data_17496 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the PilZ Domain Protein PA4608 Complex with Cyclic Di-GMP Identifies Charge Clustering as Molecular Readout ; _BMRB_accession_number 17496 _BMRB_flat_file_name bmr17496.str _Entry_type original _Submission_date 2011-02-28 _Accession_date 2011-02-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Habazettl Judith . . 2 Allan Martin . . 3 Jenal Urs . . 4 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 768 "13C chemical shifts" 573 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 original author . stop_ _Original_release_date 2011-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21310957 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Habazettl Judith . . 2 Allan Martin G. . 3 Jenal Urs . . 4 Grzesiek Stephan . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14304 _Page_last 14314 _Year 2011 _Details . loop_ _Keyword c-di-GMP NMR PA4608 PilZ 'Pseudomonas aeruginosa' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PA4608 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PA4608 $PA4608 C2E_1 $C2E C2E_2 $C2E stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'single-domain PilZ protein PA4608 in complex with dimeric c-di-GMP' save_ ######################## # Monomeric polymers # ######################## save_PA4608 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PA4608 _Molecular_mass 14593.500 _Mol_thiol_state 'all free' loop_ _Biological_function 'bacterial c-di-GMP receptor' 'single-domain PilZ protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MSDQHDERRRFHRIAFDADS EILQGERRWEVLLHDVSLHG ILVGQPQDWNGDPQRPFEAR LYLGLDVLIRMEISLAWARD GLLGFECQHIDLDSISHLRR LVELNLGDEELLERELALLV SAHDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 SER 23 3 ASP 24 4 GLN 25 5 HIS 26 6 ASP 27 7 GLU 28 8 ARG 29 9 ARG 30 10 ARG 31 11 PHE 32 12 HIS 33 13 ARG 34 14 ILE 35 15 ALA 36 16 PHE 37 17 ASP 38 18 ALA 39 19 ASP 40 20 SER 41 21 GLU 42 22 ILE 43 23 LEU 44 24 GLN 45 25 GLY 46 26 GLU 47 27 ARG 48 28 ARG 49 29 TRP 50 30 GLU 51 31 VAL 52 32 LEU 53 33 LEU 54 34 HIS 55 35 ASP 56 36 VAL 57 37 SER 58 38 LEU 59 39 HIS 60 40 GLY 61 41 ILE 62 42 LEU 63 43 VAL 64 44 GLY 65 45 GLN 66 46 PRO 67 47 GLN 68 48 ASP 69 49 TRP 70 50 ASN 71 51 GLY 72 52 ASP 73 53 PRO 74 54 GLN 75 55 ARG 76 56 PRO 77 57 PHE 78 58 GLU 79 59 ALA 80 60 ARG 81 61 LEU 82 62 TYR 83 63 LEU 84 64 GLY 85 65 LEU 86 66 ASP 87 67 VAL 88 68 LEU 89 69 ILE 90 70 ARG 91 71 MET 92 72 GLU 93 73 ILE 94 74 SER 95 75 LEU 96 76 ALA 97 77 TRP 98 78 ALA 99 79 ARG 100 80 ASP 101 81 GLY 102 82 LEU 103 83 LEU 104 84 GLY 105 85 PHE 106 86 GLU 107 87 CYS 108 88 GLN 109 89 HIS 110 90 ILE 111 91 ASP 112 92 LEU 113 93 ASP 114 94 SER 115 95 ILE 116 96 SER 117 97 HIS 118 98 LEU 119 99 ARG 120 100 ARG 121 101 LEU 122 102 VAL 123 103 GLU 124 104 LEU 125 105 ASN 126 106 LEU 127 107 GLY 128 108 ASP 129 109 GLU 130 110 GLU 131 111 LEU 132 112 LEU 133 113 GLU 134 114 ARG 135 115 GLU 136 116 LEU 137 117 ALA 138 118 LEU 139 119 LEU 140 120 VAL 141 121 SER 142 122 ALA 143 123 HIS 144 124 ASP 145 125 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1YWU "Solution Nmr Structure Of Pseudomonas Aeruginosa Protein Pa4608. Northeast Structural Genomics Target Pat7" 87.59 149 99.21 99.21 1.53e-69 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 1.86e-95 DBJ BAK87859 "hypothetical protein NCGM2_0983 [Pseudomonas aeruginosa NCGM2.S1]" 86.21 125 100.00 100.00 2.47e-80 DBJ BAP21553 "hypothetical protein NCGM1900_2451 [Pseudomonas aeruginosa]" 86.21 125 100.00 100.00 2.47e-80 DBJ BAP53111 "hypothetical protein NCGM1984_5169 [Pseudomonas aeruginosa]" 86.21 125 100.00 100.00 2.47e-80 DBJ BAQ42358 "hypothetical protein PA257_5789 [Pseudomonas aeruginosa]" 86.21 125 100.00 100.00 2.47e-80 DBJ BAR70033 "cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" 86.21 125 100.00 100.00 2.47e-80 EMBL CAW29747 "hypothetical protein PLES_49931 [Pseudomonas aeruginosa LESB58]" 86.21 125 100.00 100.00 2.47e-80 EMBL CCQ83984 "hypothetical protein PA18A_562 [Pseudomonas aeruginosa 18A]" 86.21 125 100.00 100.00 2.47e-80 EMBL CDH73305 "hypothetical protein P38_5109 [Pseudomonas aeruginosa MH38]" 86.21 125 100.00 100.00 2.47e-80 EMBL CDH79614 "hypothetical protein PAMH27_5249 [Pseudomonas aeruginosa MH27]" 86.21 125 100.00 100.00 2.47e-80 EMBL CDI93152 "type IV pilus assembly PilZ [Pseudomonas aeruginosa PA38182]" 86.21 125 100.00 100.00 2.47e-80 GB AAG07996 "hypothetical protein PA4608 [Pseudomonas aeruginosa PAO1]" 86.21 125 100.00 100.00 2.47e-80 GB ABJ13986 "conserved hypothetical protein [Pseudomonas aeruginosa UCBPP-PA14]" 86.21 125 100.00 100.00 2.47e-80 GB ABR81943 "hypothetical protein PSPA7_5248 [Pseudomonas aeruginosa PA7]" 86.21 125 99.20 100.00 1.40e-79 GB AEO77182 "hypothetical protein PAM18_4702 [Pseudomonas aeruginosa M18]" 86.21 125 100.00 100.00 2.47e-80 GB AFM67158 "hypothetical protein PADK2_24475 [Pseudomonas aeruginosa DK2]" 86.21 125 100.00 100.00 2.47e-80 REF NP_253298 "hypothetical protein PA4608 [Pseudomonas aeruginosa PAO1]" 86.21 125 100.00 100.00 2.47e-80 REF WP_003094864 "MULTISPECIES: Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas]" 86.21 125 100.00 100.00 2.47e-80 REF WP_003123411 "Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" 86.21 125 99.20 100.00 7.36e-80 REF WP_003153057 "Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" 86.21 125 99.20 100.00 1.40e-79 REF WP_024914602 "Cyclic diguanosine monophosphate-binding protein PA4608 [Pseudomonas aeruginosa]" 86.21 125 98.40 100.00 3.99e-79 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 2.47e-80 stop_ save_ ############# # Ligands # ############# save_C2E _Saveframe_category ligand _Mol_type non-polymer _Name_common "C2E (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))" _BMRB_code . _PDB_code C2E _Molecular_mass 690.411 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P1 P1 P . 0 . ? O2P O2P O . 0 . ? O1P O1P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? P11 P11 P . 0 . ? O21 O21 O . 0 . ? O11 O11 O . 0 . ? O5A O5A O . 0 . ? C5A C5A C . 0 . ? C4A C4A C . 0 . ? O4A O4A O . 0 . ? C3A C3A C . 0 . ? O3A O3A O . 0 . ? C2A C2A C . 0 . ? O2A O2A O . 0 . ? C1A C1A C . 0 . ? N91 N91 N . 0 . ? C81 C81 C . 0 . ? N71 N71 N . 0 . ? C51 C51 C . 0 . ? C61 C61 C . 0 . ? O61 O61 O . 0 . ? N11 N11 N . 0 . ? C21 C21 C . 0 . ? N21 N21 N . 0 . ? N31 N31 N . 0 . ? C41 C41 C . 0 . ? HO2P HO2P H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HO21 HO21 H . 0 . ? H511 H511 H . 0 . ? H512 H512 H . 0 . ? H4A H4A H . 0 . ? H3A H3A H . 0 . ? H2A H2A H . 0 . ? HO2A HO2A H . 0 . ? H1A H1A H . 0 . ? H81 H81 H . 0 . ? HN11 HN11 H . 0 . ? HN24 HN24 H . 0 . ? HN23 HN23 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING P1 O2P ? ? DOUB O1P P1 ? ? SING O5' P1 ? ? SING C5' O5' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C3' C4' ? ? SING O3' P11 ? ? SING O3' C3' ? ? SING C2' C3' ? ? SING C2' C1' ? ? SING O2' C2' ? ? SING C1' O4' ? ? SING C1' N9 ? ? SING N9 C4 ? ? SING N9 C8 ? ? DOUB C8 N7 ? ? SING C5 N7 ? ? SING C5 C6 ? ? DOUB C6 O6 ? ? SING N1 C6 ? ? SING C2 N1 ? ? SING N2 C2 ? ? DOUB N3 C2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING P11 O21 ? ? SING P11 O5A ? ? DOUB O11 P11 ? ? SING C5A O5A ? ? SING C5A C4A ? ? SING C4A O4A ? ? SING C4A C3A ? ? SING O4A C1A ? ? SING C3A C2A ? ? SING O3A C3A ? ? SING O3A P1 ? ? SING C2A O2A ? ? SING C1A C2A ? ? SING C1A N91 ? ? SING N91 C41 ? ? DOUB C81 N71 ? ? SING C81 N91 ? ? SING N71 C51 ? ? DOUB C51 C41 ? ? SING C51 C61 ? ? DOUB C61 O61 ? ? SING C61 N11 ? ? SING C21 N11 ? ? SING C21 N21 ? ? DOUB N31 C21 ? ? SING C41 N31 ? ? SING O2P HO2P ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' H4' ? ? SING C3' H3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' H1' ? ? SING C8 H8 ? ? SING N1 HN1 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING O21 HO21 ? ? SING C5A H511 ? ? SING C5A H512 ? ? SING C4A H4A ? ? SING C3A H3A ? ? SING C2A H2A ? ? SING O2A HO2A ? ? SING C1A H1A ? ? SING C81 H81 ? ? SING N11 HN11 ? ? SING N21 HN24 ? ? SING N21 HN23 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PA4608 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PA4608 'recombinant technology' . Escherichia coli BL21 pET15 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM 15N-13C labeled Protein sample in complex