data_17496 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17496 _Entry.Title ; Solution Structure of the PilZ Domain Protein PA4608 Complex with Cyclic Di-GMP Identifies Charge Clustering as Molecular Readout ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-28 _Entry.Accession_date 2011-02-28 _Entry.Last_release_date 2011-06-01 _Entry.Original_release_date 2011-06-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Judith Habazettl . . . 17496 2 Martin Allan . . . 17496 3 Urs Jenal . . . 17496 4 Stephan Grzesiek . . . 17496 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17496 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Grzesiek group, Biozentrum, University of Basel' . 17496 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID c-di-GMP . 17496 PA4608 . 17496 PilZ . 17496 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17496 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 573 17496 '15N chemical shifts' 153 17496 '1H chemical shifts' 918 17496 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 . . 2011-06-01 2011-02-28 original author . 17496 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1YWU 'apo PA4608' 17496 PDB 2L74 'holo PA4608' 17496 PDB 3KYF 'holo PP4397' 17496 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17496 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21310957 _Citation.Full_citation . _Citation.Title 'Solution Structure of the PilZ Domain Protein PA4608 Complex with Cyclic di-GMP Identifies Charge Clustering as Molecular Readout.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 16 _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 14304 _Citation.Page_last 14314 _Citation.Year 2011 _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 Judith Habazettl . . . 17496 1 2 Martin Allan . G. . 17496 1 3 Urs Jenal . . . 17496 1 4 Stephan Grzesiek . . . 17496 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID c-di-GMP 17496 1 NMR 17496 1 PA4608 17496 1 PilZ 17496 1 'Pseudomonas aeruginosa' 17496 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17496 _Assembly.ID 1 _Assembly.Name PA4608 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'single-domain PilZ protein PA4608 in complex with dimeric c-di-GMP' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 PA4608 1 $PA4608 A . yes native no no . 'c-di-GMP receptor' . 17496 1 2 C2E_1 2 $C2E A . yes native no yes . ligand 'the two c-di-GMP molecules bind as a intercalated dimer and are in slow exchange with the free form' 17496 1 3 C2E_2 2 $C2E A . yes native no yes . ligand . 17496 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PA4608 _Entity.Sf_category entity _Entity.Sf_framecode PA4608 _Entity.Entry_ID 17496 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PA4608 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MSDQHDERRRFHRIAFDADS EILQGERRWEVLLHDVSLHG ILVGQPQDWNGDPQRPFEAR LYLGLDVLIRMEISLAWARD GLLGFECQHIDLDSISHLRR LVELNLGDEELLERELALLV SAHDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'RESIDUE 21 is residue M1 of PA4608' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID C2E _Entity.Nonpolymer_comp_label $chem_comp_C2E _Entity.Number_of_monomers 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14593.500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1YWU . "Solution Nmr Structure Of Pseudomonas Aeruginosa Protein Pa4608. Northeast Structural Genomics Target Pat7" . . . . . 87.59 149 99.21 99.21 1.63e-69 . . . . 17496 1 2 no PDB 2L74 . "Solution Structure Of The Pilz Domain Protein Pa4608 Complex With C- Di-Gmp Identifies Charge Clustering As Molecular Readout" . . . . . 100.00 145 100.00 100.00 1.98e-95 . . . . 17496 1 3 no DBJ BAK87859 . "hypothetical protein NCGM2_0983 [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 4 no DBJ BAP21553 . "hypothetical protein NCGM1900_2451 [Pseudomonas aeruginosa]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 5 no DBJ BAP53111 . "hypothetical protein NCGM1984_5169 [Pseudomonas aeruginosa]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 6 no DBJ BAQ42358 . "hypothetical protein PA257_5789 [Pseudomonas aeruginosa]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 7 no DBJ BAR70033 . "cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 8 no EMBL CAW29747 . "hypothetical protein PLES_49931 [Pseudomonas aeruginosa LESB58]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 9 no EMBL CCQ83984 . "hypothetical protein PA18A_562 [Pseudomonas aeruginosa 18A]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 10 no EMBL CDH73305 . "hypothetical protein P38_5109 [Pseudomonas aeruginosa MH38]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 11 no EMBL CDH79614 . "hypothetical protein PAMH27_5249 [Pseudomonas aeruginosa MH27]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 12 no EMBL CDI93152 . "type IV pilus assembly PilZ [Pseudomonas aeruginosa PA38182]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 13 no GB AAG07996 . "hypothetical protein PA4608 [Pseudomonas aeruginosa PAO1]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 14 no GB ABJ13986 . "conserved hypothetical protein [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 15 no GB ABR81943 . "hypothetical protein PSPA7_5248 [Pseudomonas aeruginosa PA7]" . . . . . 86.21 125 99.20 100.00 1.49e-79 . . . . 17496 1 16 no GB AEO77182 . "hypothetical protein PAM18_4702 [Pseudomonas aeruginosa M18]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 17 no GB AFM67158 . "hypothetical protein PADK2_24475 [Pseudomonas aeruginosa DK2]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 18 no REF NP_253298 . "hypothetical protein PA4608 [Pseudomonas aeruginosa PAO1]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 19 no REF WP_003094864 . "MULTISPECIES: Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas]" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 20 no REF WP_003123411 . "Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" . . . . . 86.21 125 99.20 100.00 7.82e-80 . . . . 17496 1 21 no REF WP_003153057 . "Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" . . . . . 86.21 125 99.20 100.00 1.49e-79 . . . . 17496 1 22 no REF WP_024914602 . "Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" . . . . . 86.21 125 98.40 100.00 4.24e-79 . . . . 17496 1 23 no SP Q9HVI1 . "RecName: Full=Cyclic diguanosine monophosphate-binding protein PA4608; Short=c-di-GMP-binding protein PA4608; AltName: Full=Pil" . . . . . 86.21 125 100.00 100.00 2.63e-80 . . . . 17496 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'bacterial c-di-GMP receptor' 17496 1 'single-domain PilZ protein' 17496 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 -19 MET . 17496 1 2 -18 GLY . 17496 1 3 -17 SER . 17496 1 4 -16 SER . 17496 1 5 -15 HIS . 17496 1 6 -14 HIS . 17496 1 7 -13 HIS . 17496 1 8 -12 HIS . 17496 1 9 -11 HIS . 17496 1 10 -10 HIS . 17496 1 11 -9 SER . 17496 1 12 -8 SER . 17496 1 13 -7 GLY . 17496 1 14 -6 LEU . 17496 1 15 -5 VAL . 17496 1 16 -4 PRO . 17496 1 17 -3 ARG . 17496 1 18 -2 GLY . 17496 1 19 -1 SER . 17496 1 20 0 HIS . 17496 1 21 1 MET . 17496 1 22 2 SER . 17496 1 23 3 ASP . 17496 1 24 4 GLN . 17496 1 25 5 HIS . 17496 1 26 6 ASP . 17496 1 27 7 GLU . 17496 1 28 8 ARG . 17496 1 29 9 ARG . 17496 1 30 10 ARG . 17496 1 31 11 PHE . 17496 1 32 12 HIS . 17496 1 33 13 ARG . 17496 1 34 14 ILE . 17496 1 35 15 ALA . 17496 1 36 16 PHE . 17496 1 37 17 ASP . 17496 1 38 18 ALA . 17496 1 39 19 ASP . 17496 1 40 20 SER . 17496 1 41 21 GLU . 17496 1 42 22 ILE . 17496 1 43 23 LEU . 17496 1 44 24 GLN . 17496 1 45 25 GLY . 17496 1 46 26 GLU . 17496 1 47 27 ARG . 17496 1 48 28 ARG . 17496 1 49 29 TRP . 17496 1 50 30 GLU . 17496 1 51 31 VAL . 17496 1 52 32 LEU . 17496 1 53 33 LEU . 17496 1 54 34 HIS . 17496 1 55 35 ASP . 17496 1 56 36 VAL . 17496 1 57 37 SER . 17496 1 58 38 LEU . 17496 1 59 39 HIS . 17496 1 60 40 GLY . 17496 1 61 41 ILE . 17496 1 62 42 LEU . 17496 1 63 43 VAL . 17496 1 64 44 GLY . 17496 1 65 45 GLN . 17496 1 66 46 PRO . 17496 1 67 47 GLN . 17496 1 68 48 ASP . 17496 1 69 49 TRP . 17496 1 70 50 ASN . 17496 1 71 51 GLY . 17496 1 72 52 ASP . 17496 1 73 53 PRO . 17496 1 74 54 GLN . 17496 1 75 55 ARG . 17496 1 76 56 PRO . 17496 1 77 57 PHE . 17496 1 78 58 GLU . 17496 1 79 59 ALA . 17496 1 80 60 ARG . 17496 1 81 61 LEU . 17496 1 82 62 TYR . 17496 1 83 63 LEU . 17496 1 84 64 GLY . 17496 1 85 65 LEU . 17496 1 86 66 ASP . 17496 1 87 67 VAL . 17496 1 88 68 LEU . 17496 1 89 69 ILE . 17496 1 90 70 ARG . 17496 1 91 71 MET . 17496 1 92 72 GLU . 17496 1 93 73 ILE . 17496 1 94 74 SER . 17496 1 95 75 LEU . 17496 1 96 76 ALA . 17496 1 97 77 TRP . 17496 1 98 78 ALA . 17496 1 99 79 ARG . 17496 1 100 80 ASP . 17496 1 101 81 GLY . 17496 1 102 82 LEU . 17496 1 103 83 LEU . 17496 1 104 84 GLY . 17496 1 105 85 PHE . 17496 1 106 86 GLU . 17496 1 107 87 CYS . 17496 1 108 88 GLN . 17496 1 109 89 HIS . 17496 1 110 90 ILE . 17496 1 111 91 ASP . 17496 1 112 92 LEU . 17496 1 113 93 ASP . 17496 1 114 94 SER . 17496 1 115 95 ILE . 17496 1 116 96 SER . 17496 1 117 97 HIS . 17496 1 118 98 LEU . 17496 1 119 99 ARG . 17496 1 120 100 ARG . 17496 1 121 101 LEU . 17496 1 122 102 VAL . 17496 1 123 103 GLU . 17496 1 124 104 LEU . 17496 1 125 105 ASN . 17496 1 126 106 LEU . 17496 1 127 107 GLY . 17496 1 128 108 ASP . 17496 1 129 109 GLU . 17496 1 130 110 GLU . 17496 1 131 111 LEU . 17496 1 132 112 LEU . 17496 1 133 113 GLU . 17496 1 134 114 ARG . 17496 1 135 115 GLU . 17496 1 136 116 LEU . 17496 1 137 117 ALA . 17496 1 138 118 LEU . 17496 1 139 119 LEU . 17496 1 140 120 VAL . 17496 1 141 121 SER . 17496 1 142 122 ALA . 17496 1 143 123 HIS . 17496 1 144 124 ASP . 17496 1 145 125 ASP . 17496 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17496 1 . GLY 2 2 17496 1 . SER 3 3 17496 1 . SER 4 4 17496 1 . HIS 5 5 17496 1 . HIS 6 6 17496 1 . HIS 7 7 17496 1 . HIS 8 8 17496 1 . HIS 9 9 17496 1 . HIS 10 10 17496 1 . SER 11 11 17496 1 . SER 12 12 17496 1 . GLY 13 13 17496 1 . LEU 14 14 17496 1 . VAL 15 15 17496 1 . PRO 16 16 17496 1 . ARG 17 17 17496 1 . GLY 18 18 17496 1 . SER 19 19 17496 1 . HIS 20 20 17496 1 . MET 21 21 17496 1 . SER 22 22 17496 1 . ASP 23 23 17496 1 . GLN 24 24 17496 1 . HIS 25 25 17496 1 . ASP 26 26 17496 1 . GLU 27 27 17496 1 . ARG 28 28 17496 1 . ARG 29 29 17496 1 . ARG 30 30 17496 1 . PHE 31 31 17496 1 . HIS 32 32 17496 1 . ARG 33 33 17496 1 . ILE 34 34 17496 1 . ALA 35 35 17496 1 . PHE 36 36 17496 1 . ASP 37 37 17496 1 . ALA 38 38 17496 1 . ASP 39 39 17496 1 . SER 40 40 17496 1 . GLU 41 41 17496 1 . ILE 42 42 17496 1 . LEU 43 43 17496 1 . GLN 44 44 17496 1 . GLY 45 45 17496 1 . GLU 46 46 17496 1 . ARG 47 47 17496 1 . ARG 48 48 17496 1 . TRP 49 49 17496 1 . GLU 50 50 17496 1 . VAL 51 51 17496 1 . LEU 52 52 17496 1 . LEU 53 53 17496 1 . HIS 54 54 17496 1 . ASP 55 55 17496 1 . VAL 56 56 17496 1 . SER 57 57 17496 1 . LEU 58 58 17496 1 . HIS 59 59 17496 1 . GLY 60 60 17496 1 . ILE 61 61 17496 1 . LEU 62 62 17496 1 . VAL 63 63 17496 1 . GLY 64 64 17496 1 . GLN 65 65 17496 1 . PRO 66 66 17496 1 . GLN 67 67 17496 1 . ASP 68 68 17496 1 . TRP 69 69 17496 1 . ASN 70 70 17496 1 . GLY 71 71 17496 1 . ASP 72 72 17496 1 . PRO 73 73 17496 1 . GLN 74 74 17496 1 . ARG 75 75 17496 1 . PRO 76 76 17496 1 . PHE 77 77 17496 1 . GLU 78 78 17496 1 . ALA 79 79 17496 1 . ARG 80 80 17496 1 . LEU 81 81 17496 1 . TYR 82 82 17496 1 . LEU 83 83 17496 1 . GLY 84 84 17496 1 . LEU 85 85 17496 1 . ASP 86 86 17496 1 . VAL 87 87 17496 1 . LEU 88 88 17496 1 . ILE 89 89 17496 1 . ARG 90 90 17496 1 . MET 91 91 17496 1 . GLU 92 92 17496 1 . ILE 93 93 17496 1 . SER 94 94 17496 1 . LEU 95 95 17496 1 . ALA 96 96 17496 1 . TRP 97 97 17496 1 . ALA 98 98 17496 1 . ARG 99 99 17496 1 . ASP 100 100 17496 1 . GLY 101 101 17496 1 . LEU 102 102 17496 1 . LEU 103 103 17496 1 . GLY 104 104 17496 1 . PHE 105 105 17496 1 . GLU 106 106 17496 1 . CYS 107 107 17496 1 . GLN 108 108 17496 1 . HIS 109 109 17496 1 . ILE 110 110 17496 1 . ASP 111 111 17496 1 . LEU 112 112 17496 1 . ASP 113 113 17496 1 . SER 114 114 17496 1 . ILE 115 115 17496 1 . SER 116 116 17496 1 . HIS 117 117 17496 1 . LEU 118 118 17496 1 . ARG 119 119 17496 1 . ARG 120 120 17496 1 . LEU 121 121 17496 1 . VAL 122 122 17496 1 . GLU 123 123 17496 1 . LEU 124 124 17496 1 . ASN 125 125 17496 1 . LEU 126 126 17496 1 . GLY 127 127 17496 1 . ASP 128 128 17496 1 . GLU 129 129 17496 1 . GLU 130 130 17496 1 . LEU 131 131 17496 1 . LEU 132 132 17496 1 . GLU 133 133 17496 1 . ARG 134 134 17496 1 . GLU 135 135 17496 1 . LEU 136 136 17496 1 . ALA 137 137 17496 1 . LEU 138 138 17496 1 . LEU 139 139 17496 1 . VAL 140 140 17496 1 . SER 141 141 17496 1 . ALA 142 142 17496 1 . HIS 143 143 17496 1 . ASP 144 144 17496 1 . ASP 145 145 17496 1 stop_ save_ save_C2E _Entity.Sf_category entity _Entity.Sf_framecode C2E _Entity.Entry_ID 17496 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name C2E _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 C2E _Entity.Nonpolymer_comp_label $chem_comp_C2E _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . C2E . 17496 2 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 17496 _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 $PA4608 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 17496 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 17496 _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 $PA4608 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pET15 . . . . . . 17496 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_C2E _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_C2E _Chem_comp.Entry_ID 17496 _Chem_comp.ID C2E _Chem_comp.Provenance . _Chem_comp.Name 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code C2E _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2007-10-15 _Chem_comp.Modified_date 2009-09-23 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code C2E _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 'c-di-GMP, Cyclic diguanosine monophosphate' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H24 N10 O14 P2' _Chem_comp.Formula_weight 690.411 _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 2RDE _Chem_comp.Processing_site PDBe _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 Tue Mar 1 13:58:14 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 c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 17496 C2E c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17496 C2E InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 InChI InChI 1.02 17496 C2E NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N SMILES_CANONICAL CACTVS 3.352 17496 C2E NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7C(=O)NC(=Nc67)N SMILES CACTVS 3.352 17496 C2E O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N SMILES ACDLabs 11.02 17496 C2E PKFDLKSEZWEFGL-MHARETSRSA-N InChIKey InChI 1.02 17496 C2E 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 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) 'SYSTEMATIC NAME' ACDLabs 11.02 17496 C2E 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 P1 . P1 . . P . . N 0 . . . . no no . . . . 2.904 . -21.000 . -7.328 . 0.818 2.310 0.549 1 . 17496 C2E O2P . O2P . . O . . N 0 . . . . no no . . . . 2.614 . -20.463 . -5.950 . 1.042 2.707 -0.994 2 . 17496 C2E O1P . O1P . . O . . N 0 . . . . no no . . . . 2.870 . -22.498 . -7.405 . 0.594 3.536 1.347 3 . 17496 C2E O5' . O5' . . O . . N 0 . . . . no no . . . . 1.861 . -20.471 . -8.398 . -0.465 1.347 0.674 4 . 17496 C2E C5' . C5' . . C . . N 0 . . . . no no . . . . 1.971 . -20.901 . -9.750 . -1.805 1.794 0.465 5 . 17496 C2E C4' . C4' . . C . . R 0 . . . . no no . . . . 0.899 . -20.225 . -10.577 . -2.785 0.799 1.090 6 . 17496 C2E O4' . O4' . . O . . N 0 . . . . no no . . . . -0.389 . -20.452 . -9.994 . -4.110 1.332 1.035 7 . 17496 C2E C3' . C3' . . C . . S 0 . . . . no no . . . . 1.063 . -18.717 . -10.636 . -2.778 -0.516 0.295 8 . 17496 C2E O3' . O3' . . O . . N 0 . . . . no no . . . . 2.000 . -18.334 . -11.654 . -2.127 -1.548 1.040 9 . 17496 C2E C2' . C2' . . C . . R 0 . . . . no no . . . . -0.350 . -18.292 . -10.868 . -4.264 -0.862 0.085 10 . 17496 C2E O2' . O2' . . O . . N 0 . . . . no no . . . . -0.626 . -18.346 . -12.271 . -4.576 -2.109 0.709 11 . 17496 C2E C1' . C1' . . C . . R 0 . . . . no no . . . . -1.212 . -19.291 . -10.119 . -5.039 0.281 0.760 12 . 17496 C2E N9 . N9 . . N . . N 0 . . . . yes no . . . . -1.507 . -18.784 . -8.781 . -6.089 0.768 -0.139 13 . 17496 C2E C8 . C8 . . C . . N 0 . . . . yes no . . . . -1.074 . -19.304 . -7.629 . -5.990 1.824 -0.998 14 . 17496 C2E N7 . N7 . . N . . N 0 . . . . yes no . . . . -1.523 . -18.591 . -6.578 . -7.110 1.975 -1.641 15 . 17496 C2E C5 . C5 . . C . . N 0 . . . . yes no . . . . -2.263 . -17.593 . -7.067 . -7.992 1.029 -1.236 16 . 17496 C2E C6 . C6 . . C . . N 0 . . . . no no . . . . -3.030 . -16.469 . -6.501 . -9.327 0.715 -1.580 17 . 17496 C2E O6 . O6 . . O . . N 0 . . . . no no . . . . -3.091 . -16.295 . -5.263 . -9.927 1.369 -2.416 18 . 17496 C2E N1 . N1 . . N . . N 0 . . . . no no . . . . -3.665 . -15.645 . -7.344 . -9.922 -0.328 -0.959 19 . 17496 C2E C2 . C2 . . C . . N 0 . . . . no no . . . . -3.615 . -15.816 . -8.681 . -9.241 -1.052 -0.026 20 . 17496 C2E N2 . N2 . . N . . N 0 . . . . no no . . . . -4.278 . -14.952 . -9.485 . -9.870 -2.106 0.588 21 . 17496 C2E N3 . N3 . . N . . N 0 . . . . no no . . . . -2.924 . -16.831 . -9.266 . -8.000 -0.771 0.302 22 . 17496 C2E C4 . C4 . . C . . N 0 . . . . yes no . . . . -2.242 . -17.727 . -8.519 . -7.345 0.244 -0.275 23 . 17496 C2E P11 . P11 . . P . . N 0 . . . . no no . . . . 2.786 . -17.024 . -11.195 . -0.797 -2.300 0.531 24 . 17496 C2E O21 . O21 . . O . . N 0 . . . . no no . . . . 1.787 . -15.967 . -10.842 . -0.918 -2.593 -1.048 25 . 17496 C2E O11 . O11 . . O . . N 0 . . . . no no . . . . 3.645 . -16.587 . -12.339 . -0.645 -3.580 1.259 26 . 17496 C2E O5A . O5A . . O . . N 0 . . . . no no . . . . 3.695 . -17.385 . -9.945 . 0.488 -1.371 0.807 27 . 17496 C2E C5A . C5A . . C . . N 0 . . . . no no . . . . 4.726 . -18.365 . -10.103 . 1.830 -1.807 0.588 28 . 17496 C2E C4A . C4A . . C . . R 0 . . . . no no . . . . 5.447 . -18.579 . -8.792 . 2.809 -0.796 1.189 29 . 17496 C2E O4A . O4A . . O . . N 0 . . . . no no . . . . 6.015 . -17.354 . -8.279 . 4.138 -1.319 1.133 30 . 17496 C2E C3A . C3A . . C . . S 0 . . . . no no . . . . 4.537 . -19.101 . -7.690 . 2.785 0.505 0.373 31 . 17496 C2E O3A . O3A . . O . . N 0 . . . . no no . . . . 4.390 . -20.532 . -7.761 . 2.122 1.542 1.101 32 . 17496 C2E C2A . C2A . . C . . R 0 . . . . no no . . . . 5.239 . -18.621 . -6.460 . 4.267 0.869 0.161 33 . 17496 C2E O2A . O2A . . O . . N 0 . . . . no no . . . . 6.209 . -19.604 . -6.062 . 4.568 2.114 0.795 34 . 17496 C2E C1A . C1A . . C . . R 0 . . . . no no . . . . 5.915 . -17.310 . -6.851 . 5.057 -0.271 0.822 35 . 17496 C2E N91 . N91 . . N . . N 0 . . . . yes no . . . . 5.066 . -16.178 . -6.432 . 6.081 -0.766 -0.102 36 . 17496 C2E C81 . C81 . . C . . N 0 . . . . yes no . . . . 4.215 . -15.478 . -7.209 . 5.955 -1.826 -0.953 37 . 17496 C2E N71 . N71 . . N . . N 0 . . . . yes no . . . . 3.584 . -14.516 . -6.498 . 7.057 -1.984 -1.625 38 . 17496 C2E C51 . C51 . . C . . N 0 . . . . yes no . . . . 4.032 . -14.594 . -5.236 . 7.953 -1.039 -1.249 39 . 17496 C2E C61 . C61 . . C . . N 0 . . . . no no . . . . 3.784 . -13.882 . -3.970 . 9.280 -0.731 -1.630 40 . 17496 C2E O61 . O61 . . O . . N 0 . . . . no no . . . . 2.968 . -12.941 . -3.892 . 9.855 -1.391 -2.479 41 . 