data_15999 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Zhao Li . . 4 Jiang Mei . . 5 Foote Erica L. . 6 Xiao Rong . . 7 Nair Rajesh . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 15999 _BMRB_flat_file_name bmr15999.str _Entry_type new _Submission_date 2008-10-23 _Accession_date 2008-10-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; HTH_XRE superfamily protein all helix HTH_3 helix-turn-helix ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 559 '13C chemical shifts' 338 '15N chemical shifts' 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-12-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Zhao Li . . 4 Jiang Mei . . 5 Foote Erica L. . 6 Xiao Rong . . 7 Nair Rajesh . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword HTH_XRE 'DNA binding' 'transcription factors' HTH_3 HTH stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain A' $HTH_3 'entity_1, chain B' $HTH_3 stop_ _System_molecular_weight 17776 _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding' 'transcriptional regulator' stop_ _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_HTH_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XRE _Molecular_mass 8888 _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding' 'transcriptional regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; MELSNELKVERIRLSLTAKS VAEEMGISRQQLCNIEQSET APVVVKYIAFLRSKGVDLNA LFDRIIVNKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LEU 4 SER 5 ASN 6 GLU 7 LEU 8 LYS 9 VAL 10 GLU 11 ARG 12 ILE 13 ARG 14 LEU 15 SER 16 LEU 17 THR 18 ALA 19 LYS 20 SER 21 VAL 22 ALA 23 GLU 24 GLU 25 MET 26 GLY 27 ILE 28 SER 29 ARG 30 GLN 31 GLN 32 LEU 33 CYS 34 ASN 35 ILE 36 GLU 37 GLN 38 SER 39 GLU 40 THR 41 ALA 42 PRO 43 VAL 44 VAL 45 VAL 46 LYS 47 TYR 48 ILE 49 ALA 50 PHE 51 LEU 52 ARG 53 SER 54 LYS 55 GLY 56 VAL 57 ASP 58 LEU 59 ASN 60 ALA 61 LEU 62 PHE 63 ASP 64 ARG 65 ILE 66 ILE 67 VAL 68 ASN 69 LYS 70 LEU 71 GLU 72 HIS 73 HIS 74 HIS 75 HIS 76 HIS 77 HIS stop_ _Sequence_homology_query_date 2009-03-03 _Sequence_homology_query_revised_last_date 2008-12-26 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 2K9Q "Solution Nmr Structure Of Hth_xre Family Transcriptional Regulator Bt_p548217 From Bacteroides Thetaiotaomicron. Northeast Structural Genomics Consortium Target Btr244" 100.00 77 100.00 100.00 6.26e-37 GenBank AAO45315 "hypothetical protein BT_p548217 [Bacteroides thetaiotaomicron VPI-5482]" 89.61 69 100.00 100.00 5.00e-32 GenBank EEB29500 "hypothetical protein BACFIN_02467 [Bacteroides finegoldii DSM 17565]" 89.61 69 100.00 100.00 5.00e-32 REF NP_818970 "hypothetical protein BT_p548217 [Bacteroides thetaiotaomicron VPI-5482]" 89.61 69 100.00 100.00 5.00e-32 REF ZP_03308117 "hypothetical protein BACFIN_02467 [Bacteroides finegoldii DSM 17565]" 89.61 69 100.00 100.00 5.00e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $HTH_3 'Bacteroides thetaiotaomicron' 818 Bacteria . Bacteroides thetaiotaomicron BT_p548217 homodimer 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 $HTH_3 'recombinant technology' . Escherichia coli 'BL21(DE3) pMGK' pET21-23C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $HTH_3 0.9 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $HTH_3 .9 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_NC50_sample _Saveframe_category sample _Sample_type solution _Details 'mix 50% NC-labeled and 50% unlabeled protein together' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $HTH_3 .5 mM '[U-100% 13C; U-100% 15N]' $HTH_3 .5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details '5% 13C labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $HTH_3 1 mM '[U-5% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address '(PDBStat) R. Tejero, G.T. Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5_sample save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC50_sample save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_sample save_ save_4D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample_in_D2O save_ save_3D_1H-13C_ED-FILT_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C ED-FILT_NOESY' _Sample_label $NC50_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 .5 K pH 5.5 .1 pH pressure 1 . atm 'ionic strength' 100 5 mM 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'entity_1, chain A' _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 1 1 MET HA H 4.14 0.02 1 2 1 1 MET HB2 H 2.15 0.02 2 3 1 1 MET HB3 H 2.15 0.02 2 4 1 1 MET HE H 2.03 0.02 1 5 1 1 MET HG2 H 2.52 0.02 2 6 1 1 MET HG3 H 2.61 0.02 2 7 1 1 MET C C 172.4 0.2 1 8 1 1 MET CA C 55.5 0.2 1 9 1 1 MET CB C 33.9 0.2 1 10 1 1 MET CE C 17.3 0.2 1 11 1 1 MET CG C 31.6 0.2 1 12 2 2 GLU H H 9.07 0.02 1 13 2 2 GLU HA H 4.52 0.02 1 14 2 2 GLU HB2 H 1.91 0.02 2 15 2 2 GLU HB3 H 2.21 0.02 2 16 2 2 GLU HG2 H 2.34 0.02 2 17 2 2 GLU HG3 H 2.37 0.02 2 18 2 2 GLU C C 176.3 0.2 1 19 2 2 GLU CA C 55.8 0.2 1 20 2 2 GLU CB C 31.0 0.2 1 21 2 2 GLU CG C 36.0 0.2 1 22 2 2 GLU N N 123.1 0.2 1 23 3 3 LEU H H 8.75 0.02 1 24 3 3 LEU HA H 3.75 0.02 1 25 3 3 LEU HB2 H 1.41 0.02 2 26 3 3 LEU HB3 H 1.75 0.02 2 27 3 3 LEU HD1 H 0.45 0.02 1 28 3 3 LEU HD2 H 0.82 0.02 1 29 3 3 LEU HG H 1.42 0.02 1 30 3 3 LEU C C 177.4 0.2 1 31 3 3 LEU CA C 58.3 0.2 1 32 3 3 LEU CB C 41.5 0.2 1 33 3 3 LEU CD1 C 23.3 0.02 1 34 3 3 LEU CD2 C 26.3 0.02 1 35 3 3 LEU CG C 27.1 0.2 1 36 3 3 LEU N N 122.6 0.2 1 37 4 4 SER H H 8.35 0.02 1 38 4 4 SER HA H 3.89 0.02 1 39 4 4 SER HB2 H 3.91 0.02 2 40 4 4 SER HB3 H 3.91 0.02 2 41 4 4 SER C C 175.1 0.2 1 42 4 4 SER CA C 61.5 0.2 1 43 4 4 SER CB C 62.0 0.2 1 44 4 4 SER N N 112.9 0.2 1 45 5 5 ASN H H 7.18 0.02 1 46 5 5 ASN HA H 4.47 0.02 1 47 5 5 ASN HB2 H 2.88 0.02 2 48 5 5 ASN HB3 H 2.88 0.02 2 49 5 5 ASN HD21 H 7.65 0.02 1 50 5 5 ASN HD22 H 7.05 0.02 1 51 5 5 ASN C C 177.4 0.2 1 52 5 5 ASN CA C 56.0 0.2 1 53 5 5 ASN CB C 39.4 0.2 1 54 5 5 ASN CG C 176.3 0.2 1 55 5 5 ASN N N 116.6 0.2 1 56 5 5 ASN ND2 N 114.3 0.2 1 57 6 6 GLU H H 7.95 0.02 1 58 6 6 GLU HA H 4.07 0.02 1 59 6 6 GLU HB2 H 1.73 0.02 2 60 6 6 GLU HB3 H 1.88 0.02 2 61 6 6 GLU HG2 H 2.02 0.02 2 62 6 6 GLU HG3 H 2.32 0.02 2 63 6 6 GLU C C 178.5 0.2 1 64 6 6 GLU CA C 58.1 0.2 1 65 6 6 GLU CB C 29.3 0.2 1 66 6 6 GLU CG C 36.3 0.2 1 67 6 6 GLU N N 117.6 0.2 1 68 7 7 LEU H H 8.14 0.02 1 69 7 7 LEU HA H 3.64 0.02 1 70 7 7 LEU HB2 H 1.12 0.02 2 71 7 7 LEU HB3 H 1.98 0.02 2 72 7 7 LEU HD1 H 0.33 0.02 1 73 7 7 LEU HD2 H 0.68 0.02 1 74 7 7 LEU HG H 1.81 0.02 1 75 7 7 LEU C C 177.7 0.2 1 76 7 7 LEU CA C 58.3 0.2 1 77 7 7 LEU CB C 40.6 0.2 1 78 7 7 LEU CD1 C 22.4 0.02 1 79 7 7 LEU CD2 C 25.9 0.02 1 80 7 7 LEU CG C 25.9 0.2 1 81 7 7 LEU N N 118.5 0.2 1 82 8 8 LYS H H 7.09 0.02 1 83 8 8 LYS HA H 4.08 0.02 1 84 8 8 LYS HB2 H 1.68 0.02 2 85 8 8 LYS HB3 H 2.16 0.02 2 86 8 8 LYS HD2 H 1.67 0.02 2 87 8 8 LYS HD3 H 1.67 0.02 2 88 8 8 LYS HE2 H 2.86 0.02 2 89 8 8 LYS HE3 H 2.94 0.02 2 90 8 8 LYS HG2 H 1.30 0.02 2 91 8 8 LYS HG3 H 1.49 0.02 2 92 8 8 LYS C C 178.3 0.2 1 93 8 8 LYS CA C 59.7 0.2 1 94 8 8 LYS CB C 32.3 0.2 1 95 8 8 LYS CD C 29.9 0.2 1 96 8 8 LYS CE C 42.1 0.2 1 97 8 8 LYS CG C 24.7 0.2 1 98 8 8 LYS N N 118.2 0.2 1 99 9 9 VAL H H 7.94 0.02 1 100 9 9 VAL HA H 3.44 0.02 1 101 9 9 VAL HB H 2.21 0.02 1 102 9 9 VAL HG1 H 0.83 0.02 1 103 9 9 VAL HG2 H 1.00 0.02 1 104 9 9 VAL C C 179.5 0.2 1 105 9 9 VAL CA C 66.7 0.2 1 106 9 9 VAL CB C 31.6 0.2 1 107 9 9 VAL CG1 C 20.7 0.02 1 108 9 9 VAL CG2 C 22.9 0.02 1 109 9 9 VAL N N 117.6 0.2 1 110 10 10 GLU H H 7.83 0.02 1 111 10 10 GLU HA H 4.13 0.02 1 112 10 10 GLU HB2 H 1.99 0.02 2 113 10 10 GLU HB3 H 1.99 0.02 2 114 10 10 GLU HG2 H 2.03 0.02 2 115 10 10 GLU HG3 H 2.56 0.02 2 116 10 10 GLU C C 178.7 0.2 1 117 10 10 GLU CA C 58.3 0.2 1 118 10 10 GLU CB C 28.5 0.2 1 119 10 10 GLU CG C 35.6 0.2 1 120 10 10 GLU N N 118.3 0.2 1 121 11 11 ARG H H 8.33 0.02 1 122 11 11 ARG HA H 3.77 0.02 1 123 11 11 ARG HB2 H 2.24 0.02 2 124 11 11 ARG HB3 H 2.24 0.02 2 125 11 11 ARG HD2 H 2.83 