with unlabeled c-di-GMP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 0.8 mM '[U-99% 13C; U-99% 15N]' $C2E 1.6 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details ; 1.1mM 15N-13C labeled PA4608 without ligand ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 1.1 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 15N-13C labeled PA4608, unlabeled c-di-GMP ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 0.8 mM '[U-99% 13C; U-99% 15N]' $C2E 1.6 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 15N-13C-PA4608 15N-13C c-di-GMP ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 1.0 mM '[U-99% 13C; U-99% 15N]' $C2E 2.0 mM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM 15N-13C-PA4608 15N-13C c-di-GMP in PF1 phage 18mg/ml ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 0.6 mM '[U-99% 13C; U-99% 15N]' $C2E 1.2 mM '[U-99% 13C; U-99% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details ; 15N-13C-PA4608 15N-13C c-di-GMP ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 1.0 mM '[U-99% 13C; U-99% 15N]' $C2E 2.0 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details ; 15N PA4608 0.5 equivalent 15N-13C c-di-GMP and 0.5 equivalent unlabeled c-di-GMP ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 1.2 mM '[U-99% 13C; U-99% 15N]' $C2E 0.6 mM '[U-99% 13C; U-99% 15N]' $C2E 0.6 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details ; 0.5mM 15N labeled PA4608 without ligand with Pf1 phage 26mg/ml ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 250 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $PA4608 0.5 mM '[U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'TXI probe head' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DPX _Field_strength 800 _Details 'TCI probe head' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_(Ribose)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY (Ribose)' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_(Ribose)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY (Ribose)' _Sample_label $sample_3 save_ save_HAHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HAHB _Sample_label $sample_2 save_ save_HAHB_(Ribose)_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'HAHB (Ribose)' _Sample_label $sample_3 save_ save_HAHB_(Ribose)_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'HAHB (Ribose)' _Sample_label $sample_4 save_ save_13C-{13Cg}spin-echo_difference_H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-{13Cg}spin-echo difference H-15N HSQC' _Sample_label $sample_5 save_ save_15N-{13Cg}_spin-echo_diference_H-15N_HAQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{13Cg} spin-echo diference H-15N HAQC' _Sample_label $sample_5 save_ save_Methyl_C_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'Methyl C' _Sample_label $sample_2 save_ save_Methyl_N_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'Methyl N' _Sample_label $sample_2 save_ save_3D_1H-15N_ROESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N ROESY' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY(aliphatic)_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(aliphatic)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(aromatic)_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aromatic)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY(Ribose)_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY(Ribose)' _Sample_label $sample_5 save_ save_4D_13C-13C_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_(filtered_against_H_bound_to_13C,_15N)_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (filtered against H bound to 13C, 15N)' _Sample_label $sample_1 save_ save_IPAP_1H-15N_HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP 1H-15N HSQC' _Sample_label $sample_1 save_ save_IPAP_1H-15N_HSQC_27 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP 1H-15N HSQC' _Sample_label $sample_4 save_ save_J-resolved_ct_13C-HSQC_28 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-resolved ct 13C-HSQC' _Sample_label $sample_5 save_ save_J-resolved_ct_13C-HSQC_29 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-resolved ct 13C-HSQC' _Sample_label $sample_4 save_ save_2D_H-resolved_15N_EXSY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H-resolved 15N EXSY' _Sample_label $sample_6 save_ save_3D_H-15N-15N_EXSY_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H-15N-15N EXSY' _Sample_label $sample_6 save_ save_IPAP_1H-15N_HSQC_32 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP 1H-15N HSQC' _Sample_label $sample_7 save_ save_IPAP_1H-15N_HSQC_33 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP 1H-15N HSQC' _Sample_label $sample_8 save_ save_2D_1H_resolved_15N_EXSY_34 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H resolved 15N EXSY' _Sample_label $sample_6 save_ save_2D_1H-resolved_15N_EXSY_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-resolved 15N EXSY' _Sample_label $sample_6 save_ save_2D_1H-15N_HSQC_36 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_15N_Relaxation_37 _Saveframe_category NMR_applied_experiment _Experiment_name '15N Relaxation' _Sample_label $sample_7 save_ save_15N_Relaxation_38 _Saveframe_category NMR_applied_experiment _Experiment_name '15N Relaxation' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . pH pressure 1 . atm temperature 313 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 0 internal indirect . . . 0.251449530 $entry_citation $entry_citation water H 1 protons ppm 4.820684 internal direct . . . 1.0 $entry_citation $entry_citation water N 15 protons ppm 0 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HCCH-TOCSY (Ribose)' '3D 1H-15N ROESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY(aliphatic)' '3D 1H-13C NOESY (aromatic)' '3D 1H-13C NOESY(Ribose)' '2D 1H-1H NOESY' '2D 1H-1H NOESY (filtered against H bound to 13C, 15N)' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PA4608 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -14 6 HIS HA H 4.580 0.000 1 2 -14 6 HIS HB3 H 3.023 0.000 2 3 -14 6 HIS C C 174.940 0.000 1 4 -14 6 HIS CA C 56.173 0.000 1 5 -14 6 HIS CB C 30.656 0.000 1 6 -13 7 HIS H H 8.359 0.018 1 7 -13 7 HIS CA C 56.219 0.000 1 8 -13 7 HIS N N 120.874 0.035 1 9 -10 10 HIS HA H 4.474 0.000 1 10 -10 10 HIS C C 175.164 0.000 1 11 -10 10 HIS CA C 55.278 0.000 1 12 -9 11 SER H H 8.458 0.020 1 13 -9 11 SER HA H 4.520 0.000 1 14 -9 11 SER HB3 H 3.893 0.000 2 15 -9 11 SER C C 174.644 0.000 1 16 -9 11 SER CA C 58.423 0.000 1 17 -9 11 SER CB C 63.918 0.000 1 18 -9 11 SER N N 116.986 0.015 1 19 -8 12 SER H H 8.505 0.019 1 20 -8 12 SER HA H 4.501 0.004 1 21 -8 12 SER HB3 H 3.943 0.000 2 22 -8 12 SER C C 174.966 0.000 1 23 -8 12 SER CA C 58.746 0.012 1 24 -8 12 SER CB C 63.931 0.000 1 25 -8 12 SER N N 118.082 0.015 1 26 -7 13 GLY H H 8.432 0.015 1 27 -7 13 GLY HA3 H 4.001 0.009 2 28 -7 13 GLY CA C 45.276 0.008 1 29 -7 13 GLY N N 110.509 0.018 1 30 -6 14 LEU H H 8.113 0.076 1 31 -6 14 LEU HA H 4.370 0.015 1 32 -6 14 LEU HB2 H 1.579 0.000 2 33 -6 14 LEU HB3 H 1.619 0.000 2 34 -6 14 LEU HG H 1.580 0.001 1 35 -6 14 LEU HD1 H 0.886 0.012 2 36 -6 14 LEU HD2 H 0.845 0.000 2 37 -6 14 LEU C C 177.178 0.000 1 38 -6 14 LEU CA C 55.201 0.051 1 39 -6 14 LEU CB C 42.479 0.000 1 40 -6 14 LEU CG C 26.941 0.000 1 41 -6 14 LEU CD1 C 24.969 0.000 2 42 -6 14 LEU CD2 C 23.609 0.000 2 43 -6 14 LEU N N 121.569 0.019 1 44 -5 15 VAL H H 8.183 0.015 1 45 -5 15 VAL HA H 4.397 0.000 1 46 -5 15 VAL HB H 2.066 0.008 1 47 -5 15 VAL HG1 H 0.959 0.000 2 48 -5 15 VAL HG2 H 0.907 0.005 2 49 -5 15 VAL CA C 59.908 0.005 1 50 -5 15 VAL CB C 32.627 0.000 1 51 -5 15 VAL CG1 C 21.052 0.000 2 52 -5 15 VAL CG2 C 20.495 0.000 2 53 -5 15 VAL N N 122.996 0.022 1 54 -4 16 PRO HA H 4.437 0.000 1 55 -4 16 PRO HB2 H 1.910 0.000 2 56 -4 16 PRO HB3 H 2.305 0.000 2 57 -4 16 PRO HG2 H 1.966 0.000 2 58 -4 16 PRO HG3 H 2.053 0.000 2 59 -4 16 PRO HD2 H 3.670 0.000 2 60 -4 16 PRO HD3 H 3.886 0.000 2 61 -4 16 PRO C C 176.906 0.000 1 62 -4 16 PRO CA C 63.137 0.013 1 63 -4 16 PRO CB C 32.193 0.000 1 64 -4 16 PRO CG C 27.471 0.000 1 65 -4 16 PRO CD C 51.089 0.000 1 66 -3 17 ARG H H 8.547 0.015 1 67 -3 17 ARG HA H 4.333 0.000 1 68 -3 17 ARG HB2 H 1.801 0.000 2 69 -3 17 ARG HB3 H 1.871 0.000 2 70 -3 17 ARG HG2 H 1.673 0.000 2 71 -3 17 ARG HG3 H 1.719 0.000 2 72 -3 17 ARG HD3 H 3.193 0.000 2 