17496 C2E N11 . N11 . . N . . N 0 . . . . no no . . . . 4.459 . -14.276 . -2.885 . 9.894 0.313 -1.031 42 . 17496 C2E C21 . C21 . . C . . N 0 . . . . no no . . . . 5.352 . -15.291 . -2.919 . 9.241 1.044 -0.084 43 . 17496 C2E N21 . N21 . . N . . N 0 . . . . no no . . . . 6.000 . -15.627 . -1.778 . 9.890 2.099 0.507 44 . 17496 C2E N31 . N31 . . N . . N 0 . . . . no no . . . . 5.624 . -15.989 . -4.046 . 8.009 0.768 0.279 45 . 17496 C2E C41 . C41 . . C . . N 0 . . . . yes no . . . . 5.008 . -15.685 . -5.212 . 7.335 -0.246 -0.275 46 . 17496 C2E HO2P . HO2P . . H . . N 0 . . . . no no . . . . 2.456 . -21.186 . -5.355 . 0.295 3.174 -1.393 47 . 17496 C2E H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 2.963 . -20.632 . -10.142 . -1.937 2.772 0.929 48 . 17496 C2E H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 1.842 . -21.992 . -9.801 . -2.000 1.871 -0.604 49 . 17496 C2E H4' . H4' . . H . . N 0 . . . . no no . . . . 0.991 . -20.653 . -11.586 . -2.507 0.607 2.125 50 . 17496 C2E H3' . H3' . . H . . N 0 . . . . no no . . . . 1.496 . -18.240 . -9.745 . -2.284 -0.379 -0.669 51 . 17496 C2E H2' . H2' . . H . . N 0 . . . . no no . . . . -0.543 . -17.266 . -10.521 . -4.497 -0.902 -0.979 52 . 17496 C2E HO2' . HO2' . . H . . N 0 . . . . no no . . . . -1.523 . -18.077 . -12.428 . -5.500 -2.378 0.609 53 . 17496 C2E H1' . H1' . . H . . N 0 . . . . no no . . . . -2.164 . -19.486 . -10.634 . -5.484 -0.072 1.690 54 . 17496 C2E H8 . H8 . . H . . N 0 . . . . no no . . . . -0.447 . -20.180 . -7.551 . -5.113 2.442 -1.124 55 . 17496 C2E HN1 . HN1 . . H . . N 0 . . . . no no . . . . -4.192 . -14.881 . -6.972 . -10.837 -0.563 -1.179 56 . 17496 C2E HN21 . HN21 . . H . . N 0 . . . . no no . . . . -4.250 . -15.071 . -10.478 . -10.786 -2.326 0.356 57 . 17496 C2E HN22 . HN22 . . H . . N 0 . . . . no no . . . . -4.796 . -14.195 . -9.086 . -9.399 -2.631 1.254 58 . 17496 C2E HO21 . HO21 . . H . . N 0 . . . . no no . . . . 1.897 . -15.221 . -11.420 . -0.151 -3.046 -1.424 59 . 17496 C2E H511 . H511 . . H . . N 0 . . . . no no . . . . 4.277 . -19.315 . -10.429 . 1.977 -2.778 1.060 60 . 17496 C2E H512 . H512 . . H . . N 0 . . . . no no . . . . 5.445 . -18.016 . -10.859 . 2.013 -1.895 -0.483 61 . 17496 C2E H4A . H4A . . H . . N 0 . . . . no no . . . . 6.226 . -19.317 . -9.034 . 2.539 -0.587 2.223 62 . 17496 C2E H3A . H3A . . H . . N 0 . . . . no no . . . . 3.497 . -18.746 . -7.743 . 2.298 0.345 -0.591 63 . 17496 C2E H2A . H2A . . H . . N 0 . . . . no no . . . . 4.554 . -18.467 . -5.613 . 4.496 0.921 -0.903 64 . 17496 C2E HO2A . HO2A . . H . . N 0 . . . . no no . . . . 6.660 . -19.306 . -5.281 . 5.488 2.394 0.695 65 . 17496 C2E H1A . H1A . . H . . N 0 . . . . no no . . . . 6.899 . -17.183 . -6.377 . 5.530 0.089 1.736 66 . 17496 C2E H81 . H81 . . H . . N 0 . . . . no no . . . . 4.058 . -15.662 . -8.262 . 5.073 -2.441 -1.052 67 . 17496 C2E HN11 . HN11 . . H . . N 0 . . . . no no . . . . 4.298 . -13.804 . -2.018 . 10.804 0.543 -1.276 68 . 17496 C2E HN24 . HN24 . . H . . N 0 . . . . no no . . . . 6.662 . -16.376 . -1.781 . 10.800 2.315 0.250 69 . 17496 C2E HN23 . HN23 . . H . . N 0 . . . . no no . . . . 5.816 . -15.126 . -0.932 . 9.439 2.628 1.183 70 . 17496 C2E 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 P1 O2P no N 1 . 17496 C2E 2 . DOUB O1P P1 no N 2 . 17496 C2E 3 . SING O5' P1 no N 3 . 17496 C2E 4 . SING C5' O5' no N 4 . 17496 C2E 5 . SING C4' O4' no N 5 . 17496 C2E 6 . SING C4' C5' no N 6 . 17496 C2E 7 . SING C3' C4' no N 7 . 17496 C2E 8 . SING O3' P11 no N 8 . 17496 C2E 9 . SING O3' C3' no N 9 . 17496 C2E 10 . SING C2' C3' no N 10 . 17496 C2E 11 . SING C2' C1' no N 11 . 17496 C2E 12 . SING O2' C2' no N 12 . 17496 C2E 13 . SING C1' O4' no N 13 . 17496 C2E 14 . SING C1' N9 no N 14 . 17496 C2E 15 . SING N9 C4 no N 15 . 17496 C2E 16 . SING N9 C8 no N 16 . 17496 C2E 17 . DOUB C8 N7 no N 17 . 17496 C2E 18 . SING C5 N7 no N 18 . 17496 C2E 19 . SING C5 C6 no N 19 . 17496 C2E 20 . DOUB C6 O6 no N 20 . 17496 C2E 21 . SING N1 C6 no N 21 . 17496 C2E 22 . SING C2 N1 no N 22 . 17496 C2E 23 . SING N2 C2 yes N 23 . 17496 C2E 24 . DOUB N3 C2 yes N 24 . 17496 C2E 25 . SING N3 C4 yes N 25 . 17496 C2E 26 . DOUB C4 C5 no N 26 . 17496 C2E 27 . SING P11 O21 yes N 27 . 17496 C2E 28 . SING P11 O5A no N 28 . 17496 C2E 29 . DOUB O11 P11 no N 29 . 17496 C2E 30 . SING C5A O5A no N 30 . 17496 C2E 31 . SING C5A C4A no N 31 . 17496 C2E 32 . SING C4A O4A no N 32 . 17496 C2E 33 . SING C4A C3A no N 33 . 17496 C2E 34 . SING O4A C1A no N 34 . 17496 C2E 35 . SING C3A C2A no N 35 . 17496 C2E 36 . SING O3A C3A no N 36 . 17496 C2E 37 . SING O3A P1 no N 37 . 17496 C2E 38 . SING C2A O2A yes N 38 . 17496 C2E 39 . SING C1A C2A no N 39 . 17496 C2E 40 . SING C1A N91 no N 40 . 17496 C2E 41 . SING N91 C41 no N 41 . 17496 C2E 42 . DOUB C81 N71 no N 42 . 17496 C2E 43 . SING C81 N91 no N 43 . 17496 C2E 44 . SING N71 C51 no N 44 . 17496 C2E 45 . DOUB C51 C41 no N 45 . 17496 C2E 46 . SING C51 C61 no N 46 . 17496 C2E 47 . DOUB C61 O61 no N 47 . 17496 C2E 48 . SING C61 N11 no N 48 . 17496 C2E 49 . SING C21 N11 no N 49 . 17496 C2E 50 . SING C21 N21 no N 50 . 17496 C2E 51 . DOUB N31 C21 no N 51 . 17496 C2E 52 . SING C41 N31 no N 52 . 17496 C2E 53 . SING O2P HO2P no N 53 . 17496 C2E 54 . SING C5' H5'1 no N 54 . 17496 C2E 55 . SING C5' H5'2 no N 55 . 17496 C2E 56 . SING C4' H4' no N 56 . 17496 C2E 57 . SING C3' H3' no N 57 . 17496 C2E 58 . SING C2' H2' no N 58 . 17496 C2E 59 . SING O2' HO2' no N 59 . 17496 C2E 60 . SING C1' H1' no N 60 . 17496 C2E 61 . SING C8 H8 yes N 61 . 17496 C2E 62 . SING N1 HN1 yes N 62 . 17496 C2E 63 . SING N2 HN21 yes N 63 . 17496 C2E 64 . SING N2 HN22 no N 64 . 17496 C2E 65 . SING O21 HO21 yes N 65 . 17496 C2E 66 . SING C5A H511 yes N 66 . 17496 C2E 67 . SING C5A H512 no N 67 . 17496 C2E 68 . SING C4A H4A no N 68 . 17496 C2E 69 . SING C3A H3A no N 69 . 17496 C2E 70 . SING C2A H2A no N 70 . 17496 C2E 71 . SING O2A HO2A no N 71 . 17496 C2E 72 . SING C1A H1A no N 72 . 17496 C2E 73 . SING C81 H81 no N 73 . 17496 C2E 74 . SING N11 HN11 no N 74 . 17496 C2E 75 . SING N21 HN24 no N 75 . 17496 C2E 76 . SING N21 HN23 no N 76 . 17496 C2E stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17496 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM 15N-13C labeled Protein sample in complex with unlabeled c-di-GMP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 1 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 0.8 . . mM . . . . 17496 1 5 C2E 'natural abundance' . . 2 $C2E . . 1.6 . . mM . . . . 17496 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17496 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17496 1 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 17496 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.1mM 15N-13C labeled PA4608 without ligand ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 2 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 2 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 2 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 1.1 . . mM . . . . 17496 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17496 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17496 2 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17496 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 15N-13C labeled PA4608, unlabeled c-di-GMP ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 3 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 3 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 3 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 0.8 . . mM . . . . 17496 3 5 C2E 'natural abundance' . . 2 $C2E . . 1.6 . . mM . . . . 17496 3 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17496 3 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17496 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 15N-13C-PA4608 15N-13C c-di-GMP ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 4 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 4 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 4 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 1.0 . . mM . . . . 17496 4 5 C2E '[U-99% 13C; U-99% 15N]' . . 2 $C2E . . 2.0 . . mM . . . . 17496 4 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17496 4 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17496 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM 15N-13C-PA4608 15N-13C c-di-GMP in PF1 phage 18mg/ml ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 5 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 5 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 5 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 0.6 . . mM . . . . 17496 5 5 C2E '[U-99% 13C; U-99% 15N]' . . 2 $C2E . . 1.2 . . mM . . . . 17496 5 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17496 5 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17496 5 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 17496 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 15N-13C-PA4608 15N-13C c-di-GMP ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 6 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 6 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 6 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 1.0 . . mM . . . . 17496 6 5 C2E '[U-99% 13C; U-99% 15N]' . . 2 $C2E . . 2.0 . . mM . . . . 17496 6 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17496 6 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17496 6 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 17496 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 15N PA4608 0.5 equivalent 15N-13C c-di-GMP and 0.5 equivalent unlabeled c-di-GMP ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 7 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 7 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 7 4 PA4608 '[U-99% 13C; U-99% 15N]' . . 1 $PA4608 . . 1.2 . . mM . . . . 17496 7 5 C2E '[U-99% 13C; U-99% 15N]' . . 2 $C2E . . 0.6 . . mM . . . . 17496 7 6 C2E 'natural abundance' . . 2 $C2E . . 0.6 . . mM . . . . 17496 7 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17496 7 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17496 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 17496 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5mM 15N labeled PA4608 without ligand with Pf1 phage 26mg/ml ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 17496 8 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17496 8 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17496 8 4 PA4608 '[U-99% 15N]' . . 1 $PA4608 . . 0.5 . . mM . . . . 17496 8 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17496 8 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17496 8 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17496 _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 6.7 . pH 17496 1 pressure 1 . atm 17496 1 temperature 293 . K 17496 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17496 _Sample_condition_list.ID 2 _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 6.7 . pH 17496 2 pressure 1 . atm 17496 2 temperature 313 . K 17496 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 17496 _Sample_condition_list.ID 3 _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 6.7 . pH 17496 3 pressure 1 . atm 17496 3 temperature 303 . K 17496 3 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17496 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17496 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17496 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 17496 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 17496 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 17496 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17496 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17496 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17496 3 'structure solution' 17496 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17496 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17496 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17496 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17496 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TXI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17496 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DPX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17496 _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 spectrometer_1 Bruker DRX . 600 'TXI probe head' . . 17496 1 2 spectrometer_2 Bruker DPX . 800 'TCI probe head' . . 17496 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 17496 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 9 '3D HCCH-TOCSY (Ribose)' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 10 '3D HCCH-COSY (Ribose)' no . . . . . . . . . . 4 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 11 HAHB no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 12 'HAHB (Ribose)' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 13 'HAHB (Ribose)' no . . . . . . . . . . 5 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 14 '13C-{13Cg}spin-echo difference H-15N HSQC' no . . . . . . . . . . 6 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 15 '15N-{13Cg} spin-echo diference H-15N HAQC' no . . . . . . . . . . 6 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 16 'Methyl C' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 17 'Methyl N' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 18 '3D 1H-15N ROESY' no . . . . . . . . . . 6 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 19 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 20 '3D 1H-13C NOESY(aliphatic)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 21 '3D 1H-13C NOESY (aromatic)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 22 '3D 1H-13C NOESY(Ribose)' no . . . . . . . . . . 6 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 23 '4D 13C-13C NOESY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 24 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 25 '2D 1H-1H NOESY (filtered against H bound to 13C, 15N)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 26 'IPAP 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 27 'IPAP 1H-15N HSQC' no . . . . . . . . . . 5 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 28 'J-resolved ct 13C-HSQC' no . . . . . . . . . . 6 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 29 'J-resolved ct 13C-HSQC' no . . . . . . . . . . 5 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 30 '2D H-resolved 15N EXSY' no . . . . . . . . . . 7 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 31 '3D H-15N-15N EXSY' no . . . . . . . . . . 7 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 32 'IPAP 1H-15N HSQC' no . . . . . . . . . . 2 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 33 'IPAP 1H-15N HSQC' no . . . . . . . . . . 8 $sample_8 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17496 1 34 '2D 1H resolved 15N EXSY' no . . . . . . . . . . 7 $sample_6 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 35 '2D 1H-resolved 15N EXSY' no . . . . . . . . . . 7 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 36 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 37 '15N Relaxation' no . . . . . . . . . . 2 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 38 '15N Relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17496 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17496 _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 water protons . . . . ppm 0 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17496 1 H 1 water protons . . . . ppm 4.820684 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 17496 1 N 15 water protons . . . . ppm 0 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17496 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17496 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 '2D 1H-15N HSQC' . . . 17496 1 2 '2D 1H-13C HSQC' . . . 17496 1 3 '3D HNCO' . . . 17496 1 4 '3D HNCA' . . . 17496 1 5 '3D HNCACB' . . . 17496 1 8 '3D HCCH-TOCSY' . . . 17496 1 9 '3D HCCH-TOCSY (Ribose)' . . . 17496 1 18 '3D 1H-15N ROESY' . . . 17496 1 19 '3D 1H-15N NOESY' . . . 17496 1 20 '3D 1H-13C NOESY(aliphatic)' . . . 17496 1 21 '3D 1H-13C NOESY (aromatic)' . . . 17496 1 22 '3D 1H-13C NOESY(Ribose)' . . . 17496 1 24 '2D 1H-1H NOESY' . . . 17496 1 25 '2D 1H-1H NOESY (filtered against H bound to 13C, 15N)' . . . 17496 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 6 6 HIS HA H 1 4.580 0.000 . 1 1 . . . -14 H HA . 17496 1 2 . 1 1 6 6 HIS HB3 H 1 3.023 0.000 . 2 1 . . . -14 H HB3 . 17496 1 3 . 1 1 6 6 HIS C C 13 174.940 0.000 . 1 1 . . . -14 H C . 17496 1 4 . 1 1 6 6 HIS CA C 13 56.173 0.000 . 1 1 . . . -14 H CA . 17496 1 5 . 1 1 6 6 HIS CB C 13 30.656 0.000 . 1 1 . . . -14 H CB . 17496 1 6 . 1 1 7 7 HIS H H 1 8.359 0.018 . 1 5 . . . -13 H HN . 17496 1 7 . 1 1 7 7 HIS CA C 13 56.219 0.000 . 1 1 . . . -13 H CA . 17496 1 8 . 1 1 7 7 HIS N N 15 120.874 0.035 . 1 4 . . . -13 H N . 17496 1 9 . 1 1 10 10 HIS HA H 1 4.474 0.000 . 1 1 . . . -10 H HA . 17496 1 10 . 1 1 10 10 HIS C C 13 175.164 0.000 . 1 1 . . . -10 H C . 17496 1 11 . 1 1 10 10 HIS CA C 13 55.278 0.000 . 1 1 . . . -10 H CA . 17496 1 12 . 1 1 11 11 SER H H 1 8.458 0.020 . 1 4 . . . -9 S HN . 17496 1 13 . 1 1 11 11 SER HA H 1 4.520 0.000 . 1 1 . . . -9 S HA . 17496 1 14 . 1 1 11 11 SER HB3 H 1 3.893 0.000 . 2 1 . . . -9 S HB3 . 17496 1 15 . 1 1 11 11 SER C C 13 174.644 0.000 . 1 1 . . . -9 S C . 17496 1 16 . 1 1 11 11 SER CA C 13 58.423 0.000 . 1 1 . . . -9 S CA . 17496 1 17 . 1 1 11 11 SER CB C 13 63.918 0.000 . 1 1 . . . -9 S CB . 17496 1 18 . 1 1 11 11 SER N N 15 116.986 0.015 . 1 3 . . . -9 S N . 17496 1 19 . 1 1 12 12 SER H H 1 8.505 0.019 . 1 5 . . . -8 S HN . 17496 1 20 . 1 1 12 12 SER HA H 1 4.501 0.004 . 1 2 . . . -8 S HA . 17496 1 21 . 1 1 12 12 SER HB3 H 1 3.943 0.000 . 2 1 . . . -8 S HB3 . 17496 1 22 . 1 1 12 12 SER C C 13 174.966 0.000 . 1 1 . . . -8 S C . 17496 1 23 . 1 1 12 12 SER CA C 13 58.746 0.012 . 1 3 . . . -8 S CA . 17496 1 24 . 1 1 12 12 SER CB C 13 63.931 0.000 . 1 1 . . . -8 S CB . 17496 1 25 . 1 1 12 12 SER N N 15 118.082 0.015 . 1 4 . . . -8 S N . 17496 1 26 . 1 1 13 13 GLY H H 1 8.432 0.015 . 1 8 . . . -7 G HN . 17496 1 27 . 1 1 13 13 GLY HA3 H 1 4.001 0.009 . 2 3 . . . -7 G HA3 . 17496 1 28 . 1 1 13 13 GLY CA C 13 45.276 0.008 . 1 3 . . . -7 G CA . 17496 1 29 . 1 1 13 13 GLY N N 15 110.509 0.018 . 1 7 . . . -7 G N . 17496 1 30 . 1 1 14 14 LEU H H 1 8.113 0.076 . 1 11 . . . -6 L HN . 17496 1 31 . 1 1 14 14 LEU HA H 1 4.370 0.015 . 1 4 . . . -6 L HA . 17496 1 32 . 1 1 14 14 LEU HB2 H 1 1.579 0.000 . 2 1 . . . -6 L HB2 . 17496 1 33 . 1 1 14 14 LEU HB3 H 1 1.619 0.000 . 2 1 . . . -6 L HB3 . 17496 1 34 . 1 1 14 14 LEU HG H 1 1.580 0.001 . 1 3 . . . -6 L HG . 17496 1 35 . 1 1 14 14 LEU HD11 H 1 0.886 0.012 . 2 2 . . . -6 L MD1 . 17496 1 36 . 1 1 14 14 LEU HD12 H 1 0.886 0.012 . 2 2 . . . -6 L MD1 . 17496 1 37 . 1 1 14 14 LEU HD13 H 1 0.886 0.012 . 2 2 . . . -6 L MD1 . 17496 1 38 . 1 1 14 14 LEU HD21 H 1 0.845 0.000 . 2 1 . . . -6 L MD2 . 17496 1 39 . 1 1 14 14 LEU HD22 H 1 0.845 0.000 . 2 1 . . . -6 L MD2 . 17496 1 40 . 1 1 14 14 LEU HD23 H 1 0.845 0.000 . 2 1 . . . -6 L MD2 . 17496 1 41 . 1 1 14 14 LEU C C 13 177.178 0.000 . 1 1 . . . -6 L C . 17496 1 42 . 1 1 14 14 LEU CA C 13 55.201 0.051 . 1 5 . . . -6 L CA . 17496 1 43 . 1 1 14 14 LEU CB C 13 42.479 0.000 . 1 2 . . . -6 L CB . 