0.02 2 126 11 11 ARG HD3 H 3.42 0.02 2 127 11 11 ARG HE H 10.44 0.02 1 128 11 11 ARG HG2 H 1.40 0.02 2 129 11 11 ARG HG3 H 1.89 0.02 2 130 11 11 ARG C C 174.6 0.2 1 131 11 11 ARG CA C 61.3 0.2 1 132 11 11 ARG CB C 28.5 0.2 1 133 11 11 ARG CD C 42.1 0.2 1 134 11 11 ARG CG C 28.4 0.2 1 135 11 11 ARG N N 121.4 0.2 1 136 11 11 ARG NE N 82.4 0.2 1 137 12 12 ILE H H 8.54 0.02 1 138 12 12 ILE HA H 3.78 0.02 1 139 12 12 ILE HB H 1.92 0.02 1 140 12 12 ILE HD1 H 0.81 0.02 1 141 12 12 ILE HG12 H 1.19 0.02 2 142 12 12 ILE HG13 H 1.71 0.02 2 143 12 12 ILE HG2 H 0.90 0.02 1 144 12 12 ILE C C 181.4 0.2 1 145 12 12 ILE CA C 64.8 0.2 1 146 12 12 ILE CB C 37.7 0.2 1 147 12 12 ILE CD1 C 13.6 0.2 1 148 12 12 ILE CG1 C 29.4 0.2 1 149 12 12 ILE CG2 C 17.0 0.2 1 150 12 12 ILE N N 118.7 0.2 1 151 13 13 ARG H H 8.47 0.02 1 152 13 13 ARG HA H 4.06 0.02 1 153 13 13 ARG HB2 H 1.99 0.02 2 154 13 13 ARG HB3 H 2.01 0.02 2 155 13 13 ARG HD2 H 3.13 0.02 2 156 13 13 ARG HD3 H 3.13 0.02 2 157 13 13 ARG HE H 7.35 0.02 1 158 13 13 ARG HG2 H 1.63 0.02 2 159 13 13 ARG HG3 H 1.79 0.02 2 160 13 13 ARG C C 178.6 0.2 1 161 13 13 ARG CA C 59.6 0.2 1 162 13 13 ARG CB C 30.0 0.2 1 163 13 13 ARG CD C 43.5 0.2 1 164 13 13 ARG CG C 27.5 0.2 1 165 13 13 ARG N N 124.6 0.2 1 166 13 13 ARG NE N 83.5 0.2 1 167 14 14 LEU H H 7.43 0.02 1 168 14 14 LEU HA H 4.24 0.02 1 169 14 14 LEU HB2 H 1.60 0.02 2 170 14 14 LEU HB3 H 1.95 0.02 2 171 14 14 LEU HD1 H 0.71 0.02 1 172 14 14 LEU HD2 H 0.82 0.02 1 173 14 14 LEU HG H 1.75 0.02 1 174 14 14 LEU C C 176.0 0.2 1 175 14 14 LEU CA C 55.3 0.2 1 176 14 14 LEU CB C 43.0 0.2 1 177 14 14 LEU CD1 C 26.4 0.02 1 178 14 14 LEU CD2 C 22.5 0.02 1 179 14 14 LEU CG C 26.5 0.2 1 180 14 14 LEU N N 118.5 0.2 1 181 15 15 SER H H 8.26 0.02 1 182 15 15 SER HA H 4.03 0.02 1 183 15 15 SER HB2 H 4.06 0.02 2 184 15 15 SER HB3 H 4.17 0.02 2 185 15 15 SER C C 174.0 0.2 1 186 15 15 SER CA C 58.7 0.2 1 187 15 15 SER CB C 61.3 0.2 1 188 15 15 SER N N 112.5 0.2 1 189 16 16 LEU H H 7.31 0.02 1 190 16 16 LEU HA H 4.88 0.02 1 191 16 16 LEU HB2 H 1.27 0.02 2 192 16 16 LEU HB3 H 1.72 0.02 2 193 16 16 LEU HD1 H 0.97 0.02 2 194 16 16 LEU HD2 H 0.93 0.02 2 195 16 16 LEU HG H 1.68 0.02 1 196 16 16 LEU C C 177.9 0.2 1 197 16 16 LEU CA C 52.6 0.2 1 198 16 16 LEU CB C 43.5 0.2 1 199 16 16 LEU CD1 C 26.0 0.02 2 200 16 16 LEU CD2 C 22.6 0.02 2 201 16 16 LEU CG C 26.0 0.2 1 202 16 16 LEU N N 117.8 0.2 1 203 17 17 THR H H 8.64 0.02 1 204 17 17 THR HA H 4.25 0.02 1 205 17 17 THR HB H 4.74 0.02 1 206 17 17 THR HG2 H 1.37 0.02 1 207 17 17 THR C C 174.9 0.2 1 208 17 17 THR CA C 60.5 0.2 1 209 17 17 THR CB C 70.5 0.2 1 210 17 17 THR CG2 C 21.9 0.2 1 211 17 17 THR N N 115.2 0.2 1 212 18 18 ALA H H 8.82 0.02 1 213 18 18 ALA HA H 3.68 0.02 1 214 18 18 ALA HB H 1.31 0.02 1 215 18 18 ALA C C 178.9 0.2 1 216 18 18 ALA CA C 55.2 0.2 1 217 18 18 ALA CB C 17.8 0.2 1 218 18 18 ALA N N 125.6 0.2 1 219 19 19 LYS H H 8.28 0.02 1 220 19 19 LYS HA H 3.74 0.02 1 221 19 19 LYS HB2 H 1.68 0.02 2 222 19 19 LYS HB3 H 1.83 0.02 2 223 19 19 LYS HD2 H 1.61 0.02 2 224 19 19 LYS HD3 H 1.61 0.02 2 225 19 19 LYS HE2 H 2.95 0.02 2 226 19 19 LYS HE3 H 2.95 0.02 2 227 19 19 LYS HG2 H 1.28 0.02 2 228 19 19 LYS HG3 H 1.39 0.02 2 229 19 19 LYS C C 177.9 0.2 1 230 19 19 LYS CA C 59.8 0.2 1 231 19 19 LYS CB C 33.3 0.2 1 232 19 19 LYS CD C 29.6 0.2 1 233 19 19 LYS CE C 42.0 0.2 1 234 19 19 LYS CG C 24.6 0.2 1 235 19 19 LYS N N 115.8 0.2 1 236 20 20 SER H H 7.86 0.02 1 237 20 20 SER HA H 4.21 0.02 1 238 20 20 SER HB2 H 3.93 0.02 2 239 20 20 SER HB3 H 3.93 0.02 2 240 20 20 SER HG H 5.70 0.02 1 241 20 20 SER C C 177.2 0.2 1 242 20 20 SER CA C 61.9 0.2 1 243 20 20 SER CB C 63.0 0.2 1 244 20 20 SER N N 114.6 0.2 1 245 21 21 VAL H H 7.83 0.02 1 246 21 21 VAL HA H 3.28 0.02 1 247 21 21 VAL HB H 1.74 0.02 1 248 21 21 VAL HG1 H 0.35 0.02 2 249 21 21 VAL HG2 H 1.04 0.02 2 250 21 21 VAL C C 177.5 0.2 1 251 21 21 VAL CA C 66.8 0.2 1 252 21 21 VAL CB C 31.4 0.2 1 253 21 21 VAL CG1 C 22.3 