73 -3 17 ARG C C 177.014 0.000 1 74 -3 17 ARG CA C 56.409 0.006 1 75 -3 17 ARG CB C 30.931 0.000 1 76 -3 17 ARG CG C 27.151 0.000 1 77 -3 17 ARG CD C 43.423 0.000 1 78 -3 17 ARG N N 122.135 0.013 1 79 -2 18 GLY H H 8.550 0.014 1 80 -2 18 GLY HA3 H 4.017 0.009 2 81 -2 18 GLY C C 174.210 0.000 1 82 -2 18 GLY CA C 45.343 0.005 1 83 -2 18 GLY N N 110.454 0.021 1 84 -1 19 SER H H 8.282 0.016 1 85 -1 19 SER HA H 4.561 0.000 1 86 -1 19 SER HB2 H 3.852 0.005 2 87 -1 19 SER HB3 H 3.902 0.000 2 88 -1 19 SER CA C 58.509 0.061 1 89 -1 19 SER CB C 63.880 0.000 1 90 -1 19 SER N N 115.712 0.021 1 91 0 20 HIS HA H 4.620 0.016 1 92 0 20 HIS HB2 H 3.085 0.013 2 93 0 20 HIS HB3 H 3.144 0.010 2 94 0 20 HIS HD2 H 7.016 0.018 1 95 0 20 HIS HE1 H 7.885 0.011 1 96 0 20 HIS C C 175.277 0.000 1 97 0 20 HIS CA C 56.455 0.055 1 98 0 20 HIS CB C 30.377 0.000 1 99 0 20 HIS CD2 C 119.723 0.031 1 100 0 20 HIS CE1 C 137.185 0.035 1 101 1 21 MET H H 8.246 0.011 1 102 1 21 MET HA H 4.401 0.014 1 103 1 21 MET HB2 H 1.889 0.012 2 104 1 21 MET HB3 H 2.000 0.009 2 105 1 21 MET HG2 H 2.336 0.014 2 106 1 21 MET HG3 H 2.423 0.012 2 107 1 21 MET HE H 1.980 0.012 1 108 1 21 MET C C 176.180 0.010 1 109 1 21 MET CA C 55.636 0.011 1 110 1 21 MET CB C 32.644 0.084 1 111 1 21 MET CG C 31.962 0.074 1 112 1 21 MET CE C 16.899 0.009 1 113 1 21 MET N N 121.499 0.037 1 114 2 22 SER H H 8.349 0.014 1 115 2 22 SER HA H 4.389 0.014 1 116 2 22 SER HB2 H 3.800 0.003 2 117 2 22 SER HB3 H 3.840 0.021 2 118 2 22 SER C C 174.281 0.010 1 119 2 22 SER CA C 58.507 0.013 1 120 2 22 SER CB C 63.904 0.023 1 121 2 22 SER N N 116.603 0.018 1 122 3 23 ASP H H 8.333 0.014 1 123 3 23 ASP HA H 4.535 0.011 1 124 3 23 ASP HB2 H 2.626 0.011 1 125 3 23 ASP HB3 H 2.626 0.011 1 126 3 23 ASP C C 175.997 0.010 1 127 3 23 ASP CA C 54.404 0.019 1 128 3 23 ASP CB C 40.985 0.011 1 129 3 23 ASP N N 121.908 0.036 1 130 4 24 GLN H H 8.130 0.012 1 131 4 24 GLN HA H 4.162 0.010 1 132 4 24 GLN HB2 H 1.803 0.012 2 133 4 24 GLN HB3 H 1.942 0.015 2 134 4 24 GLN HG2 H 2.177 0.011 1 135 4 24 GLN HG3 H 2.177 0.011 1 136 4 24 GLN HE21 H 7.480 0.014 2 137 4 24 GLN HE22 H 6.766 0.014 2 138 4 24 GLN C C 175.496 0.010 1 139 4 24 GLN CA C 55.703 0.015 1 140 4 24 GLN CB C 29.181 0.038 1 141 4 24 GLN CG C 33.545 0.028 1 142 4 24 GLN N N 119.549 0.013 1 143 4 24 GLN NE2 N 112.826 0.032 1 144 5 25 HIS H H 8.068 0.018 1 145 5 25 HIS HA H 4.462 0.023 1 146 5 25 HIS HB2 H 2.868 0.018 2 147 5 25 HIS HB3 H 2.961 0.016 2 148 5 25 HIS HD2 H 6.949 0.005 1 149 5 25 HIS C C 174.347 0.010 1 150 5 25 HIS CA C 55.771 0.022 1 151 5 25 HIS CB C 30.058 0.025 1 152 5 25 HIS CD2 C 120.578 0.037 1 153 5 25 HIS N N 119.279 0.025 1 154 6 26 ASP H H 8.225 0.012 1 155 6 26 ASP HA H 4.484 0.013 1 156 6 26 ASP HB2 H 2.413 0.011 1 157 6 26 ASP HB3 H 2.532 0.015 1 158 6 26 ASP C C 175.408 0.010 1 159 6 26 ASP CA C 53.864 0.022 1 160 6 26 ASP CB C 41.179 0.015 1 161 6 26 ASP N N 121.163 0.030 1 162 7 27 GLU H H 8.279 0.019 1 163 7 27 GLU HA H 4.229 0.017 1 164 7 27 GLU HB2 H 1.794 0.022 2 165 7 27 GLU HB3 H 1.959 0.015 2 166 7 27 GLU HG2 H 2.157 0.020 2 167 7 27 GLU HG3 H 2.345 0.009 2 168 7 27 GLU C C 175.750 0.010 1 169 7 27 GLU CA C 56.226 0.016 1 170 7 27 GLU CB C 30.039 0.013 1 171 7 27 GLU N N 122.867 0.019 1 172 8 28 ARG H H 8.283 0.016 1 173 8 28 ARG HA H 4.219 0.022 1 174 8 28 ARG HB2 H 1.590 0.025 2 175 8 28 ARG HB3 H 2.080 0.019 2 176 8 28 ARG HG3 H 1.614 0.025 2 177 8 28 ARG HD2 H 2.910 0.023 2 178 8 28 ARG HD3 H 3.144 0.020 2 179 8 28 ARG HE H 6.259 0.039 1 180 8 28 ARG HH21 H 6.679 0.021 2 181 8 28 ARG C C 177.001 0.010 1 182 8 28 ARG CA C 57.237 0.051 1 183 8 28 ARG CB C 31.646 0.026 1 184 8 28 ARG CG C 26.940 0.033 1 185 8 28 ARG CD C 44.671 0.054 1 186 8 28 ARG N N 129.980 0.033 1 187 8 28 ARG NE N 79.867 0.054 1 188 8 28 ARG NH2 N 70.132 0.060 2 189 9 29 ARG H H 9.843 0.016 1 190 9 29 ARG HA H 4.822 0.016 1 191 9 29 ARG HB2 H 1.549 0.023 2 192 9 29 ARG HB3 H 2.023 0.022 2 193 9 29 ARG HG2 H 1.784 0.027 2 194 9 29 ARG HG3 H 1.915 0.032 2 195 9 29 ARG HD2 H 2.724 0.020 2 196 9 29 ARG HD3 H 3.102 0.017 2 197 9 29 ARG HE H 8.835 0.026 1 198 9 29 ARG HH21 H 7.600 0.027 2 199 9 29 ARG HH22 H 7.182 0.036 2 200 9 29 ARG C C 178.851 0.010 1 201 9 29 ARG CA C 56.619 0.002 1 202 9 29 ARG CB C 30.797 0.017 1 203 9 29 ARG CD C 44.497 0.129 1 204 9 29 ARG N N 118.629 0.033 1 205 9 29 ARG NE N 84.915 0.047 1 206 9 29 ARG NH2 N 73.803 0.079 2 207 10 30 ARG H H 10.063 0.021 1 208 10 30 ARG HA H 3.833 0.012 1 209 10 30 ARG HB2 H 1.188 0.022 2 210 10 30 ARG HB3 H 1.334 0.016 2 211 10 30 ARG HG2 H 1.565 0.018 2 212 10 30 ARG HG3 H 1.689 0.014 2 213 10 30 ARG HD2 H 2.888 0.015 2 214 10 30 ARG HD3 H 3.260 0.013 2 215 10 30 ARG HE H 8.164 0.027 1 216 10 30 ARG C C 174.011 0.060 1 217 10 30 ARG CA C 56.249 0.048 1 218 10 30 ARG CB C 30.570 0.084 1 219 10 30 ARG CG C 26.148 0.049 1 220 10 30 ARG CD C 43.413 0.031 1 221 10 30 ARG N N 124.671 0.037 1 222 10 30 ARG NE N 86.759 0.044 1 223 11 31 PHE H H 6.489 0.017 1 224 11 31 PHE HD1 H 7.282 0.019 3 225 11 31 PHE HD2 H 7.282 0.019 3 226 11 31 PHE HE1 H 7.080 0.005 3 227 11 31 PHE HE2 H 7.080 0.005 3 228 11 31 PHE HZ H 6.823 0.004 1 229 11 31 PHE CA C 55.025 0.003 1 230 11 31 PHE CD1 C 132.572 0.098 3 231 11 31 PHE CD2 C 132.572 0.098 3 232 11 31 PHE CE1 C 131.814 0.059 3 233 11 31 PHE CE2 C 131.814 0.059 3 234 11 31 PHE CZ C 129.790 0.048 1 235 11 31 PHE N N 109.724 0.032 1 236 12 32 HIS HA H 4.395 0.040 1 237 12 32 HIS HB2 H 1.976 0.005 2 238 12 32 HIS HB3 H 2.074 0.007 2 239 12 32 HIS HD2 H 7.329 0.001 1 240 12 32 HIS HE1 H 8.582 0.006 1 241 12 32 HIS CD2 C 120.306 0.037 1 242 12 32 HIS CE1 C 136.453 0.026 1 243 13 33 ARG HA H 4.617 0.012 1 244 13 33 ARG HB2 H 1.665 0.022 2 245 13 33 ARG HB3 H 1.784 0.012 2 246 13 33 ARG HG2 H 1.425 0.002 2 247 13 33 ARG HG3 H 1.502 0.050 2 248 13 33 ARG HD2 H 2.865 0.030 2 249 13 33 ARG HD3 H 3.111 0.021 2 250 13 33 ARG HE H 7.029 0.021 1 251 13 33 ARG HH21 H 9.882 0.023 2 252 13 33 ARG HH22 H 7.062 0.025 2 253 13 33 ARG C C 175.465 0.030 1 254 13 33 ARG CA C 55.645 0.015 1 255 13 33 ARG CD C 44.205 0.026 1 256 13 33 ARG NE N 85.051 0.030 1 257 13 33 ARG NH2 N 80.713 0.042 2 258 14 34 ILE H H 9.294 0.014 1 259 14 34 ILE HA H 4.504 0.014 1 260 14 34 ILE HB H 1.991 0.011 1 261 14 34 ILE HG12 H 1.270 0.018 2 262 14 34 ILE HG13 H 1.478 0.011 2 263 14 34 ILE HG2 H 0.893 0.012 1 264 14 34 ILE HD1 H 0.755 0.013 1 265 14 34 ILE C C 175.086 0.010 1 266 14 34 ILE CA C 58.722 0.023 1 267 14 34 ILE CB C 39.711 0.023 1 268 14 34 ILE CG1 C 27.502 0.010 1 269 14 34 ILE CG2 C 18.209 0.004 1 270 14 34 ILE CD1 C 13.466 0.020 1 271 14 34 ILE N N 122.589 0.049 1 272 15 35 ALA H H 8.716 0.015 1 273 15 35 ALA HA H 4.670 0.012 1 274 15 35 ALA HB H 1.478 0.012 1 275 15 35 ALA C C 176.936 0.010 1 276 15 35 ALA CA C 52.680 0.025 1 277 15 35 ALA CB C 18.779 0.021 1 278 15 35 ALA N N 129.622 0.020 1 279 16 36 PHE H H 7.817 0.012 1 280 16 36 PHE HA H 4.420 0.011 1 281 16 36 PHE HB2 H 2.702 0.011 2 282 16 36 PHE HB3 H 2.908 0.011 2 283 16 36 PHE HD1 H 7.043 0.007 3 284 16 36 PHE HD2 H 7.043 0.007 3 285 16 36 PHE HE1 H 7.208 0.006 3 286 16 36 PHE HE2 H 7.208 0.006 3 287 16 36 PHE HZ H 7.218 0.007 1 288 16 36 PHE C C 172.116 0.010 1 289 16 36 PHE CA C 58.531 0.021 1 290 16 36 PHE CB C 42.860 0.021 1 291 16 36 PHE CD1 C 131.273 0.083 3 292 16 36 PHE CD2 C 131.273 0.083 3 293 16 36 PHE CE1 C 131.379 0.024 3 294 16 36 PHE CE2 C 131.379 0.024 3 295 16 36 PHE CZ C 129.814 0.045 1 296 16 36 PHE N N 124.816 0.023 1 297 17 37 ASP H H 7.371 0.014 1 298 17 37 ASP HA H 5.074 0.014 1 299 17 37 ASP HB2 H 2.505 0.012 1 300 17 37 ASP HB3 H 2.505 0.012 1 301 17 37 ASP C C 174.936 0.010 1 302 17 37 ASP CA C 52.936 0.011 1 303 17 37 ASP CB C 42.014 0.006 1 304 17 37 ASP N N 121.958 0.026 1 305 18 38 ALA H H 7.149 0.016 1 306 18 38 ALA HA H 4.426 0.013 1 307 18 38 ALA HB H 1.325 0.009 1 308 18 38 ALA C C 176.357 0.010 1 309 18 38 ALA CA C 51.898 0.023 1 310 18 38 ALA CB C 21.846 0.011 1 311 18 38 ALA N N 122.925 0.039 1 312 19 39 ASP H H 8.614 0.013 1 313 19 39 ASP HA H 4.922 0.014 1 314 19 39 ASP HB2 H 2.705 0.011 1 315 19 39 ASP HB3 H 2.853 0.014 1 316 19 39 ASP C C 175.938 0.010 1 317 19 39 ASP CA C 55.501 0.030 1 318 19 39 ASP CB C 41.185 0.031 1 319 19 39 ASP N N 123.257 0.015 1 320 20 40 SER H H 8.841 0.012 1 321 20 40 SER HA H 5.565 0.007 1 322 20 40 SER