17496 1 44 . 1 1 14 14 LEU CG C 13 26.941 0.000 . 1 1 . . . -6 L CG . 17496 1 45 . 1 1 14 14 LEU CD1 C 13 24.969 0.000 . 2 1 . . . -6 L CD1 . 17496 1 46 . 1 1 14 14 LEU CD2 C 13 23.609 0.000 . 2 1 . . . -6 L CD2 . 17496 1 47 . 1 1 14 14 LEU N N 15 121.569 0.019 . 1 9 . . . -6 L N . 17496 1 48 . 1 1 15 15 VAL H H 1 8.183 0.015 . 1 12 . . . -5 V HN . 17496 1 49 . 1 1 15 15 VAL HA H 1 4.397 0.000 . 1 1 . . . -5 V HA . 17496 1 50 . 1 1 15 15 VAL HB H 1 2.066 0.008 . 1 2 . . . -5 V HB . 17496 1 51 . 1 1 15 15 VAL HG11 H 1 0.959 0.000 . 2 1 . . . -5 V MG1 . 17496 1 52 . 1 1 15 15 VAL HG12 H 1 0.959 0.000 . 2 1 . . . -5 V MG1 . 17496 1 53 . 1 1 15 15 VAL HG13 H 1 0.959 0.000 . 2 1 . . . -5 V MG1 . 17496 1 54 . 1 1 15 15 VAL HG21 H 1 0.907 0.005 . 2 2 . . . -5 V MG2 . 17496 1 55 . 1 1 15 15 VAL HG22 H 1 0.907 0.005 . 2 2 . . . -5 V MG2 . 17496 1 56 . 1 1 15 15 VAL HG23 H 1 0.907 0.005 . 2 2 . . . -5 V MG2 . 17496 1 57 . 1 1 15 15 VAL CA C 13 59.908 0.005 . 1 3 . . . -5 V CA . 17496 1 58 . 1 1 15 15 VAL CB C 13 32.627 0.000 . 1 1 . . . -5 V CB . 17496 1 59 . 1 1 15 15 VAL CG1 C 13 21.052 0.000 . 2 1 . . . -5 V CG1 . 17496 1 60 . 1 1 15 15 VAL CG2 C 13 20.495 0.000 . 2 1 . . . -5 V CG2 . 17496 1 61 . 1 1 15 15 VAL N N 15 122.996 0.022 . 1 11 . . . -5 V N . 17496 1 62 . 1 1 16 16 PRO HA H 1 4.437 0.000 . 1 1 . . . -4 P HA . 17496 1 63 . 1 1 16 16 PRO HB2 H 1 1.910 0.000 . 2 1 . . . -4 P HB2 . 17496 1 64 . 1 1 16 16 PRO HB3 H 1 2.305 0.000 . 2 1 . . . -4 P HB3 . 17496 1 65 . 1 1 16 16 PRO HG2 H 1 1.966 0.000 . 2 1 . . . -4 P HG2 . 17496 1 66 . 1 1 16 16 PRO HG3 H 1 2.053 0.000 . 2 1 . . . -4 P HG3 . 17496 1 67 . 1 1 16 16 PRO HD2 H 1 3.670 0.000 . 2 1 . . . -4 P HD2 . 17496 1 68 . 1 1 16 16 PRO HD3 H 1 3.886 0.000 . 2 1 . . . -4 P HD3 . 17496 1 69 . 1 1 16 16 PRO C C 13 176.906 0.000 . 1 1 . . . -4 P C . 17496 1 70 . 1 1 16 16 PRO CA C 13 63.137 0.013 . 1 2 . . . -4 P CA . 17496 1 71 . 1 1 16 16 PRO CB C 13 32.193 0.000 . 1 2 . . . -4 P CB . 17496 1 72 . 1 1 16 16 PRO CG C 13 27.471 0.000 . 1 2 . . . -4 P CG . 17496 1 73 . 1 1 16 16 PRO CD C 13 51.089 0.000 . 1 2 . . . -4 P CD . 17496 1 74 . 1 1 17 17 ARG H H 1 8.547 0.015 . 1 8 . . . -3 R HN . 17496 1 75 . 1 1 17 17 ARG HA H 1 4.333 0.000 . 1 1 . . . -3 R HA . 17496 1 76 . 1 1 17 17 ARG HB2 H 1 1.801 0.000 . 2 1 . . . -3 R HB2 . 17496 1 77 . 1 1 17 17 ARG HB3 H 1 1.871 0.000 . 2 1 . . . -3 R HB3 . 17496 1 78 . 1 1 17 17 ARG HG2 H 1 1.673 0.000 . 2 1 . . . -3 R HG2 . 17496 1 79 . 1 1 17 17 ARG HG3 H 1 1.719 0.000 . 2 1 . . . -3 R HG3 . 17496 1 80 . 1 1 17 17 ARG HD3 H 1 3.193 0.000 . 2 1 . . . -3 R HD3 . 17496 1 81 . 1 1 17 17 ARG C C 13 177.014 0.000 . 1 1 . . . -3 R C . 17496 1 82 . 1 1 17 17 ARG CA C 13 56.409 0.006 . 1 5 . . . -3 R CA . 17496 1 83 . 1 1 17 17 ARG CB C 13 30.931 0.000 . 1 2 . . . -3 R CB . 17496 1 84 . 1 1 17 17 ARG CG C 13 27.151 0.000 . 1 2 . . . -3 R CG . 17496 1 85 . 1 1 17 17 ARG CD C 13 43.423 0.000 . 1 1 . . . -3 R CD . 17496 1 86 . 1 1 17 17 ARG N N 15 122.135 0.013 . 1 7 . . . -3 R N . 17496 1 87 . 1 1 18 18 GLY H H 1 8.550 0.014 . 1 8 . . . -2 G HN . 17496 1 88 . 1 1 18 18 GLY HA3 H 1 4.017 0.009 . 2 2 . . . -2 G HA3 . 17496 1 89 . 1 1 18 18 GLY C C 13 174.210 0.000 . 1 1 . . . -2 G C . 17496 1 90 . 1 1 18 18 GLY CA C 13 45.343 0.005 . 1 4 . . . -2 G CA . 17496 1 91 . 1 1 18 18 GLY N N 15 110.454 0.021 . 1 7 . . . -2 G N . 17496 1 92 . 1 1 19 19 SER H H 1 8.282 0.016 . 1 8 . . . -1 S HN . 17496 1 93 . 1 1 19 19 SER HA H 1 4.561 0.000 . 1 1 . . . -1 S HA . 17496 1 94 . 1 1 19 19 SER HB2 H 1 3.852 0.005 . 2 2 . . . -1 S HB2 . 17496 1 95 . 1 1 19 19 SER HB3 H 1 3.902 0.000 . 2 1 . . . -1 S HB3 . 17496 1 96 . 1 1 19 19 SER CA C 13 58.509 0.061 . 1 2 . . . -1 S CA . 17496 1 97 . 1 1 19 19 SER CB C 13 63.880 0.000 . 1 2 . . . -1 S CB . 17496 1 98 . 1 1 19 19 SER N N 15 115.712 0.021 . 1 7 . . . -1 S N . 17496 1 99 . 1 1 20 20 HIS HA H 1 4.620 0.016 . 1 2 . . . 0 H HA . 17496 1 100 . 1 1 20 20 HIS HB2 H 1 3.085 0.013 . 2 2 . . . 0 H HB2 . 17496 1 101 . 1 1 20 20 HIS HB3 H 1 3.144 0.010 . 2 2 . . . 0 H HB3 . 17496 1 102 . 1 1 20 20 HIS HD2 H 1 7.016 0.018 . 1 4 . . . 0 H HD2 . 17496 1 103 . 1 1 20 20 HIS HE1 H 1 7.885 0.011 . 1 2 . . . 0 H HE1 . 17496 1 104 . 1 1 20 20 HIS C C 13 175.277 0.000 . 1 1 . . . 0 H C . 17496 1 105 . 1 1 20 20 HIS CA C 13 56.455 0.055 . 1 4 . . . 0 H CA . 17496 1 106 . 1 1 20 20 HIS CB C 13 30.377 0.000 . 1 2 . . . 0 H CB . 17496 1 107 . 1 1 20 20 HIS CD2 C 13 119.723 0.031 . 1 3 . . . 0 H CD2 . 17496 1 108 . 1 1 20 20 HIS CE1 C 13 137.185 0.035 . 1 2 . . . 0 H CE1 . 17496 1 109 . 1 1 21 21 MET H H 1 8.246 0.011 . 1 5 . . . 1 M HN . 17496 1 110 . 1 1 21 21 MET HA H 1 4.401 0.014 . 1 6 . . . 1 M HA . 17496 1 111 . 1 1 21 21 MET HB2 H 1 1.889 0.012 . 2 7 . . . 1 M HB2 . 17496 1 112 . 1 1 21 21 MET HB3 H 1 2.000 0.009 . 2 6 . . . 1 M HB3 . 17496 1 113 . 1 1 21 21 MET HG2 H 1 2.336 0.014 . 2 7 . . . 1 M HG2 . 17496 1 114 . 1 1 21 21 MET HG3 H 1 2.423 0.012 . 2 10 . . . 1 M HG3 . 17496 1 115 . 1 1 21 21 MET HE1 H 1 1.980 0.012 . 1 5 . . . 1 M ME . 17496 1 116 . 1 1 21 21 MET HE2 H 1 1.980 0.012 . 1 5 . . . 1 M ME . 17496 1 117 . 1 1 21 21 MET HE3 H 1 1.980 0.012 . 1 5 . . . 1 M ME . 17496 1 118 . 1 1 21 21 MET C C 13 176.180 0.010 . 1 1 . . . 1 M C . 17496 1 119 . 1 1 21 21 MET CA C 13 55.636 0.011 . 1 7 . . . 1 M CA . 17496 1 120 . 1 1 21 21 MET CB C 13 32.644 0.084 . 1 5 . . . 1 M CB . 17496 1 121 . 1 1 21 21 MET CG C 13 31.962 0.074 . 1 10 . . . 1 M CG . 17496 1 122 . 1 1 21 21 MET CE C 13 16.899 0.009 . 1 4 . . . 1 M CE . 17496 1 123 . 1 1 21 21 MET N N 15 121.499 0.037 . 1 5 . . . 1 M N . 17496 1 124 . 1 1 22 22 SER H H 1 8.349 0.014 . 1 11 . . . 2 S HN . 17496 1 125 . 1 1 22 22 SER HA H 1 4.389 0.014 . 1 6 . . . 2 S HA . 17496 1 126 . 1 1 22 22 SER HB2 H 1 3.800 0.003 . 2 3 . . . 2 S HB2 . 17496 1 127 . 1 1 22 22 SER HB3 H 1 3.840 0.021 . 2 4 . . . 2 S HB3 . 17496 1 128 . 1 1 22 22 SER C C 13 174.281 0.010 . 1 1 . . . 2 S C . 17496 1 129 . 1 1 22 22 SER CA C 13 58.507 0.013 . 1 6 . . . 2 S CA . 17496 1 130 . 1 1 22 22 SER CB C 13 63.904 0.023 . 1 4 . . . 2 S CB . 17496 1 131 . 1 1 22 22 SER N N 15 116.603 0.018 . 1 10 . . . 2 S N . 17496 1 132 . 1 1 23 23 ASP H H 1 8.333 0.014 . 1 18 . . . 3 D HN . 17496 1 133 . 1 1 23 23 ASP HA H 1 4.535 0.011 . 1 11 . . . 3 D HA . 17496 1 134 . 1 1 23 23 ASP HB2 H 1 2.626 0.011 . 1 10 . . . 3 D HB2 . 17496 1 135 . 1 1 23 23 ASP HB3 H 1 2.626 0.011 . 1 10 . . . 3 D HB3 . 17496 1 136 . 1 1 23 23 ASP C C 13 175.997 0.010 . 1 1 . . . 3 D C . 17496 1 137 . 1 1 23 23 ASP CA C 13 54.404 0.019 . 1 8 . . . 3 D CA . 17496 1 138 . 1 1 23 23 ASP CB C 13 40.985 0.011 . 1 6 . . . 3 D CB . 17496 1 139 . 1 1 23 23 ASP N N 15 121.908 0.036 . 1 13 . . . 3 D N . 17496 1 140 . 1 1 24 24 GLN H H 1 8.130 0.012 . 1 23 . . . 4 Q HN . 17496 1 141 . 1 1 24 24 GLN HA H 1 4.162 0.010 . 1 16 . . . 4 Q HA . 17496 1 142 . 1 1 24 24 GLN HB2 H 1 1.803 0.012 . 2 16 . . . 4 Q HB2 . 17496 1 143 . 1 1 24 24 GLN HB3 H 1 1.942 0.015 . 2 15 . . . 4 Q HB3 . 17496 1 144 . 1 1 24 24 GLN HG2 H 1 2.177 0.011 . 1 19 . . . 4 Q HG2 . 17496 1 145 . 1 1 24 24 GLN HG3 H 1 2.177 0.011 . 1 19 . . . 4 Q HG3 . 17496 1 146 . 1 1 24 24 GLN HE21 H 1 7.480 0.014 . 2 10 . . . 4 Q HE21 . 17496 1 147 . 1 1 24 24 GLN HE22 H 1 6.766 0.014 . 2 10 . . . 4 Q HE22 . 17496 1 148 . 1 1 24 24 GLN C C 13 175.496 0.010 . 1 1 . . . 4 Q C . 17496 1 149 . 1 1 24 24 GLN CA C 13 55.703 0.015 . 1 9 . . . 4 Q CA . 17496 1 150 . 1 1 24 24 GLN CB C 13 29.181 0.038 . 1 15 . . . 4 Q CB . 17496 1 151 . 1 1 24 24 GLN CG C 13 33.545 0.028 . 1 10 . . . 4 Q CG . 17496 1 152 . 1 1 24 24 GLN N N 15 119.549 0.013 . 1 16 . . . 4 Q N . 17496 1 153 . 1 1 24 24 GLN NE2 N 15 112.826 0.032 . 1 15 . . . 4 Q NE2 . 17496 1 154 . 1 1 25 25 HIS H H 1 8.068 0.018 . 1 8 . . . 5 H HN . 17496 1 155 . 1 1 25 25 HIS HA H 1 4.462 0.023 . 1 12 . . . 5 H HA . 17496 1 156 . 1 1 25 25 HIS HB2 H 1 2.868 0.018 . 2 13 . . . 5 H HB2 . 17496 1 157 . 1 1 25 25 HIS HB3 H 1 2.961 0.016 . 2 9 . . . 5 H HB3 . 17496 1 158 . 1 1 25 25 HIS HD2 H 1 6.949 0.005 . 1 11 . . . 5 H HD2 . 17496 1 159 . 1 1 25 25 HIS C C 13 174.347 0.010 . 1 1 . . . 5 H C . 17496 1 160 . 1 1 25 25 HIS CA C 13 55.771 0.022 . 1 8 . . . 5 H CA . 17496 1 161 . 1 1 25 25 HIS CB C 13 30.058 0.025 . 1 11 . . . 5 H CB . 17496 1 162 . 1 1 25 25 HIS CD2 C 13 120.578 0.037 . 1 5 . . . 5 H CD2 . 17496 1 163 . 1 1 25 25 HIS N N 15 119.279 0.025 . 1 8 . . . 5 H N . 17496 1 164 . 1 1 26 26 ASP H H 1 8.225 0.012 . 1 15 . . . 6 D HN . 17496 1 165 . 1 1 26 26 ASP HA H 1 4.484 0.013 . 1 9 . . . 6 D HA . 17496 1 166 . 1 1 26 26 ASP HB2 H 1 2.413 0.011 . 1 12 . . . 6 D HB2 . 17496 1 167 . 1 1 26 26 ASP HB3 H 1 2.532 0.015 . 1 10 . . . 6 D HB3 . 17496 1 168 . 1 1 26 26 ASP C C 13 175.408 0.010 . 1 1 . . . 6 D C . 17496 1 169 . 1 1 26 26 ASP CA C 13 53.864 0.022 . 1 7 . . . 6 D CA . 17496 1 170 . 1 1 26 26 ASP CB C 13 41.179 0.015 . 1 9 . . . 6 D CB . 17496 1 171 . 1 1 26 26 ASP N N 15 121.163 0.030 . 1 11 . . . 6 D N . 17496 1 172 . 1 1 27 27 GLU H H 1 8.279 0.019 . 1 15 . . . 7 E HN . 17496 1 173 . 1 1 27 27 GLU HA H 1 4.229 0.017 . 1 7 . . . 7 E HA . 17496 1 174 . 1 1 27 27 GLU HB2 H 1 1.794 0.022 . 2 4 . . . 7 E HB2 . 17496 1 175 . 1 1 27 27 GLU HB3 H 1 1.959 0.015 . 2 7 . . . 7 E HB3 . 17496 1 176 . 1 1 27 27 GLU HG2 H 1 2.157 0.020 . 2 2 . . . 7 E HG2 . 17496 1 177 . 1 1 27 27 GLU HG3 H 1 2.345 0.009 . 2 4 . . . 7 E HG3 . 17496 1 178 . 1 1 27 27 GLU C C 13 175.750 0.010 . 1 1 . . . 7 E C . 17496 1 179 . 1 1 27 27 GLU CA C 13 56.226 0.016 . 1 8 . . . 7 E CA . 17496 1 180 . 1 1 27 27 GLU CB C 13 30.039 0.013 . 1 3 . . . 7 E CB . 17496 1 181 . 1 1 27 27 GLU N N 15 122.867 0.019 . 1 12 . . . 7 E N . 17496 1 182 . 1 1 28 28 ARG H H 1 8.283 0.016 . 1 26 . . . 8 R HN . 17496 1 183 . 1 1 28 28 ARG HA H 1 4.219 0.022 . 1 19 . . . 8 R HA . 17496 1 184 . 1 1 28 28 ARG HB2 H 1 1.590 0.025 . 2 12 . . . 8 R HB2 . 17496 1 185 . 1 1 28 28 ARG HB3 H 1 2.080 0.019 . 2 20 . . . 8 R HB3 . 17496 1 186 . 1 1 28 28 ARG HG3 H 1 1.614 0.025 . 2 13 . . . 8 R HG3 . 17496 1 187 . 1 1 28 28 ARG HD2 H 1 2.910 0.023 . 2 18 . . . 8 R HD2 . 17496 1 188 . 1 1 28 28 ARG HD3 H 1 3.144 0.020 . 2 18 . . . 8 R HD3 . 17496 1 189 . 1 1 28 28 ARG HE H 1 6.259 0.039 . 1 37 . . . 8 R HE . 17496 1 190 . 1 1 28 28 ARG HH21 H 1 6.679 0.021 . 2 5 . . . 8 R HH21 . 17496 1 191 . 1 1 28 28 ARG C C 13 177.001 0.010 . 1 1 . . . 8 R C . 17496 1 192 . 1 1 28 28 ARG CA C 13 57.237 0.051 . 1 9 . . . 8 R CA . 17496 1 193 . 1 1 28 28 ARG CB C 13 31.646 0.026 . 1 15 . . . 8 R CB . 17496 1 194 . 1 1 28 28 ARG CG C 13 26.940 0.033 . 1 5 . . . 8 R CG . 17496 1 195 . 1 1 28 28 ARG CD C 13 44.671 0.054 . 1 15 . . . 8 R CD . 17496 1 196 . 1 1 28 28 ARG N N 15 129.980 0.033 . 1 17 . . . 8 R N . 17496 1 197 . 1 1 28 28 ARG NE N 15 79.867 0.054 . 1 22 . . . 8 R NE . 17496 1 198 . 1 1 28 28 ARG NH2 N 15 70.132 0.060 . 2 1 . . . 8 R NH2 . 17496 1 199 . 1 1 29 29 ARG H H 1 9.843 0.016 . 1 34 . . . 9 R HN . 17496 1 200 . 1 1 29 29 ARG HA H 1 4.822 0.016 . 1 29 . . . 9 R HA . 17496 1 201 . 1 1 29 29 ARG HB2 H 1 1.549 0.023 . 2 6 . . . 9 R HB2 . 17496 1 202 . 1 1 29 29 ARG HB3 H 1 2.023 0.022 . 2 9 . . . 9 R HB3 . 17496 1 203 . 1 1 29 29 ARG HG2 H 1 1.784 0.027 . 2 2 . . . 9 R HG2 . 17496 1 204 . 1 1 29 29 ARG HG3 H 1 1.915 0.032 . 2 2 . . . 9 R HG3 . 17496 1 205 . 1 1 29 29 ARG HD2 H 1 2.724 0.020 . 2 16 . . . 9 R HD2 . 17496 1 206 . 1 1 29 29 ARG HD3 H 1 3.102 0.017 . 2 12 . . . 9 R HD3 . 17496 1 207 . 1 1 29 29 ARG HE H 1 8.835 0.026 . 1 38 . . . 9 R HE . 17496 1 208 . 1 1 29 29 ARG HH21 H 1 7.600 0.027 . 2 9 . . . 9 R HH21 . 17496 1 209 . 1 1 29 29 ARG HH22 H 1 7.182 0.036 . 2 10 . . . 9 R HH22 . 17496 1 210 . 1 1 29 29 ARG C C 13 178.851 0.010 . 1 1 . . . 9 R C . 17496 1 211 . 1 1 29 29 ARG CA C 13 56.619 0.002 . 1 2 . . . 9 R CA . 17496 1 212 . 1 1 29 29 ARG CB C 13 30.797 0.017 . 1 5 . . . 9 R CB . 17496 1 213 . 1 1 29 29 ARG CD C 13 44.497 0.129 . 1 12 . . . 9 R CD . 17496 1 214 . 1 1 29 29 ARG N N 15 118.629 0.033 . 1 18 . . . 9 R N . 17496 1 215 . 1 1 29 29 ARG NE N 15 84.915 0.047 . 1 28 . . . 9 R NE . 17496 1 216 . 1 1 29 29 ARG NH2 N 15 73.803 0.079 . 2 10 . . . 9 R NH2 . 17496 1 217 . 1 1 30 30 ARG H H 1 10.063 0.021 . 1 29 . . . 10 R HN . 17496 1 218 . 1 1 30 30 ARG HA H 1 3.833 0.012 . 1 20 . . . 10 R HA . 17496 1 219 . 1 1 30 30 ARG HB2 H 1 1.188 0.022 . 2 12 . . . 10 R HB2 . 17496 1 220 . 1 1 30 30 ARG HB3 H 1 1.334 0.016 . 2 16 . . . 10 R HB3 . 17496 1 221 . 1 1 30 30 ARG HG2 H 1 1.565 0.018 . 2 17 . . . 10 R HG2 . 17496 1 222 . 1 1 30 30 ARG HG3 H 1 1.689 0.014 . 2 16 . . . 10 R HG3 . 17496 1 223 . 1 1 30 30 ARG HD2 H 1 2.888 0.015 . 2 23 . . . 10 R HD2 . 17496 1 224 . 1 1 30 30 ARG HD3 H 1 3.260 0.013 . 2 14 . . . 10 R HD3 . 17496 1 225 . 1 1 30 30 ARG HE H 1 8.164 0.027 . 1 28 . . . 10 R HE . 17496 1 226 . 1 1 30 30 ARG C C 13 174.011 0.060 . 1 1 . . . 10 R C . 17496 1 227 . 1 1 30 30 ARG CA C 13 56.249 0.048 . 1 13 . . . 10 R CA . 17496 1 228 . 1 1 30 30 ARG CB C 13 30.570 0.084 . 1 7 . . . 10 R CB . 17496 1 229 . 1 1 30 30 ARG CG C 13 26.148 0.049 . 1 16 . . . 10 R CG . 17496 1 230 . 1 1 30 30 ARG CD C 13 43.413 0.031 . 1 19 . . . 10 R CD . 17496 1 231 . 1 1 30 30 ARG N N 15 124.671 0.037 . 1 12 . . . 10 R N . 17496 1 232 . 1 1 30 30 ARG NE N 15 86.759 0.044 . 1 16 . . . 10 R NE . 17496 1 233 . 1 1 31 31 PHE H H 1 6.489 0.017 . 1 25 . . . 11 F HN . 17496 1 234 . 1 1 31 31 PHE HD1 H 1 7.282 0.019 . 3 19 . . . 11 F HD1 . 17496 1 235 . 1 1 31 31 PHE HD2 H 1 7.282 0.019 . 3 19 . . . 11 F HD2 . 17496 1 236 . 1 1 31 31 PHE HE1 H 1 7.080 0.005 . 3 23 . . . 11 F HE1 . 17496 1 237 . 1 1 31 31 PHE HE2 H 1 7.080 0.005 . 3 23 . . . 11 F HE2 . 17496 1 238 . 1 1 31 31 PHE HZ H 1 6.823 0.004 . 1 16 . . . 11 F HZ . 17496 1 239 . 1 1 31 31 PHE CA C 13 55.025 0.003 . 1 2 . . . 11 F CA . 17496 1 240 . 1 1 31 31 PHE CD1 C 13 132.572 0.098 . 3 11 . . . 11 F CD1 . 17496 1 241 . 1 1 31 31 PHE CD2 C 13 132.572 0.098 . 3 11 . . . 11 F CD2 . 17496 1 242 . 1 1 31 31 PHE CE1 C 13 131.814 0.059 . 3 10 . . . 11 F CE1 . 17496 1 243 . 1 1 31 31 PHE CE2 C 13 131.814 0.059 . 3 10 . . . 11 F CE2 . 17496 1 244 . 1 1 31 31 PHE CZ C 13 129.790 0.048 . 1 10 . . . 11 F CZ . 17496 1 245 . 1 1 31 31 PHE N N 15 109.724 0.032 . 1 19 . . . 11 F N . 17496 1 246 . 1 1 32 32 HIS HA H 1 4.395 0.040 . 1 1 . . . 12 H HA . 17496 1 247 . 1 1 32 32 HIS HB2 H 1 1.976 0.005 . 2 3 . . . 12 H HB2 . 17496 1 248 . 1 1 32 32 HIS HB3 H 1 2.074 0.007 . 2 2 . . . 12 H HB3 . 17496 1 249 . 1 1 32 32 HIS HD2 H 1 7.329 0.001 . 1 9 . . . 12 H HD2 . 17496 1 250 . 1 1 32 32 HIS HE1 H 1 8.582 0.006 . 1 8 . . . 12 H HE1 . 17496 1 251 . 1 1 32 32 HIS CD2 C 13 120.306 0.037 . 1 6 . . . 12 H CD2 . 17496 1 252 . 1 1 32 32 HIS CE1 C 13 136.453 0.026 . 1 6 . . . 12 H CE1 . 17496 1 253 . 1 1 33 33 ARG HA H 1 4.617 0.012 . 1 3 . . . 13 R HA . 17496 1 254 . 1 1 33 33 ARG HB2 H 1 1.665 0.022 . 2 3 . . . 13 R HB2 . 17496 1 255 . 1 1 33 33 ARG HB3 H 1 1.784 0.012 . 2 7 . . . 13 R HB3 . 17496 1 256 . 1 1 33 33 ARG HG2 H 1 1.425 0.002 . 2 2 . . . 13 R HG2 . 17496 1 257 . 1 1 33 33 ARG HG3 H 1 1.502 0.050 . 2 1 . . . 13 R HG3 . 17496 1 258 . 1 1 33 33 ARG HD2 H 1 2.865 0.030 . 2 21 . . . 13 R HD2 . 17496 1 259 . 1 1 33 33 ARG HD3 H 1 3.111 0.021 . 2 15 . . . 13 R HD3 . 17496 1 260 . 1 1 33 33 ARG HE H 1 7.029 0.021 . 1 5 . . . 13 R HE . 17496 1 261 . 1 1 33 33 ARG HH21 H 1 9.882 0.023 . 2 38 . . . 13 R HH21 . 17496 1 262 . 1 1 33 33 ARG HH22 H 1 7.062 0.025 . 2 21 . . . 13 R HH22 . 17496 1 263 . 1 1 33 33 ARG C C 13 175.465 0.030 . 1 1 . . . 13 R C . 17496 1 264 . 1 1 33 33 ARG CA C 13 55.645 0.015 . 1 3 . . . 13 R CA . 17496 1 265 . 1 1 33 33 ARG CD C 13 44.205 0.026 . 1 10 . . . 13 R CD . 17496 1 266 . 1 1 33 33 ARG NE N 15 85.051 0.030 . 1 4 . . . 13 R NE . 17496 1 267 . 1 1 33 33 ARG NH2 N 15 80.713 0.042 . 2 34 . . . 13 R NH2 . 17496 1 268 . 1 1 34 34 ILE H H 1 9.294 0.014 . 1 24 . . . 14 I HN . 17496 1 269 . 1 1 34 34 ILE HA H 1 4.504 0.014 . 1 14 . . . 14 I HA . 17496 1 270 . 1 1 34 34 ILE HB H 1 1.991 0.011 . 1 15 . . . 14 I HB . 17496 1 271 . 1 1 34 34 ILE HG12 H 1 1.270 0.018 . 2 4 . . . 14 I HG12 . 17496 1 272 . 1 1 34 34 ILE HG13 H 1 1.478 0.011 . 2 3 . . . 14 I HG13 . 17496 1 273 . 1 1 34 34 ILE HG21 H 1 0.893 0.012 . 1 24 . . . 14 I MG . 17496 1 274 . 1 1 34 34 ILE HG22 H 1 0.893 0.012 . 1 24 . . . 14 I MG . 17496 1 275 . 1 1 34 34 ILE HG23 H 1 0.893 0.012 . 1 24 . . . 14 I MG . 17496 1 276 . 1 1 34 34 ILE HD11 H 1 0.755 0.013 . 1 17 . . . 14 I MD . 17496 1 277 . 1 1 34 34 ILE HD12 H 1 0.755 0.013 . 1 17 . . . 14 I MD . 17496 1 278 . 1 1 34 34 ILE HD13 H 1 0.755 0.013 . 1 17 . . . 14 I MD . 17496 1 279 . 1 1 34 34 ILE C C 13 175.086 0.010 . 1 1 . . . 14 I C . 17496 1 280 . 1 1 34 34 ILE CA C 13 58.722 0.023 . 1 11 . . . 14 I CA . 17496 1 281 . 1 1 34 34 ILE CB C 13 39.711 0.023 . 1 9 . . . 14 I CB . 17496 1 282 . 1 1 34 34 ILE CG1 C 13 27.502 0.010 . 1 2 . . . 14 I CG1 . 17496 1 283 . 1 1 34 34 ILE CG2 C 13 18.209 0.004 . 1 8 . . . 14 I CG2 . 17496 1 284 . 1 1 34 34 ILE CD1 C 13 13.466 0.020 . 1 5 . . . 14 I CD1 . 17496 1 285 . 1 1 34 34 ILE N N 15 122.589 0.049 . 1 19 . . . 14 I N . 17496 1 286 . 1 1 35 35 ALA H H 1 8.716 0.015 . 1 20 . . . 15 A HN . 17496 1 287 . 1 1 35 35 ALA HA H 1 4.670 0.012 . 1 15 . . . 15 A HA . 17496 1 288 . 1 1 35 35 ALA HB1 H 1 1.478 0.012 . 1 19 . . . 15 A MB . 17496 1 289 . 1 1 35 35 ALA HB2 H 1 1.478 0.012 . 1 19 . . . 15 A MB . 17496 1 290 . 1 1 35 35 ALA HB3 H 1 1.478 0.012 . 1 19 . . . 15 A MB . 17496 1 291 . 1 1 35 35 ALA C C 13 176.936 0.010 . 1 1 . . . 15 A C . 17496 1 292 . 1 1 35 35 ALA CA C 13 52.680 0.025 . 1 11 . . . 15 A CA . 17496 1 293 . 1 1 35 35 ALA CB C 13 18.779 0.021 . 1 10 . . . 15 A CB . 17496 1 294 . 1 1 35 35 ALA N N 15 129.622 0.020 . 1 14 . . . 15 A N . 17496 1 295 . 1 1 36 36 PHE H H 1 7.817 0.012 . 1 27 . . . 16 F HN . 17496 1 296 . 1 1 36 36 PHE HA H 1 4.420 0.011 . 1 16 . . . 16 F HA . 17496 1 297 . 1 1 36 36 PHE HB2 H 1 2.702 0.011 . 2 15 . . . 16 F HB2 . 17496 1 298 . 1 1 36 36 PHE HB3 H 1 2.908 0.011 . 2 14 . . . 16 F HB3 . 17496 1 299 . 1 1 36 36 PHE HD1 H 1 7.043 0.007 . 3 37 . . . 16 F HD1 . 17496 1 300 . 1 1 36 36 PHE HD2 H 1 7.043 0.007 . 3 37 . . . 16 F HD2 . 17496 1 301 . 1 1 36 36 PHE HE1 H 1 7.208 0.006 . 3 21 . . . 16 F HE1 . 17496 1 302 . 1 1 36 36 PHE HE2 H 1 7.208 0.006 . 3 21 . . . 16 F HE2 . 17496 1 303 . 1 1 36 36 PHE HZ H 1 7.218 0.007 . 1 11 . . . 16 F HZ . 17496 1 304 . 1 1 36 36 PHE C C 13 172.116 0.010 . 1 1 . . . 16 F C . 17496 1 305 . 1 1 36 36 PHE CA C 13 58.531 0.021 . 1 9 . . . 16 F CA . 17496 1 306 . 1 1 36 36 PHE CB C 13 42.860 0.021 . 1 16 . . . 16 F CB . 17496 1 307 . 1 1 36 36 PHE CD1 C 13 131.273 0.083 . 3 23 . . . 16 F CD1 . 17496 1 308 . 1 1 36 36 PHE CD2 C 13 131.273 0.083 . 3 23 . . . 16 F CD2 . 17496 1 309 . 1 1 36 36 PHE CE1 C 13 131.379 0.024 . 3 15 . . . 16 F CE1 . 17496 1 310 . 1 1 36 36 PHE CE2 C 13 131.379 0.024 . 3 15 . . . 16 F CE2 . 17496 1 311 . 1 1 36 36 PHE CZ C 13 129.814 0.045 . 1 10 . . . 16 F CZ . 17496 1 312 . 1 1 36 36 PHE N N 15 124.816 0.023 . 1 16 . . . 16 F N . 17496 1 313 . 1 1 37 37 ASP H H 1 7.371 0.014 . 1 24 . . . 17 D HN . 17496 1 314 . 1 1 37 37 ASP HA H 1 5.074 0.014 . 1 13 . . . 17 D HA . 17496 1 315 . 1 1 37 37 ASP HB2 H 1 2.505 0.012 . 1 9 . . . 17 D HB2 . 17496 1 316 . 1 1 37 37 ASP HB3 H 1 2.505 0.012 . 1 9 . . . 17 D HB3 . 17496 1 317 . 1 1 37 37 ASP C C 13 174.936 0.010 . 1 1 . . . 17 D C . 17496 1 318 . 