0.02 2 254 21 21 VAL CG2 C 24.6 0.02 2 255 21 21 VAL N N 122.6 0.2 1 256 22 22 ALA H H 8.23 0.02 1 257 22 22 ALA HA H 3.51 0.02 1 258 22 22 ALA HB H 1.24 0.02 1 259 22 22 ALA C C 179.5 0.2 1 260 22 22 ALA CA C 55.5 0.2 1 261 22 22 ALA CB C 16.9 0.2 1 262 22 22 ALA N N 121.2 0.2 1 263 23 23 GLU H H 7.90 0.02 1 264 23 23 GLU HA H 3.99 0.02 1 265 23 23 GLU HB2 H 2.00 0.02 2 266 23 23 GLU HB3 H 2.14 0.02 2 267 23 23 GLU HG2 H 2.25 0.02 2 268 23 23 GLU HG3 H 2.49 0.02 2 269 23 23 GLU C C 180.0 0.2 1 270 23 23 GLU CA C 59.3 0.2 1 271 23 23 GLU CB C 29.3 0.2 1 272 23 23 GLU CG C 36.6 0.2 1 273 23 23 GLU N N 115.3 0.2 1 274 24 24 GLU H H 7.95 0.02 1 275 24 24 GLU HA H 4.06 0.02 1 276 24 24 GLU HB2 H 2.07 0.02 2 277 24 24 GLU HB3 H 2.13 0.02 2 278 24 24 GLU HG2 H 2.34 0.02 2 279 24 24 GLU HG3 H 2.50 0.02 2 280 24 24 GLU C C 179.1 0.2 1 281 24 24 GLU CA C 59.7 0.2 1 282 24 24 GLU CB C 29.5 0.2 1 283 24 24 GLU CG C 36.8 0.2 1 284 24 24 GLU N N 120.1 0.2 1 285 25 25 MET H H 8.15 0.02 1 286 25 25 MET HA H 4.11 0.02 1 287 25 25 MET HB2 H 1.76 0.02 2 288 25 25 MET HB3 H 1.92 0.02 2 289 25 25 MET HE H 1.59 0.02 1 290 25 25 MET HG2 H 1.91 0.02 2 291 25 25 MET HG3 H 2.04 0.02 2 292 25 25 MET C C 176.6 0.2 1 293 25 25 MET CA C 57.1 0.2 1 294 25 25 MET CB C 34.9 0.2 1 295 25 25 MET CE C 15.9 0.2 1 296 25 25 MET CG C 32.2 0.2 1 297 25 25 MET N N 115.5 0.2 1 298 26 26 GLY H H 7.94 0.02 1 299 26 26 GLY HA2 H 3.86 0.02 2 300 26 26 GLY HA3 H 3.96 0.02 2 301 26 26 GLY C C 175.1 0.2 1 302 26 26 GLY CA C 46.6 0.2 1 303 26 26 GLY N N 109.0 0.2 1 304 27 27 ILE H H 7.88 0.02 1 305 27 27 ILE HA H 4.79 0.02 1 306 27 27 ILE HB H 1.98 0.02 1 307 27 27 ILE HD1 H 0.46 0.02 1 308 27 27 ILE HG12 H 0.78 0.02 2 309 27 27 ILE HG13 H 1.23 0.02 2 310 27 27 ILE HG2 H 0.72 0.02 1 311 27 27 ILE C C 174.3 0.2 1 312 27 27 ILE CA C 59.0 0.2 1 313 27 27 ILE CB C 40.9 0.2 1 314 27 27 ILE CD1 C 13.4 0.2 1 315 27 27 ILE CG1 C 24.5 0.2 1 316 27 27 ILE CG2 C 17.1 0.2 1 317 27 27 ILE N N 112.7 0.2 1 318 28 28 SER H H 8.57 0.02 1 319 28 28 SER HA H 4.54 0.02 1 320 28 28 SER HB2 H 3.94 0.02 2 321 28 28 SER HB3 H 4.35 0.02 2 322 28 28 SER C C 175.6 0.2 1 323 28 28 SER CA C 56.8 0.2 1 324 28 28 SER CB C 65.5 0.2 1 325 28 28 SER N N 115.4 0.2 1 326 29 29 ARG H H 8.98 0.02 1 327 29 29 ARG HA H 3.66 0.02 1 328 29 29 ARG HB2 H 1.78 0.02 2 329 29 29 ARG HB3 H 1.78 0.02 2 330 29 29 ARG HD2 H 3.07 0.02 2 331 29 29 ARG HD3 H 3.10 0.02 2 332 29 29 ARG HE H 7.35 0.02 1 333 29 29 ARG HG2 H 1.51 0.02 2 334 29 29 ARG HG3 H 1.51 0.02 2 335 29 29 ARG C C 178.7 0.2 1 336 29 29 ARG CA C 59.5 0.2 1 337 29 29 ARG CB C 29.5 0.2 1 338 29 29 ARG CD C 43.4 0.2 1 339 29 29 ARG CG C 27.9 0.2 1 340 29 29 ARG N N 122.0 0.2 1 341 29 29 ARG NE N 83.5 0.2 1 342 30 30 GLN H H 8.58 0.02 1 343 30 30 GLN HA H 3.86 0.02 1 344 30 30 GLN HB2 H 1.89 0.02 2 345 30 30 GLN HB3 H 2.09 0.02 2 346 30 30 GLN HE21 H 7.47 0.02 1 347 30 30 GLN HE22 H 6.96 0.02 1 348 30 30 GLN HG2 H 2.30 0.02 2 349 30 30 GLN HG3 H 2.39 0.02 2 350 30 30 GLN C C 178.1 0.2 1 351 30 30 GLN CA C 59.2 0.2 1 352 30 30 GLN CB C 28.1 0.2 1 353 30 30 GLN CD C 180.4 0.2 1 354 30 30 GLN CG C 33.9 0.2 1 355 30 30 GLN N N 118.7 0.2 1 356 30 30 GLN NE2 N 113.5 0.2 1 357 31 31 GLN H H 7.99 0.02 1 358 31 31 GLN HA H 3.98 0.02 1 359 31 31 GLN HB2 H 1.88 0.02 2 360 31 31 GLN HB3 H 2.28 0.02 2 361 31 31 GLN HE21 H 7.60 0.02 1 362 31 31 GLN HE22 H 7.02 0.02 1 363 31 31 GLN HG2 H 2.34 0.02 2 364 31 31 GLN HG3 H 2.40 0.02 2 365 31 31 GLN C C 178.7 0.2 1 366 31 31 GLN CA C 59.1 0.2 1 367 31 31 GLN CB C 28.7 0.2 1 368 31 31 GLN CD C 180.0 0.2 1 369 31 31 GLN CG C 35.0 0.2 1 370 31 31 GLN N N 119.6 0.2 1 371 31 31 GLN NE2 N 112.1 0.2 1 372 32 32 LEU H H 7.63 0.02 1 373 32 32 LEU HA H 3.74 0.02 1 374 32 32 LEU HB2 H 1.07 0.02 2 375 32 32 LEU HB3 H 1.89 0.02 2 376 32 32 LEU HD1 H 0.22 0.02 1 377 32 32 LEU HD2 H 0.58 0.02 1 378 32 32 LEU HG H 1.31 0.02 1 379 32 32 LEU C C 178.3 0.2 1 380 32 32 LEU CA C 57.7 0.2 1 381 32 32 LEU CB C 