HB2 H 3.054 0.003 2 323 20 40 SER HB3 H 3.620 0.012 2 324 20 40 SER C C 172.789 0.010 1 325 20 40 SER CA C 58.208 0.036 1 326 20 40 SER CB C 67.691 0.021 1 327 20 40 SER N N 117.430 0.023 1 328 21 41 GLU H H 8.983 0.011 1 329 21 41 GLU HA H 5.493 0.009 1 330 21 41 GLU HB2 H 2.081 0.012 2 331 21 41 GLU HB3 H 2.123 0.020 2 332 21 41 GLU HG3 H 2.332 0.011 2 333 21 41 GLU C C 174.444 0.010 1 334 21 41 GLU CA C 54.731 0.028 1 335 21 41 GLU CB C 34.693 0.028 1 336 21 41 GLU CG C 36.976 0.014 1 337 21 41 GLU N N 121.804 0.030 1 338 22 42 ILE H H 9.108 0.012 1 339 22 42 ILE HA H 5.290 0.012 1 340 22 42 ILE HB H 1.963 0.010 1 341 22 42 ILE HG12 H 1.134 0.010 2 342 22 42 ILE HG13 H 1.349 0.010 2 343 22 42 ILE HG2 H 0.930 0.010 1 344 22 42 ILE HD1 H 0.196 0.010 1 345 22 42 ILE C C 174.406 0.010 1 346 22 42 ILE CA C 58.665 0.017 1 347 22 42 ILE CB C 40.356 0.018 1 348 22 42 ILE CG1 C 27.569 0.021 1 349 22 42 ILE CG2 C 18.784 0.011 1 350 22 42 ILE CD1 C 12.204 0.001 1 351 22 42 ILE N N 120.297 0.041 1 352 23 43 LEU H H 9.796 0.013 1 353 23 43 LEU HA H 5.568 0.011 1 354 23 43 LEU HB2 H 1.668 0.020 2 355 23 43 LEU HB3 H 1.876 0.011 2 356 23 43 LEU HG H 1.653 0.012 1 357 23 43 LEU HD1 H 0.817 0.012 2 358 23 43 LEU HD2 H 0.825 0.008 2 359 23 43 LEU C C 177.033 0.010 1 360 23 43 LEU CA C 54.850 0.049 1 361 23 43 LEU CB C 45.330 0.010 1 362 23 43 LEU CG C 29.130 0.009 1 363 23 43 LEU CD1 C 25.071 0.006 2 364 23 43 LEU CD2 C 25.849 0.010 2 365 23 43 LEU N N 125.819 0.020 1 366 24 44 GLN H H 8.526 0.012 1 367 24 44 GLN HA H 4.462 0.013 1 368 24 44 GLN HB2 H 1.811 0.040 2 369 24 44 GLN HB3 H 2.292 0.012 2 370 24 44 GLN HG2 H 1.795 0.017 2 371 24 44 GLN HG3 H 2.160 0.013 2 372 24 44 GLN HE21 H 6.494 0.013 2 373 24 44 GLN HE22 H 5.696 0.014 2 374 24 44 GLN C C 175.636 0.010 1 375 24 44 GLN CA C 57.018 0.016 1 376 24 44 GLN CB C 32.616 0.010 1 377 24 44 GLN CG C 34.317 0.031 1 378 24 44 GLN N N 121.030 0.031 1 379 24 44 GLN NE2 N 117.328 0.030 1 380 25 45 GLY H H 9.395 0.016 1 381 25 45 GLY HA2 H 3.686 0.015 2 382 25 45 GLY HA3 H 3.975 0.016 2 383 25 45 GLY C C 174.941 0.010 1 384 25 45 GLY CA C 47.283 0.030 1 385 25 45 GLY N N 120.628 0.013 1 386 26 46 GLU H H 9.239 0.014 1 387 26 46 GLU HA H 4.284 0.011 1 388 26 46 GLU HB2 H 1.878 0.011 1 389 26 46 GLU HB3 H 2.180 0.014 1 390 26 46 GLU HG2 H 2.205 0.012 2 391 26 46 GLU HG3 H 2.265 0.011 2 392 26 46 GLU C C 176.228 0.010 1 393 26 46 GLU CA C 56.536 0.050 1 394 26 46 GLU CB C 29.636 0.007 1 395 26 46 GLU CG C 36.353 0.088 1 396 26 46 GLU N N 126.987 0.020 1 397 27 47 ARG H H 7.948 0.012 1 398 27 47 ARG HA H 4.104 0.010 1 399 27 47 ARG HB2 H 1.609 0.012 1 400 27 47 ARG HB3 H 0.737 0.010 1 401 27 47 ARG HG2 H 1.337 0.009 2 402 27 47 ARG HG3 H 1.479 0.017 2 403 27 47 ARG HD2 H 3.079 0.012 2 404 27 47 ARG HD3 H 3.129 0.012 2 405 27 47 ARG HE H 7.049 0.016 1 406 27 47 ARG C C 174.733 0.010 1 407 27 47 ARG CA C 55.218 0.016 1 408 27 47 ARG CB C 31.651 0.007 1 409 27 47 ARG CG C 27.251 0.054 1 410 27 47 ARG CD C 42.833 0.022 1 411 27 47 ARG N N 120.585 0.022 1 412 27 47 ARG NE N 79.518 0.014 1 413 28 48 ARG H H 7.598 0.014 1 414 28 48 ARG HA H 5.056 0.011 1 415 28 48 ARG HB2 H 1.587 0.013 1 416 28 48 ARG HB3 H 1.587 0.013 1 417 28 48 ARG HG2 H 1.318 0.010 2 418 28 48 ARG HG3 H 1.391 0.010 2 419 28 48 ARG HD3 H 3.056 0.013 2 420 28 48 ARG HE H 7.648 0.021 1 421 28 48 ARG C C 174.351 0.010 1 422 28 48 ARG CA C 54.581 0.011 1 423 28 48 ARG CB C 33.836 0.009 1 424 28 48 ARG CG C 26.622 0.016 1 425 28 48 ARG CD C 43.615 0.009 1 426 28 48 ARG N N 120.942 0.017 1 427 28 48 ARG NE N 84.585 0.059 1 428 29 49 TRP H H 9.790 0.011 1 429 29 49 TRP HA H 5.027 0.013 1 430 29 49 TRP HB3 H 3.140 0.011 2 431 29 49 TRP HD1 H 7.530 0.012 1 432 29 49 TRP HE1 H 9.690 0.017 1 433 29 49 TRP HE3 H 7.848 0.008 1 434 29 49 TRP HZ2 H 7.273 0.008 1 435 29 49 TRP HZ3 H 6.945 0.006 1 436 29 49 TRP HH2 H 6.918 0.009 1 437 29 49 TRP C C 175.274 0.010 1 438 29 49 TRP CA C 58.126 0.012 1 439 29 49 TRP CB C 32.599 0.016 1 440 29 49 TRP CD1 C 127.396 0.082 1 441 29 49 TRP CE3 C 122.151 0.040 1 442 29 49 TRP CZ2 C 113.837 0.069 1 443 29 49 TRP CZ3 C 120.671 0.097 1 444 29 49 TRP CH2 C 123.980 0.041 1 445 29 49 TRP N N 123.484 0.051 1 446 29 49 TRP NE1 N 128.405 0.045 1 447 30 50 GLU H H 8.876 0.012 1 448 30 50 GLU HA H 4.772 0.012 1 449 30 50 GLU HB2 H 2.088 0.014 2 450 30 50 GLU HB3 H 2.166 0.016 2 451 30 50 GLU HG2 H 2.328 0.014 2 452 30 50 GLU HG3 H 2.456 0.011 2 453 30 50 GLU C C 176.655 0.010 1 454 30 50 GLU CA C 56.860 0.029 1 455 30 50 GLU CB C 30.013 0.040 1 456 30 50 GLU CG C 36.590 0.020 1 457 30 50 GLU N N 124.837 0.026 1 458 31 51 VAL H H 8.269 0.012 1 459 31 51 VAL HA H 5.000 0.011 1 460 31 51 VAL HB H 2.107 0.011 1 461 31 51 VAL HG1 H 0.731 0.010 1 462 31 51 VAL HG2 H 0.513 0.011 1 463 31 51 VAL C C 174.004 0.010 1 464 31 51 VAL CA C 58.357 0.014 1 465 31 51 VAL CB C 36.610 0.007 1 466 31 51 VAL CG1 C 22.204 0.023 1 467 31 51 VAL CG2 C 18.711 0.038 1 468 31 51 VAL N N 115.033 0.027 1 469 32 52 LEU H H 8.813 0.011 1 470 32 52 LEU HA H 4.649 0.013 1 471 32 52 LEU HB3 H 1.466 0.011 2 472 32 52 LEU HG H 1.384 0.011 1 473 32 52 LEU HD1 H 0.900 0.011 2 474 32 52 LEU HD2 H 0.822 0.010 2 475 32 52 LEU C C 175.725 0.010 1 476 32 52 LEU CA C 53.548 0.011 1 477 32 52 LEU CB C 42.398 0.018 1 478 32 52 LEU CG C 26.813 0.023 1 479 32 52 LEU CD1 C 24.298 0.039 2 480 32 52 LEU CD2 C 24.647 0.033 2 481 32 52 LEU N N 123.593 0.013 1 482 33 53 LEU H H 8.905 0.014 1 483 33 53 LEU HA H 4.409 0.011 1 484 33 53 LEU HB2 H 1.529 0.010 2 485 33 53 LEU HB3 H 1.918 0.014 2 486 33 53 LEU HG H 1.758 0.013 1 487 33 53 LEU HD1 H 0.956 0.016 2 488 33 53 LEU HD2 H 0.778 0.010 2 489 33 53 LEU C C 175.625 0.010 1 490 33 53 LEU CA C 55.467 0.016 1 491 33 53 LEU CB C 43.950 0.010 1 492 33 53 LEU CG C 26.994 0.034 1 493 33 53 LEU CD1 C 24.855 0.024 2 494 33 53 LEU CD2 C 27.265 0.016 2 495 33 53 LEU N N 128.450 0.030 1 496 34 54 HIS H H 9.250 0.013 1 497 34 54 HIS HA H 5.076 0.012 1 498 34 54 HIS HB2 H 2.685 0.012 2 499 34 54 HIS HB3 H 3.205 0.014 2 500 34 54 HIS HD2 H 6.730 0.004 1 501 34 54 HIS HE1 H 8.066 0.002 1 502 34 54 HIS C C 176.840 0.010 1 503 34 54 HIS CA C 56.823 0.026 1 504 34 54 HIS CB C 32.186 0.015 1 505 34 54 HIS CD2 C 119.236 0.061 1 506 34 54 HIS CE1 C 137.893 0.019 1 507 34 54 HIS N N 119.914 0.042 1 508 35 55 ASP H H 8.275 0.015 1 509 35 55 ASP HA H 5.272 0.014 1 510 35 55 ASP HB2 H 2.844 0.014 1 511 35 55 ASP HB3 H 2.691 0.011 1 512 35 55 ASP C C 173.109 0.010 1 513 35 55 ASP CA C 54.445 0.018 1 514 35 55 ASP CB C 42.934 0.036 1 515 35 55 ASP N N 116.779 0.030 1 516 36 56 VAL H H 8.804 0.012 1 517 36 56 VAL HA H 5.144 0.010 1 518 36 56 VAL HB H 2.045 0.009 1 519 36 56 VAL HG1 H 0.773 0.008 2 520 36 56 VAL HG2 H 0.855 0.011 2 521 36 56 VAL C C 171.621 0.010 1 522 36 56 VAL CA C 59.267 0.031 1 523 36 56 VAL CB C 36.333 0.013 1 524 36 56 VAL CG1 C 20.519 0.009 2 525 36 56 VAL CG2 C 21.535 0.011 2 526 36 56 VAL N N 111.925 0.024 1 527 37 57 SER H H 8.517 0.012 1 528 37 57 SER HA H 4.637 0.015 1 529 37 57 SER HB2 H 3.799 0.012 2 530 37 57 SER HB3 H 4.489 0.008 2 531 37 57 SER C C 172.481 0.010 1 532 37 57 SER CA C 55.758 0.023 1 533 37 57 SER CB C 68.155 0.078 1 534 37 57 SER N N 119.806 0.023 1 535 38 58 LEU H H 9.210 0.013 1 536 38 58 LEU HA H 4.079 0.012 1 537 38 58 LEU HB3 H 1.669 0.012 2 538 38 58 LEU HG H 1.919 0.011 1 539 38 58 LEU HD1 H 1.096 0.015 2 540 38 58 LEU HD2 H 0.889 0.014 2 541 38 58 LEU C C 174.617 0.010 1 542 38 58 LEU CA C 56.587 0.032 1 543 38 58 LEU CB C 42.655 0.013 1 544 38 58 LEU CG C 27.731 0.025 1 545 38 58 LEU CD1 C 26.116 0.006 2 546 38 58 LEU CD2 C 23.719 0.011 2 547 38 58 LEU N N 113.766 0.027 1 548 39 59 HIS H H 8.650 0.012 1 549 39 59 HIS HA H 4.523 0.014 1 550 39 59 HIS HD2 H 7.234 0.024 1 551 39 59 HIS HE1 H 7.844 0.030 1 552 39 59 HIS C C 174.338 0.010 1 553 39 59 HIS CA C 53.565 0.019 1 554 39 59 HIS CD2 C 120.618 0.017 1 555 39 59 HIS N N 112.632 0.029 1 556 40 60 GLY H H 7.481 0.014 1 557 40 60 GLY HA2 H 3.495 0.017 2 558 40 60 GLY HA3 H 4.919 0.023 2 559 40 60 GLY C C 170.645 0.010 1 560 40 60 GLY CA C 46.927 0.032 1 561 40 60 GLY N N 110.620 0.021 1 562 41 61 ILE H H 7.335 0.020 1 563 41 61 ILE HA H 5.042 0.020 1 564 41 61 ILE HB H 1.858 0.011 1 565 41 61 ILE HG12 H 0.607 0.012 2 566 41 61 ILE HG13 H 1.202 0.011 2 567 41 61 ILE HG2 H 0.878 