1 1 37 37 ASP CA C 13 52.936 0.011 . 1 9 . . . 17 D CA . 17496 1 319 . 1 1 37 37 ASP CB C 13 42.014 0.006 . 1 6 . . . 17 D CB . 17496 1 320 . 1 1 37 37 ASP N N 15 121.958 0.026 . 1 15 . . . 17 D N . 17496 1 321 . 1 1 38 38 ALA H H 1 7.149 0.016 . 1 24 . . . 18 A HN . 17496 1 322 . 1 1 38 38 ALA HA H 1 4.426 0.013 . 1 12 . . . 18 A HA . 17496 1 323 . 1 1 38 38 ALA HB1 H 1 1.325 0.009 . 1 29 . . . 18 A MB . 17496 1 324 . 1 1 38 38 ALA HB2 H 1 1.325 0.009 . 1 29 . . . 18 A MB . 17496 1 325 . 1 1 38 38 ALA HB3 H 1 1.325 0.009 . 1 29 . . . 18 A MB . 17496 1 326 . 1 1 38 38 ALA C C 13 176.357 0.010 . 1 1 . . . 18 A C . 17496 1 327 . 1 1 38 38 ALA CA C 13 51.898 0.023 . 1 8 . . . 18 A CA . 17496 1 328 . 1 1 38 38 ALA CB C 13 21.846 0.011 . 1 15 . . . 18 A CB . 17496 1 329 . 1 1 38 38 ALA N N 15 122.925 0.039 . 1 16 . . . 18 A N . 17496 1 330 . 1 1 39 39 ASP H H 1 8.614 0.013 . 1 22 . . . 19 D HN . 17496 1 331 . 1 1 39 39 ASP HA H 1 4.922 0.014 . 1 10 . . . 19 D HA . 17496 1 332 . 1 1 39 39 ASP HB2 H 1 2.705 0.011 . 1 10 . . . 19 D HB2 . 17496 1 333 . 1 1 39 39 ASP HB3 H 1 2.853 0.014 . 1 13 . . . 19 D HB3 . 17496 1 334 . 1 1 39 39 ASP C C 13 175.938 0.010 . 1 1 . . . 19 D C . 17496 1 335 . 1 1 39 39 ASP CA C 13 55.501 0.030 . 1 8 . . . 19 D CA . 17496 1 336 . 1 1 39 39 ASP CB C 13 41.185 0.031 . 1 11 . . . 19 D CB . 17496 1 337 . 1 1 39 39 ASP N N 15 123.257 0.015 . 1 14 . . . 19 D N . 17496 1 338 . 1 1 40 40 SER H H 1 8.841 0.012 . 1 23 . . . 20 S HN . 17496 1 339 . 1 1 40 40 SER HA H 1 5.565 0.007 . 1 28 . . . 20 S HA . 17496 1 340 . 1 1 40 40 SER HB2 H 1 3.054 0.003 . 2 3 . . . 20 S HB2 . 17496 1 341 . 1 1 40 40 SER HB3 H 1 3.620 0.012 . 2 23 . . . 20 S HB3 . 17496 1 342 . 1 1 40 40 SER C C 13 172.789 0.010 . 1 1 . . . 20 S C . 17496 1 343 . 1 1 40 40 SER CA C 13 58.208 0.036 . 1 23 . . . 20 S CA . 17496 1 344 . 1 1 40 40 SER CB C 13 67.691 0.021 . 1 11 . . . 20 S CB . 17496 1 345 . 1 1 40 40 SER N N 15 117.430 0.023 . 1 14 . . . 20 S N . 17496 1 346 . 1 1 41 41 GLU H H 1 8.983 0.011 . 1 31 . . . 21 E HN . 17496 1 347 . 1 1 41 41 GLU HA H 1 5.493 0.009 . 1 29 . . . 21 E HA . 17496 1 348 . 1 1 41 41 GLU HB2 H 1 2.081 0.012 . 2 14 . . . 21 E HB2 . 17496 1 349 . 1 1 41 41 GLU HB3 H 1 2.123 0.020 . 2 3 . . . 21 E HB3 . 17496 1 350 . 1 1 41 41 GLU HG3 H 1 2.332 0.011 . 2 13 . . . 21 E HG3 . 17496 1 351 . 1 1 41 41 GLU C C 13 174.444 0.010 . 1 1 . . . 21 E C . 17496 1 352 . 1 1 41 41 GLU CA C 13 54.731 0.028 . 1 23 . . . 21 E CA . 17496 1 353 . 1 1 41 41 GLU CB C 13 34.693 0.028 . 1 7 . . . 21 E CB . 17496 1 354 . 1 1 41 41 GLU CG C 13 36.976 0.014 . 1 5 . . . 21 E CG . 17496 1 355 . 1 1 41 41 GLU N N 15 121.804 0.030 . 1 20 . . . 21 E N . 17496 1 356 . 1 1 42 42 ILE H H 1 9.108 0.012 . 1 35 . . . 22 I HN . 17496 1 357 . 1 1 42 42 ILE HA H 1 5.290 0.012 . 1 14 . . . 22 I HA . 17496 1 358 . 1 1 42 42 ILE HB H 1 1.963 0.010 . 1 19 . . . 22 I HB . 17496 1 359 . 1 1 42 42 ILE HG12 H 1 1.134 0.010 . 2 19 . . . 22 I HG12 . 17496 1 360 . 1 1 42 42 ILE HG13 H 1 1.349 0.010 . 2 13 . . . 22 I HG13 . 17496 1 361 . 1 1 42 42 ILE HG21 H 1 0.930 0.010 . 1 26 . . . 22 I MG . 17496 1 362 . 1 1 42 42 ILE HG22 H 1 0.930 0.010 . 1 26 . . . 22 I MG . 17496 1 363 . 1 1 42 42 ILE HG23 H 1 0.930 0.010 . 1 26 . . . 22 I MG . 17496 1 364 . 1 1 42 42 ILE HD11 H 1 0.196 0.010 . 1 27 . . . 22 I MD . 17496 1 365 . 1 1 42 42 ILE HD12 H 1 0.196 0.010 . 1 27 . . . 22 I MD . 17496 1 366 . 1 1 42 42 ILE HD13 H 1 0.196 0.010 . 1 27 . . . 22 I MD . 17496 1 367 . 1 1 42 42 ILE C C 13 174.406 0.010 . 1 1 . . . 22 I C . 17496 1 368 . 1 1 42 42 ILE CA C 13 58.665 0.017 . 1 7 . . . 22 I CA . 17496 1 369 . 1 1 42 42 ILE CB C 13 40.356 0.018 . 1 8 . . . 22 I CB . 17496 1 370 . 1 1 42 42 ILE CG1 C 13 27.569 0.021 . 1 15 . . . 22 I CG1 . 17496 1 371 . 1 1 42 42 ILE CG2 C 13 18.784 0.011 . 1 8 . . . 22 I CG2 . 17496 1 372 . 1 1 42 42 ILE CD1 C 13 12.204 0.001 . 1 10 . . . 22 I CD1 . 17496 1 373 . 1 1 42 42 ILE N N 15 120.297 0.041 . 1 22 . . . 22 I N . 17496 1 374 . 1 1 43 43 LEU H H 1 9.796 0.013 . 1 29 . . . 23 L HN . 17496 1 375 . 1 1 43 43 LEU HA H 1 5.568 0.011 . 1 37 . . . 23 L HA . 17496 1 376 . 1 1 43 43 LEU HB2 H 1 1.668 0.020 . 2 6 . . . 23 L HB2 . 17496 1 377 . 1 1 43 43 LEU HB3 H 1 1.876 0.011 . 2 17 . . . 23 L HB3 . 17496 1 378 . 1 1 43 43 LEU HG H 1 1.653 0.012 . 1 8 . . . 23 L HG . 17496 1 379 . 1 1 43 43 LEU HD11 H 1 0.817 0.012 . 2 17 . . . 23 L MD1 . 17496 1 380 . 1 1 43 43 LEU HD12 H 1 0.817 0.012 . 2 17 . . . 23 L MD1 . 17496 1 381 . 1 1 43 43 LEU HD13 H 1 0.817 0.012 . 2 17 . . . 23 L MD1 . 17496 1 382 . 1 1 43 43 LEU HD21 H 1 0.825 0.008 . 2 21 . . . 23 L MD2 . 17496 1 383 . 1 1 43 43 LEU HD22 H 1 0.825 0.008 . 2 21 . . . 23 L MD2 . 17496 1 384 . 1 1 43 43 LEU HD23 H 1 0.825 0.008 . 2 21 . . . 23 L MD2 . 17496 1 385 . 1 1 43 43 LEU C C 13 177.033 0.010 . 1 1 . . . 23 L C . 17496 1 386 . 1 1 43 43 LEU CA C 13 54.850 0.049 . 1 24 . . . 23 L CA . 17496 1 387 . 1 1 43 43 LEU CB C 13 45.330 0.010 . 1 7 . . . 23 L CB . 17496 1 388 . 1 1 43 43 LEU CG C 13 29.130 0.009 . 1 6 . . . 23 L CG . 17496 1 389 . 1 1 43 43 LEU CD1 C 13 25.071 0.006 . 2 12 . . . 23 L CD1 . 17496 1 390 . 1 1 43 43 LEU CD2 C 13 25.849 0.010 . 2 15 . . . 23 L CD2 . 17496 1 391 . 1 1 43 43 LEU N N 15 125.819 0.020 . 1 19 . . . 23 L N . 17496 1 392 . 1 1 44 44 GLN H H 1 8.526 0.012 . 1 27 . . . 24 Q HN . 17496 1 393 . 1 1 44 44 GLN HA H 1 4.462 0.013 . 1 6 . . . 24 Q HA . 17496 1 394 . 1 1 44 44 GLN HB2 H 1 1.811 0.040 . 2 1 . . . 24 Q HB2 . 17496 1 395 . 1 1 44 44 GLN HB3 H 1 2.292 0.012 . 2 8 . . . 24 Q HB3 . 17496 1 396 . 1 1 44 44 GLN HG2 H 1 1.795 0.017 . 2 5 . . . 24 Q HG2 . 17496 1 397 . 1 1 44 44 GLN HG3 H 1 2.160 0.013 . 2 7 . . . 24 Q HG3 . 17496 1 398 . 1 1 44 44 GLN HE21 H 1 6.494 0.013 . 2 20 . . . 24 Q HE21 . 17496 1 399 . 1 1 44 44 GLN HE22 H 1 5.696 0.014 . 2 17 . . . 24 Q HE22 . 17496 1 400 . 1 1 44 44 GLN C C 13 175.636 0.010 . 1 1 . . . 24 Q C . 17496 1 401 . 1 1 44 44 GLN CA C 13 57.018 0.016 . 1 5 . . . 24 Q CA . 17496 1 402 . 1 1 44 44 GLN CB C 13 32.616 0.010 . 1 1 . . . 24 Q CB . 17496 1 403 . 1 1 44 44 GLN CG C 13 34.317 0.031 . 1 5 . . . 24 Q CG . 17496 1 404 . 1 1 44 44 GLN N N 15 121.030 0.031 . 1 17 . . . 24 Q N . 17496 1 405 . 1 1 44 44 GLN NE2 N 15 117.328 0.030 . 1 25 . . . 24 Q NE2 . 17496 1 406 . 1 1 45 45 GLY H H 1 9.395 0.016 . 1 10 . . . 25 G HN . 17496 1 407 . 1 1 45 45 GLY HA2 H 1 3.686 0.015 . 2 10 . . . 25 G HA2 . 17496 1 408 . 1 1 45 45 GLY HA3 H 1 3.975 0.016 . 2 11 . . . 25 G HA3 . 17496 1 409 . 1 1 45 45 GLY C C 13 174.941 0.010 . 1 1 . . . 25 G C . 17496 1 410 . 1 1 45 45 GLY CA C 13 47.283 0.030 . 1 10 . . . 25 G CA . 17496 1 411 . 1 1 45 45 GLY N N 15 120.628 0.013 . 1 8 . . . 25 G N . 17496 1 412 . 1 1 46 46 GLU H H 1 9.239 0.014 . 1 12 . . . 26 E HN . 17496 1 413 . 1 1 46 46 GLU HA H 1 4.284 0.011 . 1 14 . . . 26 E HA . 17496 1 414 . 1 1 46 46 GLU HB2 H 1 1.878 0.011 . 1 11 . . . 26 E HB2 . 17496 1 415 . 1 1 46 46 GLU HB3 H 1 2.180 0.014 . 1 5 . . . 26 E HB3 . 17496 1 416 . 1 1 46 46 GLU HG2 H 1 2.205 0.012 . 2 7 . . . 26 E HG2 . 17496 1 417 . 1 1 46 46 GLU HG3 H 1 2.265 0.011 . 2 11 . . . 26 E HG3 . 17496 1 418 . 1 1 46 46 GLU C C 13 176.228 0.010 . 1 1 . . . 26 E C . 17496 1 419 . 1 1 46 46 GLU CA C 13 56.536 0.050 . 1 10 . . . 26 E CA . 17496 1 420 . 1 1 46 46 GLU CB C 13 29.636 0.007 . 1 8 . . . 26 E CB . 17496 1 421 . 1 1 46 46 GLU CG C 13 36.353 0.088 . 1 11 . . . 26 E CG . 17496 1 422 . 1 1 46 46 GLU N N 15 126.987 0.020 . 1 10 . . . 26 E N . 17496 1 423 . 1 1 47 47 ARG H H 1 7.948 0.012 . 1 31 . . . 27 R HN . 17496 1 424 . 1 1 47 47 ARG HA H 1 4.104 0.010 . 1 19 . . . 27 R HA . 17496 1 425 . 1 1 47 47 ARG HB2 H 1 1.609 0.012 . 1 17 . . . 27 R HB2 . 17496 1 426 . 1 1 47 47 ARG HB3 H 1 0.737 0.010 . 1 14 . . . 27 R HB3 . 17496 1 427 . 1 1 47 47 ARG HG2 H 1 1.337 0.009 . 2 18 . . . 27 R HG2 . 17496 1 428 . 1 1 47 47 ARG HG3 H 1 1.479 0.017 . 2 12 . . . 27 R HG3 . 17496 1 429 . 1 1 47 47 ARG HD2 H 1 3.079 0.012 . 2 18 . . . 27 R HD2 . 17496 1 430 . 1 1 47 47 ARG HD3 H 1 3.129 0.012 . 2 13 . . . 27 R HD3 . 17496 1 431 . 1 1 47 47 ARG HE H 1 7.049 0.016 . 1 6 . . . 27 R HE . 17496 1 432 . 1 1 47 47 ARG C C 13 174.733 0.010 . 1 1 . . . 27 R C . 17496 1 433 . 1 1 47 47 ARG CA C 13 55.218 0.016 . 1 12 . . . 27 R CA . 17496 1 434 . 1 1 47 47 ARG CB C 13 31.651 0.007 . 1 12 . . . 27 R CB . 17496 1 435 . 1 1 47 47 ARG CG C 13 27.251 0.054 . 1 15 . . . 27 R CG . 17496 1 436 . 1 1 47 47 ARG CD C 13 42.833 0.022 . 1 17 . . . 27 R CD . 17496 1 437 . 1 1 47 47 ARG N N 15 120.585 0.022 . 1 20 . . . 27 R N . 17496 1 438 . 1 1 47 47 ARG NE N 15 79.518 0.014 . 1 5 . . . 27 R NE . 17496 1 439 . 1 1 48 48 ARG H H 1 7.598 0.014 . 1 26 . . . 28 R HN . 17496 1 440 . 1 1 48 48 ARG HA H 1 5.056 0.011 . 1 17 . . . 28 R HA . 17496 1 441 . 1 1 48 48 ARG HB2 H 1 1.587 0.013 . 1 20 . . . 28 R HB2 . 17496 1 442 . 1 1 48 48 ARG HB3 H 1 1.587 0.013 . 1 20 . . . 28 R HB3 . 17496 1 443 . 1 1 48 48 ARG HG2 H 1 1.318 0.010 . 2 12 . . . 28 R HG2 . 17496 1 444 . 1 1 48 48 ARG HG3 H 1 1.391 0.010 . 2 11 . . . 28 R HG3 . 17496 1 445 . 1 1 48 48 ARG HD3 H 1 3.056 0.013 . 2 14 . . . 28 R HD3 . 17496 1 446 . 1 1 48 48 ARG HE H 1 7.648 0.021 . 1 13 . . . 28 R HE . 17496 1 447 . 1 1 48 48 ARG C C 13 174.351 0.010 . 1 1 . . . 28 R C . 17496 1 448 . 1 1 48 48 ARG CA C 13 54.581 0.011 . 1 8 . . . 28 R CA . 17496 1 449 . 1 1 48 48 ARG CB C 13 33.836 0.009 . 1 11 . . . 28 R CB . 17496 1 450 . 1 1 48 48 ARG CG C 13 26.622 0.016 . 1 11 . . . 28 R CG . 17496 1 451 . 1 1 48 48 ARG CD C 13 43.615 0.009 . 1 7 . . . 28 R CD . 17496 1 452 . 1 1 48 48 ARG N N 15 120.942 0.017 . 1 14 . . . 28 R N . 17496 1 453 . 1 1 48 48 ARG NE N 15 84.585 0.059 . 1 10 . . . 28 R NE . 17496 1 454 . 1 1 49 49 TRP H H 1 9.790 0.011 . 1 28 . . . 29 W HN . 17496 1 455 . 1 1 49 49 TRP HA H 1 5.027 0.013 . 1 12 . . . 29 W HA . 17496 1 456 . 1 1 49 49 TRP HB3 H 1 3.140 0.011 . 2 19 . . . 29 W HB3 . 17496 1 457 . 1 1 49 49 TRP HD1 H 1 7.530 0.012 . 1 22 . . . 29 W HD1 . 17496 1 458 . 1 1 49 49 TRP HE1 H 1 9.690 0.017 . 1 13 . . . 29 W HE1 . 17496 1 459 . 1 1 49 49 TRP HE3 H 1 7.848 0.008 . 1 21 . . . 29 W HE3 . 17496 1 460 . 1 1 49 49 TRP HZ2 H 1 7.273 0.008 . 1 23 . . . 29 W HZ2 . 17496 1 461 . 1 1 49 49 TRP HZ3 H 1 6.945 0.006 . 1 27 . . . 29 W HZ3 . 17496 1 462 . 1 1 49 49 TRP HH2 H 1 6.918 0.009 . 1 22 . . . 29 W HH2 . 17496 1 463 . 1 1 49 49 TRP C C 13 175.274 0.010 . 1 1 . . . 29 W C . 17496 1 464 . 1 1 49 49 TRP CA C 13 58.126 0.012 . 1 8 . . . 29 W CA . 17496 1 465 . 1 1 49 49 TRP CB C 13 32.599 0.016 . 1 10 . . . 29 W CB . 17496 1 466 . 1 1 49 49 TRP CD1 C 13 127.396 0.082 . 1 15 . . . 29 W CD1 . 17496 1 467 . 1 1 49 49 TRP CE3 C 13 122.151 0.040 . 1 13 . . . 29 W CE3 . 17496 1 468 . 1 1 49 49 TRP CZ2 C 13 113.837 0.069 . 1 13 . . . 29 W CZ2 . 17496 1 469 . 1 1 49 49 TRP CZ3 C 13 120.671 0.097 . 1 24 . . . 29 W CZ3 . 17496 1 470 . 1 1 49 49 TRP CH2 C 13 123.980 0.041 . 1 12 . . . 29 W CH2 . 17496 1 471 . 1 1 49 49 TRP N N 15 123.484 0.051 . 1 18 . . . 29 W N . 17496 1 472 . 1 1 49 49 TRP NE1 N 15 128.405 0.045 . 1 7 . . . 29 W NE1 . 17496 1 473 . 1 1 50 50 GLU H H 1 8.876 0.012 . 1 27 . . . 30 E HN . 17496 1 474 . 1 1 50 50 GLU HA H 1 4.772 0.012 . 1 14 . . . 30 E HA . 17496 1 475 . 1 1 50 50 GLU HB2 H 1 2.088 0.014 . 2 11 . . . 30 E HB2 . 17496 1 476 . 1 1 50 50 GLU HB3 H 1 2.166 0.016 . 2 7 . . . 30 E HB3 . 17496 1 477 . 1 1 50 50 GLU HG2 H 1 2.328 0.014 . 2 8 . . . 30 E HG2 . 17496 1 478 . 1 1 50 50 GLU HG3 H 1 2.456 0.011 . 2 12 . . . 30 E HG3 . 17496 1 479 . 1 1 50 50 GLU C C 13 176.655 0.010 . 1 1 . . . 30 E C . 17496 1 480 . 1 1 50 50 GLU CA C 13 56.860 0.029 . 1 6 . . . 30 E CA . 17496 1 481 . 1 1 50 50 GLU CB C 13 30.013 0.040 . 1 12 . . . 30 E CB . 17496 1 482 . 1 1 50 50 GLU CG C 13 36.590 0.020 . 1 11 . . . 30 E CG . 17496 1 483 . 1 1 50 50 GLU N N 15 124.837 0.026 . 1 18 . . . 30 E N . 17496 1 484 . 1 1 51 51 VAL H H 1 8.269 0.012 . 1 29 . . . 31 V HN . 17496 1 485 . 1 1 51 51 VAL HA H 1 5.000 0.011 . 1 13 . . . 31 V HA . 17496 1 486 . 1 1 51 51 VAL HB H 1 2.107 0.011 . 1 12 . . . 31 V HB . 17496 1 487 . 1 1 51 51 VAL HG11 H 1 0.731 0.010 . 1 27 . . . 31 V MG1 . 17496 1 488 . 1 1 51 51 VAL HG12 H 1 0.731 0.010 . 1 27 . . . 31 V MG1 . 17496 1 489 . 1 1 51 51 VAL HG13 H 1 0.731 0.010 . 1 27 . . . 31 V MG1 . 17496 1 490 . 1 1 51 51 VAL HG21 H 1 0.513 0.011 . 1 21 . . . 31 V MG2 . 17496 1 491 . 1 1 51 51 VAL HG22 H 1 0.513 0.011 . 1 21 . . . 31 V MG2 . 17496 1 492 . 1 1 51 51 VAL HG23 H 1 0.513 0.011 . 1 21 . . . 31 V MG2 . 17496 1 493 . 1 1 51 51 VAL C C 13 174.004 0.010 . 1 1 . . . 31 V C . 17496 1 494 . 1 1 51 51 VAL CA C 13 58.357 0.014 . 1 9 . . . 31 V CA . 17496 1 495 . 1 1 51 51 VAL CB C 13 36.610 0.007 . 1 6 . . . 31 V CB . 17496 1 496 . 1 1 51 51 VAL CG1 C 13 22.204 0.023 . 1 9 . . . 31 V CG1 . 17496 1 497 . 1 1 51 51 VAL CG2 C 13 18.711 0.038 . 1 5 . . . 31 V CG2 . 17496 1 498 . 1 1 51 51 VAL N N 15 115.033 0.027 . 1 16 . . . 31 V N . 17496 1 499 . 1 1 52 52 LEU H H 1 8.813 0.011 . 1 23 . . . 32 L HN . 17496 1 500 . 1 1 52 52 LEU HA H 1 4.649 0.013 . 1 10 . . . 32 L HA . 17496 1 501 . 1 1 52 52 LEU HB3 H 1 1.466 0.011 . 2 19 . . . 32 L HB3 . 17496 1 502 . 1 1 52 52 LEU HG H 1 1.384 0.011 . 1 10 . . . 32 L HG . 17496 1 503 . 1 1 52 52 LEU HD11 H 1 0.900 0.011 . 2 13 . . . 32 L MD1 . 17496 1 504 . 1 1 52 52 LEU HD12 H 1 0.900 0.011 . 2 13 . . . 32 L MD1 . 17496 1 505 . 1 1 52 52 LEU HD13 H 1 0.900 0.011 . 2 13 . . . 32 L MD1 . 17496 1 506 . 1 1 52 52 LEU HD21 H 1 0.822 0.010 . 2 13 . . . 32 L MD2 . 17496 1 507 . 1 1 52 52 LEU HD22 H 1 0.822 0.010 . 2 13 . . . 32 L MD2 . 17496 1 508 . 1 1 52 52 LEU HD23 H 1 0.822 0.010 . 2 13 . . . 32 L MD2 . 17496 1 509 . 1 1 52 52 LEU C C 13 175.725 0.010 . 1 1 . . . 32 L C . 17496 1 510 . 1 1 52 52 LEU CA C 13 53.548 0.011 . 1 7 . . . 32 L CA . 17496 1 511 . 1 1 52 52 LEU CB C 13 42.398 0.018 . 1 9 . . . 32 L CB . 17496 1 512 . 1 1 52 52 LEU CG C 13 26.813 0.023 . 1 6 . . . 32 L CG . 17496 1 513 . 1 1 52 52 LEU CD1 C 13 24.298 0.039 . 2 6 . . . 32 L CD1 . 17496 1 514 . 1 1 52 52 LEU CD2 C 13 24.647 0.033 . 2 6 . . . 32 L CD2 . 17496 1 515 . 1 1 52 52 LEU N N 15 123.593 0.013 . 1 13 . . . 32 L N . 17496 1 516 . 1 1 53 53 LEU H H 1 8.905 0.014 . 1 24 . . . 33 L HN . 17496 1 517 . 1 1 53 53 LEU HA H 1 4.409 0.011 . 1 18 . . . 33 L HA . 17496 1 518 . 1 1 53 53 LEU HB2 H 1 1.529 0.010 . 2 13 . . . 33 L HB2 . 17496 1 519 . 1 1 53 53 LEU HB3 H 1 1.918 0.014 . 2 17 . . . 33 L HB3 . 17496 1 520 . 1 1 53 53 LEU HG H 1 1.758 0.013 . 1 10 . . . 33 L HG . 17496 1 521 . 1 1 53 53 LEU HD11 H 1 0.956 0.016 . 2 22 . . . 33 L MD1 . 17496 1 522 . 1 1 53 53 LEU HD12 H 1 0.956 0.016 . 2 22 . . . 33 L MD1 . 17496 1 523 . 1 1 53 53 LEU HD13 H 1 0.956 0.016 . 2 22 . . . 33 L MD1 . 17496 1 524 . 1 1 53 53 LEU HD21 H 1 0.778 0.010 . 2 25 . . . 33 L MD2 . 17496 1 525 . 1 1 53 53 LEU HD22 H 1 0.778 0.010 . 2 25 . . . 33 L MD2 . 17496 1 526 . 1 1 53 53 LEU HD23 H 1 0.778 0.010 . 2 25 . . . 33 L MD2 . 17496 1 527 . 1 1 53 53 LEU C C 13 175.625 0.010 . 1 1 . . . 33 L C . 17496 1 528 . 1 1 53 53 LEU CA C 13 55.467 0.016 . 1 8 . . . 33 L CA . 17496 1 529 . 1 1 53 53 LEU CB C 13 43.950 0.010 . 1 16 . . . 33 L CB . 17496 1 530 . 1 1 53 53 LEU CG C 13 26.994 0.034 . 1 4 . . . 33 L CG . 17496 1 531 . 1 1 53 53 LEU CD1 C 13 24.855 0.024 . 2 4 . . . 33 L CD1 . 17496 1 532 . 1 1 53 53 LEU CD2 C 13 27.265 0.016 . 2 12 . . . 33 L CD2 . 17496 1 533 . 1 1 53 53 LEU N N 15 128.450 0.030 . 1 14 . . . 33 L N . 17496 1 534 . 1 1 54 54 HIS H H 1 9.250 0.013 . 1 24 . . . 34 H HN . 17496 1 535 . 1 1 54 54 HIS HA H 1 5.076 0.012 . 1 9 . . . 34 H HA . 17496 1 536 . 1 1 54 54 HIS HB2 H 1 2.685 0.012 . 2 11 . . . 34 H HB2 . 17496 1 537 . 1 1 54 54 HIS HB3 H 1 3.205 0.014 . 2 13 . . . 34 H HB3 . 17496 1 538 . 1 1 54 54 HIS HD2 H 1 6.730 0.004 . 1 26 . . . 34 H HD2 . 17496 1 539 . 1 1 54 54 HIS HE1 H 1 8.066 0.002 . 1 7 . . . 34 H HE1 . 17496 1 540 . 1 1 54 54 HIS C C 13 176.840 0.010 . 1 1 . . . 34 H C . 17496 1 541 . 1 1 54 54 HIS CA C 13 56.823 0.026 . 1 7 . . . 34 H CA . 17496 1 542 . 1 1 54 54 HIS CB C 13 32.186 0.015 . 1 9 . . . 34 H CB . 17496 1 543 . 1 1 54 54 HIS CD2 C 13 119.236 0.061 . 1 21 . . . 34 H CD2 . 17496 1 544 . 1 1 54 54 HIS CE1 C 13 137.893 0.019 . 1 7 . . . 34 H CE1 . 17496 1 545 . 1 1 54 54 HIS N N 15 119.914 0.042 . 1 18 . . . 34 H N . 17496 1 546 . 1 1 55 55 ASP H H 1 8.275 0.015 . 1 25 . . . 35 D HN . 17496 1 547 . 1 1 55 55 ASP HA H 1 5.272 0.014 . 1 17 . . . 35 D HA . 17496 1 548 . 1 1 55 55 ASP HB2 H 1 2.844 0.014 . 1 8 . . . 35 D HB2 . 17496 1 549 . 1 1 55 55 ASP HB3 H 1 2.691 0.011 . 1 10 . . . 35 D HB3 . 17496 1 550 . 1 1 55 55 ASP C C 13 173.109 0.010 . 1 1 . . . 35 D C . 17496 1 551 . 1 1 55 55 ASP CA C 13 54.445 0.018 . 1 10 . . . 35 D CA . 17496 1 552 . 1 1 55 55 ASP CB C 13 42.934 0.036 . 1 9 . . . 35 D CB . 17496 1 553 . 1 1 55 55 ASP N N 15 116.779 0.030 . 1 17 . . . 35 D N . 17496 1 554 . 1 1 56 56 VAL H H 1 8.804 0.012 . 1 29 . . . 36 V HN . 17496 1 555 . 1 1 56 56 VAL HA H 1 5.144 0.010 . 1 21 . . . 36 V HA . 17496 1 556 . 1 1 56 56 VAL HB H 1 2.045 0.009 . 1 18 . . . 36 V HB . 17496 1 557 . 1 1 56 56 VAL HG11 H 1 0.773 0.008 . 2 21 . . . 36 V MG1 . 17496 1 558 . 1 1 56 56 VAL HG12 H 1 0.773 0.008 . 2 21 . . . 36 V MG1 . 17496 1 559 . 1 1 56 56 VAL HG13 H 1 0.773 0.008 . 2 21 . . . 36 V MG1 . 17496 1 560 . 1 1 56 56 VAL HG21 H 1 0.855 0.011 . 2 12 . . . 36 V MG2 . 17496 1 561 . 1 1 56 56 VAL HG22 H 1 0.855 0.011 . 2 12 . . . 36 V MG2 . 17496 1 562 . 1 1 56 56 VAL HG23 H 1 0.855 0.011 . 2 12 . . . 36 V MG2 . 17496 1 563 . 1 1 56 56 VAL C C 13 171.621 0.010 . 1 1 . . . 36 V C . 17496 1 564 . 1 1 56 56 VAL CA C 13 59.267 0.031 . 1 13 . . . 36 V CA . 17496 1 565 . 1 1 56 56 VAL CB C 13 36.333 0.013 . 1 9 . . . 36 V CB . 17496 1 566 . 1 1 56 56 VAL CG1 C 13 20.519 0.009 . 2 14 . . . 36 V CG1 . 17496 1 567 . 1 1 56 56 VAL CG2 C 13 21.535 0.011 . 2 7 . . . 36 V CG2 . 17496 1 568 . 1 1 56 56 VAL N N 15 111.925 0.024 . 1 18 . . . 36 V N . 17496 1 569 . 1 1 57 57 SER H H 1 8.517 0.012 . 1 21 . . . 37 S HN . 17496 1 570 . 1 1 57 57 SER HA H 1 4.637 0.015 . 1 5 . . . 37 S HA . 17496 1 571 . 1 1 57 57 SER HB2 H 1 3.799 0.012 . 2 14 . . . 37 S HB2 . 17496 1 572 . 1 1 57 57 SER HB3 H 1 4.489 0.008 . 2 9 . . . 37 S HB3 . 17496 1 573 . 1 1 57 57 SER C C 13 172.481 0.010 . 1 1 . . . 37 S C . 17496 1 574 . 1 1 57 57 SER CA C 13 55.758 0.023 . 1 6 . . . 37 S CA . 17496 1 575 . 1 1 57 57 SER CB C 13 68.155 0.078 . 1 12 . . . 37 S CB . 17496 1 576 . 1 1 57 57 SER N N 15 119.806 0.023 . 1 13 . . . 37 S N . 17496 1 577 . 1 1 58 58 LEU H H 1 9.210 0.013 . 1 22 . . . 38 L HN . 17496 1 578 . 1 1 58 58 LEU HA H 1 4.079 0.012 . 1 17 . . . 38 L HA . 17496 1 579 . 1 1 58 58 LEU HB3 H 1 1.669 0.012 . 2 6 . . . 38 L HB3 . 17496 1 580 . 1 1 58 58 LEU HG H 1 1.919 0.011 . 1 12 . . . 38 L HG . 17496 1 581 . 1 1 58 58 LEU HD11 H 1 1.096 0.015 . 2 16 . . . 38 L MD1 . 17496 1 582 . 1 1 58 58 LEU HD12 H 1 1.096 0.015 . 2 16 . . . 38 L MD1 . 17496 1 583 . 1 1 58 58 LEU HD13 H 1 1.096 0.015 . 2 16 . . . 38 L MD1 . 17496 1 584 . 1 1 58 58 LEU HD21 H 1 0.889 0.014 . 2 17 . . . 38 L MD2 . 17496 1 585 . 1 1 58 58 LEU HD22 H 1 0.889 0.014 . 2 17 . . . 38 L MD2 . 17496 1 586 . 1 1 58 58 LEU HD23 H 1 0.889 0.014 . 2 17 . . . 38 L MD2 . 17496 1 587 . 1 1 58 58 LEU C C 13 174.617 0.010 . 1 1 . . . 38 L C . 17496 1 588 . 1 1 58 58 LEU CA C 13 56.587 0.032 . 1 13 . . . 38 L CA . 17496 1 589 . 