD22 H 1 0.768 . . . . . . . . . . . 6508 1 1230 . 1 1 115 115 LEU HD23 H 1 0.768 . . . . . . . . . . . 6508 1 1231 . 1 1 115 115 LEU CA C 13 55.538 . . . . . . . . . . . 6508 1 1232 . 1 1 115 115 LEU CB C 13 42.845 . . . . . . . . . . . 6508 1 1233 . 1 1 115 115 LEU CG C 13 27.077 . . . . . . . . . . . 6508 1 1234 . 1 1 115 115 LEU CD1 C 13 25.485 . . . . . . . . . . . 6508 1 1235 . 1 1 115 115 LEU CD2 C 13 23.302 . . . . . . . . . . . 6508 1 1236 . 1 1 115 115 LEU N N 15 117.910 . . . . . . . . . . . 6508 1 1237 . 1 1 116 116 ILE H H 1 7.483 . . . . . . . . . . . 6508 1 1238 . 1 1 116 116 ILE HA H 1 4.262 . . . . . . . . . . . 6508 1 1239 . 1 1 116 116 ILE HB H 1 1.841 . . . . . . . . . . . 6508 1 1240 . 1 1 116 116 ILE HG12 H 1 1.332 . . . . . . . . . . . 6508 1 1241 . 1 1 116 116 ILE HG13 H 1 0.959 . . . . . . . . . . . 6508 1 1242 . 1 1 116 116 ILE HG21 H 1 0.842 . . . . . . . . . . . 6508 1 1243 . 1 1 116 116 ILE HG22 H 1 0.842 . . . . . . . . . . . 6508 1 1244 . 1 1 116 116 ILE HG23 H 1 0.842 . . . . . . . . . . . 6508 1 1245 . 1 1 116 116 ILE HD11 H 1 0.811 . . . . . . . . . . . 6508 1 1246 . 1 1 116 116 ILE HD12 H 1 0.811 . . . . . . . . . . . 6508 1 1247 . 1 1 116 116 ILE HD13 H 1 0.811 . . . . . . . . . . . 6508 1 1248 . 1 1 116 116 ILE CA C 13 60.018 . . . . . . . . . . . 6508 1 1249 . 1 1 116 116 ILE CB C 13 39.609 . . . . . . . . . . . 6508 1 1250 . 1 1 116 116 ILE CG1 C 13 26.916 . . . . . . . . . . . 6508 1 1251 . 1 1 116 116 ILE CG2 C 13 17.707 . . . . . . . . . . . 6508 1 1252 . 1 1 116 116 ILE CD1 C 13 13.193 . . . . . . . . . . . 6508 1 1253 . 1 1 116 116 ILE N N 15 115.440 . . . . . . . . . . . 6508 1 1254 . 1 1 117 117 ASP H H 1 8.321 . . . . . . . . . . . 6508 1 1255 . 1 1 117 117 ASP HA H 1 4.588 . . . . . . . . . . . 6508 1 1256 . 1 1 117 117 ASP HB2 H 1 2.728 . . . . . . . . . . . 6508 1 1257 . 1 1 117 117 ASP HB3 H 1 2.571 . . . . . . . . . . . 6508 1 1258 . 1 1 117 117 ASP CA C 13 54.543 . . . . . . . . . . . 6508 1 1259 . 1 1 117 117 ASP CB C 13 41.387 . . . . . . . . . . . 6508 1 1260 . 1 1 117 117 ASP N N 15 123.623 . . . . . . . . . . . 6508 1 1261 . 1 1 118 118 LYS H H 1 7.765 . . . . . . . . . . . 6508 1 1262 . 1 1 118 118 LYS HA H 1 4.070 . . . . . . . . . . . 6508 1 1263 . 1 1 118 118 LYS HB2 H 1 1.813 . . . . . . . . . . . 6508 1 1264 . 1 1 118 118 LYS HB3 H 1 1.690 . . . . . . . . . . . 6508 1 1265 . 1 1 118 118 LYS HG2 H 1 1.410 . . . . . . . . . . . 6508 1 1266 . 1 1 118 118 LYS HD2 H 1 1.672 . . . . . . . . . . . 6508 1 1267 . 1 1 118 118 LYS HE2 H 1 2.997 . . . . . . . . . . . 6508 1 1268 . 1 1 118 118 LYS CA C 13 57.883 . . . . . . . . . . . 6508 1 1269 . 1 1 118 118 LYS CB C 13 33.670 . . . . . . . . . . . 6508 1 1270 . 1 1 118 118 LYS CG C 13 24.639 . . . . . . . . . . . 6508 1 1271 . 1 1 118 118 LYS CD C 13 29.653 . . . . . . . . . . . 6508 1 1272 . 1 1 118 118 LYS CE C 13 40.506 . . . . . . . . . . . 6508 1 1273 . 1 1 118 118 LYS N N 15 125.475 . . . . . . . . . . . 6508 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6508 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _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 . 6508 2 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 . 3 3 1 1 NP1 HA1 H 1 3.123 . . . . . . . . . . . 6508 2 2 . 3 3 1 1 NP1 HA2 H 1 3.123 . . . . . . . . . . . 6508 2 3 . 3 3 1 1 NP1 HB1 H 1 2.083 . . . . . . . . . . . 6508 2 4 . 3 3 1 1 NP1 HB2 H 1 2.083 . . . . . . . . . . . 6508 2 5 . 3 3 1 1 NP1 HG1 H 1 3.577 . . . . . . . . . . . 6508 2 6 . 3 3 1 1 NP1 HG2 H 1 3.577 . . . . . . . . . . . 6508 2 7 . 3 3 1 1 NP1 HE1 H 1 6.988 . . . . . . . . . . . 6508 2 stop_ save_