0.014 1 568 41 61 ILE HD1 H 0.226 0.010 1 569 41 61 ILE C C 171.685 0.010 1 570 41 61 ILE CA C 60.102 0.019 1 571 41 61 ILE CB C 43.940 0.014 1 572 41 61 ILE CG1 C 25.580 0.024 1 573 41 61 ILE CG2 C 19.405 0.013 1 574 41 61 ILE CD1 C 13.364 0.014 1 575 41 61 ILE N N 108.100 0.035 1 576 42 62 LEU H H 8.173 0.013 1 577 42 62 LEU HA H 5.001 0.015 1 578 42 62 LEU HB2 H 2.077 0.018 2 579 42 62 LEU HB3 H 1.725 0.018 2 580 42 62 LEU HG H 1.039 0.011 1 581 42 62 LEU HD1 H 0.892 0.018 2 582 42 62 LEU HD2 H 0.996 0.023 2 583 42 62 LEU C C 176.668 0.010 1 584 42 62 LEU CA C 54.181 0.024 1 585 42 62 LEU CB C 45.709 0.044 1 586 42 62 LEU CG C 27.758 0.080 1 587 42 62 LEU CD1 C 24.153 0.066 2 588 42 62 LEU CD2 C 26.468 0.067 2 589 42 62 LEU N N 123.605 0.036 1 590 43 63 VAL H H 8.832 0.014 1 591 43 63 VAL HA H 5.354 0.009 1 592 43 63 VAL HB H 1.961 0.011 1 593 43 63 VAL HG1 H 0.701 0.012 2 594 43 63 VAL HG2 H 0.530 0.011 2 595 43 63 VAL C C 174.767 0.010 1 596 43 63 VAL CA C 57.486 0.030 1 597 43 63 VAL CB C 35.420 0.012 1 598 43 63 VAL CG1 C 22.039 0.011 2 599 43 63 VAL CG2 C 20.235 0.037 2 600 43 63 VAL N N 117.799 0.026 1 601 44 64 GLY H H 8.725 0.022 1 602 44 64 GLY HA2 H 3.693 0.013 2 603 44 64 GLY HA3 H 4.305 0.014 2 604 44 64 GLY C C 174.308 0.010 1 605 44 64 GLY CA C 44.693 0.014 1 606 44 64 GLY N N 106.020 0.055 1 607 45 65 GLN H H 8.606 0.011 1 608 45 65 GLN HA H 3.583 0.011 1 609 45 65 GLN HB2 H 1.200 0.010 2 610 45 65 GLN HB3 H 1.574 0.013 2 611 45 65 GLN HG2 H 1.208 0.013 2 612 45 65 GLN HG3 H 2.305 0.012 2 613 45 65 GLN HE21 H 7.784 0.013 2 614 45 65 GLN HE22 H 6.937 0.013 2 615 45 65 GLN CA C 53.889 0.043 1 616 45 65 GLN CB C 29.400 0.022 1 617 45 65 GLN CG C 33.204 0.020 1 618 45 65 GLN N N 127.179 0.022 1 619 45 65 GLN NE2 N 113.178 0.040 1 620 46 66 PRO HA H 4.817 0.017 1 621 46 66 PRO HB2 H 2.503 0.012 2 622 46 66 PRO HB3 H 2.573 0.009 2 623 46 66 PRO HG3 H 1.808 0.009 2 624 46 66 PRO HD2 H 2.889 0.016 2 625 46 66 PRO HD3 H 3.526 0.022 2 626 46 66 PRO C C 176.748 0.010 1 627 46 66 PRO CA C 62.355 0.050 1 628 46 66 PRO CB C 32.676 0.014 1 629 46 66 PRO CG C 27.845 0.008 1 630 46 66 PRO CD C 49.972 0.082 1 631 47 67 GLN H H 9.045 0.014 1 632 47 67 GLN HA H 4.165 0.013 1 633 47 67 GLN HB2 H 2.151 0.010 2 634 47 67 GLN HB3 H 2.163 0.012 2 635 47 67 GLN HG3 H 2.527 0.012 2 636 47 67 GLN HE21 H 7.722 0.012 2 637 47 67 GLN HE22 H 6.962 0.012 2 638 47 67 GLN C C 176.211 0.010 1 639 47 67 GLN CA C 57.870 0.011 1 640 47 67 GLN CB C 28.913 0.018 1 641 47 67 GLN CG C 33.881 0.011 1 642 47 67 GLN N N 120.180 0.027 1 643 47 67 GLN NE2 N 112.940 0.020 1 644 48 68 ASP H H 8.990 0.013 1 645 48 68 ASP HA H 4.637 0.015 1 646 48 68 ASP HB2 H 2.893 0.015 2 647 48 68 ASP HB3 H 2.921 0.011 2 648 48 68 ASP C C 176.367 0.010 1 649 48 68 ASP CA C 53.674 0.034 1 650 48 68 ASP CB C 39.429 0.028 1 651 48 68 ASP N N 118.490 0.015 1 652 49 69 TRP H H 7.758 0.010 1 653 49 69 TRP HA H 4.320 0.013 1 654 49 69 TRP HB2 H 3.076 0.031 2 655 49 69 TRP HB3 H 3.136 0.040 2 656 49 69 TRP HD1 H 6.976 0.018 1 657 49 69 TRP HE1 H 10.073 0.018 1 658 49 69 TRP HE3 H 5.879 0.009 1 659 49 69 TRP HZ2 H 6.707 0.010 1 660 49 69 TRP HZ3 H 5.431 0.009 1 661 49 69 TRP HH2 H 6.204 0.005 1 662 49 69 TRP C C 175.741 0.010 1 663 49 69 TRP CA C 57.436 0.050 1 664 49 69 TRP CB C 30.599 0.092 1 665 49 69 TRP CD1 C 128.086 0.067 1 666 49 69 TRP CE3 C 119.060 0.041 1 667 49 69 TRP CZ2 C 113.421 0.034 1 668 49 69 TRP CZ3 C 120.789 0.024 1 669 49 69 TRP CH2 C 124.595 0.056 1 670 49 69 TRP N N 119.318 0.045 1 671 49 69 TRP NE1 N 130.285 0.041 1 672 50 70 ASN H H 6.841 0.015 1 673 50 70 ASN HA H 4.447 0.013 1 674 50 70 ASN HB2 H 2.766 0.012 2 675 50 70 ASN HB3 H 2.985 0.012 2 676 50 70 ASN HD21 H 7.539 0.012 2 677 50 70 ASN HD22 H 6.652 0.012 2 678 50 70 ASN CA C 52.039 0.030 1 679 50 70 ASN CB C 36.491 0.005 1 680 50 70 ASN N N 125.048 0.041 1 681 50 70 ASN ND2 N 109.983 0.024 1 682 51 71 GLY HA2 H 2.367 0.009 2 683 51 71 GLY HA3 H 3.651 0.012 2 684 51 71 GLY C C 171.061 0.010 1 685 51 71 GLY CA C 45.624 0.024 1 686 52 72 ASP H H 9.433 0.012 1 687 52 72 ASP HA H 4.973 0.009 1 688 52 72 ASP HB2 H 2.515 0.013 2 689 52 72 ASP HB3 H 2.745 0.012 2 690 52 72 ASP CA C 50.529 0.013 1 691 52 72 ASP CB C 41.496 0.061 1 692 52 72 ASP N N 123.660 0.039 1 693 53 73 PRO HA H 4.556 0.011 1 694 53 73 PRO HB2 H 2.144 0.011 2 695 53 73 PRO HB3 H 2.392 0.009 2 696 53 73 PRO HG2 H 1.998 0.008 2 697 53 73 PRO HG3 H 2.056 0.010 2 698 53 73 PRO HD2 H 3.979 0.008 2 699 53 73 PRO HD3 H 4.236 0.008 2 700 53 73 PRO C C 177.982 0.010 1 701 53 73 PRO CA C 64.116 0.016 1 702 53 73 PRO CB C 33.088 0.017 1 703 53 73 PRO CG C 27.200 0.013 1 704 53 73 PRO CD C 51.103 0.009 1 705 54 74 GLN H H 8.524 0.011 1 706 54 74 GLN HA H 4.422 0.015 1 707 54 74 GLN HB2 H 2.105 0.016 1 708 54 74 GLN HB3 H 2.344 0.013 1 709 54 74 GLN HG2 H 2.345 0.015 2 710 54 74 GLN HG3 H 2.454 0.012 2 711 54 74 GLN HE21 H 7.717 0.013 2 712 54 74 GLN HE22 H 6.905 0.012 2 713 54 74 GLN C C 175.278 0.010 1 714 54 74 GLN CA C 55.888 0.044 1 715 54 74 GLN CB C 29.159 0.010 1 716 54 74 GLN CG C 34.739 0.009 1 717 54 74 GLN N N 116.977 0.023 1 718 54 74 GLN NE2 N 112.476 0.021 1 719 55 75 ARG H H 7.448 0.012 1 720 55 75 ARG HA H 4.831 0.015 1 721 55 75 ARG HB2 H 1.395 0.012 2 722 55 75 ARG HB3 H 1.784 0.014 2 723 55 75 ARG HG2 H 1.514 0.015 2 724 55 75 ARG HG3 H 1.542 0.018 2 725 55 75 ARG HD2 H 3.121 0.009 2 726 55 75 ARG HD3 H 3.130 0.022 2 727 55 75 ARG HE H 7.267 0.040 1 728 55 75 ARG CA C 53.041 0.005 1 729 55 75 ARG CB C 32.654 0.023 1 730 55 75 ARG CG C 27.309 0.035 1 731 55 75 ARG CD C 43.710 0.059 1 732 55 75 ARG N N 119.747 0.027 1 733 55 75 ARG NE N 84.820 0.060 1 734 56 76 PRO HA H 4.770 0.010 1 735 56 76 PRO HB2 H 1.984 0.015 2 736 56 76 PRO HB3 H 2.433 0.012 2 737 56 76 PRO HG3 H 2.010 0.010 2 738 56 76 PRO HD2 H 3.537 0.008 2 739 56 76 PRO HD3 H 3.793 0.010 2 740 56 76 PRO C C 176.634 0.010 1 741 56 76 PRO CA C 63.170 0.023 1 742 56 76 PRO CB C 33.246 0.026 1 743 56 76 PRO CG C 27.544 0.021 1 744 56 76 PRO CD C 50.392 0.056 1 745 57 77 PHE H H 9.200 0.013 1 746 57 77 PHE HA H 5.286 0.013 1 747 57 77 PHE HB2 H 2.697 0.012 1 748 57 77 PHE HB3 H 3.009 0.014 1 749 57 77 PHE HD1 H 7.293 0.012 3 750 57 77 PHE HD2 H 7.293 0.012 3 751 57 77 PHE HE1 H 7.286 0.004 3 752 57 77 PHE HE2 H 7.286 0.004 3 753 57 77 PHE HZ H 6.626 0.009 1 754 57 77 PHE C C 175.156 0.010 1 755 57 77 PHE CA C 56.046 0.021 1 756 57 77 PHE CB C 42.929 0.029 1 757 57 77 PHE CD1 C 132.557 0.081 3 758 57 77 PHE CD2 C 132.557 0.081 3 759 57 77 PHE CE1 C 132.435 0.029 3 760 57 77 PHE CE2 C 132.435 0.029 3 761 57 77 PHE CZ C 129.309 0.056 1 762 57 77 PHE N N 118.739 0.028 1 763 58 78 GLU H H 9.415 0.013 1 764 58 78 GLU HA H 5.296 0.010 1 765 58 78 GLU HB2 H 2.303 0.006 2 766 58 78 GLU HB3 H 2.073 0.013 2 767 58 78 GLU HG2 H 2.073 0.014 2 768 58 78 GLU HG3 H 2.309 0.016 2 769 58 78 GLU C C 174.705 0.010 1 770 58 78 GLU CA C 54.984 0.030 1 771 58 78 GLU CB C 33.595 0.025 1 772 58 78 GLU CG C 37.449 0.020 1 773 58 78 GLU N N 122.182 0.021 1 774 59 79 ALA H H 9.255 0.014 1 775 59 79 ALA HA H 5.426 0.010 1 776 59 79 ALA HB H 1.001 0.013 1 777 59 79 ALA C C 176.482 0.010 1 778 59 79 ALA CA C 49.938 0.022 1 779 59 79 ALA CB C 21.971 0.029 1 780 59 79 ALA N N 125.084 0.021 1 781 60 80 ARG H H 8.756 0.012 1 782 60 80 ARG HA H 4.958 0.013 1 783 60 80 ARG HB2 H 1.777 0.016 1 784 60 80 ARG HB3 H 1.347 0.014 1 785 60 80 ARG HG2 H 1.432 0.016 2 786 60 80 ARG HG3 H 1.526 0.014 2 787 60 80 ARG HD2 H 3.112 0.018 2 788 60 80 ARG HD3 H 3.145 0.023 2 789 60 80 ARG HE H 7.506 0.024 1 790 60 80 ARG C C 173.705 0.010 1 791 60 80 ARG CA C 55.135 0.026 1 792 60 80 ARG CB C 32.969 0.013 1 793 60 80 ARG CG C 28.166 0.050 1 794 60 80 ARG CD C 43.861 0.134 1 795 60 80 ARG N N 119.614 0.017 1 796 60 80 ARG NE N 84.540 0.034 1 797 61 81 LEU H H 9.034 0.014 1 798 61 81 LEU HA H 4.859 0.013 1 799 61 81 LEU HB2 H 1.647 0.013 1 800 61 81 LEU HB3 H 1.233 0.012 1 801 61 81 LEU HD1 H 0.712 0.010 2 802 61 81 LEU C C 175.291 0.010 1 803 61 81 LEU CA C 53.329 0.034 1 804 61 81 LEU CB C 42.821 0.011 1 805 61 81 LEU CD1 C 24.615 0.064 2 806 61 81 LEU N N 123.489 0.029 1 807 62 82 TYR H H 8.502 0.015 1 808 62 82 TYR HA H 4.862 0.013 1 809 62 82 TYR HB2 H 2.987 0.015 2 810 62 82 TYR HB3 H 3.045 0.016 2 811 62 82 TYR HD1 H 7.101 0.004 3 812 62 82 TYR HD2 H 