1 1 58 58 LEU CB C 13 42.655 0.013 . 1 2 . . . 38 L CB . 17496 1 590 . 1 1 58 58 LEU CG C 13 27.731 0.025 . 1 8 . . . 38 L CG . 17496 1 591 . 1 1 58 58 LEU CD1 C 13 26.116 0.006 . 2 7 . . . 38 L CD1 . 17496 1 592 . 1 1 58 58 LEU CD2 C 13 23.719 0.011 . 2 3 . . . 38 L CD2 . 17496 1 593 . 1 1 58 58 LEU N N 15 113.766 0.027 . 1 17 . . . 38 L N . 17496 1 594 . 1 1 59 59 HIS H H 1 8.650 0.012 . 1 24 . . . 39 H HN . 17496 1 595 . 1 1 59 59 HIS HA H 1 4.523 0.014 . 1 6 . . . 39 H HA . 17496 1 596 . 1 1 59 59 HIS HD2 H 1 7.234 0.024 . 1 5 . . . 39 H HD2 . 17496 1 597 . 1 1 59 59 HIS HE1 H 1 7.844 0.030 . 1 1 . . . 39 H HE1 . 17496 1 598 . 1 1 59 59 HIS C C 13 174.338 0.010 . 1 1 . . . 39 H C . 17496 1 599 . 1 1 59 59 HIS CA C 13 53.565 0.019 . 1 6 . . . 39 H CA . 17496 1 600 . 1 1 59 59 HIS CD2 C 13 120.618 0.017 . 1 3 . . . 39 H CD2 . 17496 1 601 . 1 1 59 59 HIS N N 15 112.632 0.029 . 1 18 . . . 39 H N . 17496 1 602 . 1 1 60 60 GLY H H 1 7.481 0.014 . 1 28 . . . 40 G HN . 17496 1 603 . 1 1 60 60 GLY HA2 H 1 3.495 0.017 . 2 20 . . . 40 G HA2 . 17496 1 604 . 1 1 60 60 GLY HA3 H 1 4.919 0.023 . 2 9 . . . 40 G HA3 . 17496 1 605 . 1 1 60 60 GLY C C 13 170.645 0.010 . 1 1 . . . 40 G C . 17496 1 606 . 1 1 60 60 GLY CA C 13 46.927 0.032 . 1 13 . . . 40 G CA . 17496 1 607 . 1 1 60 60 GLY N N 15 110.620 0.021 . 1 22 . . . 40 G N . 17496 1 608 . 1 1 61 61 ILE H H 1 7.335 0.020 . 1 31 . . . 41 I HN . 17496 1 609 . 1 1 61 61 ILE HA H 1 5.042 0.020 . 1 14 . . . 41 I HA . 17496 1 610 . 1 1 61 61 ILE HB H 1 1.858 0.011 . 1 19 . . . 41 I HB . 17496 1 611 . 1 1 61 61 ILE HG12 H 1 0.607 0.012 . 2 12 . . . 41 I HG12 . 17496 1 612 . 1 1 61 61 ILE HG13 H 1 1.202 0.011 . 2 14 . . . 41 I HG13 . 17496 1 613 . 1 1 61 61 ILE HG21 H 1 0.878 0.014 . 1 20 . . . 41 I MG . 17496 1 614 . 1 1 61 61 ILE HG22 H 1 0.878 0.014 . 1 20 . . . 41 I MG . 17496 1 615 . 1 1 61 61 ILE HG23 H 1 0.878 0.014 . 1 20 . . . 41 I MG . 17496 1 616 . 1 1 61 61 ILE HD11 H 1 0.226 0.010 . 1 20 . . . 41 I MD . 17496 1 617 . 1 1 61 61 ILE HD12 H 1 0.226 0.010 . 1 20 . . . 41 I MD . 17496 1 618 . 1 1 61 61 ILE HD13 H 1 0.226 0.010 . 1 20 . . . 41 I MD . 17496 1 619 . 1 1 61 61 ILE C C 13 171.685 0.010 . 1 1 . . . 41 I C . 17496 1 620 . 1 1 61 61 ILE CA C 13 60.102 0.019 . 1 10 . . . 41 I CA . 17496 1 621 . 1 1 61 61 ILE CB C 13 43.940 0.014 . 1 9 . . . 41 I CB . 17496 1 622 . 1 1 61 61 ILE CG1 C 13 25.580 0.024 . 1 12 . . . 41 I CG1 . 17496 1 623 . 1 1 61 61 ILE CG2 C 13 19.405 0.013 . 1 9 . . . 41 I CG2 . 17496 1 624 . 1 1 61 61 ILE CD1 C 13 13.364 0.014 . 1 9 . . . 41 I CD1 . 17496 1 625 . 1 1 61 61 ILE N N 15 108.100 0.035 . 1 21 . . . 41 I N . 17496 1 626 . 1 1 62 62 LEU H H 1 8.173 0.013 . 1 23 . . . 42 L HN . 17496 1 627 . 1 1 62 62 LEU HA H 1 5.001 0.015 . 1 14 . . . 42 L HA . 17496 1 628 . 1 1 62 62 LEU HB2 H 1 2.077 0.018 . 2 14 . . . 42 L HB2 . 17496 1 629 . 1 1 62 62 LEU HB3 H 1 1.725 0.018 . 2 11 . . . 42 L HB3 . 17496 1 630 . 1 1 62 62 LEU HG H 1 1.039 0.011 . 1 6 . . . 42 L HG . 17496 1 631 . 1 1 62 62 LEU HD11 H 1 0.892 0.018 . 2 25 . . . 42 L MD1 . 17496 1 632 . 1 1 62 62 LEU HD12 H 1 0.892 0.018 . 2 25 . . . 42 L MD1 . 17496 1 633 . 1 1 62 62 LEU HD13 H 1 0.892 0.018 . 2 25 . . . 42 L MD1 . 17496 1 634 . 1 1 62 62 LEU HD21 H 1 0.996 0.023 . 2 16 . . . 42 L MD2 . 17496 1 635 . 1 1 62 62 LEU HD22 H 1 0.996 0.023 . 2 16 . . . 42 L MD2 . 17496 1 636 . 1 1 62 62 LEU HD23 H 1 0.996 0.023 . 2 16 . . . 42 L MD2 . 17496 1 637 . 1 1 62 62 LEU C C 13 176.668 0.010 . 1 1 . . . 42 L C . 17496 1 638 . 1 1 62 62 LEU CA C 13 54.181 0.024 . 1 9 . . . 42 L CA . 17496 1 639 . 1 1 62 62 LEU CB C 13 45.709 0.044 . 1 10 . . . 42 L CB . 17496 1 640 . 1 1 62 62 LEU CG C 13 27.758 0.080 . 1 1 . . . 42 L CG . 17496 1 641 . 1 1 62 62 LEU CD1 C 13 24.153 0.066 . 2 8 . . . 42 L CD1 . 17496 1 642 . 1 1 62 62 LEU CD2 C 13 26.468 0.067 . 2 3 . . . 42 L CD2 . 17496 1 643 . 1 1 62 62 LEU N N 15 123.605 0.036 . 1 16 . . . 42 L N . 17496 1 644 . 1 1 63 63 VAL H H 1 8.832 0.014 . 1 23 . . . 43 V HN . 17496 1 645 . 1 1 63 63 VAL HA H 1 5.354 0.009 . 1 32 . . . 43 V HA . 17496 1 646 . 1 1 63 63 VAL HB H 1 1.961 0.011 . 1 15 . . . 43 V HB . 17496 1 647 . 1 1 63 63 VAL HG11 H 1 0.701 0.012 . 2 24 . . . 43 V MG1 . 17496 1 648 . 1 1 63 63 VAL HG12 H 1 0.701 0.012 . 2 24 . . . 43 V MG1 . 17496 1 649 . 1 1 63 63 VAL HG13 H 1 0.701 0.012 . 2 24 . . . 43 V MG1 . 17496 1 650 . 1 1 63 63 VAL HG21 H 1 0.530 0.011 . 2 27 . . . 43 V MG2 . 17496 1 651 . 1 1 63 63 VAL HG22 H 1 0.530 0.011 . 2 27 . . . 43 V MG2 . 17496 1 652 . 1 1 63 63 VAL HG23 H 1 0.530 0.011 . 2 27 . . . 43 V MG2 . 17496 1 653 . 1 1 63 63 VAL C C 13 174.767 0.010 . 1 1 . . . 43 V C . 17496 1 654 . 1 1 63 63 VAL CA C 13 57.486 0.030 . 1 25 . . . 43 V CA . 17496 1 655 . 1 1 63 63 VAL CB C 13 35.420 0.012 . 1 7 . . . 43 V CB . 17496 1 656 . 1 1 63 63 VAL CG1 C 13 22.039 0.011 . 2 10 . . . 43 V CG1 . 17496 1 657 . 1 1 63 63 VAL CG2 C 13 20.235 0.037 . 2 11 . . . 43 V CG2 . 17496 1 658 . 1 1 63 63 VAL N N 15 117.799 0.026 . 1 16 . . . 43 V N . 17496 1 659 . 1 1 64 64 GLY H H 1 8.725 0.022 . 1 28 . . . 44 G HN . 17496 1 660 . 1 1 64 64 GLY HA2 H 1 3.693 0.013 . 2 16 . . . 44 G HA2 . 17496 1 661 . 1 1 64 64 GLY HA3 H 1 4.305 0.014 . 2 13 . . . 44 G HA3 . 17496 1 662 . 1 1 64 64 GLY C C 13 174.308 0.010 . 1 1 . . . 44 G C . 17496 1 663 . 1 1 64 64 GLY CA C 13 44.693 0.014 . 1 15 . . . 44 G CA . 17496 1 664 . 1 1 64 64 GLY N N 15 106.020 0.055 . 1 18 . . . 44 G N . 17496 1 665 . 1 1 65 65 GLN H H 1 8.606 0.011 . 1 34 . . . 45 Q HN . 17496 1 666 . 1 1 65 65 GLN HA H 1 3.583 0.011 . 1 16 . . . 45 Q HA . 17496 1 667 . 1 1 65 65 GLN HB2 H 1 1.200 0.010 . 2 10 . . . 45 Q HB2 . 17496 1 668 . 1 1 65 65 GLN HB3 H 1 1.574 0.013 . 2 13 . . . 45 Q HB3 . 17496 1 669 . 1 1 65 65 GLN HG2 H 1 1.208 0.013 . 2 12 . . . 45 Q HG2 . 17496 1 670 . 1 1 65 65 GLN HG3 H 1 2.305 0.012 . 2 10 . . . 45 Q HG3 . 17496 1 671 . 1 1 65 65 GLN HE21 H 1 7.784 0.013 . 2 12 . . . 45 Q HE21 . 17496 1 672 . 1 1 65 65 GLN HE22 H 1 6.937 0.013 . 2 14 . . . 45 Q HE22 . 17496 1 673 . 1 1 65 65 GLN CA C 13 53.889 0.043 . 1 12 . . . 45 Q CA . 17496 1 674 . 1 1 65 65 GLN CB C 13 29.400 0.022 . 1 13 . . . 45 Q CB . 17496 1 675 . 1 1 65 65 GLN CG C 13 33.204 0.020 . 1 10 . . . 45 Q CG . 17496 1 676 . 1 1 65 65 GLN N N 15 127.179 0.022 . 1 21 . . . 45 Q N . 17496 1 677 . 1 1 65 65 GLN NE2 N 15 113.178 0.040 . 1 18 . . . 45 Q NE2 . 17496 1 678 . 1 1 66 66 PRO HA H 1 4.817 0.017 . 1 12 . . . 46 P HA . 17496 1 679 . 1 1 66 66 PRO HB2 H 1 2.503 0.012 . 2 7 . . . 46 P HB2 . 17496 1 680 . 1 1 66 66 PRO HB3 H 1 2.573 0.009 . 2 11 . . . 46 P HB3 . 17496 1 681 . 1 1 66 66 PRO HG3 H 1 1.808 0.009 . 2 18 . . . 46 P HG3 . 17496 1 682 . 1 1 66 66 PRO HD2 H 1 2.889 0.016 . 2 13 . . . 46 P HD2 . 17496 1 683 . 1 1 66 66 PRO HD3 H 1 3.526 0.022 . 2 15 . . . 46 P HD3 . 17496 1 684 . 1 1 66 66 PRO C C 13 176.748 0.010 . 1 1 . . . 46 P C . 17496 1 685 . 1 1 66 66 PRO CA C 13 62.355 0.050 . 1 3 . . . 46 P CA . 17496 1 686 . 1 1 66 66 PRO CB C 13 32.676 0.014 . 1 12 . . . 46 P CB . 17496 1 687 . 1 1 66 66 PRO CG C 13 27.845 0.008 . 1 3 . . . 46 P CG . 17496 1 688 . 1 1 66 66 PRO CD C 13 49.972 0.082 . 1 16 . . . 46 P CD . 17496 1 689 . 1 1 67 67 GLN H H 1 9.045 0.014 . 1 11 . . . 47 Q HN . 17496 1 690 . 1 1 67 67 GLN HA H 1 4.165 0.013 . 1 15 . . . 47 Q HA . 17496 1 691 . 1 1 67 67 GLN HB2 H 1 2.151 0.010 . 2 2 . . . 47 Q HB2 . 17496 1 692 . 1 1 67 67 GLN HB3 H 1 2.163 0.012 . 2 15 . . . 47 Q HB3 . 17496 1 693 . 1 1 67 67 GLN HG3 H 1 2.527 0.012 . 2 15 . . . 47 Q HG3 . 17496 1 694 . 1 1 67 67 GLN HE21 H 1 7.722 0.012 . 2 11 . . . 47 Q HE21 . 17496 1 695 . 1 1 67 67 GLN HE22 H 1 6.962 0.012 . 2 12 . . . 47 Q HE22 . 17496 1 696 . 1 1 67 67 GLN C C 13 176.211 0.010 . 1 1 . . . 47 Q C . 17496 1 697 . 1 1 67 67 GLN CA C 13 57.870 0.011 . 1 9 . . . 47 Q CA . 17496 1 698 . 1 1 67 67 GLN CB C 13 28.913 0.018 . 1 8 . . . 47 Q CB . 17496 1 699 . 1 1 67 67 GLN CG C 13 33.881 0.011 . 1 8 . . . 47 Q CG . 17496 1 700 . 1 1 67 67 GLN N N 15 120.180 0.027 . 1 9 . . . 47 Q N . 17496 1 701 . 1 1 67 67 GLN NE2 N 15 112.940 0.020 . 1 16 . . . 47 Q NE2 . 17496 1 702 . 1 1 68 68 ASP H H 1 8.990 0.013 . 1 19 . . . 48 D HN . 17496 1 703 . 1 1 68 68 ASP HA H 1 4.637 0.015 . 1 10 . . . 48 D HA . 17496 1 704 . 1 1 68 68 ASP HB2 H 1 2.893 0.015 . 2 5 . . . 48 D HB2 . 17496 1 705 . 1 1 68 68 ASP HB3 H 1 2.921 0.011 . 2 6 . . . 48 D HB3 . 17496 1 706 . 1 1 68 68 ASP C C 13 176.367 0.010 . 1 1 . . . 48 D C . 17496 1 707 . 1 1 68 68 ASP CA C 13 53.674 0.034 . 1 7 . . . 48 D CA . 17496 1 708 . 1 1 68 68 ASP CB C 13 39.429 0.028 . 1 6 . . . 48 D CB . 17496 1 709 . 1 1 68 68 ASP N N 15 118.490 0.015 . 1 12 . . . 48 D N . 17496 1 710 . 1 1 69 69 TRP H H 1 7.758 0.010 . 1 30 . . . 49 W HN . 17496 1 711 . 1 1 69 69 TRP HA H 1 4.320 0.013 . 1 14 . . . 49 W HA . 17496 1 712 . 1 1 69 69 TRP HB2 H 1 3.076 0.031 . 2 14 . . . 49 W HB2 . 17496 1 713 . 1 1 69 69 TRP HB3 H 1 3.136 0.040 . 2 5 . . . 49 W HB3 . 17496 1 714 . 1 1 69 69 TRP HD1 H 1 6.976 0.018 . 1 15 . . . 49 W HD1 . 17496 1 715 . 1 1 69 69 TRP HE1 H 1 10.073 0.018 . 1 21 . . . 49 W HE1 . 17496 1 716 . 1 1 69 69 TRP HE3 H 1 5.879 0.009 . 1 20 . . . 49 W HE3 . 17496 1 717 . 1 1 69 69 TRP HZ2 H 1 6.707 0.010 . 1 27 . . . 49 W HZ2 . 17496 1 718 . 1 1 69 69 TRP HZ3 H 1 5.431 0.009 . 1 12 . . . 49 W HZ3 . 17496 1 719 . 1 1 69 69 TRP HH2 H 1 6.204 0.005 . 1 14 . . . 49 W HH2 . 17496 1 720 . 1 1 69 69 TRP C C 13 175.741 0.010 . 1 1 . . . 49 W C . 17496 1 721 . 1 1 69 69 TRP CA C 13 57.436 0.050 . 1 12 . . . 49 W CA . 17496 1 722 . 1 1 69 69 TRP CB C 13 30.599 0.092 . 1 8 . . . 49 W CB . 17496 1 723 . 1 1 69 69 TRP CD1 C 13 128.086 0.067 . 1 8 . . . 49 W CD1 . 17496 1 724 . 1 1 69 69 TRP CE3 C 13 119.060 0.041 . 1 10 . . . 49 W CE3 . 17496 1 725 . 1 1 69 69 TRP CZ2 C 13 113.421 0.034 . 1 15 . . . 49 W CZ2 . 17496 1 726 . 1 1 69 69 TRP CZ3 C 13 120.789 0.024 . 1 7 . . . 49 W CZ3 . 17496 1 727 . 1 1 69 69 TRP CH2 C 13 124.595 0.056 . 1 10 . . . 49 W CH2 . 17496 1 728 . 1 1 69 69 TRP N N 15 119.318 0.045 . 1 20 . . . 49 W N . 17496 1 729 . 1 1 69 69 TRP NE1 N 15 130.285 0.041 . 1 4 . . . 49 W NE1 . 17496 1 730 . 1 1 70 70 ASN H H 1 6.841 0.015 . 1 20 . . . 50 N HN . 17496 1 731 . 1 1 70 70 ASN HA H 1 4.447 0.013 . 1 10 . . . 50 N HA . 17496 1 732 . 1 1 70 70 ASN HB2 H 1 2.766 0.012 . 2 11 . . . 50 N HB2 . 17496 1 733 . 1 1 70 70 ASN HB3 H 1 2.985 0.012 . 2 12 . . . 50 N HB3 . 17496 1 734 . 1 1 70 70 ASN HD21 H 1 7.539 0.012 . 2 12 . . . 50 N HD21 . 17496 1 735 . 1 1 70 70 ASN HD22 H 1 6.652 0.012 . 2 13 . . . 50 N HD22 . 17496 1 736 . 1 1 70 70 ASN CA C 13 52.039 0.030 . 1 6 . . . 50 N CA . 17496 1 737 . 1 1 70 70 ASN CB C 13 36.491 0.005 . 1 12 . . . 50 N CB . 17496 1 738 . 1 1 70 70 ASN N N 15 125.048 0.041 . 1 12 . . . 50 N N . 17496 1 739 . 1 1 70 70 ASN ND2 N 15 109.983 0.024 . 1 13 . . . 50 N ND2 . 17496 1 740 . 1 1 71 71 GLY HA2 H 1 2.367 0.009 . 2 11 . . . 51 G HA2 . 17496 1 741 . 1 1 71 71 GLY HA3 H 1 3.651 0.012 . 2 15 . . . 51 G HA3 . 17496 1 742 . 1 1 71 71 GLY C C 13 171.061 0.010 . 1 1 . . . 51 G C . 17496 1 743 . 1 1 71 71 GLY CA C 13 45.624 0.024 . 1 16 . . . 51 G CA . 17496 1 744 . 1 1 72 72 ASP H H 1 9.433 0.012 . 1 25 . . . 52 D HN . 17496 1 745 . 1 1 72 72 ASP HA H 1 4.973 0.009 . 1 16 . . . 52 D HA . 17496 1 746 . 1 1 72 72 ASP HB2 H 1 2.515 0.013 . 2 5 . . . 52 D HB2 . 17496 1 747 . 1 1 72 72 ASP HB3 H 1 2.745 0.012 . 2 8 . . . 52 D HB3 . 17496 1 748 . 1 1 72 72 ASP CA C 13 50.529 0.013 . 1 9 . . . 52 D CA . 17496 1 749 . 1 1 72 72 ASP CB C 13 41.496 0.061 . 1 6 . . . 52 D CB . 17496 1 750 . 1 1 72 72 ASP N N 15 123.660 0.039 . 1 16 . . . 52 D N . 17496 1 751 . 1 1 73 73 PRO HA H 1 4.556 0.011 . 1 24 . . . 53 P HA . 17496 1 752 . 1 1 73 73 PRO HB2 H 1 2.144 0.011 . 2 14 . . . 53 P HB2 . 17496 1 753 . 1 1 73 73 PRO HB3 H 1 2.392 0.009 . 2 17 . . . 53 P HB3 . 17496 1 754 . 1 1 73 73 PRO HG2 H 1 1.998 0.008 . 2 12 . . . 53 P HG2 . 17496 1 755 . 1 1 73 73 PRO HG3 H 1 2.056 0.010 . 2 12 . . . 53 P HG3 . 17496 1 756 . 1 1 73 73 PRO HD2 H 1 3.979 0.008 . 2 18 . . . 53 P HD2 . 17496 1 757 . 1 1 73 73 PRO HD3 H 1 4.236 0.008 . 2 17 . . . 53 P HD3 . 17496 1 758 . 1 1 73 73 PRO C C 13 177.982 0.010 . 1 1 . . . 53 P C . 17496 1 759 . 1 1 73 73 PRO CA C 13 64.116 0.016 . 1 12 . . . 53 P CA . 17496 1 760 . 1 1 73 73 PRO CB C 13 33.088 0.017 . 1 15 . . . 53 P CB . 17496 1 761 . 1 1 73 73 PRO CG C 13 27.200 0.013 . 1 16 . . . 53 P CG . 17496 1 762 . 1 1 73 73 PRO CD C 13 51.103 0.009 . 1 18 . . . 53 P CD . 17496 1 763 . 1 1 74 74 GLN H H 1 8.524 0.011 . 1 34 . . . 54 Q HN . 17496 1 764 . 1 1 74 74 GLN HA H 1 4.422 0.015 . 1 13 . . . 54 Q HA . 17496 1 765 . 1 1 74 74 GLN HB2 H 1 2.105 0.016 . 1 14 . . . 54 Q HB2 . 17496 1 766 . 1 1 74 74 GLN HB3 H 1 2.344 0.013 . 1 6 . . . 54 Q HB3 . 17496 1 767 . 1 1 74 74 GLN HG2 H 1 2.345 0.015 . 2 9 . . . 54 Q HG2 . 17496 1 768 . 1 1 74 74 GLN HG3 H 1 2.454 0.012 . 2 12 . . . 54 Q HG3 . 17496 1 769 . 1 1 74 74 GLN HE21 H 1 7.717 0.013 . 2 8 . . . 54 Q HE21 . 17496 1 770 . 1 1 74 74 GLN HE22 H 1 6.905 0.012 . 2 10 . . . 54 Q HE22 . 17496 1 771 . 1 1 74 74 GLN C C 13 175.278 0.010 . 1 1 . . . 54 Q C . 17496 1 772 . 1 1 74 74 GLN CA C 13 55.888 0.044 . 1 7 . . . 54 Q CA . 17496 1 773 . 1 1 74 74 GLN CB C 13 29.159 0.010 . 1 9 . . . 54 Q CB . 17496 1 774 . 1 1 74 74 GLN CG C 13 34.739 0.009 . 1 10 . . . 54 Q CG . 17496 1 775 . 1 1 74 74 GLN N N 15 116.977 0.023 . 1 18 . . . 54 Q N . 17496 1 776 . 1 1 74 74 GLN NE2 N 15 112.476 0.021 . 1 14 . . . 54 Q NE2 . 17496 1 777 . 1 1 75 75 ARG H H 1 7.448 0.012 . 1 32 . . . 55 R HN . 17496 1 778 . 1 1 75 75 ARG HA H 1 4.831 0.015 . 1 11 . . . 55 R HA . 17496 1 779 . 1 1 75 75 ARG HB2 H 1 1.395 0.012 . 2 16 . . . 55 R HB2 . 17496 1 780 . 1 1 75 75 ARG HB3 H 1 1.784 0.014 . 2 7 . . . 55 R HB3 . 17496 1 781 . 1 1 75 75 ARG HG2 H 1 1.514 0.015 . 2 9 . . . 55 R HG2 . 17496 1 782 . 1 1 75 75 ARG HG3 H 1 1.542 0.018 . 2 7 . . . 55 R HG3 . 17496 1 783 . 1 1 75 75 ARG HD2 H 1 3.121 0.009 . 2 6 . . . 55 R HD2 . 17496 1 784 . 1 1 75 75 ARG HD3 H 1 3.130 0.022 . 2 4 . . . 55 R HD3 . 17496 1 785 . 1 1 75 75 ARG HE H 1 7.267 0.040 . 1 1 . . . 55 R HE . 17496 1 786 . 1 1 75 75 ARG CA C 13 53.041 0.005 . 1 2 . . . 55 R CA . 17496 1 787 . 1 1 75 75 ARG CB C 13 32.654 0.023 . 1 11 . . . 55 R CB . 17496 1 788 . 1 1 75 75 ARG CG C 13 27.309 0.035 . 1 10 . . . 55 R CG . 17496 1 789 . 1 1 75 75 ARG CD C 13 43.710 0.059 . 1 4 . . . 55 R CD . 17496 1 790 . 1 1 75 75 ARG N N 15 119.747 0.027 . 1 24 . . . 55 R N . 17496 1 791 . 1 1 75 75 ARG NE N 15 84.820 0.060 . 1 1 . . . 55 R NE . 17496 1 792 . 1 1 76 76 PRO HA H 1 4.770 0.010 . 1 10 . . . 56 P HA . 17496 1 793 . 1 1 76 76 PRO HB2 H 1 1.984 0.015 . 2 9 . . . 56 P HB2 . 17496 1 794 . 1 1 76 76 PRO HB3 H 1 2.433 0.012 . 2 14 . . . 56 P HB3 . 17496 1 795 . 1 1 76 76 PRO HG3 H 1 2.010 0.010 . 2 12 . . . 56 P HG3 . 17496 1 796 . 1 1 76 76 PRO HD2 H 1 3.537 0.008 . 2 15 . . . 56 P HD2 . 17496 1 797 . 1 1 76 76 PRO HD3 H 1 3.793 0.010 . 2 14 . . . 56 P HD3 . 17496 1 798 . 1 1 76 76 PRO C C 13 176.634 0.010 . 1 1 . . . 56 P C . 17496 1 799 . 1 1 76 76 PRO CA C 13 63.170 0.023 . 1 5 . . . 56 P CA . 17496 1 800 . 1 1 76 76 PRO CB C 13 33.246 0.026 . 1 15 . . . 56 P CB . 17496 1 801 . 1 1 76 76 PRO CG C 13 27.544 0.021 . 1 9 . . . 56 P CG . 17496 1 802 . 1 1 76 76 PRO CD C 13 50.392 0.056 . 1 14 . . . 56 P CD . 17496 1 803 . 1 1 77 77 PHE H H 1 9.200 0.013 . 1 27 . . . 57 F HN . 17496 1 804 . 1 1 77 77 PHE HA H 1 5.286 0.013 . 1 13 . . . 57 F HA . 17496 1 805 . 1 1 77 77 PHE HB2 H 1 2.697 0.012 . 1 6 . . . 57 F HB2 . 17496 1 806 . 1 1 77 77 PHE HB3 H 1 3.009 0.014 . 1 10 . . . 57 F HB3 . 17496 1 807 . 1 1 77 77 PHE HD1 H 1 7.293 0.012 . 3 37 . . . 57 F HD1 . 17496 1 808 . 1 1 77 77 PHE HD2 H 1 7.293 0.012 . 3 37 . . . 57 F HD2 . 17496 1 809 . 1 1 77 77 PHE HE1 H 1 7.286 0.004 . 3 4 . . . 57 F HE1 . 17496 1 810 . 1 1 77 77 PHE HE2 H 1 7.286 0.004 . 3 4 . . . 57 F HE2 . 17496 1 811 . 1 1 77 77 PHE HZ H 1 6.626 0.009 . 1 20 . . . 57 F HZ . 17496 1 812 . 1 1 77 77 PHE C C 13 175.156 0.010 . 1 1 . . . 57 F C . 17496 1 813 . 1 1 77 77 PHE CA C 13 56.046 0.021 . 1 9 . . . 57 F CA . 17496 1 814 . 1 1 77 77 PHE CB C 13 42.929 0.029 . 1 6 . . . 57 F CB . 17496 1 815 . 1 1 77 77 PHE CD1 C 13 132.557 0.081 . 3 20 . . . 57 F CD1 . 17496 1 816 . 1 1 77 77 PHE CD2 C 13 132.557 0.081 . 3 20 . . . 57 F CD2 . 17496 1 817 . 1 1 77 77 PHE CE1 C 13 132.435 0.029 . 3 3 . . . 57 F CE1 . 17496 1 818 . 1 1 77 77 PHE CE2 C 13 132.435 0.029 . 3 3 . . . 57 F CE2 . 17496 1 819 . 1 1 77 77 PHE CZ C 13 129.309 0.056 . 1 13 . . . 57 F CZ . 17496 1 820 . 1 1 77 77 PHE N N 15 118.739 0.028 . 1 17 . . . 57 F N . 17496 1 821 . 1 1 78 78 GLU H H 1 9.415 0.013 . 1 25 . . . 58 E HN . 17496 1 822 . 1 1 78 78 GLU HA H 1 5.296 0.010 . 1 13 . . . 58 E HA . 17496 1 823 . 1 1 78 78 GLU HB2 H 1 2.303 0.006 . 2 3 . . . 58 E HB2 . 17496 1 824 . 1 1 78 78 GLU HB3 H 1 2.073 0.013 . 2 10 . . . 58 E HB3 . 17496 1 825 . 1 1 78 78 GLU HG2 H 1 2.073 0.014 . 2 5 . . . 58 E HG2 . 17496 1 826 . 1 1 78 78 GLU HG3 H 1 2.309 0.016 . 2 5 . . . 58 E HG3 . 17496 1 827 . 1 1 78 78 GLU C C 13 174.705 0.010 . 1 1 . . . 58 E C . 17496 1 828 . 1 1 78 78 GLU CA C 13 54.984 0.030 . 1 10 . . . 58 E CA . 17496 1 829 . 1 1 78 78 GLU CB C 13 33.595 0.025 . 1 7 . . . 58 E CB . 17496 1 830 . 1 1 78 78 GLU CG C 13 37.449 0.020 . 1 5 . . . 58 E CG . 17496 1 831 . 1 1 78 78 GLU N N 15 122.182 0.021 . 1 16 . . . 58 E N . 17496 1 832 . 1 1 79 79 ALA H H 1 9.255 0.014 . 1 25 . . . 59 A HN . 17496 1 833 . 1 1 79 79 ALA HA H 1 5.426 0.010 . 1 22 . . . 59 A HA . 17496 1 834 . 1 1 79 79 ALA HB1 H 1 1.001 0.013 . 1 20 . . . 59 A MB . 17496 1 835 . 1 1 79 79 ALA HB2 H 1 1.001 0.013 . 1 20 . . . 59 A MB . 17496 1 836 . 1 1 79 79 ALA HB3 H 1 1.001 0.013 . 1 20 . . . 59 A MB . 17496 1 837 . 1 1 79 79 ALA C C 13 176.482 0.010 . 1 1 . . . 59 A C . 17496 1 838 . 1 1 79 79 ALA CA C 13 49.938 0.022 . 1 16 . . . 59 A CA . 17496 1 839 . 1 1 79 79 ALA CB C 13 21.971 0.029 . 1 8 . . . 59 A CB . 17496 1 840 . 1 1 79 79 ALA N N 15 125.084 0.021 . 1 15 . . . 59 A N . 17496 1 841 . 1 1 80 80 ARG H H 1 8.756 0.012 . 1 26 . . . 60 R HN . 17496 1 842 . 1 1 80 80 ARG HA H 1 4.958 0.013 . 1 8 . . . 60 R HA . 17496 1 843 . 1 1 80 80 ARG HB2 H 1 1.777 0.016 . 1 7 . . . 60 R HB2 . 17496 1 844 . 1 1 80 80 ARG HB3 H 1 1.347 0.014 . 1 6 . . . 60 R HB3 . 17496 1 845 . 1 1 80 80 ARG HG2 H 1 1.432 0.016 . 2 4 . . . 60 R HG2 . 17496 1 846 . 1 1 80 80 ARG HG3 H 1 1.526 0.014 . 2 7 . . . 60 R HG3 . 17496 1 847 . 1 1 80 80 ARG HD2 H 1 3.112 0.018 . 2 5 . . . 60 R HD2 . 17496 1 848 . 1 1 80 80 ARG HD3 H 1 3.145 0.023 . 2 5 . . . 60 R HD3 . 17496 1 849 . 1 1 80 80 ARG HE H 1 7.506 0.024 . 1 8 . . . 60 R HE . 17496 1 850 . 1 1 80 80 ARG C C 13 173.705 0.010 . 1 1 . . . 60 R C . 17496 1 851 . 1 1 80 80 ARG CA C 13 55.135 0.026 . 1 7 . . . 60 R CA . 17496 1 852 . 1 1 80 80 ARG CB C 13 32.969 0.013 . 1 3 . . . 60 R CB . 17496 1 853 . 1 1 80 80 ARG CG C 13 28.166 0.050 . 1 5 . . . 60 R CG . 17496 1 854 . 1 1 80 80 ARG CD C 13 43.861 0.134 . 1 3 . . . 60 R CD . 17496 1 855 . 1 1 80 80 ARG N N 15 119.614 0.017 . 1 20 . . . 60 R N . 17496 1 856 . 1 1 80 80 ARG NE N 15 84.540 0.034 . 1 7 . . . 60 R NE . 17496 1 857 . 1 1 81 81 LEU H H 1 9.034 0.014 . 1 20 . . . 61 L HN . 17496 1 858 . 1 1 81 81 LEU HA H 1 4.859 0.013 . 1 7 . . . 61 L HA . 17496 1 859 . 1 1 81 81 LEU HB2 H 1 1.647 0.013 . 1 11 . . . 61 L HB2 . 