41.5 0.2 1 382 32 32 LEU CD1 C 23.0 0.02 1 383 32 32 LEU CD2 C 26.1 0.02 1 384 32 32 LEU CG C 27.1 0.2 1 385 32 32 LEU N N 120.7 0.2 1 386 33 33 CYS H H 8.24 0.02 1 387 33 33 CYS HA H 3.99 0.02 1 388 33 33 CYS HB2 H 2.85 0.02 2 389 33 33 CYS HB3 H 2.87 0.02 2 390 33 33 CYS C C 177.0 0.2 1 391 33 33 CYS CA C 63.1 0.2 1 392 33 33 CYS CB C 26.1 0.2 1 393 33 33 CYS N N 117.4 0.2 1 394 34 34 ASN H H 8.21 0.02 1 395 34 34 ASN HA H 4.37 0.02 1 396 34 34 ASN HB2 H 2.82 0.02 2 397 34 34 ASN HB3 H 2.94 0.02 2 398 34 34 ASN HD21 H 7.59 0.02 1 399 34 34 ASN HD22 H 6.95 0.02 1 400 34 34 ASN C C 178.7 0.2 1 401 34 34 ASN CA C 56.0 0.2 1 402 34 34 ASN CB C 37.8 0.2 1 403 34 34 ASN CG C 176.0 0.2 1 404 34 34 ASN N N 117.3 0.2 1 405 34 34 ASN ND2 N 111.1 0.2 1 406 35 35 ILE H H 7.85 0.02 1 407 35 35 ILE HA H 3.85 0.02 1 408 35 35 ILE HB H 2.08 0.02 1 409 35 35 ILE HD1 H 0.67 0.02 1 410 35 35 ILE HG12 H 1.20 0.02 2 411 35 35 ILE HG13 H 1.78 0.02 2 412 35 35 ILE HG2 H 0.98 0.02 1 413 35 35 ILE C C 178.1 0.2 1 414 35 35 ILE CA C 64.8 0.2 1 415 35 35 ILE CB C 38.0 0.2 1 416 35 35 ILE CD1 C 14.4 0.2 1 417 35 35 ILE CG1 C 28.2 0.2 1 418 35 35 ILE CG2 C 17.9 0.2 1 419 35 35 ILE N N 120.4 0.2 1 420 36 36 GLU H H 7.68 0.02 1 421 36 36 GLU HA H 4.12 0.02 1 422 36 36 GLU HB2 H 2.08 0.02 2 423 36 36 GLU HB3 H 2.08 0.02 2 424 36 36 GLU HG2 H 2.13 0.02 2 425 36 36 GLU HG3 H 2.71 0.02 2 426 36 36 GLU C C 176.3 0.2 1 427 36 36 GLU CA C 58.6 0.2 1 428 36 36 GLU CB C 30.0 0.2 1 429 36 36 GLU CG C 38.2 0.2 1 430 36 36 GLU N N 116.5 0.2 1 431 37 37 GLN H H 7.63 0.02 1 432 37 37 GLN HA H 4.54 0.02 1 433 37 37 GLN HB2 H 2.04 0.02 2 434 37 37 GLN HB3 H 2.18 0.02 2 435 37 37 GLN HE21 H 7.41 0.02 1 436 37 37 GLN HE22 H 6.85 0.02 1 437 37 37 GLN HG2 H 2.46 0.02 2 438 37 37 GLN HG3 H 2.46 0.02 2 439 37 37 GLN C C 176.0 0.2 1 440 37 37 GLN CA C 54.9 0.2 1 441 37 37 GLN CB C 29.6 0.2 1 442 37 37 GLN CD C 180.8 0.2 1 443 37 37 GLN CG C 34.1 0.2 1 444 37 37 GLN N N 115.0 0.2 1 445 37 37 GLN NE2 N 111.3 0.2 1 446 38 38 SER H H 7.38 0.02 1 447 38 38 SER HA H 4.41 0.02 1 448 38 38 SER HB2 H 4.03 0.02 2 449 38 38 SER HB3 H 4.06 0.02 2 450 38 38 SER C C 175.5 0.2 1 451 38 38 SER CA C 59.2 0.2 1 452 38 38 SER CB C 64.1 0.2 1 453 38 38 SER N N 115.2 0.2 1 454 39 39 GLU H H 9.04 0.02 1 455 39 39 GLU HA H 4.45 0.02 1 456 39 39 GLU HB2 H 2.00 0.02 2 457 39 39 GLU HB3 H 2.21 0.02 2 458 39 39 GLU HG2 H 2.26 0.02 2 459 39 39 GLU HG3 H 2.38 0.02 2 460 39 39 GLU C C 176.3 0.2 1 461 39 39 GLU CA C 57.1 0.2 1 462 39 39 GLU CB C 30.3 0.2 1 463 39 39 GLU CG C 36.3 0.2 1 464 39 39 GLU N N 125.4 0.2 1 465 40 40 THR H H 7.92 0.02 1 466 40 40 THR HA H 4.59 0.02 1 467 40 40 THR HB H 4.10 0.02 1 468 40 40 THR HG2 H 1.16 0.02 1 469 40 40 THR C C 173.5 0.2 1 470 40 40 THR CA C 60.5 0.2 1 471 40 40 THR CB C 71.1 0.2 1 472 40 40 THR CG2 C 21.5 0.2 1 473 40 40 THR N N 112.8 0.2 1 474 41 41 ALA H H 8.78 0.02 1 475 41 41 ALA HA H 4.87 0.02 1 476 41 41 ALA HB H 1.35 0.02 1 477 41 41 ALA CA C 49.7 0.2 1 478 41 41 ALA CB C 19.3 0.2 1 479 41 41 ALA N N 127.0 0.2 1 480 42 42 PRO HA H 4.66 0.02 1 481 42 42 PRO HB2 H 2.09 0.02 2 482 42 42 PRO HB3 H 2.61 0.02 2 483 42 42 PRO HD2 H 3.53 0.02 2 484 42 42 PRO HD3 H 4.01 0.02 2 485 42 42 PRO HG2 H 1.94 0.02 2 486 42 42 PRO HG3 H 2.20 0.02 2 487 42 42 PRO C C 178.3 0.2 1 488 42 42 PRO CA C 62.5 0.2 1 489 42 42 PRO CB C 32.6 0.2 1 490 42 42 PRO CD C 50.6 0.2 1 491 42 42 PRO CG C 27.9 0.2 1 492 43 43 VAL H H 8.84 0.02 1 493 43 43 VAL HA H 3.66 0.02 1 494 43 43 VAL HB H 2.16 0.02 1 495 43 43 VAL HG1 H 0.91 0.02 1 496 43 43 VAL HG2 H 1.10 0.02 1 497 43 43 VAL CA C 66.8 0.2 1 498 43 43 VAL CB C 31.1 0.2 1 499 43 43 VAL CG1 C 22.1 0.02 1 500 43 43 VAL CG2 C 22.7 0.02 1 501 43 43 VAL N N 123.0 0.2 1 502 44 44 VAL HA H 4.03 0.02 1 503 44 44 VAL HB H 2.27 0.02 1 504 44 44 VAL HG1 H 0.96 0.02 2 505 44 44 VAL HG2 H 1.10 0.02 2 506 44 44 VAL C C 176.7 0.2 1 507 44 44 VAL CA C 65.9 0.2 1 508 44 44 VAL CB C 30.9 0.2 1 509 44 44 VAL