7.101 0.004 3 813 62 82 TYR HE1 H 6.671 0.007 3 814 62 82 TYR HE2 H 6.671 0.007 3 815 62 82 TYR C C 175.645 0.010 1 816 62 82 TYR CA C 57.227 0.023 1 817 62 82 TYR CB C 37.338 0.017 1 818 62 82 TYR CD1 C 133.509 0.032 3 819 62 82 TYR CD2 C 133.509 0.032 3 820 62 82 TYR CE1 C 117.942 0.069 3 821 62 82 TYR CE2 C 117.942 0.069 3 822 62 82 TYR N N 123.798 0.034 1 823 63 83 LEU H H 7.959 0.013 1 824 63 83 LEU HA H 4.433 0.015 1 825 63 83 LEU HB2 H 1.350 0.012 2 826 63 83 LEU HB3 H 1.597 0.011 2 827 63 83 LEU HG H 1.472 0.010 1 828 63 83 LEU HD1 H 0.614 0.011 2 829 63 83 LEU HD2 H 0.574 0.011 2 830 63 83 LEU C C 176.662 0.020 1 831 63 83 LEU CA C 54.973 0.041 1 832 63 83 LEU CB C 41.624 0.027 1 833 63 83 LEU CG C 27.797 0.067 1 834 63 83 LEU CD1 C 25.508 0.020 2 835 63 83 LEU CD2 C 23.708 0.012 2 836 63 83 LEU N N 123.678 0.036 1 837 64 84 GLY H H 7.980 0.017 1 838 64 84 GLY HA2 H 3.897 0.012 2 839 64 84 GLY HA3 H 4.098 0.015 2 840 64 84 GLY C C 173.538 0.060 1 841 64 84 GLY CA C 44.710 0.006 1 842 64 84 GLY N N 107.604 0.054 1 843 65 85 LEU H H 8.621 0.016 1 844 65 85 LEU HA H 4.150 0.010 1 845 65 85 LEU HB2 H 1.586 0.014 2 846 65 85 LEU HB3 H 1.690 0.011 2 847 65 85 LEU HG H 1.605 0.011 1 848 65 85 LEU HD1 H 0.906 0.018 2 849 65 85 LEU HD2 H 0.882 0.014 2 850 65 85 LEU C C 177.499 0.010 1 851 65 85 LEU CA C 56.510 0.028 1 852 65 85 LEU CB C 41.230 0.013 1 853 65 85 LEU CG C 26.997 0.017 1 854 65 85 LEU CD1 C 24.869 0.013 2 855 65 85 LEU CD2 C 23.599 0.031 2 856 65 85 LEU N N 121.033 0.029 1 857 66 86 ASP H H 8.592 0.014 1 858 66 86 ASP HA H 4.540 0.021 1 859 66 86 ASP HB2 H 2.771 0.001 2 860 66 86 ASP HB3 H 2.776 0.012 2 861 66 86 ASP C C 175.357 0.040 1 862 66 86 ASP CA C 54.838 0.048 1 863 66 86 ASP CB C 40.734 0.027 1 864 66 86 ASP N N 116.121 0.020 1 865 67 87 VAL H H 7.366 0.013 1 866 67 87 VAL HA H 3.810 0.016 1 867 67 87 VAL HB H 1.783 0.015 1 868 67 87 VAL HG1 H 0.247 0.009 1 869 67 87 VAL HG2 H 0.640 0.011 1 870 67 87 VAL C C 173.353 0.010 1 871 67 87 VAL CA C 62.582 0.031 1 872 67 87 VAL CB C 32.477 0.006 1 873 67 87 VAL CG1 C 20.605 0.006 1 874 67 87 VAL CG2 C 20.938 0.008 1 875 67 87 VAL N N 119.563 0.019 1 876 68 88 LEU H H 8.165 0.013 1 877 68 88 LEU C C 175.457 0.040 1 878 68 88 LEU CA C 53.758 0.050 1 879 68 88 LEU N N 130.310 0.024 1 880 69 89 ILE H H 8.696 0.001 1 881 69 89 ILE HA H 4.335 0.011 1 882 69 89 ILE HB H 1.820 0.013 1 883 69 89 ILE HG12 H 1.297 0.013 2 884 69 89 ILE HG13 H 1.430 0.012 2 885 69 89 ILE HG2 H 0.811 0.009 1 886 69 89 ILE HD1 H 0.732 0.009 1 887 69 89 ILE C C 173.713 0.010 1 888 69 89 ILE CA C 59.681 0.018 1 889 69 89 ILE CB C 39.262 0.007 1 890 69 89 ILE CG1 C 28.079 0.015 1 891 69 89 ILE CG2 C 17.944 0.005 1 892 69 89 ILE CD1 C 13.567 0.010 1 893 69 89 ILE N N 125.059 0.022 1 894 70 90 ARG H H 8.640 0.012 1 895 70 90 ARG HA H 5.417 0.009 1 896 70 90 ARG HB2 H 1.641 0.008 2 897 70 90 ARG HB3 H 1.802 0.013 2 898 70 90 ARG HG2 H 1.411 0.011 2 899 70 90 ARG HG3 H 1.570 0.013 2 900 70 90 ARG HD3 H 3.172 0.015 2 901 70 90 ARG HE H 7.393 0.026 1 902 70 90 ARG C C 175.566 0.010 1 903 70 90 ARG CA C 54.133 0.030 1 904 70 90 ARG CB C 33.221 0.022 1 905 70 90 ARG CG C 27.797 0.031 1 906 70 90 ARG CD C 43.564 0.063 1 907 70 90 ARG N N 126.491 0.019 1 908 70 90 ARG NE N 84.525 0.058 1 909 71 91 MET H H 8.481 0.012 1 910 71 91 MET HA H 4.956 0.017 1 911 71 91 MET HB2 H 1.610 0.015 2 912 71 91 MET HB3 H 2.101 0.008 2 913 71 91 MET HG3 H 2.279 0.010 2 914 71 91 MET HE H 1.789 0.011 1 915 71 91 MET C C 174.623 0.010 1 916 71 91 MET CA C 54.912 0.034 1 917 71 91 MET CB C 38.259 0.016 1 918 71 91 MET CG C 32.516 0.008 1 919 71 91 MET CE C 17.181 0.010 1 920 71 91 MET N N 117.992 0.032 1 921 72 92 GLU H H 8.969 0.012 1 922 72 92 GLU HA H 5.132 0.012 1 923 72 92 GLU HB2 H 2.485 0.013 2 924 72 92 GLU HB3 H 2.243 0.008 2 925 72 92 GLU HG2 H 2.255 0.010 2 926 72 92 GLU HG3 H 2.477 0.010 2 927 72 92 GLU C C 176.847 0.010 1 928 72 92 GLU CA C 56.388 0.028 1 929 72 92 GLU CB C 30.832 0.014 1 930 72 92 GLU CG C 36.824 0.024 1 931 72 92 GLU N N 124.357 0.027 1 932 73 93 ILE H H 9.091 0.013 1 933 73 93 ILE HA H 5.504 0.010 1 934 73 93 ILE HB H 1.672 0.014 1 935 73 93 ILE HG12 H 0.719 0.011 2 936 73 93 ILE HG13 H 1.164 0.012 2 937 73 93 ILE HG2 H 0.498 0.012 1 938 73 93 ILE HD1 H -0.431 0.011 1 939 73 93 ILE C C 173.878 0.010 1 940 73 93 ILE CA C 59.039 0.041 1 941 73 93 ILE CB C 42.669 0.060 1 942 73 93 ILE CG1 C 25.628 0.023 1 943 73 93 ILE CG2 C 18.837 0.024 1 944 73 93 ILE CD1 C 12.547 0.007 1 945 73 93 ILE N N 119.603 0.044 1 946 74 94 SER H H 9.411 0.012 1 947 74 94 SER HA H 5.210 0.014 1 948 74 94 SER HB2 H 3.840 0.013 2 949 74 94 SER HB3 H 3.951 0.013 2 950 74 94 SER C C 173.911 0.010 1 951 74 94 SER CA C 56.218 0.010 1 952 74 94 SER CB C 65.791 0.109 1 953 74 94 SER N N 114.919 0.023 1 954 75 95 LEU H H 9.212 0.012 1 955 75 95 LEU HA H 3.583 0.011 1 956 75 95 LEU HB2 H 1.126 0.013 2 957 75 95 LEU HB3 H 1.878 0.013 2 958 75 95 LEU HG H 0.926 0.016 1 959 75 95 LEU HD1 H 0.701 0.010 2 960 75 95 LEU HD2 H -0.181 0.011 2 961 75 95 LEU C C 175.191 0.010 1 962 75 95 LEU CA C 56.513 0.019 1 963 75 95 LEU CB C 41.994 0.019 1 964 75 95 LEU CG C 26.764 0.022 1 965 75 95 LEU CD1 C 26.738 0.014 2 966 75 95 LEU CD2 C 23.769 0.011 2 967 75 95 LEU N N 126.303 0.022 1 968 76 96 ALA H H 9.340 0.014 1 969 76 96 ALA HA H 4.601 0.024 1 970 76 96 ALA HB H 1.428 0.016 1 971 76 96 ALA C C 177.384 0.010 1 972 76 96 ALA CA C 53.335 0.029 1 973 76 96 ALA CB C 19.892 0.012 1 974 76 96 ALA N N 134.818 0.024 1 975 77 97 TRP H H 7.436 0.014 1 976 77 97 TRP HA H 4.493 0.011 1 977 77 97 TRP HB2 H 3.114 0.011 2 978 77 97 TRP HB3 H 3.439 0.011 2 979 77 97 TRP HD1 H 6.357 0.015 1 980 77 97 TRP HE1 H 11.582 0.019 1 981 77 97 TRP HE3 H 6.964 0.013 1 982 77 97 TRP HZ2 H 7.132 0.016 1 983 77 97 TRP HZ3 H 6.856 0.011 1 984 77 97 TRP HH2 H 6.768 0.023 1 985 77 97 TRP C C 171.714 0.010 1 986 77 97 TRP CA C 56.014 0.021 1 987 77 97 TRP CB C 30.032 0.010 1 988 77 97 TRP CD1 C 126.120 0.048 1 989 77 97 TRP CE3 C 118.849 0.048 1 990 77 97 TRP CZ2 C 115.278 0.033 1 991 77 97 TRP CZ3 C 120.823 0.053 1 992 77 97 TRP CH2 C 124.584 0.052 1 993 77 97 TRP N N 114.810 0.017 1 994 77 97 TRP NE1 N 136.952 0.034 1 995 78 98 ALA H H 8.226 0.017 1 996 78 98 ALA HA H 4.767 0.011 1 997 78 98 ALA HB H 1.135 0.010 1 998 78 98 ALA C C 176.594 0.010 1 999 78 98 ALA CA C 51.534 0.011 1 1000 78 98 ALA CB C 22.423 0.018 1 1001 78 98 ALA N N 119.995 0.014 1 1002 79 99 ARG H H 8.275 0.013 1 1003 79 99 ARG HA H 4.551 0.014 1 1004 79 99 ARG HB2 H 2.086 0.018 2 1005 79 99 ARG HB3 H 2.123 0.010 2 1006 79 99 ARG HG3 H 1.748 0.018 2 1007 79 99 ARG HD3 H 3.141 0.020 2 1008 79 99 ARG HE H 7.135 0.021 1 1009 79 99 ARG C C 175.304 0.010 1 1010 79 99 ARG CA C 56.984 0.012 1 1011 79 99 ARG CB C 32.974 0.009 1 1012 79 99 ARG CG C 26.965 0.023 1 1013 79 99 ARG CD C 43.934 0.035 1 1014 79 99 ARG N N 122.731 0.037 1 1015 79 99 ARG NE N 85.052 0.017 1 1016 80 100 ASP H H 9.233 0.012 1 1017 80 100 ASP HA H 4.367 0.011 1 1018 80 100 ASP HB2 H 2.685 0.015 2 1019 80 100 ASP HB3 H 3.012 0.015 2 1020 80 100 ASP C C 175.027 0.010 1 1021 80 100 ASP CA C 55.716 0.022 1 1022 80 100 ASP CB C 39.863 0.010 1 1023 80 100 ASP N N 122.841 0.023 1 1024 81 101 GLY H H 8.297 0.017 1 1025 81 101 GLY HA2 H 3.456 0.017 2 1026 81 101 GLY HA3 H 4.109 0.018 2 1027 81 101 GLY C C 173.937 0.060 1 1028 81 101 GLY CA C 46.183 0.020 1 1029 81 101 GLY N N 103.756 0.030 1 1030 82 102 LEU H H 8.109 0.012 1 1031 82 102 LEU HA H 4.729 0.013 1 1032 82 102 LEU HB2 H 1.344 0.016 2 1033 82 102 LEU HB3 H 2.113 0.012 2 1034 82 102 LEU HG H 1.542 0.014 1 1035 82 102 LEU HD1 H 0.999 0.009 2 1036 82 102 LEU HD2 H 0.560 0.008 2 1037 82 102 LEU C C 174.842 0.010 1 1038 82 102 LEU CA C 53.566 0.026 1 1039 82 102 LEU CB C 44.629 0.013 1 1040 82 102 LEU CG C 26.746 0.047 1 1041 82 102 LEU CD1 C 25.667 0.008 2 1042 82 102 LEU CD2 C 22.659 0.012 2 1043 82 102 LEU N N 124.780 0.022 1 1044 83 103 LEU H H 8.258 0.012 1 1045 83 103 LEU HA H 3.824 0.014 1 1046 83 103 LEU HB2 H -0.028 0.010 2 1047 83 103 LEU HB3 H 1.064 0.011 2 1048 83 103 LEU HG H 0.463 0.018 1 1049 83 103 LEU HD1 H 0.137 0.010 2 1050 83 103 LEU HD2 H -0.883 0.010 2 1051 83 103 LEU C C 172.641 0.010 1 1052 83 103 LEU CA C 52.830 0.013 1 1053 83 103 LEU CB C 44.213 0.019 1 1054 83 103 LEU CG C 25.898 0.015 1 1055 