17496 1 860 . 1 1 81 81 LEU HB3 H 1 1.233 0.012 . 1 16 . . . 61 L HB3 . 17496 1 861 . 1 1 81 81 LEU HD11 H 1 0.712 0.010 . 2 25 . . . 61 L MD1 . 17496 1 862 . 1 1 81 81 LEU HD12 H 1 0.712 0.010 . 2 25 . . . 61 L MD1 . 17496 1 863 . 1 1 81 81 LEU HD13 H 1 0.712 0.010 . 2 25 . . . 61 L MD1 . 17496 1 864 . 1 1 81 81 LEU C C 13 175.291 0.010 . 1 1 . . . 61 L C . 17496 1 865 . 1 1 81 81 LEU CA C 13 53.329 0.034 . 1 4 . . . 61 L CA . 17496 1 866 . 1 1 81 81 LEU CB C 13 42.821 0.011 . 1 10 . . . 61 L CB . 17496 1 867 . 1 1 81 81 LEU CD1 C 13 24.615 0.064 . 2 10 . . . 61 L CD1 . 17496 1 868 . 1 1 81 81 LEU N N 15 123.489 0.029 . 1 14 . . . 61 L N . 17496 1 869 . 1 1 82 82 TYR H H 1 8.502 0.015 . 1 20 . . . 62 Y HN . 17496 1 870 . 1 1 82 82 TYR HA H 1 4.862 0.013 . 1 8 . . . 62 Y HA . 17496 1 871 . 1 1 82 82 TYR HB2 H 1 2.987 0.015 . 2 8 . . . 62 Y HB2 . 17496 1 872 . 1 1 82 82 TYR HB3 H 1 3.045 0.016 . 2 15 . . . 62 Y HB3 . 17496 1 873 . 1 1 82 82 TYR HD1 H 1 7.101 0.004 . 3 28 . . . 62 Y HD1 . 17496 1 874 . 1 1 82 82 TYR HD2 H 1 7.101 0.004 . 3 28 . . . 62 Y HD2 . 17496 1 875 . 1 1 82 82 TYR HE1 H 1 6.671 0.007 . 3 23 . . . 62 Y HE1 . 17496 1 876 . 1 1 82 82 TYR HE2 H 1 6.671 0.007 . 3 23 . . . 62 Y HE2 . 17496 1 877 . 1 1 82 82 TYR C C 13 175.645 0.010 . 1 1 . . . 62 Y C . 17496 1 878 . 1 1 82 82 TYR CA C 13 57.227 0.023 . 1 4 . . . 62 Y CA . 17496 1 879 . 1 1 82 82 TYR CB C 13 37.338 0.017 . 1 11 . . . 62 Y CB . 17496 1 880 . 1 1 82 82 TYR CD1 C 13 133.509 0.032 . 3 19 . . . 62 Y CD1 . 17496 1 881 . 1 1 82 82 TYR CD2 C 13 133.509 0.032 . 3 19 . . . 62 Y CD2 . 17496 1 882 . 1 1 82 82 TYR CE1 C 13 117.942 0.069 . 3 17 . . . 62 Y CE1 . 17496 1 883 . 1 1 82 82 TYR CE2 C 13 117.942 0.069 . 3 17 . . . 62 Y CE2 . 17496 1 884 . 1 1 82 82 TYR N N 15 123.798 0.034 . 1 14 . . . 62 Y N . 17496 1 885 . 1 1 83 83 LEU H H 1 7.959 0.013 . 1 23 . . . 63 L HN . 17496 1 886 . 1 1 83 83 LEU HA H 1 4.433 0.015 . 1 15 . . . 63 L HA . 17496 1 887 . 1 1 83 83 LEU HB2 H 1 1.350 0.012 . 2 17 . . . 63 L HB2 . 17496 1 888 . 1 1 83 83 LEU HB3 H 1 1.597 0.011 . 2 18 . . . 63 L HB3 . 17496 1 889 . 1 1 83 83 LEU HG H 1 1.472 0.010 . 1 16 . . . 63 L HG . 17496 1 890 . 1 1 83 83 LEU HD11 H 1 0.614 0.011 . 2 15 . . . 63 L MD1 . 17496 1 891 . 1 1 83 83 LEU HD12 H 1 0.614 0.011 . 2 15 . . . 63 L MD1 . 17496 1 892 . 1 1 83 83 LEU HD13 H 1 0.614 0.011 . 2 15 . . . 63 L MD1 . 17496 1 893 . 1 1 83 83 LEU HD21 H 1 0.574 0.011 . 2 16 . . . 63 L MD2 . 17496 1 894 . 1 1 83 83 LEU HD22 H 1 0.574 0.011 . 2 16 . . . 63 L MD2 . 17496 1 895 . 1 1 83 83 LEU HD23 H 1 0.574 0.011 . 2 16 . . . 63 L MD2 . 17496 1 896 . 1 1 83 83 LEU C C 13 176.662 0.020 . 1 1 . . . 63 L C . 17496 1 897 . 1 1 83 83 LEU CA C 13 54.973 0.041 . 1 9 . . . 63 L CA . 17496 1 898 . 1 1 83 83 LEU CB C 13 41.624 0.027 . 1 16 . . . 63 L CB . 17496 1 899 . 1 1 83 83 LEU CG C 13 27.797 0.067 . 1 7 . . . 63 L CG . 17496 1 900 . 1 1 83 83 LEU CD1 C 13 25.508 0.020 . 2 8 . . . 63 L CD1 . 17496 1 901 . 1 1 83 83 LEU CD2 C 13 23.708 0.012 . 2 9 . . . 63 L CD2 . 17496 1 902 . 1 1 83 83 LEU N N 15 123.678 0.036 . 1 15 . . . 63 L N . 17496 1 903 . 1 1 84 84 GLY H H 1 7.980 0.017 . 1 16 . . . 64 G HN . 17496 1 904 . 1 1 84 84 GLY HA2 H 1 3.897 0.012 . 2 6 . . . 64 G HA2 . 17496 1 905 . 1 1 84 84 GLY HA3 H 1 4.098 0.015 . 2 7 . . . 64 G HA3 . 17496 1 906 . 1 1 84 84 GLY C C 13 173.538 0.060 . 1 1 . . . 64 G C . 17496 1 907 . 1 1 84 84 GLY CA C 13 44.710 0.006 . 1 9 . . . 64 G CA . 17496 1 908 . 1 1 84 84 GLY N N 15 107.604 0.054 . 1 11 . . . 64 G N . 17496 1 909 . 1 1 85 85 LEU H H 1 8.621 0.016 . 1 15 . . . 65 L HN . 17496 1 910 . 1 1 85 85 LEU HA H 1 4.150 0.010 . 1 15 . . . 65 L HA . 17496 1 911 . 1 1 85 85 LEU HB2 H 1 1.586 0.014 . 2 10 . . . 65 L HB2 . 17496 1 912 . 1 1 85 85 LEU HB3 H 1 1.690 0.011 . 2 13 . . . 65 L HB3 . 17496 1 913 . 1 1 85 85 LEU HG H 1 1.605 0.011 . 1 7 . . . 65 L HG . 17496 1 914 . 1 1 85 85 LEU HD11 H 1 0.906 0.018 . 2 6 . . . 65 L MD1 . 17496 1 915 . 1 1 85 85 LEU HD12 H 1 0.906 0.018 . 2 6 . . . 65 L MD1 . 17496 1 916 . 1 1 85 85 LEU HD13 H 1 0.906 0.018 . 2 6 . . . 65 L MD1 . 17496 1 917 . 1 1 85 85 LEU HD21 H 1 0.882 0.014 . 2 6 . . . 65 L MD2 . 17496 1 918 . 1 1 85 85 LEU HD22 H 1 0.882 0.014 . 2 6 . . . 65 L MD2 . 17496 1 919 . 1 1 85 85 LEU HD23 H 1 0.882 0.014 . 2 6 . . . 65 L MD2 . 17496 1 920 . 1 1 85 85 LEU C C 13 177.499 0.010 . 1 1 . . . 65 L C . 17496 1 921 . 1 1 85 85 LEU CA C 13 56.510 0.028 . 1 12 . . . 65 L CA . 17496 1 922 . 1 1 85 85 LEU CB C 13 41.230 0.013 . 1 11 . . . 65 L CB . 17496 1 923 . 1 1 85 85 LEU CG C 13 26.997 0.017 . 1 5 . . . 65 L CG . 17496 1 924 . 1 1 85 85 LEU CD1 C 13 24.869 0.013 . 2 2 . . . 65 L CD1 . 17496 1 925 . 1 1 85 85 LEU CD2 C 13 23.599 0.031 . 2 4 . . . 65 L CD2 . 17496 1 926 . 1 1 85 85 LEU N N 15 121.033 0.029 . 1 11 . . . 65 L N . 17496 1 927 . 1 1 86 86 ASP H H 1 8.592 0.014 . 1 16 . . . 66 D HN . 17496 1 928 . 1 1 86 86 ASP HA H 1 4.540 0.021 . 1 10 . . . 66 D HA . 17496 1 929 . 1 1 86 86 ASP HB2 H 1 2.771 0.001 . 2 2 . . . 66 D HB2 . 17496 1 930 . 1 1 86 86 ASP HB3 H 1 2.776 0.012 . 2 12 . . . 66 D HB3 . 17496 1 931 . 1 1 86 86 ASP C C 13 175.357 0.040 . 1 1 . . . 66 D C . 17496 1 932 . 1 1 86 86 ASP CA C 13 54.838 0.048 . 1 9 . . . 66 D CA . 17496 1 933 . 1 1 86 86 ASP CB C 13 40.734 0.027 . 1 8 . . . 66 D CB . 17496 1 934 . 1 1 86 86 ASP N N 15 116.121 0.020 . 1 11 . . . 66 D N . 17496 1 935 . 1 1 87 87 VAL H H 1 7.366 0.013 . 1 21 . . . 67 V HN . 17496 1 936 . 1 1 87 87 VAL HA H 1 3.810 0.016 . 1 10 . . . 67 V HA . 17496 1 937 . 1 1 87 87 VAL HB H 1 1.783 0.015 . 1 14 . . . 67 V HB . 17496 1 938 . 1 1 87 87 VAL HG11 H 1 0.247 0.009 . 1 28 . . . 67 V MG1 . 17496 1 939 . 1 1 87 87 VAL HG12 H 1 0.247 0.009 . 1 28 . . . 67 V MG1 . 17496 1 940 . 1 1 87 87 VAL HG13 H 1 0.247 0.009 . 1 28 . . . 67 V MG1 . 17496 1 941 . 1 1 87 87 VAL HG21 H 1 0.640 0.011 . 1 17 . . . 67 V MG2 . 17496 1 942 . 1 1 87 87 VAL HG22 H 1 0.640 0.011 . 1 17 . . . 67 V MG2 . 17496 1 943 . 1 1 87 87 VAL HG23 H 1 0.640 0.011 . 1 17 . . . 67 V MG2 . 17496 1 944 . 1 1 87 87 VAL C C 13 173.353 0.010 . 1 1 . . . 67 V C . 17496 1 945 . 1 1 87 87 VAL CA C 13 62.582 0.031 . 1 8 . . . 67 V CA . 17496 1 946 . 1 1 87 87 VAL CB C 13 32.477 0.006 . 1 4 . . . 67 V CB . 17496 1 947 . 1 1 87 87 VAL CG1 C 13 20.605 0.006 . 1 9 . . . 67 V CG1 . 17496 1 948 . 1 1 87 87 VAL CG2 C 13 20.938 0.008 . 1 13 . . . 67 V CG2 . 17496 1 949 . 1 1 87 87 VAL N N 15 119.563 0.019 . 1 14 . . . 67 V N . 17496 1 950 . 1 1 88 88 LEU H H 1 8.165 0.013 . 1 14 . . . 68 L HN . 17496 1 951 . 1 1 88 88 LEU C C 13 175.457 0.040 . 1 1 . . . 68 L C . 17496 1 952 . 1 1 88 88 LEU CA C 13 53.758 0.050 . 1 1 . . . 68 L CA . 17496 1 953 . 1 1 88 88 LEU N N 15 130.310 0.024 . 1 10 . . . 68 L N . 17496 1 954 . 1 1 89 89 ILE H H 1 8.696 0.001 . 1 2 . . . 69 I HN . 17496 1 955 . 1 1 89 89 ILE HA H 1 4.335 0.011 . 1 12 . . . 69 I HA . 17496 1 956 . 1 1 89 89 ILE HB H 1 1.820 0.013 . 1 11 . . . 69 I HB . 17496 1 957 . 1 1 89 89 ILE HG12 H 1 1.297 0.013 . 2 14 . . . 69 I HG12 . 17496 1 958 . 1 1 89 89 ILE HG13 H 1 1.430 0.012 . 2 9 . . . 69 I HG13 . 17496 1 959 . 1 1 89 89 ILE HG21 H 1 0.811 0.009 . 1 22 . . . 69 I MG . 17496 1 960 . 1 1 89 89 ILE HG22 H 1 0.811 0.009 . 1 22 . . . 69 I MG . 17496 1 961 . 1 1 89 89 ILE HG23 H 1 0.811 0.009 . 1 22 . . . 69 I MG . 17496 1 962 . 1 1 89 89 ILE HD11 H 1 0.732 0.009 . 1 21 . . . 69 I MD . 17496 1 963 . 1 1 89 89 ILE HD12 H 1 0.732 0.009 . 1 21 . . . 69 I MD . 17496 1 964 . 1 1 89 89 ILE HD13 H 1 0.732 0.009 . 1 21 . . . 69 I MD . 17496 1 965 . 1 1 89 89 ILE C C 13 173.713 0.010 . 1 1 . . . 69 I C . 17496 1 966 . 1 1 89 89 ILE CA C 13 59.681 0.018 . 1 9 . . . 69 I CA . 17496 1 967 . 1 1 89 89 ILE CB C 13 39.262 0.007 . 1 7 . . . 69 I CB . 17496 1 968 . 1 1 89 89 ILE CG1 C 13 28.079 0.015 . 1 9 . . . 69 I CG1 . 17496 1 969 . 1 1 89 89 ILE CG2 C 13 17.944 0.005 . 1 12 . . . 69 I CG2 . 17496 1 970 . 1 1 89 89 ILE CD1 C 13 13.567 0.010 . 1 9 . . . 69 I CD1 . 17496 1 971 . 1 1 89 89 ILE N N 15 125.059 0.022 . 1 2 . . . 69 I N . 17496 1 972 . 1 1 90 90 ARG H H 1 8.640 0.012 . 1 17 . . . 70 R HN . 17496 1 973 . 1 1 90 90 ARG HA H 1 5.417 0.009 . 1 31 . . . 70 R HA . 17496 1 974 . 1 1 90 90 ARG HB2 H 1 1.641 0.008 . 2 13 . . . 70 R HB2 . 17496 1 975 . 1 1 90 90 ARG HB3 H 1 1.802 0.013 . 2 16 . . . 70 R HB3 . 17496 1 976 . 1 1 90 90 ARG HG2 H 1 1.411 0.011 . 2 17 . . . 70 R HG2 . 17496 1 977 . 1 1 90 90 ARG HG3 H 1 1.570 0.013 . 2 6 . . . 70 R HG3 . 17496 1 978 . 1 1 90 90 ARG HD3 H 1 3.172 0.015 . 2 14 . . . 70 R HD3 . 17496 1 979 . 1 1 90 90 ARG HE H 1 7.393 0.026 . 1 11 . . . 70 R HE . 17496 1 980 . 1 1 90 90 ARG C C 13 175.566 0.010 . 1 1 . . . 70 R C . 17496 1 981 . 1 1 90 90 ARG CA C 13 54.133 0.030 . 1 21 . . . 70 R CA . 17496 1 982 . 1 1 90 90 ARG CB C 13 33.221 0.022 . 1 12 . . . 70 R CB . 17496 1 983 . 1 1 90 90 ARG CG C 13 27.797 0.031 . 1 10 . . . 70 R CG . 17496 1 984 . 1 1 90 90 ARG CD C 13 43.564 0.063 . 1 4 . . . 70 R CD . 17496 1 985 . 1 1 90 90 ARG N N 15 126.491 0.019 . 1 12 . . . 70 R N . 17496 1 986 . 1 1 90 90 ARG NE N 15 84.525 0.058 . 1 9 . . . 70 R NE . 17496 1 987 . 1 1 91 91 MET H H 1 8.481 0.012 . 1 27 . . . 71 M HN . 17496 1 988 . 1 1 91 91 MET HA H 1 4.956 0.017 . 1 16 . . . 71 M HA . 17496 1 989 . 1 1 91 91 MET HB2 H 1 1.610 0.015 . 2 21 . . . 71 M HB2 . 17496 1 990 . 1 1 91 91 MET HB3 H 1 2.101 0.008 . 2 15 . . . 71 M HB3 . 17496 1 991 . 1 1 91 91 MET HG3 H 1 2.279 0.010 . 2 22 . . . 71 M HG3 . 17496 1 992 . 1 1 91 91 MET HE1 H 1 1.789 0.011 . 1 20 . . . 71 M ME . 17496 1 993 . 1 1 91 91 MET HE2 H 1 1.789 0.011 . 1 20 . . . 71 M ME . 17496 1 994 . 1 1 91 91 MET HE3 H 1 1.789 0.011 . 1 20 . . . 71 M ME . 17496 1 995 . 1 1 91 91 MET C C 13 174.623 0.010 . 1 1 . . . 71 M C . 17496 1 996 . 1 1 91 91 MET CA C 13 54.912 0.034 . 1 10 . . . 71 M CA . 17496 1 997 . 1 1 91 91 MET CB C 13 38.259 0.016 . 1 20 . . . 71 M CB . 17496 1 998 . 1 1 91 91 MET CG C 13 32.516 0.008 . 1 9 . . . 71 M CG . 17496 1 999 . 1 1 91 91 MET CE C 13 17.181 0.010 . 1 9 . . . 71 M CE . 17496 1 1000 . 1 1 91 91 MET N N 15 117.992 0.032 . 1 17 . . . 71 M N . 17496 1 1001 . 1 1 92 92 GLU H H 1 8.969 0.012 . 1 32 . . . 72 E HN . 17496 1 1002 . 1 1 92 92 GLU HA H 1 5.132 0.012 . 1 18 . . . 72 E HA . 17496 1 1003 . 1 1 92 92 GLU HB2 H 1 2.485 0.013 . 2 7 . . . 72 E HB2 . 17496 1 1004 . 1 1 92 92 GLU HB3 H 1 2.243 0.008 . 2 8 . . . 72 E HB3 . 17496 1 1005 . 1 1 92 92 GLU HG2 H 1 2.255 0.010 . 2 12 . . . 72 E HG2 . 17496 1 1006 . 1 1 92 92 GLU HG3 H 1 2.477 0.010 . 2 9 . . . 72 E HG3 . 17496 1 1007 . 1 1 92 92 GLU C C 13 176.847 0.010 . 1 1 . . . 72 E C . 17496 1 1008 . 1 1 92 92 GLU CA C 13 56.388 0.028 . 1 12 . . . 72 E CA . 17496 1 1009 . 1 1 92 92 GLU CB C 13 30.832 0.014 . 1 7 . . . 72 E CB . 17496 1 1010 . 1 1 92 92 GLU CG C 13 36.824 0.024 . 1 13 . . . 72 E CG . 17496 1 1011 . 1 1 92 92 GLU N N 15 124.357 0.027 . 1 21 . . . 72 E N . 17496 1 1012 . 1 1 93 93 ILE H H 1 9.091 0.013 . 1 24 . . . 73 I HN . 17496 1 1013 . 1 1 93 93 ILE HA H 1 5.504 0.010 . 1 27 . . . 73 I HA . 17496 1 1014 . 1 1 93 93 ILE HB H 1 1.672 0.014 . 1 11 . . . 73 I HB . 17496 1 1015 . 1 1 93 93 ILE HG12 H 1 0.719 0.011 . 2 17 . . . 73 I HG12 . 17496 1 1016 . 1 1 93 93 ILE HG13 H 1 1.164 0.012 . 2 13 . . . 73 I HG13 . 17496 1 1017 . 1 1 93 93 ILE HG21 H 1 0.498 0.012 . 1 26 . . . 73 I MG . 17496 1 1018 . 1 1 93 93 ILE HG22 H 1 0.498 0.012 . 1 26 . . . 73 I MG . 17496 1 1019 . 1 1 93 93 ILE HG23 H 1 0.498 0.012 . 1 26 . . . 73 I MG . 17496 1 1020 . 1 1 93 93 ILE HD11 H 1 -0.431 0.011 . 1 27 . . . 73 I MD . 17496 1 1021 . 1 1 93 93 ILE HD12 H 1 -0.431 0.011 . 1 27 . . . 73 I MD . 17496 1 1022 . 1 1 93 93 ILE HD13 H 1 -0.431 0.011 . 1 27 . . . 73 I MD . 17496 1 1023 . 1 1 93 93 ILE C C 13 173.878 0.010 . 1 1 . . . 73 I C . 17496 1 1024 . 1 1 93 93 ILE CA C 13 59.039 0.041 . 1 19 . . . 73 I CA . 17496 1 1025 . 1 1 93 93 ILE CB C 13 42.669 0.060 . 1 1 . . . 73 I CB . 17496 1 1026 . 1 1 93 93 ILE CG1 C 13 25.628 0.023 . 1 10 . . . 73 I CG1 . 17496 1 1027 . 1 1 93 93 ILE CG2 C 13 18.837 0.024 . 1 7 . . . 73 I CG2 . 17496 1 1028 . 1 1 93 93 ILE CD1 C 13 12.547 0.007 . 1 9 . . . 73 I CD1 . 17496 1 1029 . 1 1 93 93 ILE N N 15 119.603 0.044 . 1 17 . . . 73 I N . 17496 1 1030 . 1 1 94 94 SER H H 1 9.411 0.012 . 1 29 . . . 74 S HN . 17496 1 1031 . 1 1 94 94 SER HA H 1 5.210 0.014 . 1 14 . . . 74 S HA . 17496 1 1032 . 1 1 94 94 SER HB2 H 1 3.840 0.013 . 2 11 . . . 74 S HB2 . 17496 1 1033 . 1 1 94 94 SER HB3 H 1 3.951 0.013 . 2 9 . . . 74 S HB3 . 17496 1 1034 . 1 1 94 94 SER C C 13 173.911 0.010 . 1 1 . . . 74 S C . 17496 1 1035 . 1 1 94 94 SER CA C 13 56.218 0.010 . 1 8 . . . 74 S CA . 17496 1 1036 . 1 1 94 94 SER CB C 13 65.791 0.109 . 1 8 . . . 74 S CB . 17496 1 1037 . 1 1 94 94 SER N N 15 114.919 0.023 . 1 22 . . . 74 S N . 17496 1 1038 . 1 1 95 95 LEU H H 1 9.212 0.012 . 1 21 . . . 75 L HN . 17496 1 1039 . 1 1 95 95 LEU HA H 1 3.583 0.011 . 1 20 . . . 75 L HA . 17496 1 1040 . 1 1 95 95 LEU HB2 H 1 1.126 0.013 . 2 16 . . . 75 L HB2 . 17496 1 1041 . 1 1 95 95 LEU HB3 H 1 1.878 0.013 . 2 12 . . . 75 L HB3 . 17496 1 1042 . 1 1 95 95 LEU HG H 1 0.926 0.016 . 1 12 . . . 75 L HG . 17496 1 1043 . 1 1 95 95 LEU HD11 H 1 0.701 0.010 . 2 31 . . . 75 L MD1 . 17496 1 1044 . 1 1 95 95 LEU HD12 H 1 0.701 0.010 . 2 31 . . . 75 L MD1 . 17496 1 1045 . 1 1 95 95 LEU HD13 H 1 0.701 0.010 . 2 31 . . . 75 L MD1 . 17496 1 1046 . 1 1 95 95 LEU HD21 H 1 -0.181 0.011 . 2 39 . . . 75 L MD2 . 17496 1 1047 . 1 1 95 95 LEU HD22 H 1 -0.181 0.011 . 2 39 . . . 75 L MD2 . 17496 1 1048 . 1 1 95 95 LEU HD23 H 1 -0.181 0.011 . 2 39 . . . 75 L MD2 . 17496 1 1049 . 1 1 95 95 LEU C C 13 175.191 0.010 . 1 1 . . . 75 L C . 17496 1 1050 . 1 1 95 95 LEU CA C 13 56.513 0.019 . 1 15 . . . 75 L CA . 17496 1 1051 . 1 1 95 95 LEU CB C 13 41.994 0.019 . 1 13 . . . 75 L CB . 17496 1 1052 . 1 1 95 95 LEU CG C 13 26.764 0.022 . 1 4 . . . 75 L CG . 17496 1 1053 . 1 1 95 95 LEU CD1 C 13 26.738 0.014 . 2 11 . . . 75 L CD1 . 17496 1 1054 . 1 1 95 95 LEU CD2 C 13 23.769 0.011 . 2 14 . . . 75 L CD2 . 17496 1 1055 . 1 1 95 95 LEU N N 15 126.303 0.022 . 1 17 . . . 75 L N . 17496 1 1056 . 1 1 96 96 ALA H H 1 9.340 0.014 . 1 25 . . . 76 A HN . 17496 1 1057 . 1 1 96 96 ALA HA H 1 4.601 0.024 . 1 15 . . . 76 A HA . 17496 1 1058 . 1 1 96 96 ALA HB1 H 1 1.428 0.016 . 1 33 . . . 76 A MB . 17496 1 1059 . 1 1 96 96 ALA HB2 H 1 1.428 0.016 . 1 33 . . . 76 A MB . 17496 1 1060 . 1 1 96 96 ALA HB3 H 1 1.428 0.016 . 1 33 . . . 76 A MB . 17496 1 1061 . 1 1 96 96 ALA C C 13 177.384 0.010 . 1 1 . . . 76 A C . 17496 1 1062 . 1 1 96 96 ALA CA C 13 53.335 0.029 . 1 8 . . . 76 A CA . 17496 1 1063 . 1 1 96 96 ALA CB C 13 19.892 0.012 . 1 14 . . . 76 A CB . 17496 1 1064 . 1 1 96 96 ALA N N 15 134.818 0.024 . 1 16 . . . 76 A N . 17496 1 1065 . 1 1 97 97 TRP H H 1 7.436 0.014 . 1 30 . . . 77 W HN . 17496 1 1066 . 1 1 97 97 TRP HA H 1 4.493 0.011 . 1 13 . . . 77 W HA . 17496 1 1067 . 1 1 97 97 TRP HB2 H 1 3.114 0.011 . 2 13 . . . 77 W HB2 . 17496 1 1068 . 1 1 97 97 TRP HB3 H 1 3.439 0.011 . 2 17 . . . 77 W HB3 . 17496 1 1069 . 1 1 97 97 TRP HD1 H 1 6.357 0.015 . 1 32 . . . 77 W HD1 . 17496 1 1070 . 1 1 97 97 TRP HE1 H 1 11.582 0.019 . 1 45 . . . 77 W HE1 . 17496 1 1071 . 1 1 97 97 TRP HE3 H 1 6.964 0.013 . 1 26 . . . 77 W HE3 . 17496 1 1072 . 1 1 97 97 TRP HZ2 H 1 7.132 0.016 . 1 27 . . . 77 W HZ2 . 17496 1 1073 . 1 1 97 97 TRP HZ3 H 1 6.856 0.011 . 1 22 . . . 77 W HZ3 . 17496 1 1074 . 1 1 97 97 TRP HH2 H 1 6.768 0.023 . 1 32 . . . 77 W HH2 . 17496 1 1075 . 1 1 97 97 TRP C C 13 171.714 0.010 . 1 1 . . . 77 W C . 17496 1 1076 . 1 1 97 97 TRP CA C 13 56.014 0.021 . 1 7 . . . 77 W CA . 17496 1 1077 . 1 1 97 97 TRP CB C 13 30.032 0.010 . 1 11 . . . 77 W CB . 17496 1 1078 . 1 1 97 97 TRP CD1 C 13 126.120 0.048 . 1 18 . . . 77 W CD1 . 17496 1 1079 . 1 1 97 97 TRP CE3 C 13 118.849 0.048 . 1 14 . . . 77 W CE3 . 17496 1 1080 . 1 1 97 97 TRP CZ2 C 13 115.278 0.033 . 1 14 . . . 77 W CZ2 . 17496 1 1081 . 1 1 97 97 TRP CZ3 C 13 120.823 0.053 . 1 13 . . . 77 W CZ3 . 17496 1 1082 . 1 1 97 97 TRP CH2 C 13 124.584 0.052 . 1 21 . . . 77 W CH2 . 17496 1 1083 . 1 1 97 97 TRP N N 15 114.810 0.017 . 1 18 . . . 77 W N . 17496 1 1084 . 1 1 97 97 TRP NE1 N 15 136.952 0.034 . 1 12 . . . 77 W NE1 . 17496 1 1085 . 1 1 98 98 ALA H H 1 8.226 0.017 . 1 24 . . . 78 A HN . 17496 1 1086 . 1 1 98 98 ALA HA H 1 4.767 0.011 . 1 15 . . . 78 A HA . 17496 1 1087 . 1 1 98 98 ALA HB1 H 1 1.135 0.010 . 1 17 . . . 78 A MB . 17496 1 1088 . 1 1 98 98 ALA HB2 H 1 1.135 0.010 . 1 17 . . . 78 A MB . 17496 1 1089 . 1 1 98 98 ALA HB3 H 1 1.135 0.010 . 1 17 . . . 78 A MB . 17496 1 1090 . 1 1 98 98 ALA C C 13 176.594 0.010 . 1 1 . . . 78 A C . 17496 1 1091 . 1 1 98 98 ALA CA C 13 51.534 0.011 . 1 8 . . . 78 A CA . 17496 1 1092 . 1 1 98 98 ALA CB C 13 22.423 0.018 . 1 10 . . . 78 A CB . 17496 1 1093 . 1 1 98 98 ALA N N 15 119.995 0.014 . 1 14 . . . 78 A N . 17496 1 1094 . 1 1 99 99 ARG H H 1 8.275 0.013 . 1 30 . . . 79 R HN . 17496 1 1095 . 1 1 99 99 ARG HA H 1 4.551 0.014 . 1 12 . . . 79 R HA . 17496 1 1096 . 1 1 99 99 ARG HB2 H 1 2.086 0.018 . 2 12 . . . 79 R HB2 . 17496 1 1097 . 1 1 99 99 ARG HB3 H 1 2.123 0.010 . 2 11 . . . 79 R HB3 . 17496 1 1098 . 1 1 99 99 ARG HG3 H 1 1.748 0.018 . 2 18 . . . 79 R HG3 . 17496 1 1099 . 1 1 99 99 ARG HD3 H 1 3.141 0.020 . 2 13 . . . 79 R HD3 . 17496 1 1100 . 1 1 99 99 ARG HE H 1 7.135 0.021 . 1 5 . . . 79 R HE . 17496 1 1101 . 1 1 99 99 ARG C C 13 175.304 0.010 . 1 1 . . . 79 R C . 17496 1 1102 . 1 1 99 99 ARG CA C 13 56.984 0.012 . 1 8 . . . 79 R CA . 17496 1 1103 . 1 1 99 99 ARG CB C 13 32.974 0.009 . 1 13 . . . 79 R CB . 17496 1 1104 . 1 1 99 99 ARG CG C 13 26.965 0.023 . 1 8 . . . 79 R CG . 17496 1 1105 . 1 1 99 99 ARG CD C 13 43.934 0.035 . 1 3 . . . 79 R CD . 17496 1 1106 . 1 1 99 99 ARG N N 15 122.731 0.037 . 1 21 . . . 79 R N . 17496 1 1107 . 1 1 99 99 ARG NE N 15 85.052 0.017 . 1 5 . . . 79 R NE . 17496 1 1108 . 1 1 100 100 ASP H H 1 9.233 0.012 . 1 21 . . . 80 D HN . 17496 1 1109 . 1 1 100 100 ASP HA H 1 4.367 0.011 . 1 12 . . . 80 D HA . 17496 1 1110 . 1 1 100 100 ASP HB2 H 1 2.685 0.015 . 2 9 . . . 80 D HB2 . 17496 1 1111 . 1 1 100 100 ASP HB3 H 1 3.012 0.015 . 2 11 . . . 80 D HB3 . 17496 1 1112 . 1 1 100 100 ASP C C 13 175.027 0.010 . 1 1 . . . 80 D C . 17496 1 1113 . 1 1 100 100 ASP CA C 13 55.716 0.022 . 1 8 . . . 80 D CA . 17496 1 1114 . 1 1 100 100 ASP CB C 13 39.863 0.010 . 1 7 . . . 80 D CB . 17496 1 1115 . 1 1 100 100 ASP N N 15 122.841 0.023 . 1 14 . . . 80 D N . 17496 1 1116 . 1 1 101 101 GLY H H 1 8.297 0.017 . 1 29 . . . 81 G HN . 17496 1 1117 . 1 1 101 101 GLY HA2 H 1 3.456 0.017 . 2 13 . . . 81 G HA2 . 17496 1 1118 . 1 1 101 101 GLY HA3 H 1 4.109 0.018 . 2 13 . . . 81 G HA3 . 17496 1 1119 . 1 1 101 101 GLY C C 13 173.937 0.060 . 1 1 . . . 81 G C . 17496 1 1120 . 1 1 101 101 GLY CA C 13 46.183 0.020 . 1 15 . . . 81 G CA . 17496 1 1121 . 1 1 101 101 GLY N N 15 103.756 0.030 . 1 22 . . . 81 G N . 17496 1 1122 . 1 1 102 102 LEU H H 1 8.109 0.012 . 1 36 . . . 82 L HN . 17496 1 1123 . 1 1 102 102 LEU HA H 1 4.729 0.013 . 1 13 . . . 82 L HA . 17496 1 1124 . 1 1 102 102 LEU HB2 H 1 1.344 0.016 . 2 13 . . . 82 L HB2 . 17496 1 1125 . 1 1 102 102 LEU HB3 H 1 2.113 0.012 . 2 12 . . . 82 L HB3 . 17496 1 1126 . 1 1 102 102 LEU HG H 1 1.542 0.014 . 1 17 . . . 82 L HG . 17496 1 1127 . 1 1 102 102 LEU HD11 H 1 0.999 0.009 . 2 13 . . . 82 L MD1 . 17496 1 1128 . 