CG1 C 20.9 0.02 2 510 44 44 VAL CG2 C 22.0 0.02 2 511 45 45 VAL H H 7.50 0.02 1 512 45 45 VAL HA H 3.76 0.02 1 513 45 45 VAL HB H 2.30 0.02 1 514 45 45 VAL HG1 H 1.12 0.02 1 515 45 45 VAL HG2 H 1.05 0.02 1 516 45 45 VAL C C 177.5 0.2 1 517 45 45 VAL CA C 66.7 0.2 1 518 45 45 VAL CB C 31.0 0.2 1 519 45 45 VAL CG1 C 22.3 0.02 1 520 45 45 VAL CG2 C 24.4 0.02 1 521 45 45 VAL N N 120.1 0.2 1 522 46 46 LYS H H 7.61 0.02 1 523 46 46 LYS HA H 4.14 0.02 1 524 46 46 LYS HB2 H 2.00 0.02 2 525 46 46 LYS HB3 H 2.10 0.02 2 526 46 46 LYS HD2 H 1.67 0.02 2 527 46 46 LYS HD3 H 1.71 0.02 2 528 46 46 LYS HE2 H 3.06 0.02 2 529 46 46 LYS HE3 H 3.06 0.02 2 530 46 46 LYS HG2 H 1.45 0.02 2 531 46 46 LYS HG3 H 1.59 0.02 2 532 46 46 LYS C C 179.5 0.2 1 533 46 46 LYS CA C 59.9 0.2 1 534 46 46 LYS CB C 31.5 0.2 1 535 46 46 LYS CD C 29.7 0.2 1 536 46 46 LYS CE C 42.0 0.2 1 537 46 46 LYS CG C 25.8 0.2 1 538 46 46 LYS N N 120.7 0.2 1 539 47 47 TYR H H 8.55 0.02 1 540 47 47 TYR HA H 5.00 0.02 1 541 47 47 TYR HB2 H 2.94 0.02 2 542 47 47 TYR HB3 H 3.44 0.02 2 543 47 47 TYR HD1 H 7.10 0.02 3 544 47 47 TYR HD2 H 7.10 0.02 3 545 47 47 TYR HE1 H 6.51 0.02 3 546 47 47 TYR HE2 H 6.51 0.02 3 547 47 47 TYR C C 177.3 0.2 1 548 47 47 TYR CA C 57.3 0.2 1 549 47 47 TYR CB C 37.7 0.2 1 550 47 47 TYR CD1 C 131.7 0.02 3 551 47 47 TYR CD2 C 131.7 0.02 3 552 47 47 TYR CE1 C 117.9 0.02 3 553 47 47 TYR CE2 C 117.9 0.02 3 554 47 47 TYR N N 122.7 0.2 1 555 48 48 ILE H H 8.25 0.02 1 556 48 48 ILE HA H 3.16 0.02 1 557 48 48 ILE HB H 1.86 0.02 1 558 48 48 ILE HD1 H 0.97 0.02 1 559 48 48 ILE HG12 H 0.68 0.02 2 560 48 48 ILE HG13 H 2.07 0.02 2 561 48 48 ILE HG2 H 0.22 0.02 1 562 48 48 ILE C C 177.1 0.2 1 563 48 48 ILE CA C 67.0 0.2 1 564 48 48 ILE CB C 37.8 0.2 1 565 48 48 ILE CD1 C 13.9 0.2 1 566 48 48 ILE CG1 C 30.3 0.2 1 567 48 48 ILE CG2 C 18.7 0.2 1 568 48 48 ILE N N 121.2 0.2 1 569 49 49 ALA H H 8.31 0.02 1 570 49 49 ALA HA H 3.94 0.02 1 571 49 49 ALA HB H 1.73 0.02 1 572 49 49 ALA C C 179.3 0.2 1 573 49 49 ALA CA C 55.5 0.2 1 574 49 49 ALA CB C 18.20 0.2 1 575 49 49 ALA N N 120.3 0.2 1 576 50 50 PHE H H 8.63 0.02 1 577 50 50 PHE HA H 4.20 0.02 1 578 50 50 PHE HB2 H 3.38 0.02 2 579 50 50 PHE HB3 H 3.70 0.02 2 580 50 50 PHE HD1 H 7.21 0.02 3 581 50 50 PHE HD2 H 7.21 0.02 3 582 50 50 PHE HE1 H 7.31 0.02 3 583 50 50 PHE HE2 H 7.31 0.02 3 584 50 50 PHE C C 179.0 0.2 1 585 50 50 PHE CA C 61.3 0.2 1 586 50 50 PHE CB C 39.2 0.2 1 587 50 50 PHE CD1 C 131.7 0.02 3 588 50 50 PHE CD2 C 131.7 0.02 3 589 50 50 PHE CE1 C 130.0 0.02 3 590 50 50 PHE CE2 C 130.0 0.02 3 591 50 50 PHE N N 121.3 0.2 1 592 51 51 LEU H H 8.92 0.02 1 593 51 51 LEU HA H 3.63 0.02 1 594 51 51 LEU HB2 H 0.94 0.02 2 595 51 51 LEU HB3 H 1.78 0.02 2 596 51 51 LEU HD1 H 0.33 0.02 1 597 51 51 LEU HD2 H 0.71 0.02 1 598 51 51 LEU HG H 1.68 0.02 1 599 51 51 LEU C C 180.0 0.2 1 600 51 51 LEU CA C 58.1 0.2 1 601 51 51 LEU CB C 39.8 0.2 1 602 51 51 LEU CD1 C 26.6 0.02 1 603 51 51 LEU CD2 C 20.8 0.02 1 604 51 51 LEU CG C 26.7 0.2 1 605 51 51 LEU N N 121.9 0.2 1 606 52 52 ARG H H 8.41 0.02 1 607 52 52 ARG HA H 4.42 0.02 1 608 52 52 ARG HB2 H 1.69 0.02 2 609 52 52 ARG HB3 H 2.27 0.02 2 610 52 52 ARG HD2 H 3.17 0.02 2 611 52 52 ARG HD3 H 3.75 0.02 2 612 52 52 ARG HE H 8.31 0.02 1 613 52 52 ARG HG2 H 1.54 0.02 2 614 52 52 ARG HG3 H 1.86 0.02 2 615 52 52 ARG C C 179.8 0.2 1 616 52 52 ARG CA C 57.8 0.2 1 617 52 52 ARG CB C 28.2 0.2 1 618 52 52 ARG CD C 42.2 0.2 1 619 52 52 ARG N N 120.5 0.2 1 620 52 52 ARG NE N 86.4 0.2 1 621 53 53 SER H H 8.48 0.02 1 622 53 53 SER HA H 4.30 0.02 1 623 53 53 SER HB2 H 4.01 0.02 2 624 53 53 SER HB3 H 4.01 0.02 2 625 53 53 SER C C 174.6 0.2 1 626 53 53 SER CA C 61.5 0.2 1 627 53 53 SER CB C 62.3 0.2 1 628 53 53 SER N N 119.5 0.2 1 629 54 54 LYS H H 7.08 0.02 1 630 54 54 LYS HA H 4.35 0.02 1 631 54 54 LYS HB2 H 1.72 0.02 2 632 54 54 LYS HB3 H 2.03 0.02 2 633 54 54 LYS HD2 H 1.36 0.02 2 634 54 54 LYS HD3 H 1.36 0.02 2 635 54 54 LYS HE2 H 2.29 0.02 2 636 54 54 