83 103 LEU CD1 C 22.967 0.010 2 1056 83 103 LEU CD2 C 24.497 0.006 2 1057 83 103 LEU N N 119.737 0.074 1 1058 84 104 GLY H H 6.710 0.013 1 1059 84 104 GLY HA2 H 3.981 0.017 2 1060 84 104 GLY HA3 H 1.933 0.014 2 1061 84 104 GLY C C 172.460 0.060 1 1062 84 104 GLY CA C 42.957 0.024 1 1063 84 104 GLY N N 109.655 0.025 1 1064 85 105 PHE H H 8.197 0.015 1 1065 85 105 PHE HA H 4.819 0.010 1 1066 85 105 PHE HB2 H 2.342 0.015 2 1067 85 105 PHE HB3 H 2.420 0.014 2 1068 85 105 PHE HD1 H 6.432 0.005 3 1069 85 105 PHE HD2 H 6.432 0.005 3 1070 85 105 PHE HE1 H 6.207 0.009 3 1071 85 105 PHE HE2 H 6.207 0.009 3 1072 85 105 PHE HZ H 6.042 0.008 1 1073 85 105 PHE C C 173.369 0.010 1 1074 85 105 PHE CA C 56.286 0.056 1 1075 85 105 PHE CB C 43.150 0.010 1 1076 85 105 PHE CD1 C 131.207 0.028 3 1077 85 105 PHE CD2 C 131.207 0.028 3 1078 85 105 PHE CE1 C 131.108 0.069 3 1079 85 105 PHE CE2 C 131.108 0.069 3 1080 85 105 PHE CZ C 128.349 0.035 1 1081 85 105 PHE N N 119.962 0.022 1 1082 86 106 GLU H H 8.942 0.014 1 1083 86 106 GLU HA H 4.461 0.022 1 1084 86 106 GLU HB2 H 2.216 0.005 2 1085 86 106 GLU HB3 H 2.013 0.025 2 1086 86 106 GLU C C 175.854 0.010 1 1087 86 106 GLU CA C 54.542 0.031 1 1088 86 106 GLU CB C 32.635 0.044 1 1089 86 106 GLU N N 119.932 0.030 1 1090 87 107 CYS H H 8.007 0.014 1 1091 87 107 CYS HA H 4.279 0.011 1 1092 87 107 CYS HB2 H 2.208 0.014 2 1093 87 107 CYS HB3 H 2.382 0.015 2 1094 87 107 CYS C C 173.449 0.010 1 1095 87 107 CYS CA C 59.457 0.024 1 1096 87 107 CYS CB C 27.585 0.030 1 1097 87 107 CYS N N 127.699 0.025 1 1098 88 108 GLN H H 9.375 0.013 1 1099 88 108 GLN HA H 4.481 0.010 1 1100 88 108 GLN HB2 H 1.652 0.011 2 1101 88 108 GLN HB3 H 2.182 0.010 2 1102 88 108 GLN HG2 H 2.331 0.014 2 1103 88 108 GLN HG3 H 2.491 0.011 2 1104 88 108 GLN HE21 H 7.471 0.010 2 1105 88 108 GLN HE22 H 6.732 0.012 2 1106 88 108 GLN C C 176.470 0.010 1 1107 88 108 GLN CA C 55.695 0.018 1 1108 88 108 GLN CB C 30.111 0.036 1 1109 88 108 GLN CG C 32.687 0.017 1 1110 88 108 GLN N N 126.227 0.017 1 1111 88 108 GLN NE2 N 111.950 0.029 1 1112 89 109 HIS H H 7.879 0.011 1 1113 89 109 HIS HA H 4.752 0.012 1 1114 89 109 HIS HB2 H 2.979 0.010 2 1115 89 109 HIS HB3 H 3.258 0.012 2 1116 89 109 HIS HD2 H 7.138 0.005 1 1117 89 109 HIS HE1 H 8.192 0.002 1 1118 89 109 HIS C C 171.866 0.010 1 1119 89 109 HIS CA C 57.376 0.033 1 1120 89 109 HIS CB C 32.449 0.006 1 1121 89 109 HIS CD2 C 120.407 0.051 1 1122 89 109 HIS CE1 C 137.512 0.043 1 1123 89 109 HIS N N 116.929 0.022 1 1124 90 110 ILE H H 7.923 0.014 1 1125 90 110 ILE HA H 4.496 0.013 1 1126 90 110 ILE HB H 1.765 0.012 1 1127 90 110 ILE HG12 H 1.341 0.014 2 1128 90 110 ILE HG13 H 1.975 0.012 2 1129 90 110 ILE HG2 H 0.886 0.010 1 1130 90 110 ILE HD1 H 0.747 0.010 1 1131 90 110 ILE C C 172.409 0.010 1 1132 90 110 ILE CA C 60.410 0.023 1 1133 90 110 ILE CB C 41.041 0.006 1 1134 90 110 ILE CG1 C 28.170 0.038 1 1135 90 110 ILE CG2 C 14.907 0.006 1 1136 90 110 ILE CD1 C 14.726 0.019 1 1137 90 110 ILE N N 125.272 0.019 1 1138 91 111 ASP H H 8.369 0.013 1 1139 91 111 ASP HA H 4.678 0.015 1 1140 91 111 ASP HB2 H 2.803 0.009 2 1141 91 111 ASP HB3 H 3.078 0.013 2 1142 91 111 ASP C C 175.709 0.010 1 1143 91 111 ASP CA C 53.623 0.015 1 1144 91 111 ASP CB C 42.312 0.006 1 1145 91 111 ASP N N 125.343 0.050 1 1146 92 112 LEU H H 8.571 0.013 1 1147 92 112 LEU HA H 4.076 0.013 1 1148 92 112 LEU HB2 H 1.654 0.011 2 1149 92 112 LEU HB3 H 1.775 0.014 2 1150 92 112 LEU HG H 1.761 0.011 1 1151 92 112 LEU HD1 H 0.952 0.012 2 1152 92 112 LEU C C 179.565 0.010 1 1153 92 112 LEU CA C 58.326 0.048 1 1154 92 112 LEU CB C 42.072 0.034 1 1155 92 112 LEU CG C 27.125 0.033 1 1156 92 112 LEU CD1 C 24.515 0.060 2 1157 92 112 LEU N N 120.016 0.017 1 1158 93 113 ASP H H 8.520 0.012 1 1159 93 113 ASP HA H 4.410 0.013 1 1160 93 113 ASP HB2 H 2.728 0.012 2 1161 93 113 ASP HB3 H 2.805 0.011 2 1162 93 113 ASP C C 178.653 0.010 1 1163 93 113 ASP CA C 57.528 0.010 1 1164 93 113 ASP CB C 40.387 0.016 1 1165 93 113 ASP N N 120.338 0.020 1 1166 94 114 SER H H 8.448 0.013 1 1167 94 114 SER HA H 4.412 0.017 1 1168 94 114 SER HB2 H 3.885 0.015 2 1169 94 114 SER HB3 H 4.276 0.014 2 1170 94 114 SER C C 176.268 0.040 1 1171 94 114 SER CA C 63.196 0.081 1 1172 94 114 SER CB C 62.966 0.041 1 1173 94 114 SER N N 118.395 0.026 1 1174 95 115 ILE H H 8.508 0.017 1 1175 95 115 ILE HA H 3.754 0.010 1 1176 95 115 ILE HB H 1.906 0.011 1 1177 95 115 ILE HG12 H 1.126 0.012 2 1178 95 115 ILE HG13 H 1.649 0.012 2 1179 95 115 ILE HG2 H 0.977 0.010 1 1180 95 115 ILE HD1 H 0.887 0.010 1 1181 95 115 ILE C C 176.970 0.040 1 1182 95 115 ILE CA C 65.372 0.018 1 1183 95 115 ILE CB C 37.370 0.005 1 1184 95 115 ILE CG1 C 30.486 0.017 1 1185 95 115 ILE CG2 C 17.159 0.005 1 1186 95 115 ILE CD1 C 13.648 0.013 1 1187 95 115 ILE N N 121.621 0.155 1 1188 96 116 SER H H 7.913 0.012 1 1189 96 116 SER HA H 4.140 0.015 1 1190 96 116 SER HB2 H 3.880 0.012 2 1191 96 116 SER HB3 H 3.944 0.009 2 1192 96 116 SER C C 177.212 0.040 1 1193 96 116 SER CA C 62.179 0.052 1 1194 96 116 SER CB C 62.328 0.010 1 1195 96 116 SER N N 117.283 0.030 1 1196 97 117 HIS H H 7.472 0.013 1 1197 97 117 HIS HA H 4.553 0.015 1 1198 97 117 HIS HB2 H 3.078 0.013 1 1199 97 117 HIS HB3 H 2.830 0.010 1 1200 97 117 HIS HD2 H 7.091 0.006 1 1201 97 117 HIS HE1 H 7.855 0.001 1 1202 97 117 HIS C C 178.622 0.010 1 1203 97 117 HIS CA C 59.012 0.035 1 1204 97 117 HIS CB C 31.458 0.062 1 1205 97 117 HIS CD2 C 120.039 0.061 1 1206 97 117 HIS CE1 C 139.005 0.031 1 1207 97 117 HIS N N 119.929 0.021 1 1208 98 118 LEU H H 8.241 0.014 1 1209 98 118 LEU HA H 3.987 0.013 1 1210 98 118 LEU HB2 H 1.580 0.018 2 1211 98 118 LEU HB3 H 1.704 0.014 2 1212 98 118 LEU HG H 1.583 0.014 1 1213 98 118 LEU HD1 H 0.752 0.012 2 1214 98 118 LEU HD2 H 0.766 0.010 2 1215 98 118 LEU C C 177.999 0.010 1 1216 98 118 LEU CA C 57.777 0.018 1 1217 98 118 LEU CB C 42.640 0.037 1 1218 98 118 LEU CG C 27.001 0.009 1 1219 98 118 LEU CD1 C 24.768 0.007 2 1220 98 118 LEU CD2 C 24.260 0.045 2 1221 98 118 LEU N N 120.821 0.025 1 1222 99 119 ARG H H 9.151 0.015 1 1223 99 119 ARG HA H 3.783 0.011 1 1224 99 119 ARG HB2 H 1.913 0.011 2 1225 99 119 ARG HB3 H 1.988 0.011 2 1226 99 119 ARG HG3 H 1.676 0.010 2 1227 99 119 ARG HD3 H 3.176 0.013 2 1228 99 119 ARG HE H 7.597 0.027 1 1229 99 119 ARG C C 177.483 0.010 1 1230 99 119 ARG CA C 60.277 0.008 1 1231 99 119 ARG CB C 29.517 0.019 1 1232 99 119 ARG CG C 27.366 0.099 1 1233 99 119 ARG CD C 43.733 0.037 1 1234 99 119 ARG N N 118.846 0.022 1 1235 99 119 ARG NE N 84.538 0.034 1 1236 100 120 ARG H H 7.350 0.012 1 1237 100 120 ARG HA H 4.159 0.009 1 1238 100 120 ARG HB2 H 1.998 0.011 2 1239 100 120 ARG HB3 H 2.031 0.015 2 1240 100 120 ARG HG2 H 1.676 0.010 2 1241 100 120 ARG HG3 H 1.795 0.011 2 1242 100 120 ARG HD2 H 3.266 0.011 2 1243 100 120 ARG HD3 H 3.333 0.008 2 1244 100 120 ARG C C 178.123 0.010 1 1245 100 120 ARG CA C 59.057 0.027 1 1246 100 120 ARG CB C 29.976 0.031 1 1247 100 120 ARG CG C 27.620 0.053 1 1248 100 120 ARG CD C 43.278 0.025 1 1249 100 120 ARG N N 117.465 0.031 1 1250 101 121 LEU H H 7.516 0.014 1 1251 101 121 LEU HA H 4.045 0.009 1 1252 101 121 LEU HB3 H 1.642 0.012 2 1253 101 121 LEU HG H 1.503 0.016 1 1254 101 121 LEU HD1 H 0.491 0.011 2 1255 101 121 LEU HD2 H 0.487 0.013 2 1256 101 121 LEU C C 179.452 0.010 1 1257 101 121 LEU CA C 58.045 0.069 1 1258 101 121 LEU CB C 42.248 0.022 1 1259 101 121 LEU CG C 26.813 0.013 1 1260 101 121 LEU CD1 C 24.108 0.054 2 1261 101 121 LEU CD2 C 24.684 0.005 2 1262 101 121 LEU N N 119.192 0.020 1 1263 102 122 VAL H H 8.445 0.014 1 1264 102 122 VAL HA H 3.575 0.009 1 1265 102 122 VAL HB H 2.143 0.012 1 1266 102 122 VAL HG1 H 1.010 0.017 2 1267 102 122 VAL HG2 H 0.959 0.012 2 1268 102 122 VAL C C 176.276 0.010 1 1269 102 122 VAL CA C 67.182 0.029 1 1270 102 122 VAL CB C 31.931 0.015 1 1271 102 122 VAL CG1 C 21.873 0.018 2 1272 102 122 VAL CG2 C 21.708 0.009 2 1273 102 122 VAL N N 119.932 0.027 1 1274 103 123 GLU H H 8.752 0.014 1 1275 103 123 GLU HA H 3.925 0.011 1 1276 103 123 GLU HB2 H 2.112 0.016 2 1277 103 123 GLU HB3 H 2.217 0.014 2 1278 103 123 GLU HG2 H 2.223 0.017 2 1279 103 123 GLU HG3 H 2.435 0.019 2 1280 103 123 GLU C C 179.549 0.040 1 1281 103 123 GLU CA C 59.891 0.007 1 1282 103 123 GLU CB C 29.871 0.049 1 1283 103 123 GLU CG C 37.160 0.071 1 1284 103 123 GLU N N 121.882 0.002 1 1285 104 124 