1 1 102 102 LEU HD12 H 1 0.999 0.009 . 2 13 . . . 82 L MD1 . 17496 1 1129 . 1 1 102 102 LEU HD13 H 1 0.999 0.009 . 2 13 . . . 82 L MD1 . 17496 1 1130 . 1 1 102 102 LEU HD21 H 1 0.560 0.008 . 2 26 . . . 82 L MD2 . 17496 1 1131 . 1 1 102 102 LEU HD22 H 1 0.560 0.008 . 2 26 . . . 82 L MD2 . 17496 1 1132 . 1 1 102 102 LEU HD23 H 1 0.560 0.008 . 2 26 . . . 82 L MD2 . 17496 1 1133 . 1 1 102 102 LEU C C 13 174.842 0.010 . 1 1 . . . 82 L C . 17496 1 1134 . 1 1 102 102 LEU CA C 13 53.566 0.026 . 1 8 . . . 82 L CA . 17496 1 1135 . 1 1 102 102 LEU CB C 13 44.629 0.013 . 1 10 . . . 82 L CB . 17496 1 1136 . 1 1 102 102 LEU CG C 13 26.746 0.047 . 1 7 . . . 82 L CG . 17496 1 1137 . 1 1 102 102 LEU CD1 C 13 25.667 0.008 . 2 4 . . . 82 L CD1 . 17496 1 1138 . 1 1 102 102 LEU CD2 C 13 22.659 0.012 . 2 14 . . . 82 L CD2 . 17496 1 1139 . 1 1 102 102 LEU N N 15 124.780 0.022 . 1 23 . . . 82 L N . 17496 1 1140 . 1 1 103 103 LEU H H 1 8.258 0.012 . 1 28 . . . 83 L HN . 17496 1 1141 . 1 1 103 103 LEU HA H 1 3.824 0.014 . 1 16 . . . 83 L HA . 17496 1 1142 . 1 1 103 103 LEU HB2 H 1 -0.028 0.010 . 2 22 . . . 83 L HB2 . 17496 1 1143 . 1 1 103 103 LEU HB3 H 1 1.064 0.011 . 2 13 . . . 83 L HB3 . 17496 1 1144 . 1 1 103 103 LEU HG H 1 0.463 0.018 . 1 13 . . . 83 L HG . 17496 1 1145 . 1 1 103 103 LEU HD11 H 1 0.137 0.010 . 2 37 . . . 83 L MD1 . 17496 1 1146 . 1 1 103 103 LEU HD12 H 1 0.137 0.010 . 2 37 . . . 83 L MD1 . 17496 1 1147 . 1 1 103 103 LEU HD13 H 1 0.137 0.010 . 2 37 . . . 83 L MD1 . 17496 1 1148 . 1 1 103 103 LEU HD21 H 1 -0.883 0.010 . 2 36 . . . 83 L MD2 . 17496 1 1149 . 1 1 103 103 LEU HD22 H 1 -0.883 0.010 . 2 36 . . . 83 L MD2 . 17496 1 1150 . 1 1 103 103 LEU HD23 H 1 -0.883 0.010 . 2 36 . . . 83 L MD2 . 17496 1 1151 . 1 1 103 103 LEU C C 13 172.641 0.010 . 1 1 . . . 83 L C . 17496 1 1152 . 1 1 103 103 LEU CA C 13 52.830 0.013 . 1 7 . . . 83 L CA . 17496 1 1153 . 1 1 103 103 LEU CB C 13 44.213 0.019 . 1 16 . . . 83 L CB . 17496 1 1154 . 1 1 103 103 LEU CG C 13 25.898 0.015 . 1 5 . . . 83 L CG . 17496 1 1155 . 1 1 103 103 LEU CD1 C 13 22.967 0.010 . 2 11 . . . 83 L CD1 . 17496 1 1156 . 1 1 103 103 LEU CD2 C 13 24.497 0.006 . 2 8 . . . 83 L CD2 . 17496 1 1157 . 1 1 103 103 LEU N N 15 119.737 0.074 . 1 22 . . . 83 L N . 17496 1 1158 . 1 1 104 104 GLY H H 1 6.710 0.013 . 1 31 . . . 84 G HN . 17496 1 1159 . 1 1 104 104 GLY HA2 H 1 3.981 0.017 . 2 11 . . . 84 G HA2 . 17496 1 1160 . 1 1 104 104 GLY HA3 H 1 1.933 0.014 . 2 15 . . . 84 G HA3 . 17496 1 1161 . 1 1 104 104 GLY C C 13 172.460 0.060 . 1 1 . . . 84 G C . 17496 1 1162 . 1 1 104 104 GLY CA C 13 42.957 0.024 . 1 11 . . . 84 G CA . 17496 1 1163 . 1 1 104 104 GLY N N 15 109.655 0.025 . 1 22 . . . 84 G N . 17496 1 1164 . 1 1 105 105 PHE H H 1 8.197 0.015 . 1 26 . . . 85 F HN . 17496 1 1165 . 1 1 105 105 PHE HA H 1 4.819 0.010 . 1 17 . . . 85 F HA . 17496 1 1166 . 1 1 105 105 PHE HB2 H 1 2.342 0.015 . 2 6 . . . 85 F HB2 . 17496 1 1167 . 1 1 105 105 PHE HB3 H 1 2.420 0.014 . 2 4 . . . 85 F HB3 . 17496 1 1168 . 1 1 105 105 PHE HD1 H 1 6.432 0.005 . 3 30 . . . 85 F HD1 . 17496 1 1169 . 1 1 105 105 PHE HD2 H 1 6.432 0.005 . 3 30 . . . 85 F HD2 . 17496 1 1170 . 1 1 105 105 PHE HE1 H 1 6.207 0.009 . 3 20 . . . 85 F HE1 . 17496 1 1171 . 1 1 105 105 PHE HE2 H 1 6.207 0.009 . 3 20 . . . 85 F HE2 . 17496 1 1172 . 1 1 105 105 PHE HZ H 1 6.042 0.008 . 1 27 . . . 85 F HZ . 17496 1 1173 . 1 1 105 105 PHE C C 13 173.369 0.010 . 1 1 . . . 85 F C . 17496 1 1174 . 1 1 105 105 PHE CA C 13 56.286 0.056 . 1 4 . . . 85 F CA . 17496 1 1175 . 1 1 105 105 PHE CB C 13 43.150 0.010 . 1 2 . . . 85 F CB . 17496 1 1176 . 1 1 105 105 PHE CD1 C 13 131.207 0.028 . 3 23 . . . 85 F CD1 . 17496 1 1177 . 1 1 105 105 PHE CD2 C 13 131.207 0.028 . 3 23 . . . 85 F CD2 . 17496 1 1178 . 1 1 105 105 PHE CE1 C 13 131.108 0.069 . 3 13 . . . 85 F CE1 . 17496 1 1179 . 1 1 105 105 PHE CE2 C 13 131.108 0.069 . 3 13 . . . 85 F CE2 . 17496 1 1180 . 1 1 105 105 PHE CZ C 13 128.349 0.035 . 1 19 . . . 85 F CZ . 17496 1 1181 . 1 1 105 105 PHE N N 15 119.962 0.022 . 1 19 . . . 85 F N . 17496 1 1182 . 1 1 106 106 GLU H H 1 8.942 0.014 . 1 31 . . . 86 E HN . 17496 1 1183 . 1 1 106 106 GLU HA H 1 4.461 0.022 . 1 11 . . . 86 E HA . 17496 1 1184 . 1 1 106 106 GLU HB2 H 1 2.216 0.005 . 2 2 . . . 86 E HB2 . 17496 1 1185 . 1 1 106 106 GLU HB3 H 1 2.013 0.025 . 2 10 . . . 86 E HB3 . 17496 1 1186 . 1 1 106 106 GLU C C 13 175.854 0.010 . 1 1 . . . 86 E C . 17496 1 1187 . 1 1 106 106 GLU CA C 13 54.542 0.031 . 1 6 . . . 86 E CA . 17496 1 1188 . 1 1 106 106 GLU CB C 13 32.635 0.044 . 1 4 . . . 86 E CB . 17496 1 1189 . 1 1 106 106 GLU N N 15 119.932 0.030 . 1 23 . . . 86 E N . 17496 1 1190 . 1 1 107 107 CYS H H 1 8.007 0.014 . 1 21 . . . 87 C HN . 17496 1 1191 . 1 1 107 107 CYS HA H 1 4.279 0.011 . 1 12 . . . 87 C HA . 17496 1 1192 . 1 1 107 107 CYS HB2 H 1 2.208 0.014 . 2 13 . . . 87 C HB2 . 17496 1 1193 . 1 1 107 107 CYS HB3 H 1 2.382 0.015 . 2 11 . . . 87 C HB3 . 17496 1 1194 . 1 1 107 107 CYS C C 13 173.449 0.010 . 1 1 . . . 87 C C . 17496 1 1195 . 1 1 107 107 CYS CA C 13 59.457 0.024 . 1 6 . . . 87 C CA . 17496 1 1196 . 1 1 107 107 CYS CB C 13 27.585 0.030 . 1 9 . . . 87 C CB . 17496 1 1197 . 1 1 107 107 CYS N N 15 127.699 0.025 . 1 14 . . . 87 C N . 17496 1 1198 . 1 1 108 108 GLN H H 1 9.375 0.013 . 1 25 . . . 88 Q HN . 17496 1 1199 . 1 1 108 108 GLN HA H 1 4.481 0.010 . 1 17 . . . 88 Q HA . 17496 1 1200 . 1 1 108 108 GLN HB2 H 1 1.652 0.011 . 2 15 . . . 88 Q HB2 . 17496 1 1201 . 1 1 108 108 GLN HB3 H 1 2.182 0.010 . 2 8 . . . 88 Q HB3 . 17496 1 1202 . 1 1 108 108 GLN HG2 H 1 2.331 0.014 . 2 10 . . . 88 Q HG2 . 17496 1 1203 . 1 1 108 108 GLN HG3 H 1 2.491 0.011 . 2 17 . . . 88 Q HG3 . 17496 1 1204 . 1 1 108 108 GLN HE21 H 1 7.471 0.010 . 2 16 . . . 88 Q HE21 . 17496 1 1205 . 1 1 108 108 GLN HE22 H 1 6.732 0.012 . 2 19 . . . 88 Q HE22 . 17496 1 1206 . 1 1 108 108 GLN C C 13 176.470 0.010 . 1 1 . . . 88 Q C . 17496 1 1207 . 1 1 108 108 GLN CA C 13 55.695 0.018 . 1 12 . . . 88 Q CA . 17496 1 1208 . 1 1 108 108 GLN CB C 13 30.111 0.036 . 1 9 . . . 88 Q CB . 17496 1 1209 . 1 1 108 108 GLN CG C 13 32.687 0.017 . 1 13 . . . 88 Q CG . 17496 1 1210 . 1 1 108 108 GLN N N 15 126.227 0.017 . 1 16 . . . 88 Q N . 17496 1 1211 . 1 1 108 108 GLN NE2 N 15 111.950 0.029 . 1 24 . . . 88 Q NE2 . 17496 1 1212 . 1 1 109 109 HIS H H 1 7.879 0.011 . 1 29 . . . 89 H HN . 17496 1 1213 . 1 1 109 109 HIS HA H 1 4.752 0.012 . 1 12 . . . 89 H HA . 17496 1 1214 . 1 1 109 109 HIS HB2 H 1 2.979 0.010 . 2 17 . . . 89 H HB2 . 17496 1 1215 . 1 1 109 109 HIS HB3 H 1 3.258 0.012 . 2 15 . . . 89 H HB3 . 17496 1 1216 . 1 1 109 109 HIS HD2 H 1 7.138 0.005 . 1 14 . . . 89 H HD2 . 17496 1 1217 . 1 1 109 109 HIS HE1 H 1 8.192 0.002 . 1 4 . . . 89 H HE1 . 17496 1 1218 . 1 1 109 109 HIS C C 13 171.866 0.010 . 1 1 . . . 89 H C . 17496 1 1219 . 1 1 109 109 HIS CA C 13 57.376 0.033 . 1 8 . . . 89 H CA . 17496 1 1220 . 1 1 109 109 HIS CB C 13 32.449 0.006 . 1 14 . . . 89 H CB . 17496 1 1221 . 1 1 109 109 HIS CD2 C 13 120.407 0.051 . 1 11 . . . 89 H CD2 . 17496 1 1222 . 1 1 109 109 HIS CE1 C 13 137.512 0.043 . 1 4 . . . 89 H CE1 . 17496 1 1223 . 1 1 109 109 HIS N N 15 116.929 0.022 . 1 21 . . . 89 H N . 17496 1 1224 . 1 1 110 110 ILE H H 1 7.923 0.014 . 1 19 . . . 90 I HN . 17496 1 1225 . 1 1 110 110 ILE HA H 1 4.496 0.013 . 1 11 . . . 90 I HA . 17496 1 1226 . 1 1 110 110 ILE HB H 1 1.765 0.012 . 1 10 . . . 90 I HB . 17496 1 1227 . 1 1 110 110 ILE HG12 H 1 1.341 0.014 . 2 12 . . . 90 I HG12 . 17496 1 1228 . 1 1 110 110 ILE HG13 H 1 1.975 0.012 . 2 11 . . . 90 I HG13 . 17496 1 1229 . 1 1 110 110 ILE HG21 H 1 0.886 0.010 . 1 18 . . . 90 I MG . 17496 1 1230 . 1 1 110 110 ILE HG22 H 1 0.886 0.010 . 1 18 . . . 90 I MG . 17496 1 1231 . 1 1 110 110 ILE HG23 H 1 0.886 0.010 . 1 18 . . . 90 I MG . 17496 1 1232 . 1 1 110 110 ILE HD11 H 1 0.747 0.010 . 1 20 . . . 90 I MD . 17496 1 1233 . 1 1 110 110 ILE HD12 H 1 0.747 0.010 . 1 20 . . . 90 I MD . 17496 1 1234 . 1 1 110 110 ILE HD13 H 1 0.747 0.010 . 1 20 . . . 90 I MD . 17496 1 1235 . 1 1 110 110 ILE C C 13 172.409 0.010 . 1 1 . . . 90 I C . 17496 1 1236 . 1 1 110 110 ILE CA C 13 60.410 0.023 . 1 9 . . . 90 I CA . 17496 1 1237 . 1 1 110 110 ILE CB C 13 41.041 0.006 . 1 5 . . . 90 I CB . 17496 1 1238 . 1 1 110 110 ILE CG1 C 13 28.170 0.038 . 1 6 . . . 90 I CG1 . 17496 1 1239 . 1 1 110 110 ILE CG2 C 13 14.907 0.006 . 1 8 . . . 90 I CG2 . 17496 1 1240 . 1 1 110 110 ILE CD1 C 13 14.726 0.019 . 1 10 . . . 90 I CD1 . 17496 1 1241 . 1 1 110 110 ILE N N 15 125.272 0.019 . 1 14 . . . 90 I N . 17496 1 1242 . 1 1 111 111 ASP H H 1 8.369 0.013 . 1 30 . . . 91 D HN . 17496 1 1243 . 1 1 111 111 ASP HA H 1 4.678 0.015 . 1 12 . . . 91 D HA . 17496 1 1244 . 1 1 111 111 ASP HB2 H 1 2.803 0.009 . 2 12 . . . 91 D HB2 . 17496 1 1245 . 1 1 111 111 ASP HB3 H 1 3.078 0.013 . 2 11 . . . 91 D HB3 . 17496 1 1246 . 1 1 111 111 ASP C C 13 175.709 0.010 . 1 1 . . . 91 D C . 17496 1 1247 . 1 1 111 111 ASP CA C 13 53.623 0.015 . 1 7 . . . 91 D CA . 17496 1 1248 . 1 1 111 111 ASP CB C 13 42.312 0.006 . 1 12 . . . 91 D CB . 17496 1 1249 . 1 1 111 111 ASP N N 15 125.343 0.050 . 1 24 . . . 91 D N . 17496 1 1250 . 1 1 112 112 LEU H H 1 8.571 0.013 . 1 20 . . . 92 L HN . 17496 1 1251 . 1 1 112 112 LEU HA H 1 4.076 0.013 . 1 9 . . . 92 L HA . 17496 1 1252 . 1 1 112 112 LEU HB2 H 1 1.654 0.011 . 2 9 . . . 92 L HB2 . 17496 1 1253 . 1 1 112 112 LEU HB3 H 1 1.775 0.014 . 2 11 . . . 92 L HB3 . 17496 1 1254 . 1 1 112 112 LEU HG H 1 1.761 0.011 . 1 10 . . . 92 L HG . 17496 1 1255 . 1 1 112 112 LEU HD11 H 1 0.952 0.012 . 2 4 . . . 92 L MD1 . 17496 1 1256 . 1 1 112 112 LEU HD12 H 1 0.952 0.012 . 2 4 . . . 92 L MD1 . 17496 1 1257 . 1 1 112 112 LEU HD13 H 1 0.952 0.012 . 2 4 . . . 92 L MD1 . 17496 1 1258 . 1 1 112 112 LEU C C 13 179.565 0.010 . 1 1 . . . 92 L C . 17496 1 1259 . 1 1 112 112 LEU CA C 13 58.326 0.048 . 1 6 . . . 92 L CA . 17496 1 1260 . 1 1 112 112 LEU CB C 13 42.072 0.034 . 1 11 . . . 92 L CB . 17496 1 1261 . 1 1 112 112 LEU CG C 13 27.125 0.033 . 1 4 . . . 92 L CG . 17496 1 1262 . 1 1 112 112 LEU CD1 C 13 24.515 0.060 . 2 1 . . . 92 L CD1 . 17496 1 1263 . 1 1 112 112 LEU N N 15 120.016 0.017 . 1 11 . . . 92 L N . 17496 1 1264 . 1 1 113 113 ASP H H 1 8.520 0.012 . 1 18 . . . 93 D HN . 17496 1 1265 . 1 1 113 113 ASP HA H 1 4.410 0.013 . 1 14 . . . 93 D HA . 17496 1 1266 . 1 1 113 113 ASP HB2 H 1 2.728 0.012 . 2 8 . . . 93 D HB2 . 17496 1 1267 . 1 1 113 113 ASP HB3 H 1 2.805 0.011 . 2 6 . . . 93 D HB3 . 17496 1 1268 . 1 1 113 113 ASP C C 13 178.653 0.010 . 1 1 . . . 93 D C . 17496 1 1269 . 1 1 113 113 ASP CA C 13 57.528 0.010 . 1 8 . . . 93 D CA . 17496 1 1270 . 1 1 113 113 ASP CB C 13 40.387 0.016 . 1 9 . . . 93 D CB . 17496 1 1271 . 1 1 113 113 ASP N N 15 120.338 0.020 . 1 14 . . . 93 D N . 17496 1 1272 . 1 1 114 114 SER H H 1 8.448 0.013 . 1 19 . . . 94 S HN . 17496 1 1273 . 1 1 114 114 SER HA H 1 4.412 0.017 . 1 8 . . . 94 S HA . 17496 1 1274 . 1 1 114 114 SER HB2 H 1 3.885 0.015 . 2 6 . . . 94 S HB2 . 17496 1 1275 . 1 1 114 114 SER HB3 H 1 4.276 0.014 . 2 6 . . . 94 S HB3 . 17496 1 1276 . 1 1 114 114 SER C C 13 176.268 0.040 . 1 1 . . . 94 S C . 17496 1 1277 . 1 1 114 114 SER CA C 13 63.196 0.081 . 1 7 . . . 94 S CA . 17496 1 1278 . 1 1 114 114 SER CB C 13 62.966 0.041 . 1 3 . . . 94 S CB . 17496 1 1279 . 1 1 114 114 SER N N 15 118.395 0.026 . 1 15 . . . 94 S N . 17496 1 1280 . 1 1 115 115 ILE H H 1 8.508 0.017 . 1 19 . . . 95 I HN . 17496 1 1281 . 1 1 115 115 ILE HA H 1 3.754 0.010 . 1 17 . . . 95 I HA . 17496 1 1282 . 1 1 115 115 ILE HB H 1 1.906 0.011 . 1 20 . . . 95 I HB . 17496 1 1283 . 1 1 115 115 ILE HG12 H 1 1.126 0.012 . 2 17 . . . 95 I HG12 . 17496 1 1284 . 1 1 115 115 ILE HG13 H 1 1.649 0.012 . 2 15 . . . 95 I HG13 . 17496 1 1285 . 1 1 115 115 ILE HG21 H 1 0.977 0.010 . 1 20 . . . 95 I MG . 17496 1 1286 . 1 1 115 115 ILE HG22 H 1 0.977 0.010 . 1 20 . . . 95 I MG . 17496 1 1287 . 1 1 115 115 ILE HG23 H 1 0.977 0.010 . 1 20 . . . 95 I MG . 17496 1 1288 . 1 1 115 115 ILE HD11 H 1 0.887 0.010 . 1 10 . . . 95 I MD . 17496 1 1289 . 1 1 115 115 ILE HD12 H 1 0.887 0.010 . 1 10 . . . 95 I MD . 17496 1 1290 . 1 1 115 115 ILE HD13 H 1 0.887 0.010 . 1 10 . . . 95 I MD . 17496 1 1291 . 1 1 115 115 ILE C C 13 176.970 0.040 . 1 1 . . . 95 I C . 17496 1 1292 . 1 1 115 115 ILE CA C 13 65.372 0.018 . 1 11 . . . 95 I CA . 17496 1 1293 . 1 1 115 115 ILE CB C 13 37.370 0.005 . 1 11 . . . 95 I CB . 17496 1 1294 . 1 1 115 115 ILE CG1 C 13 30.486 0.017 . 1 14 . . . 95 I CG1 . 17496 1 1295 . 1 1 115 115 ILE CG2 C 13 17.159 0.005 . 1 10 . . . 95 I CG2 . 17496 1 1296 . 1 1 115 115 ILE CD1 C 13 13.648 0.013 . 1 5 . . . 95 I CD1 . 17496 1 1297 . 1 1 115 115 ILE N N 15 121.621 0.155 . 1 13 . . . 95 I N . 17496 1 1298 . 1 1 116 116 SER H H 1 7.913 0.012 . 1 22 . . . 96 S HN . 17496 1 1299 . 1 1 116 116 SER HA H 1 4.140 0.015 . 1 15 . . . 96 S HA . 17496 1 1300 . 1 1 116 116 SER HB2 H 1 3.880 0.012 . 2 8 . . . 96 S HB2 . 17496 1 1301 . 1 1 116 116 SER HB3 H 1 3.944 0.009 . 2 11 . . . 96 S HB3 . 17496 1 1302 . 1 1 116 116 SER C C 13 177.212 0.040 . 1 1 . . . 96 S C . 17496 1 1303 . 1 1 116 116 SER CA C 13 62.179 0.052 . 1 10 . . . 96 S CA . 17496 1 1304 . 1 1 116 116 SER CB C 13 62.328 0.010 . 1 11 . . . 96 S CB . 17496 1 1305 . 1 1 116 116 SER N N 15 117.283 0.030 . 1 12 . . . 96 S N . 17496 1 1306 . 1 1 117 117 HIS H H 1 7.472 0.013 . 1 21 . . . 97 H HN . 17496 1 1307 . 1 1 117 117 HIS HA H 1 4.553 0.015 . 1 12 . . . 97 H HA . 17496 1 1308 . 1 1 117 117 HIS HB2 H 1 3.078 0.013 . 1 13 . . . 97 H HB2 . 17496 1 1309 . 1 1 117 117 HIS HB3 H 1 2.830 0.010 . 1 13 . . . 97 H HB3 . 17496 1 1310 . 1 1 117 117 HIS HD2 H 1 7.091 0.006 . 1 16 . . . 97 H HD2 . 17496 1 1311 . 1 1 117 117 HIS HE1 H 1 7.855 0.001 . 1 5 . . . 97 H HE1 . 17496 1 1312 . 1 1 117 117 HIS C C 13 178.622 0.010 . 1 1 . . . 97 H C . 17496 1 1313 . 1 1 117 117 HIS CA C 13 59.012 0.035 . 1 8 . . . 97 H CA . 17496 1 1314 . 1 1 117 117 HIS CB C 13 31.458 0.062 . 1 11 . . . 97 H CB . 17496 1 1315 . 1 1 117 117 HIS CD2 C 13 120.039 0.061 . 1 14 . . . 97 H CD2 . 17496 1 1316 . 1 1 117 117 HIS CE1 C 13 139.005 0.031 . 1 5 . . . 97 H CE1 . 17496 1 1317 . 1 1 117 117 HIS N N 15 119.929 0.021 . 1 15 . . . 97 H N . 17496 1 1318 . 1 1 118 118 LEU H H 1 8.241 0.014 . 1 19 . . . 98 L HN . 17496 1 1319 . 1 1 118 118 LEU HA H 1 3.987 0.013 . 1 12 . . . 98 L HA . 17496 1 1320 . 1 1 118 118 LEU HB2 H 1 1.580 0.018 . 2 3 . . . 98 L HB2 . 17496 1 1321 . 1 1 118 118 LEU HB3 H 1 1.704 0.014 . 2 5 . . . 98 L HB3 . 17496 1 1322 . 1 1 118 118 LEU HG H 1 1.583 0.014 . 1 5 . . . 98 L HG . 17496 1 1323 . 1 1 118 118 LEU HD11 H 1 0.752 0.012 . 2 10 . . . 98 L MD1 . 17496 1 1324 . 1 1 118 118 LEU HD12 H 1 0.752 0.012 . 2 10 . . . 98 L MD1 . 17496 1 1325 . 1 1 118 118 LEU HD13 H 1 0.752 0.012 . 2 10 . . . 98 L MD1 . 17496 1 1326 . 1 1 118 118 LEU HD21 H 1 0.766 0.010 . 2 13 . . . 98 L MD2 . 17496 1 1327 . 1 1 118 118 LEU HD22 H 1 0.766 0.010 . 2 13 . . . 98 L MD2 . 17496 1 1328 . 1 1 118 118 LEU HD23 H 1 0.766 0.010 . 2 13 . . . 98 L MD2 . 17496 1 1329 . 1 1 118 118 LEU C C 13 177.999 0.010 . 1 1 . . . 98 L C . 17496 1 1330 . 1 1 118 118 LEU CA C 13 57.777 0.018 . 1 7 . . . 98 L CA . 17496 1 1331 . 1 1 118 118 LEU CB C 13 42.640 0.037 . 1 5 . . . 98 L CB . 17496 1 1332 . 1 1 118 118 LEU CG C 13 27.001 0.009 . 1 4 . . . 98 L CG . 17496 1 1333 . 1 1 118 118 LEU CD1 C 13 24.768 0.007 . 2 3 . . . 98 L CD1 . 17496 1 1334 . 1 1 118 118 LEU CD2 C 13 24.260 0.045 . 2 9 . . . 98 L CD2 . 17496 1 1335 . 1 1 118 118 LEU N N 15 120.821 0.025 . 1 13 . . . 98 L N . 17496 1 1336 . 1 1 119 119 ARG H H 1 9.151 0.015 . 1 25 . . . 99 R HN . 17496 1 1337 . 1 1 119 119 ARG HA H 1 3.783 0.011 . 1 19 . . . 99 R HA . 17496 1 1338 . 1 1 119 119 ARG HB2 H 1 1.913 0.011 . 2 10 . . . 99 R HB2 . 17496 1 1339 . 1 1 119 119 ARG HB3 H 1 1.988 0.011 . 2 10 . . . 99 R HB3 . 17496 1 1340 . 1 1 119 119 ARG HG3 H 1 1.676 0.010 . 2 10 . . . 99 R HG3 . 17496 1 1341 . 1 1 119 119 ARG HD3 H 1 3.176 0.013 . 2 11 . . . 99 R HD3 . 17496 1 1342 . 1 1 119 119 ARG HE H 1 7.597 0.027 . 1 4 . . . 99 R HE . 17496 1 1343 . 1 1 119 119 ARG C C 13 177.483 0.010 . 1 1 . . . 99 R C . 17496 1 1344 . 1 1 119 119 ARG CA C 13 60.277 0.008 . 1 11 . . . 99 R CA . 17496 1 1345 . 1 1 119 119 ARG CB C 13 29.517 0.019 . 1 13 . . . 99 R CB . 17496 1 1346 . 1 1 119 119 ARG CG C 13 27.366 0.099 . 1 5 . . . 99 R CG . 17496 1 1347 . 1 1 119 119 ARG CD C 13 43.733 0.037 . 1 6 . . . 99 R CD . 17496 1 1348 . 1 1 119 119 ARG N N 15 118.846 0.022 . 1 18 . . . 99 R N . 17496 1 1349 . 1 1 119 119 ARG NE N 15 84.538 0.034 . 1 4 . . . 99 R NE . 17496 1 1350 . 1 1 120 120 ARG H H 1 7.350 0.012 . 1 28 . . . 100 R HN . 17496 1 1351 . 1 1 120 120 ARG HA H 1 4.159 0.009 . 1 18 . . . 100 R HA . 17496 1 1352 . 1 1 120 120 ARG HB2 H 1 1.998 0.011 . 2 8 . . . 100 R HB2 . 17496 1 1353 . 1 1 120 120 ARG HB3 H 1 2.031 0.015 . 2 10 . . . 100 R HB3 . 17496 1 1354 . 1 1 120 120 ARG HG2 H 1 1.676 0.010 . 2 13 . . . 100 R HG2 . 17496 1 1355 . 1 1 120 120 ARG HG3 H 1 1.795 0.011 . 2 12 . . . 100 R HG3 . 17496 1 1356 . 1 1 120 120 ARG HD2 H 1 3.266 0.011 . 2 12 . . . 100 R HD2 . 17496 1 1357 . 1 1 120 120 ARG HD3 H 1 3.333 0.008 . 2 16 . . . 100 R HD3 . 17496 1 1358 . 1 1 120 120 ARG C C 13 178.123 0.010 . 1 1 . . . 100 R C . 17496 1 1359 . 1 1 120 120 ARG CA C 13 59.057 0.027 . 1 11 . . . 100 R CA . 17496 1 1360 . 1 1 120 120 ARG CB C 13 29.976 0.031 . 1 13 . . . 100 R CB . 17496 1 1361 . 1 1 120 120 ARG CG C 13 27.620 0.053 . 1 11 . . . 100 R CG . 17496 1 1362 . 1 1 120 120 ARG CD C 13 43.278 0.025 . 1 16 . . . 100 R CD . 17496 1 1363 . 1 1 120 120 ARG N N 15 117.465 0.031 . 1 18 . . . 100 R N . 17496 1 1364 . 1 1 121 121 LEU H H 1 7.516 0.014 . 1 23 . . . 101 L HN . 17496 1 1365 . 1 1 121 121 LEU HA H 1 4.045 0.009 . 1 15 . . . 101 L HA . 17496 1 1366 . 1 1 121 121 LEU HB3 H 1 1.642 0.012 . 2 9 . . . 101 L HB3 . 17496 1 1367 . 1 1 121 121 LEU HG H 1 1.503 0.016 . 1 7 . . . 101 L HG . 17496 1 1368 . 1 1 121 121 LEU HD11 H 1 0.491 0.011 . 2 19 . . . 101 L MD1 . 17496 1 1369 . 1 1 121 121 LEU HD12 H 1 0.491 0.011 . 2 19 . . . 101 L MD1 . 17496 1 1370 . 1 1 121 121 LEU HD13 H 1 0.491 0.011 . 2 19 . . . 101 L MD1 . 17496 1 1371 . 1 1 121 121 LEU HD21 H 1 0.487 0.013 . 2 8 . . . 101 L MD2 . 17496 1 1372 . 1 1 121 121 LEU HD22 H 1 0.487 0.013 . 2 8 . . . 101 L MD2 . 17496 1 1373 . 1 1 121 121 LEU HD23 H 1 0.487 0.013 . 2 8 . . . 101 L MD2 . 17496 1 1374 . 1 1 121 121 LEU C C 13 179.452 0.010 . 1 1 . . . 101 L C . 17496 1 1375 . 1 1 121 121 LEU CA C 13 58.045 0.069 . 1 8 . . . 101 L CA . 17496 1 1376 . 1 1 121 121 LEU CB C 13 42.248 0.022 . 1 3 . . . 101 L CB . 17496 1 1377 . 1 1 121 121 LEU CG C 13 26.813 0.013 . 1 4 . . . 101 L CG . 17496 1 1378 . 1 1 121 121 LEU CD1 C 13 24.108 0.054 . 2 8 . . . 101 L CD1 . 17496 1 1379 . 1 1 121 121 LEU CD2 C 13 24.684 0.005 . 2 4 . . . 101 L CD2 . 17496 1 1380 . 1 1 121 121 LEU N N 15 119.192 0.020 . 1 12 . . . 101 L N . 17496 1 1381 . 1 1 122 122 VAL H H 1 8.445 0.014 . 1 22 . . . 102 V HN . 17496 1 1382 . 1 1 122 122 VAL HA H 1 3.575 0.009 . 1 12 . . . 102 V HA . 17496 1 1383 . 1 1 122 122 VAL HB H 1 2.143 0.012 . 1 14 . . . 102 V HB . 17496 1 1384 . 1 1 122 122 VAL HG11 H 1 1.010 0.017 . 2 9 . . . 102 V MG1 . 17496 1 1385 . 1 1 122 122 VAL HG12 H 1 1.010 0.017 . 2 9 . . . 102 V MG1 . 17496 1 1386 . 1 1 122 122 VAL HG13 H 1 1.010 0.017 . 2 9 . . . 102 V MG1 . 17496 1 1387 . 1 1 122 122 VAL HG21 H 1 0.959 0.012 . 2 8 . . . 