LYS HE3 H 2.70 0.02 2 637 54 54 LYS HG2 H 0.75 0.02 2 638 54 54 LYS HG3 H 0.87 0.02 2 639 54 54 LYS C C 176.5 0.2 1 640 54 54 LYS CA C 53.7 0.2 1 641 54 54 LYS CB C 31.8 0.2 1 642 54 54 LYS CD C 27.2 0.2 1 643 54 54 LYS CE C 42.8 0.2 1 644 54 54 LYS CG C 23.3 0.2 1 645 54 54 LYS N N 119.2 0.2 1 646 55 55 GLY H H 8.04 0.02 1 647 55 55 GLY HA2 H 3.54 0.02 2 648 55 55 GLY HA3 H 4.30 0.02 2 649 55 55 GLY C C 174.5 0.2 1 650 55 55 GLY CA C 44.7 0.2 1 651 55 55 GLY N N 106.6 0.2 1 652 56 56 VAL H H 7.58 0.02 1 653 56 56 VAL HA H 3.63 0.02 1 654 56 56 VAL HB H 1.25 0.02 1 655 56 56 VAL HG1 H 0.60 0.02 1 656 56 56 VAL HG2 H 0.95 0.02 1 657 56 56 VAL C C 174.7 0.2 1 658 56 56 VAL CA C 64.0 0.2 1 659 56 56 VAL CB C 31.6 0.2 1 660 56 56 VAL CG1 C 21.0 0.02 1 661 56 56 VAL CG2 C 25.0 0.02 1 662 56 56 VAL N N 122.0 0.2 1 663 57 57 ASP H H 8.44 0.02 1 664 57 57 ASP HA H 4.50 0.02 1 665 57 57 ASP HB2 H 2.69 0.02 2 666 57 57 ASP HB3 H 2.93 0.02 2 667 57 57 ASP C C 176.9 0.2 1 668 57 57 ASP CA C 52.6 0.2 1 669 57 57 ASP CB C 39.9 0.2 1 670 57 57 ASP N N 124.1 0.2 1 671 58 58 LEU H H 9.72 0.02 1 672 58 58 LEU HA H 4.02 0.02 1 673 58 58 LEU HB2 H 1.08 0.02 2 674 58 58 LEU HB3 H 1.76 0.02 2 675 58 58 LEU HD1 H 0.33 0.02 1 676 58 58 LEU HD2 H 0.54 0.02 1 677 58 58 LEU HG H 1.70 0.02 1 678 58 58 LEU C C 179.4 0.2 1 679 58 58 LEU CA C 56.3 0.2 1 680 58 58 LEU CB C 43.3 0.2 1 681 58 58 LEU CD1 C 27.5 0.02 1 682 58 58 LEU CD2 C 21.5 0.02 1 683 58 58 LEU CG C 26.4 0.2 1 684 58 58 LEU N N 127.8 0.2 1 685 59 59 ASN H H 7.74 0.02 1 686 59 59 ASN HA H 4.34 0.02 1 687 59 59 ASN HB2 H 2.65 0.02 2 688 59 59 ASN HB3 H 3.13 0.02 2 689 59 59 ASN HD21 H 7.74 0.02 1 690 59 59 ASN HD22 H 7.12 0.02 1 691 59 59 ASN C C 176.3 0.2 1 692 59 59 ASN CA C 56.3 0.2 1 693 59 59 ASN CB C 36.4 0.2 1 694 59 59 ASN CG C 175.0 0.2 1 695 59 59 ASN N N 119.5 0.2 1 696 59 59 ASN ND2 N 112.4 0.2 1 697 60 60 ALA H H 7.22 0.02 1 698 60 60 ALA HA H 4.03 0.02 1 699 60 60 ALA HB H 1.31 0.02 1 700 60 60 ALA C C 180.1 0.2 1 701 60 60 ALA CA C 54.3 0.2 1 702 60 60 ALA CB C 18.2 0.2 1 703 60 60 ALA N N 121.4 0.2 1 704 61 61 LEU H H 7.32 0.02 1 705 61 61 LEU HA H 3.84 0.02 1 706 61 61 LEU HB2 H 1.48 0.02 2 707 61 61 LEU HB3 H 1.79 0.02 2 708 61 61 LEU HD1 H 0.59 0.02 1 709 61 61 LEU HD2 H 0.41 0.02 1 710 61 61 LEU HG H 1.06 0.02 1 711 61 61 LEU C C 177.2 0.2 1 712 61 61 LEU CA C 58.5 0.2 1 713 61 61 LEU CB C 42.6 0.2 1 714 61 61 LEU CD1 C 25.0 0.02 1 715 61 61 LEU CD2 C 25.4 0.02 1 716 61 61 LEU CG C 27.2 0.2 1 717 61 61 LEU N N 118.6 0.2 1 718 62 62 PHE H H 8.36 0.02 1 719 62 62 PHE HA H 3.93 0.02 1 720 62 62 PHE HB2 H 2.86 0.02 2 721 62 62 PHE HB3 H 3.06 0.02 2 722 62 62 PHE HD1 H 7.41 0.02 3 723 62 62 PHE HD2 H 7.41 0.02 3 724 62 62 PHE HE1 H 7.05 0.02 3 725 62 62 PHE HE2 H 7.05 0.02 3 726 62 62 PHE HZ H 6.96 0.02 1 727 62 62 PHE C C 178.2 0.2 1 728 62 62 PHE CA C 62.8 0.2 1 729 62 62 PHE CB C 38.5 0.2 1 730 62 62 PHE CD1 C 131.7 0.02 3 731 62 62 PHE CD2 C 131.7 0.02 3 732 62 62 PHE CE1 C 129.9 0.02 3 733 62 62 PHE CE2 C 129.9 0.02 3 734 62 62 PHE CZ C 128.6 0.2 1 735 62 62 PHE N N 114.4 0.2 1 736 63 63 ASP H H 8.68 0.02 1 737 63 63 ASP HA H 4.53 0.02 1 738 63 63 ASP HB2 H 2.56 0.02 2 739 63 63 ASP HB3 H 2.75 0.02 2 740 63 63 ASP C C 178.6 0.2 1 741 63 63 ASP CA C 57.5 0.2 1 742 63 63 ASP CB C 39.6 0.2 1 743 63 63 ASP N N 120.4 0.2 1 744 64 64 ARG H H 7.54 0.02 1 745 64 64 ARG HA H 4.29 0.02 1 746 64 64 ARG HB2 H 1.70 0.02 2 747 64 64 ARG HB3 H 2.00 0.02 2 748 64 64 ARG HD2 H 3.01 0.02 2 749 64 64 ARG HD3 H 3.24 0.02 2 750 64 64 ARG HE H 7.34 0.02 1 751 64 64 ARG HG2 H 1.62 0.02 2 752 64 64 ARG HG3 H 1.82 0.02 2 753 64 64 ARG C C 177.6 0.2 1 754 64 64 ARG CA C 58.3 0.2 1 755 64 64 ARG CB C 30.0 0.2 1 756 64 64 ARG CD C 43.9 0.2 1 757 64 64 ARG CG C 27.7 0.2 1 758 64 64 ARG N N 116.8 0.2 1 759 64 64 ARG NE N 84.1 0.2 1 760 65 65 ILE H H 7.26 0.02 1 761 65 65 ILE HA H 4.13 0.02 1 762 65 65 ILE HB H 1.93 0.02 1 763 65 65 ILE HD1 H 0.33 0.02 1 764 