LEU H H 8.047 0.013 1 1286 104 124 LEU HA H 4.183 0.011 1 1287 104 124 LEU HB2 H 1.872 0.011 1 1288 104 124 LEU HB3 H 1.672 0.011 1 1289 104 124 LEU HG H 1.793 0.014 1 1290 104 124 LEU HD1 H 0.925 0.014 2 1291 104 124 LEU HD2 H 0.915 0.016 2 1292 104 124 LEU C C 178.401 0.010 1 1293 104 124 LEU CA C 57.250 0.010 1 1294 104 124 LEU CB C 42.571 0.066 1 1295 104 124 LEU CG C 26.969 0.012 1 1296 104 124 LEU CD1 C 23.914 0.051 2 1297 104 124 LEU CD2 C 24.883 0.024 2 1298 104 124 LEU N N 118.703 0.031 1 1299 105 125 ASN H H 7.680 0.012 1 1300 105 125 ASN HA H 4.684 0.014 1 1301 105 125 ASN HB2 H 2.707 0.013 2 1302 105 125 ASN HB3 H 2.833 0.015 2 1303 105 125 ASN HD21 H 7.984 0.012 2 1304 105 125 ASN HD22 H 7.447 0.014 2 1305 105 125 ASN CA C 55.289 0.007 1 1306 105 125 ASN CB C 41.473 0.026 1 1307 105 125 ASN N N 116.246 0.051 1 1308 105 125 ASN ND2 N 114.951 0.032 1 1309 106 126 LEU HA H 4.193 0.013 1 1310 106 126 LEU HB3 H 1.543 0.014 2 1311 106 126 LEU HG H 1.561 0.040 1 1312 106 126 LEU HD1 H 0.570 0.013 2 1313 106 126 LEU HD2 H 0.993 0.002 2 1314 106 126 LEU C C 178.601 0.010 1 1315 106 126 LEU CA C 56.240 0.021 1 1316 106 126 LEU CB C 42.769 0.040 1 1317 106 126 LEU CG C 26.655 0.010 1 1318 106 126 LEU CD1 C 25.096 0.033 2 1319 107 127 GLY H H 8.193 0.015 1 1320 107 127 GLY HA2 H 3.914 0.012 2 1321 107 127 GLY HA3 H 3.910 0.018 2 1322 107 127 GLY CA C 46.691 0.011 1 1323 107 127 GLY N N 107.680 0.025 1 1324 108 128 ASP HA H 4.848 0.014 1 1325 114 134 ARG HD3 H 3.164 0.010 2 1326 115 135 GLU HA H 3.969 0.007 1 1327 115 135 GLU HB2 H 2.065 0.013 2 1328 115 135 GLU HB3 H 2.147 0.022 2 1329 115 135 GLU HG2 H 2.262 0.014 2 1330 115 135 GLU HG3 H 2.397 0.011 2 1331 115 135 GLU C C 178.284 0.060 1 1332 115 135 GLU CA C 59.790 0.003 1 1333 115 135 GLU CB C 29.539 0.091 1 1334 115 135 GLU CG C 36.148 0.086 1 1335 116 136 LEU H H 8.341 0.019 1 1336 116 136 LEU HA H 4.054 0.017 1 1337 116 136 LEU HB2 H 1.560 0.013 2 1338 116 136 LEU HB3 H 1.817 0.012 2 1339 116 136 LEU HG H 1.724 0.015 1 1340 116 136 LEU HD1 H 0.880 0.014 2 1341 116 136 LEU HD2 H 1.031 0.020 2 1342 116 136 LEU C C 179.734 0.010 1 1343 116 136 LEU CA C 57.755 0.025 1 1344 116 136 LEU CB C 41.573 0.038 1 1345 116 136 LEU CG C 26.902 0.050 1 1346 116 136 LEU CD1 C 25.536 0.017 2 1347 116 136 LEU N N 118.612 0.052 1 1348 117 137 ALA H H 7.805 0.023 1 1349 117 137 ALA HA H 4.200 0.012 1 1350 117 137 ALA HB H 1.503 0.011 1 1351 117 137 ALA C C 179.813 0.010 1 1352 117 137 ALA CA C 54.401 0.024 1 1353 117 137 ALA CB C 18.259 0.013 1 1354 117 137 ALA N N 119.821 0.026 1 1355 118 138 LEU H H 7.536 0.014 1 1356 118 138 LEU HA H 4.257 0.011 1 1357 118 138 LEU HB2 H 2.071 0.009 1 1358 118 138 LEU HB3 H 1.646 0.011 1 1359 118 138 LEU HG H 1.904 0.011 1 1360 118 138 LEU HD1 H 0.876 0.010 2 1361 118 138 LEU HD2 H 0.833 0.012 2 1362 118 138 LEU C C 178.656 0.010 1 1363 118 138 LEU CA C 56.493 0.052 1 1364 118 138 LEU CB C 42.411 0.052 1 1365 118 138 LEU CG C 26.728 0.015 1 1366 118 138 LEU CD1 C 23.666 0.041 2 1367 118 138 LEU CD2 C 25.911 0.031 2 1368 118 138 LEU N N 117.836 0.022 1 1369 119 139 LEU H H 7.718 0.013 1 1370 119 139 LEU HA H 4.266 0.012 1 1371 119 139 LEU HB2 H 1.668 0.011 2 1372 119 139 LEU HB3 H 1.927 0.011 2 1373 119 139 LEU HG H 1.981 0.011 1 1374 119 139 LEU HD1 H 0.914 0.012 2 1375 119 139 LEU HD2 H 0.837 0.015 2 1376 119 139 LEU C C 178.085 0.010 1 1377 119 139 LEU CA C 56.274 0.047 1 1378 119 139 LEU CB C 42.019 0.037 1 1379 119 139 LEU CG C 26.644 0.056 1 1380 119 139 LEU CD1 C 25.823 0.027 2 1381 119 139 LEU CD2 C 23.422 0.046 2 1382 119 139 LEU N N 118.717 0.026 1 1383 120 140 VAL H H 7.762 0.012 1 1384 120 140 VAL HA H 4.117 0.011 1 1385 120 140 VAL HB H 2.207 0.011 1 1386 120 140 VAL HG1 H 1.033 0.017 2 1387 120 140 VAL HG2 H 0.994 0.014 2 1388 120 140 VAL C C 176.747 0.010 1 1389 120 140 VAL CA C 63.278 0.019 1 1390 120 140 VAL CB C 32.520 0.013 1 1391 120 140 VAL CG1 C 20.952 0.006 2 1392 120 140 VAL CG2 C 21.229 0.013 2 1393 120 140 VAL N N 118.047 0.026 1 1394 121 141 SER H H 8.172 0.012 1 1395 121 141 SER HA H 4.484 0.013 1 1396 121 141 SER HB3 H 3.939 0.012 2 1397 121 141 SER C C 174.442 0.010 1 1398 121 141 SER CA C 58.730 0.038 1 1399 121 141 SER CB C 63.917 0.014 1 1400 121 141 SER N N 117.894 0.018 1 1401 122 142 ALA H H 8.195 0.012 1 1402 122 142 ALA HA H 4.361 0.011 1 1403 122 142 ALA HB H 1.392 0.010 1 1404 122 142 ALA C C 177.286 0.010 1 1405 122 142 ALA CA C 52.726 0.023 1 1406 122 142 ALA CB C 19.268 0.011 1 1407 122 142 ALA N N 125.587 0.031 1 1408 123 143 HIS H H 8.240 0.013 1 1409 123 143 HIS HA H 4.701 0.010 1 1410 123 143 HIS HB2 H 3.174 0.011 2 1411 123 143 HIS HB3 H 3.296 0.012 2 1412 123 143 HIS HD2 H 7.218 0.007 1 1413 123 143 HIS HE1 H 8.260 0.008 1 1414 123 143 HIS C C 174.431 0.010 1 1415 123 143 HIS CA C 55.715 0.028 1 1416 123 143 HIS CB C 30.174 0.036 1 1417 123 143 HIS CD2 C 120.730 0.110 1 1418 123 143 HIS CE1 C 137.360 0.010 1 1419 123 143 HIS N N 117.549 0.014 1 1420 124 144 ASP H H 8.393 0.012 1 1421 124 144 ASP HA H 4.726 0.014 1 1422 124 144 ASP HB2 H 2.603 0.014 2 1423 124 144 ASP HB3 H 2.772 0.013 2 1424 124 144 ASP C C 175.087 0.010 1 1425 124 144 ASP CA C 54.368 0.018 1 1426 124 144 ASP CB C 41.440 0.026 1 1427 124 144 ASP N N 122.277 0.025 1 1428 125 145 ASP H H 8.089 0.014 1 1429 125 145 ASP HA H 4.427 0.015 1 1430 125 145 ASP HB2 H 2.606 0.014 2 1431 125 145 ASP HB3 H 2.693 0.012 2 1432 125 145 ASP CA C 55.974 0.016 1 1433 125 145 ASP CB C 42.308 0.010 1 1434 125 145 ASP N N 126.296 0.020 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HCCH-TOCSY (Ribose)' '3D 1H-15N ROESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY(aliphatic)' '3D 1H-13C NOESY (aromatic)' '3D 1H-13C NOESY(Ribose)' '2D 1H-1H NOESY' '2D 1H-1H NOESY (filtered against H bound to 13C, 15N)' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name C2E_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 501 1 C2E H1' H 5.959 0.030 1 2 501 1 C2E H1A H 5.383 0.030 1 3 501 1 C2E H2' H 4.411 0.035 1 4 501 1 C2E H2A H 4.565 0.032 1 5 501 1 C2E H3' H 4.663 0.027 1 6 501 1 C2E H3A H 4.948 0.033 1 7 501 1 C2E H4' H 4.379 0.025 1 8 501 1 C2E H4A H 4.375 0.031 1 9 501 1 C2E H5'1 H 4.111 0.015 2 10 501 1 C2E H8 H 7.572 0.019 1 11 501 1 C2E H81 H 7.368 0.022 1 12 501 1 C2E H511 H 4.381 0.033 2 13 501 1 C2E H512 H 4.120 0.042 2 14 501 1 C2E HN1 H 11.861 0.015 1 15 501 1 C2E HN11 H 10.767 0.017 1 16 501 1 C2E HN23 H 5.698 0.035 2 17 501 1 C2E C1' C 93.650 0.056 1 18 501 1 C2E C1A C 92.549 0.030 1 19 501 1 C2E C2' C 77.783 0.083 1 20 501 1 C2E C2A C 76.519 0.065 1 21 501 1 C2E C3' C 71.068 0.062 1 22 501 1 C2E C3A C 72.251 0.058 1 23 501 1 C2E C4' C 83.233 0.061 1 24 501 1 C2E C4A C 82.701 0.070 1 25 501 1 C2E C5A C 64.633 0.042 1 26 501 1 C2E N1 N 147.805 0.040 1 27 501 1 C2E N7 N 234.760 0.080 1 28 501 1 C2E N11 N 145.614 0.040 1 29 501 1 C2E N21 N 69.824 0.058 1 30 501 1 C2E N71 N 235.292 0.080 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HCCH-TOCSY (Ribose)' '3D 1H-15N ROESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY(aliphatic)' '3D 1H-13C NOESY (aromatic)' '3D 1H-13C NOESY(Ribose)' '2D 1H-1H NOESY' '2D 1H-1H NOESY (filtered against H bound to 13C, 15N)' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name C2E_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 502 1 C2E H1' H 3.289 0.033 1 2 502 1 C2E H1A H 5.659 0.032 1 3 502 1 C2E H2' H 3.953 0.030 1 4 502 1 C2E H2A H 4.824 0.023 1 5 502 1 C2E H3' H 4.437 0.029 1 6 502 1 C2E H3A H 4.615 0.029 1 7 502 1 C2E H4' H 4.087 0.030 1 8 502 1 C2E H4A H 4.325 0.031 1 9 502 1 C2E H5'1 H 4.314 0.029 2 10 502 1 C2E H5'2 H 3.853 0.033 2 11 502 1 C2E H8 H 7.221 0.024 1 12 502 1 C2E H81 H 7.517 0.024 1 13 502 1 C2E H511 H 3.934 0.024 2 14 502 1 C2E HN1 H 11.970 0.017 1 15 502 1 C2E HN11 H 13.445 0.008 1 16 502 1 C2E HN21 H 5.537 0.020 2 17 502 1 C2E C1' C 91.928 0.050 1 18 502 1 C2E C1A C 93.777 0.063 1 19 502 1 C2E C2' C 76.051 0.036 1 20 502 1 C2E C2A C 75.781 0.031 1 21 502 1 C2E C3' C 71.920 0.080 1 22 502 1 C2E C3A C 72.290 0.024 1 23 502 1 C2E C4' C 81.540 0.061 1 24 502 1 C2E C4A C 82.927 0.032 1 25 502 1 C2E C5' C 64.099 0.020 1 26 502 1 C2E C5A C 64.706 0.040 1 27 502 1 C2E N1 N 147.081 0.040 1 28 502 1 C2E N2 N 69.534 0.021 1 29 502 1 C2E N7 N 232.095 0.080 1 30 502 1 C2E N71 N 228.344 0.080 1 stop_ save_