102 V MG2 . 17496 1 1388 . 1 1 122 122 VAL HG22 H 1 0.959 0.012 . 2 8 . . . 102 V MG2 . 17496 1 1389 . 1 1 122 122 VAL HG23 H 1 0.959 0.012 . 2 8 . . . 102 V MG2 . 17496 1 1390 . 1 1 122 122 VAL C C 13 176.276 0.010 . 1 1 . . . 102 V C . 17496 1 1391 . 1 1 122 122 VAL CA C 13 67.182 0.029 . 1 7 . . . 102 V CA . 17496 1 1392 . 1 1 122 122 VAL CB C 13 31.931 0.015 . 1 8 . . . 102 V CB . 17496 1 1393 . 1 1 122 122 VAL CG1 C 13 21.873 0.018 . 2 5 . . . 102 V CG1 . 17496 1 1394 . 1 1 122 122 VAL CG2 C 13 21.708 0.009 . 2 6 . . . 102 V CG2 . 17496 1 1395 . 1 1 122 122 VAL N N 15 119.932 0.027 . 1 14 . . . 102 V N . 17496 1 1396 . 1 1 123 123 GLU H H 1 8.752 0.014 . 1 12 . . . 103 E HN . 17496 1 1397 . 1 1 123 123 GLU HA H 1 3.925 0.011 . 1 9 . . . 103 E HA . 17496 1 1398 . 1 1 123 123 GLU HB2 H 1 2.112 0.016 . 2 6 . . . 103 E HB2 . 17496 1 1399 . 1 1 123 123 GLU HB3 H 1 2.217 0.014 . 2 7 . . . 103 E HB3 . 17496 1 1400 . 1 1 123 123 GLU HG2 H 1 2.223 0.017 . 2 4 . . . 103 E HG2 . 17496 1 1401 . 1 1 123 123 GLU HG3 H 1 2.435 0.019 . 2 4 . . . 103 E HG3 . 17496 1 1402 . 1 1 123 123 GLU C C 13 179.549 0.040 . 1 1 . . . 103 E C . 17496 1 1403 . 1 1 123 123 GLU CA C 13 59.891 0.007 . 1 6 . . . 103 E CA . 17496 1 1404 . 1 1 123 123 GLU CB C 13 29.871 0.049 . 1 10 . . . 103 E CB . 17496 1 1405 . 1 1 123 123 GLU CG C 13 37.160 0.071 . 1 5 . . . 103 E CG . 17496 1 1406 . 1 1 123 123 GLU N N 15 121.882 0.002 . 1 2 . . . 103 E N . 17496 1 1407 . 1 1 124 124 LEU H H 1 8.047 0.013 . 1 26 . . . 104 L HN . 17496 1 1408 . 1 1 124 124 LEU HA H 1 4.183 0.011 . 1 13 . . . 104 L HA . 17496 1 1409 . 1 1 124 124 LEU HB2 H 1 1.872 0.011 . 1 18 . . . 104 L HB2 . 17496 1 1410 . 1 1 124 124 LEU HB3 H 1 1.672 0.011 . 1 14 . . . 104 L HB3 . 17496 1 1411 . 1 1 124 124 LEU HG H 1 1.793 0.014 . 1 11 . . . 104 L HG . 17496 1 1412 . 1 1 124 124 LEU HD11 H 1 0.925 0.014 . 2 6 . . . 104 L MD1 . 17496 1 1413 . 1 1 124 124 LEU HD12 H 1 0.925 0.014 . 2 6 . . . 104 L MD1 . 17496 1 1414 . 1 1 124 124 LEU HD13 H 1 0.925 0.014 . 2 6 . . . 104 L MD1 . 17496 1 1415 . 1 1 124 124 LEU HD21 H 1 0.915 0.016 . 2 7 . . . 104 L MD2 . 17496 1 1416 . 1 1 124 124 LEU HD22 H 1 0.915 0.016 . 2 7 . . . 104 L MD2 . 17496 1 1417 . 1 1 124 124 LEU HD23 H 1 0.915 0.016 . 2 7 . . . 104 L MD2 . 17496 1 1418 . 1 1 124 124 LEU C C 13 178.401 0.010 . 1 1 . . . 104 L C . 17496 1 1419 . 1 1 124 124 LEU CA C 13 57.250 0.010 . 1 9 . . . 104 L CA . 17496 1 1420 . 1 1 124 124 LEU CB C 13 42.571 0.066 . 1 14 . . . 104 L CB . 17496 1 1421 . 1 1 124 124 LEU CG C 13 26.969 0.012 . 1 4 . . . 104 L CG . 17496 1 1422 . 1 1 124 124 LEU CD1 C 13 23.914 0.051 . 2 5 . . . 104 L CD1 . 17496 1 1423 . 1 1 124 124 LEU CD2 C 13 24.883 0.024 . 2 5 . . . 104 L CD2 . 17496 1 1424 . 1 1 124 124 LEU N N 15 118.703 0.031 . 1 17 . . . 104 L N . 17496 1 1425 . 1 1 125 125 ASN H H 1 7.680 0.012 . 1 24 . . . 105 N HN . 17496 1 1426 . 1 1 125 125 ASN HA H 1 4.684 0.014 . 1 10 . . . 105 N HA . 17496 1 1427 . 1 1 125 125 ASN HB2 H 1 2.707 0.013 . 2 12 . . . 105 N HB2 . 17496 1 1428 . 1 1 125 125 ASN HB3 H 1 2.833 0.015 . 2 10 . . . 105 N HB3 . 17496 1 1429 . 1 1 125 125 ASN HD21 H 1 7.984 0.012 . 2 16 . . . 105 N HD21 . 17496 1 1430 . 1 1 125 125 ASN HD22 H 1 7.447 0.014 . 2 10 . . . 105 N HD22 . 17496 1 1431 . 1 1 125 125 ASN CA C 13 55.289 0.007 . 1 5 . . . 105 N CA . 17496 1 1432 . 1 1 125 125 ASN CB C 13 41.473 0.026 . 1 12 . . . 105 N CB . 17496 1 1433 . 1 1 125 125 ASN N N 15 116.246 0.051 . 1 16 . . . 105 N N . 17496 1 1434 . 1 1 125 125 ASN ND2 N 15 114.951 0.032 . 1 20 . . . 105 N ND2 . 17496 1 1435 . 1 1 126 126 LEU HA H 1 4.193 0.013 . 1 5 . . . 106 L HA . 17496 1 1436 . 1 1 126 126 LEU HB3 H 1 1.543 0.014 . 2 5 . . . 106 L HB3 . 17496 1 1437 . 1 1 126 126 LEU HG H 1 1.561 0.040 . 1 1 . . . 106 L HG . 17496 1 1438 . 1 1 126 126 LEU HD11 H 1 0.570 0.013 . 2 6 . . . 106 L MD1 . 17496 1 1439 . 1 1 126 126 LEU HD12 H 1 0.570 0.013 . 2 6 . . . 106 L MD1 . 17496 1 1440 . 1 1 126 126 LEU HD13 H 1 0.570 0.013 . 2 6 . . . 106 L MD1 . 17496 1 1441 . 1 1 126 126 LEU HD21 H 1 0.993 0.002 . 2 3 . . . 106 L MD2 . 17496 1 1442 . 1 1 126 126 LEU HD22 H 1 0.993 0.002 . 2 3 . . . 106 L MD2 . 17496 1 1443 . 1 1 126 126 LEU HD23 H 1 0.993 0.002 . 2 3 . . . 106 L MD2 . 17496 1 1444 . 1 1 126 126 LEU C C 13 178.601 0.010 . 1 1 . . . 106 L C . 17496 1 1445 . 1 1 126 126 LEU CA C 13 56.240 0.021 . 1 4 . . . 106 L CA . 17496 1 1446 . 1 1 126 126 LEU CB C 13 42.769 0.040 . 1 4 . . . 106 L CB . 17496 1 1447 . 1 1 126 126 LEU CG C 13 26.655 0.010 . 1 1 . . . 106 L CG . 17496 1 1448 . 1 1 126 126 LEU CD1 C 13 25.096 0.033 . 2 2 . . . 106 L CD1 . 17496 1 1449 . 1 1 127 127 GLY H H 1 8.193 0.015 . 1 12 . . . 107 G HN . 17496 1 1450 . 1 1 127 127 GLY HA2 H 1 3.914 0.012 . 2 3 . . . 107 G HA2 . 17496 1 1451 . 1 1 127 127 GLY HA3 H 1 3.910 0.018 . 2 5 . . . 107 G HA3 . 17496 1 1452 . 1 1 127 127 GLY CA C 13 46.691 0.011 . 1 6 . . . 107 G CA . 17496 1 1453 . 1 1 127 127 GLY N N 15 107.680 0.025 . 1 9 . . . 107 G N . 17496 1 1454 . 1 1 128 128 ASP HA H 1 4.848 0.014 . 1 2 . . . 108 D HA . 17496 1 1455 . 1 1 134 134 ARG HD3 H 1 3.164 0.010 . 2 1 . . . 114 R HD3 . 17496 1 1456 . 1 1 135 135 GLU HA H 1 3.969 0.007 . 1 5 . . . 115 E HA . 17496 1 1457 . 1 1 135 135 GLU HB2 H 1 2.065 0.013 . 2 8 . . . 115 E HB2 . 17496 1 1458 . 1 1 135 135 GLU HB3 H 1 2.147 0.022 . 2 9 . . . 115 E HB3 . 17496 1 1459 . 1 1 135 135 GLU HG2 H 1 2.262 0.014 . 2 8 . . . 115 E HG2 . 17496 1 1460 . 1 1 135 135 GLU HG3 H 1 2.397 0.011 . 2 13 . . . 115 E HG3 . 17496 1 1461 . 1 1 135 135 GLU C C 13 178.284 0.060 . 1 1 . . . 115 E C . 17496 1 1462 . 1 1 135 135 GLU CA C 13 59.790 0.003 . 1 2 . . . 115 E CA . 17496 1 1463 . 1 1 135 135 GLU CB C 13 29.539 0.091 . 1 13 . . . 115 E CB . 17496 1 1464 . 1 1 135 135 GLU CG C 13 36.148 0.086 . 1 11 . . . 115 E CG . 17496 1 1465 . 1 1 136 136 LEU H H 1 8.341 0.019 . 1 24 . . . 116 L HN . 17496 1 1466 . 1 1 136 136 LEU HA H 1 4.054 0.017 . 1 13 . . . 116 L HA . 17496 1 1467 . 1 1 136 136 LEU HB2 H 1 1.560 0.013 . 2 11 . . . 116 L HB2 . 17496 1 1468 . 1 1 136 136 LEU HB3 H 1 1.817 0.012 . 2 17 . . . 116 L HB3 . 17496 1 1469 . 1 1 136 136 LEU HG H 1 1.724 0.015 . 1 5 . . . 116 L HG . 17496 1 1470 . 1 1 136 136 LEU HD11 H 1 0.880 0.014 . 2 18 . . . 116 L MD1 . 17496 1 1471 . 1 1 136 136 LEU HD12 H 1 0.880 0.014 . 2 18 . . . 116 L MD1 . 17496 1 1472 . 1 1 136 136 LEU HD13 H 1 0.880 0.014 . 2 18 . . . 116 L MD1 . 17496 1 1473 . 1 1 136 136 LEU HD21 H 1 1.031 0.020 . 2 1 . . . 116 L MD2 . 17496 1 1474 . 1 1 136 136 LEU HD22 H 1 1.031 0.020 . 2 1 . . . 116 L MD2 . 17496 1 1475 . 1 1 136 136 LEU HD23 H 1 1.031 0.020 . 2 1 . . . 116 L MD2 . 17496 1 1476 . 1 1 136 136 LEU C C 13 179.734 0.010 . 1 1 . . . 116 L C . 17496 1 1477 . 1 1 136 136 LEU CA C 13 57.755 0.025 . 1 5 . . . 116 L CA . 17496 1 1478 . 1 1 136 136 LEU CB C 13 41.573 0.038 . 1 16 . . . 116 L CB . 17496 1 1479 . 1 1 136 136 LEU CG C 13 26.902 0.050 . 1 2 . . . 116 L CG . 17496 1 1480 . 1 1 136 136 LEU CD1 C 13 25.536 0.017 . 2 5 . . . 116 L CD1 . 17496 1 1481 . 1 1 136 136 LEU N N 15 118.612 0.052 . 1 16 . . . 116 L N . 17496 1 1482 . 1 1 137 137 ALA H H 1 7.805 0.023 . 1 30 . . . 117 A HN . 17496 1 1483 . 1 1 137 137 ALA HA H 1 4.200 0.012 . 1 18 . . . 117 A HA . 17496 1 1484 . 1 1 137 137 ALA HB1 H 1 1.503 0.011 . 1 28 . . . 117 A MB . 17496 1 1485 . 1 1 137 137 ALA HB2 H 1 1.503 0.011 . 1 28 . . . 117 A MB . 17496 1 1486 . 1 1 137 137 ALA HB3 H 1 1.503 0.011 . 1 28 . . . 117 A MB . 17496 1 1487 . 1 1 137 137 ALA C C 13 179.813 0.010 . 1 1 . . . 117 A C . 17496 1 1488 . 1 1 137 137 ALA CA C 13 54.401 0.024 . 1 12 . . . 117 A CA . 17496 1 1489 . 1 1 137 137 ALA CB C 13 18.259 0.013 . 1 18 . . . 117 A CB . 17496 1 1490 . 1 1 137 137 ALA N N 15 119.821 0.026 . 1 20 . . . 117 A N . 17496 1 1491 . 1 1 138 138 LEU H H 1 7.536 0.014 . 1 28 . . . 118 L HN . 17496 1 1492 . 1 1 138 138 LEU HA H 1 4.257 0.011 . 1 16 . . . 118 L HA . 17496 1 1493 . 1 1 138 138 LEU HB2 H 1 2.071 0.009 . 1 22 . . . 118 L HB2 . 17496 1 1494 . 1 1 138 138 LEU HB3 H 1 1.646 0.011 . 1 9 . . . 118 L HB3 . 17496 1 1495 . 1 1 138 138 LEU HG H 1 1.904 0.011 . 1 14 . . . 118 L HG . 17496 1 1496 . 1 1 138 138 LEU HD11 H 1 0.876 0.010 . 2 15 . . . 118 L MD1 . 17496 1 1497 . 1 1 138 138 LEU HD12 H 1 0.876 0.010 . 2 15 . . . 118 L MD1 . 17496 1 1498 . 1 1 138 138 LEU HD13 H 1 0.876 0.010 . 2 15 . . . 118 L MD1 . 17496 1 1499 . 1 1 138 138 LEU HD21 H 1 0.833 0.012 . 2 5 . . . 118 L MD2 . 17496 1 1500 . 1 1 138 138 LEU HD22 H 1 0.833 0.012 . 2 5 . . . 118 L MD2 . 17496 1 1501 . 1 1 138 138 LEU HD23 H 1 0.833 0.012 . 2 5 . . . 118 L MD2 . 17496 1 1502 . 1 1 138 138 LEU C C 13 178.656 0.010 . 1 1 . . . 118 L C . 17496 1 1503 . 1 1 138 138 LEU CA C 13 56.493 0.052 . 1 10 . . . 118 L CA . 17496 1 1504 . 1 1 138 138 LEU CB C 13 42.411 0.052 . 1 13 . . . 118 L CB . 17496 1 1505 . 1 1 138 138 LEU CG C 13 26.728 0.015 . 1 10 . . . 118 L CG . 17496 1 1506 . 1 1 138 138 LEU CD1 C 13 23.666 0.041 . 2 5 . . . 118 L CD1 . 17496 1 1507 . 1 1 138 138 LEU CD2 C 13 25.911 0.031 . 2 4 . . . 118 L CD2 . 17496 1 1508 . 1 1 138 138 LEU N N 15 117.836 0.022 . 1 15 . . . 118 L N . 17496 1 1509 . 1 1 139 139 LEU H H 1 7.718 0.013 . 1 29 . . . 119 L HN . 17496 1 1510 . 1 1 139 139 LEU HA H 1 4.266 0.012 . 1 15 . . . 119 L HA . 17496 1 1511 . 1 1 139 139 LEU HB2 H 1 1.668 0.011 . 2 15 . . . 119 L HB2 . 17496 1 1512 . 1 1 139 139 LEU HB3 H 1 1.927 0.011 . 2 16 . . . 119 L HB3 . 17496 1 1513 . 1 1 139 139 LEU HG H 1 1.981 0.011 . 1 10 . . . 119 L HG . 17496 1 1514 . 1 1 139 139 LEU HD11 H 1 0.914 0.012 . 2 18 . . . 119 L MD1 . 17496 1 1515 . 1 1 139 139 LEU HD12 H 1 0.914 0.012 . 2 18 . . . 119 L MD1 . 17496 1 1516 . 1 1 139 139 LEU HD13 H 1 0.914 0.012 . 2 18 . . . 119 L MD1 . 17496 1 1517 . 1 1 139 139 LEU HD21 H 1 0.837 0.015 . 2 18 . . . 119 L MD2 . 17496 1 1518 . 1 1 139 139 LEU HD22 H 1 0.837 0.015 . 2 18 . . . 119 L MD2 . 17496 1 1519 . 1 1 139 139 LEU HD23 H 1 0.837 0.015 . 2 18 . . . 119 L MD2 . 17496 1 1520 . 1 1 139 139 LEU C C 13 178.085 0.010 . 1 1 . . . 119 L C . 17496 1 1521 . 1 1 139 139 LEU CA C 13 56.274 0.047 . 1 9 . . . 119 L CA . 17496 1 1522 . 1 1 139 139 LEU CB C 13 42.019 0.037 . 1 15 . . . 119 L CB . 17496 1 1523 . 1 1 139 139 LEU CG C 13 26.644 0.056 . 1 8 . . . 119 L CG . 17496 1 1524 . 1 1 139 139 LEU CD1 C 13 25.823 0.027 . 2 9 . . . 119 L CD1 . 17496 1 1525 . 1 1 139 139 LEU CD2 C 13 23.422 0.046 . 2 10 . . . 119 L CD2 . 17496 1 1526 . 1 1 139 139 LEU N N 15 118.717 0.026 . 1 16 . . . 119 L N . 17496 1 1527 . 1 1 140 140 VAL H H 1 7.762 0.012 . 1 27 . . . 120 V HN . 17496 1 1528 . 1 1 140 140 VAL HA H 1 4.117 0.011 . 1 18 . . . 120 V HA . 17496 1 1529 . 1 1 140 140 VAL HB H 1 2.207 0.011 . 1 17 . . . 120 V HB . 17496 1 1530 . 1 1 140 140 VAL HG11 H 1 1.033 0.017 . 2 18 . . . 120 V MG1 . 17496 1 1531 . 1 1 140 140 VAL HG12 H 1 1.033 0.017 . 2 18 . . . 120 V MG1 . 17496 1 1532 . 1 1 140 140 VAL HG13 H 1 1.033 0.017 . 2 18 . . . 120 V MG1 . 17496 1 1533 . 1 1 140 140 VAL HG21 H 1 0.994 0.014 . 2 12 . . . 120 V MG2 . 17496 1 1534 . 1 1 140 140 VAL HG22 H 1 0.994 0.014 . 2 12 . . . 120 V MG2 . 17496 1 1535 . 1 1 140 140 VAL HG23 H 1 0.994 0.014 . 2 12 . . . 120 V MG2 . 17496 1 1536 . 1 1 140 140 VAL C C 13 176.747 0.010 . 1 1 . . . 120 V C . 17496 1 1537 . 1 1 140 140 VAL CA C 13 63.278 0.019 . 1 11 . . . 120 V CA . 17496 1 1538 . 1 1 140 140 VAL CB C 13 32.520 0.013 . 1 8 . . . 120 V CB . 17496 1 1539 . 1 1 140 140 VAL CG1 C 13 20.952 0.006 . 2 9 . . . 120 V CG1 . 17496 1 1540 . 1 1 140 140 VAL CG2 C 13 21.229 0.013 . 2 7 . . . 120 V CG2 . 17496 1 1541 . 1 1 140 140 VAL N N 15 118.047 0.026 . 1 18 . . . 120 V N . 17496 1 1542 . 1 1 141 141 SER H H 1 8.172 0.012 . 1 22 . . . 121 S HN . 17496 1 1543 . 1 1 141 141 SER HA H 1 4.484 0.013 . 1 14 . . . 121 S HA . 17496 1 1544 . 1 1 141 141 SER HB3 H 1 3.939 0.012 . 2 22 . . . 121 S HB3 . 17496 1 1545 . 1 1 141 141 SER C C 13 174.442 0.010 . 1 1 . . . 121 S C . 17496 1 1546 . 1 1 141 141 SER CA C 13 58.730 0.038 . 1 8 . . . 121 S CA . 17496 1 1547 . 1 1 141 141 SER CB C 13 63.917 0.014 . 1 10 . . . 121 S CB . 17496 1 1548 . 1 1 141 141 SER N N 15 117.894 0.018 . 1 15 . . . 121 S N . 17496 1 1549 . 1 1 142 142 ALA H H 1 8.195 0.012 . 1 17 . . . 122 A HN . 17496 1 1550 . 1 1 142 142 ALA HA H 1 4.361 0.011 . 1 15 . . . 122 A HA . 17496 1 1551 . 1 1 142 142 ALA HB1 H 1 1.392 0.010 . 1 20 . . . 122 A MB . 17496 1 1552 . 1 1 142 142 ALA HB2 H 1 1.392 0.010 . 1 20 . . . 122 A MB . 17496 1 1553 . 1 1 142 142 ALA HB3 H 1 1.392 0.010 . 1 20 . . . 122 A MB . 17496 1 1554 . 1 1 142 142 ALA C C 13 177.286 0.010 . 1 1 . . . 122 A C . 17496 1 1555 . 1 1 142 142 ALA CA C 13 52.726 0.023 . 1 14 . . . 122 A CA . 17496 1 1556 . 1 1 142 142 ALA CB C 13 19.268 0.011 . 1 10 . . . 122 A CB . 17496 1 1557 . 1 1 142 142 ALA N N 15 125.587 0.031 . 1 14 . . . 122 A N . 17496 1 1558 . 1 1 143 143 HIS H H 1 8.240 0.013 . 1 16 . . . 123 H HN . 17496 1 1559 . 1 1 143 143 HIS HA H 1 4.701 0.010 . 1 14 . . . 123 H HA . 17496 1 1560 . 1 1 143 143 HIS HB2 H 1 3.174 0.011 . 2 17 . . . 123 H HB2 . 17496 1 1561 . 1 1 143 143 HIS HB3 H 1 3.296 0.012 . 2 13 . . . 123 H HB3 . 17496 1 1562 . 1 1 143 143 HIS HD2 H 1 7.218 0.007 . 1 25 . . . 123 H HD2 . 17496 1 1563 . 1 1 143 143 HIS HE1 H 1 8.260 0.008 . 1 3 . . . 123 H HE1 . 17496 1 1564 . 1 1 143 143 HIS C C 13 174.431 0.010 . 1 1 . . . 123 H C . 17496 1 1565 . 1 1 143 143 HIS CA C 13 55.715 0.028 . 1 11 . . . 123 H CA . 17496 1 1566 . 1 1 143 143 HIS CB C 13 30.174 0.036 . 1 11 . . . 123 H CB . 17496 1 1567 . 1 1 143 143 HIS CD2 C 13 120.730 0.110 . 1 19 . . . 123 H CD2 . 17496 1 1568 . 1 1 143 143 HIS CE1 C 13 137.360 0.010 . 1 3 . . . 123 H CE1 . 17496 1 1569 . 1 1 143 143 HIS N N 15 117.549 0.014 . 1 13 . . . 123 H N . 17496 1 1570 . 1 1 144 144 ASP H H 1 8.393 0.012 . 1 17 . . . 124 D HN . 17496 1 1571 . 1 1 144 144 ASP HA H 1 4.726 0.014 . 1 11 . . . 124 D HA . 17496 1 1572 . 1 1 144 144 ASP HB2 H 1 2.603 0.014 . 2 6 . . . 124 D HB2 . 17496 1 1573 . 1 1 144 144 ASP HB3 H 1 2.772 0.013 . 2 9 . . . 124 D HB3 . 17496 1 1574 . 1 1 144 144 ASP C C 13 175.087 0.010 . 1 1 . . . 124 D C . 17496 1 1575 . 1 1 144 144 ASP CA C 13 54.368 0.018 . 1 7 . . . 124 D CA . 17496 1 1576 . 1 1 144 144 ASP CB C 13 41.440 0.026 . 1 7 . . . 124 D CB . 17496 1 1577 . 1 1 144 144 ASP N N 15 122.277 0.025 . 1 13 . . . 124 D N . 17496 1 1578 . 1 1 145 145 ASP H H 1 8.089 0.014 . 1 18 . . . 125 D HN . 17496 1 1579 . 1 1 145 145 ASP HA H 1 4.427 0.015 . 1 5 . . . 125 D HA . 17496 1 1580 . 1 1 145 145 ASP HB2 H 1 2.606 0.014 . 2 8 . . . 125 D HB2 . 17496 1 1581 . 1 1 145 145 ASP HB3 H 1 2.693 0.012 . 2 7 . . . 125 D HB3 . 17496 1 1582 . 1 1 145 145 ASP CA C 13 55.974 0.016 . 1 4 . . . 125 D CA . 17496 1 1583 . 1 1 145 145 ASP CB C 13 42.308 0.010 . 1 9 . . . 125 D CB . 17496 1 1584 . 1 1 145 145 ASP N N 15 126.296 0.020 . 1 12 . . . 125 D N . 17496 1 1585 . 2 2 1 1 C2E H1' H 1 5.959 0.030 . 1 39 . . . 501 C2E H1' . 17496 1 1586 . 2 2 1 1 C2E H1A H 1 5.383 0.030 . 1 53 . . . 501 C2E H1A . 17496 1 1587 . 2 2 1 1 C2E H2' H 1 4.411 0.035 . 1 16 . . . 501 C2E H2' . 17496 1 1588 . 2 2 1 1 C2E H2A H 1 4.565 0.032 . 1 27 . . . 501 C2E H2A . 17496 1 1589 . 2 2 1 1 C2E H3' H 1 4.663 0.027 . 1 25 . . . 501 C2E H3' . 17496 1 1590 . 2 2 1 1 C2E H3A H 1 4.948 0.033 . 1 35 . . . 501 C2E H3A . 17496 1 1591 . 2 2 1 1 C2E H4' H 1 4.379 0.025 . 1 7 . . . 501 C2E H4' . 17496 1 1592 . 2 2 1 1 C2E H4A H 1 4.375 0.031 . 1 18 . . . 501 C2E H4A . 17496 1 1593 . 2 2 1 1 C2E H5'1 H 1 4.111 0.015 . 2 4 . . . 501 C2E H5'1 . 17496 1 1594 . 2 2 1 1 C2E H8 H 1 7.572 0.019 . 1 41 . . . 501 C2E H8 . 17496 1 1595 . 2 2 1 1 C2E H81 H 1 7.368 0.022 . 1 45 . . . 501 C2E H81 . 17496 1 1596 . 2 2 1 1 C2E H511 H 1 4.381 0.033 . 2 7 . . . 501 C2E H511 . 17496 1 1597 . 2 2 1 1 C2E H512 H 1 4.120 0.042 . 2 6 . . . 501 C2E H512 . 17496 1 1598 . 2 2 1 1 C2E HN1 H 1 11.861 0.015 . 1 33 . . . 501 C2E HN1 . 17496 1 1599 . 2 2 1 1 C2E HN11 H 1 10.767 0.017 . 1 34 . . . 501 C2E HN11 . 17496 1 1600 . 2 2 1 1 C2E HN23 H 1 5.698 0.035 . 2 15 . . . 501 C2E HN23 . 17496 1 1601 . 2 2 1 1 C2E C1' C 13 93.650 0.056 . 1 12 . . . 501 C2E C1' . 17496 1 1602 . 2 2 1 1 C2E C1A C 13 92.549 0.030 . 1 12 . . . 501 C2E C1A . 17496 1 1603 . 2 2 1 1 C2E C2' C 13 77.783 0.083 . 1 8 . . . 501 C2E C2' . 17496 1 1604 . 2 2 1 1 C2E C2A C 13 76.519 0.065 . 1 11 . . . 501 C2E C2A . 17496 1 1605 . 2 2 1 1 C2E C3' C 13 71.068 0.062 . 1 15 . . . 501 C2E C3' . 17496 1 1606 . 2 2 1 1 C2E C3A C 13 72.251 0.058 . 1 11 . . . 501 C2E C3A . 17496 1 1607 . 2 2 1 1 C2E C4' C 13 83.233 0.061 . 1 3 . . . 501 C2E C4' . 17496 1 1608 . 2 2 1 1 C2E C4A C 13 82.701 0.070 . 1 9 . . . 501 C2E C4A . 17496 1 1609 . 2 2 1 1 C2E C5A C 13 64.633 0.042 . 1 3 . . . 501 C2E C5A . 17496 1 1610 . 2 2 1 1 C2E N1 N 15 147.805 0.040 . 1 1 . . . 501 C2E N1 . 17496 1 1611 . 2 2 1 1 C2E N7 N 15 234.760 0.080 . 1 1 . . . 501 C2E N7 . 17496 1 1612 . 2 2 1 1 C2E N11 N 15 145.614 0.040 . 1 1 . . . 501 C2E N11 . 17496 1 1613 . 2 2 1 1 C2E N21 N 15 69.824 0.058 . 1 3 . . . 501 C2E N21 . 17496 1 1614 . 2 2 1 1 C2E N71 N 15 235.292 0.080 . 1 1 . . . 501 C2E N71 . 17496 1 1615 . 3 2 1 1 C2E H1' H 1 3.289 0.033 . 1 52 . . . 502 C2E H1' . 17496 1 1616 . 3 2 1 1 C2E H1A H 1 5.659 0.032 . 1 32 . . . 502 C2E H1A . 17496 1 1617 . 3 2 1 1 C2E H2' H 1 3.953 0.030 . 1 31 . . . 502 C2E H2' . 17496 1 1618 . 3 2 1 1 C2E H2A H 1 4.824 0.023 . 1 12 . . . 502 C2E H2A . 17496 1 1619 . 3 2 1 1 C2E H3' H 1 4.437 0.029 . 1 28 . . . 502 C2E H3' . 17496 1 1620 . 3 2 1 1 C2E H3A H 1 4.615 0.029 . 1 26 . . . 502 C2E H3A . 17496 1 1621 . 3 2 1 1 C2E H4' H 1 4.087 0.030 . 1 26 . . . 502 C2E H4' . 17496 1 1622 . 3 2 1 1 C2E H4A H 1 4.325 0.031 . 1 18 . . . 502 C2E H4A . 17496 1 1623 . 3 2 1 1 C2E H5'1 H 1 4.314 0.029 . 2 5 . . . 502 C2E H5'1 . 17496 1 1624 . 3 2 1 1 C2E H5'2 H 1 3.853 0.033 . 2 7 . . . 502 C2E H5'2 . 17496 1 1625 . 3 2 1 1 C2E H8 H 1 7.221 0.024 . 1 54 . . . 502 C2E H8 . 17496 1 1626 . 3 2 1 1 C2E H81 H 1 7.517 0.024 . 1 36 . . . 502 C2E H81 . 17496 1 1627 . 3 2 1 1 C2E H511 H 1 3.934 0.024 . 2 13 . . . 502 C2E H511 . 17496 1 1628 . 3 2 1 1 C2E HN1 H 1 11.970 0.017 . 1 38 . . . 502 C2E HN1 . 17496 1 1629 . 3 2 1 1 C2E HN11 H 1 13.445 0.008 . 1 17 . . . 502 C2E HN11 . 17496 1 1630 . 3 2 1 1 C2E HN21 H 1 5.537 0.020 . 2 12 . . . 502 C2E HN21 . 17496 1 1631 . 3 2 1 1 C2E C1' C 13 91.928 0.050 . 1 15 . . . 502 C2E C1' . 17496 1 1632 . 3 2 1 1 C2E C1A C 13 93.777 0.063 . 1 10 . . . 502 C2E C1A . 17496 1 1633 . 3 2 1 1 C2E C2' C 13 76.051 0.036 . 1 10 . . . 502 C2E C2' . 17496 1 1634 . 3 2 1 1 C2E C2A C 13 75.781 0.031 . 1 3 . . . 502 C2E C2A . 17496 1 1635 . 3 2 1 1 C2E C3' C 13 71.920 0.080 . 1 13 . . . 502 C2E C3' . 17496 1 1636 . 3 2 1 1 C2E C3A C 13 72.290 0.024 . 1 7 . . . 502 C2E C3A . 17496 1 1637 . 3 2 1 1 C2E C4' C 13 81.540 0.061 . 1 13 . . . 502 C2E C4' . 17496 1 1638 . 3 2 1 1 C2E C4A C 13 82.927 0.032 . 1 3 . . . 502 C2E C4A . 17496 1 1639 . 3 2 1 1 C2E C5' C 13 64.099 0.020 . 1 2 . . . 502 C2E C5' . 17496 1 1640 . 3 2 1 1 C2E C5A C 13 64.706 0.040 . 1 1 . . . 502 C2E C5A . 17496 1 1641 . 3 2 1 1 C2E N1 N 15 147.081 0.040 . 1 1 . . . 502 C2E N1 . 17496 1 1642 . 3 2 1 1 C2E N2 N 15 69.534 0.021 . 1 3 . . . 502 C2E N2 . 17496 1 1643 . 3 2 1 1 C2E N7 N 15 232.095 0.080 . 1 1 . . . 502 C2E N7 . 17496 1 1644 . 3 2 1 1 C2E N71 N 15 228.344 0.080 . 1 1 . . . 502 C2E N71 . 17496 1 stop_ save_