65 65 ILE HG12 H 1.07 0.02 2 765 65 65 ILE HG13 H 1.42 0.02 2 766 65 65 ILE HG2 H 0.75 0.02 1 767 65 65 ILE C C 177.0 0.2 1 768 65 65 ILE CA C 62.6 0.2 1 769 65 65 ILE CB C 38.7 0.2 1 770 65 65 ILE CD1 C 13.8 0.2 1 771 65 65 ILE CG1 C 27.3 0.2 1 772 65 65 ILE CG2 C 17.5 0.2 1 773 65 65 ILE N N 117.0 0.2 1 774 66 66 ILE H H 7.98 0.02 1 775 66 66 ILE HA H 4.00 0.02 1 776 66 66 ILE HB H 1.91 0.02 1 777 66 66 ILE HD1 H 0.92 0.02 1 778 66 66 ILE HG12 H 1.23 0.02 2 779 66 66 ILE HG13 H 1.71 0.02 2 780 66 66 ILE HG2 H 0.94 0.02 1 781 66 66 ILE C C 176.4 0.2 1 782 66 66 ILE CA C 63.1 0.2 1 783 66 66 ILE CB C 38.8 0.2 1 784 66 66 ILE CD1 C 13.8 0.2 1 785 66 66 ILE CG1 C 28.4 0.2 1 786 66 66 ILE CG2 C 17.5 0.2 1 787 66 66 ILE N N 120.7 0.2 1 788 67 67 VAL H H 8.13 0.02 1 789 67 67 VAL HA H 3.98 0.02 1 790 67 67 VAL HB H 2.10 0.02 1 791 67 67 VAL HG1 H 0.93 0.02 1 792 67 67 VAL HG2 H 1.00 0.02 1 793 67 67 VAL C C 177.3 0.2 1 794 67 67 VAL CA C 63.9 0.2 1 795 67 67 VAL CB C 32.5 0.2 1 796 67 67 VAL CG1 C 21.2 0.02 1 797 67 67 VAL CG2 C 21.6 0.02 1 798 67 67 VAL N N 121.6 0.2 1 799 68 68 ASN H H 8.17 0.02 1 800 68 68 ASN HA H 4.68 0.02 1 801 68 68 ASN HB2 H 2.83 0.02 2 802 68 68 ASN HB3 H 2.83 0.02 2 803 68 68 ASN HD21 H 7.82 0.02 1 804 68 68 ASN HD22 H 7.05 0.02 1 805 68 68 ASN CA C 54.2 0.2 1 806 68 68 ASN CB C 39.1 0.2 1 807 68 68 ASN CG C 176.8 0.2 1 808 68 68 ASN N N 120.5 0.2 1 809 68 68 ASN ND2 N 113.2 0.2 1 810 69 69 LYS H H 8.23 0.02 1 811 69 69 LYS HA H 4.26 0.02 1 812 69 69 LYS HB2 H 1.84 0.02 2 813 69 69 LYS HB3 H 1.89 0.02 2 814 69 69 LYS HD2 H 1.68 0.02 2 815 69 69 LYS HD3 H 1.68 0.02 2 816 69 69 LYS HE2 H 2.98 0.02 2 817 69 69 LYS HE3 H 2.98 0.02 2 818 69 69 LYS HG2 H 1.43 0.02 2 819 69 69 LYS HG3 H 1.48 0.02 2 820 69 69 LYS C C 176.9 0.2 1 821 69 69 LYS CA C 57.0 0.2 1 822 69 69 LYS CB C 32.8 0.2 1 823 69 69 LYS CD C 29.0 0.2 1 824 69 69 LYS CE C 42.0 0.2 1 825 69 69 LYS CG C 24.9 0.2 1 826 69 69 LYS N N 121.3 0.2 1 827 70 70 LEU H H 8.15 0.02 1 828 70 70 LEU HA H 4.30 0.02 1 829 70 70 LEU HB2 H 1.54 0.02 2 830 70 70 LEU HB3 H 1.70 0.02 2 831 70 70 LEU HD1 H 0.90 0.02 1 832 70 70 LEU HD2 H 0.85 0.02 1 833 70 70 LEU HG H 1.63 0.02 1 834 70 70 LEU C C 178.9 0.2 1 835 70 70 LEU CA C 55.4 0.2 1 836 70 70 LEU CB C 42.1 0.2 1 837 70 70 LEU CD1 C 24.9 0.02 1 838 70 70 LEU CD2 C 23.4 0.02 1 839 70 70 LEU CG C 26.9 0.2 1 840 70 70 LEU N N 121.9 0.2 1 841 71 71 GLU H H 8.21 0.02 1 842 71 71 GLU HA H 4.18 0.02 1 843 71 71 GLU HB2 H 1.90 0.02 2 844 71 71 GLU HB3 H 1.90 0.02 2 845 71 71 GLU HG2 H 2.15 0.02 2 846 71 71 GLU HG3 H 2.21 0.02 2 847 71 71 GLU C C 176.3 0.2 1 848 71 71 GLU CA C 56.6 0.2 1 849 71 71 GLU CB C 30.2 0.2 1 850 71 71 GLU CG C 36.0 0.2 1 851 71 71 GLU N N 120.9 0.2 1 852 72 72 HIS H H 8.38 0.02 1 853 72 72 HIS HA H 4.60 0.02 1 854 72 72 HIS HB2 H 3.11 0.02 2 855 72 72 HIS HB3 H 3.11 0.02 2 856 72 72 HIS C C 174.6 0.2 1 857 72 72 HIS CA C 55.6 0.2 1 858 72 72 HIS CB C 29.6 0.2 1 859 72 72 HIS N N 119.3 0.2 1 860 73 73 HIS H H 8.41 0.02 1 861 73 73 HIS HA H 4.61 0.02 1 862 73 73 HIS HB2 H 3.08 0.02 2 863 73 73 HIS HB3 H 3.08 0.02 2 864 73 73 HIS C C 173.7 0.2 1 865 73 73 HIS CA C 55.7 0.2 1 866 73 73 HIS CB C 29.6 0.2 1 867 73 73 HIS N N 119.41 0.2 1 868 74 74 HIS H H 8.31 0.02 1 869 74 74 HIS HA H 4.63 0.02 1 870 74 74 HIS HB2 H 3.16 0.02 2 871 74 74 HIS HB3 H 3.16 0.02 2 872 74 74 HIS CA C 57.1 0.2 1 873 74 74 HIS CB C 29.8 0.2 1 874 74 74 HIS N N 125.4 0.2 1 stop_ save_ save_Nnoesy_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H 3 H HN stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 106.561 0.582 8.041 289392 106.719 7.288 8.054 158463 108.019 9.723 10.442 336130 112.014 4.358 8.303 315083 112.139 2.612 8.305 228592 112.170 1.097 7.018 285931 112.230 0.938 7.033 183245 112.444 1.694 8.260 593183 112.753 1.768 7.883 689504 112.805 4.809 7.908 1172685 113.200 4.805 7.818 239173 113.220 4.803 7.052 219129 113.454 2.866 6.947 246688 113.534 4.810 7.471 457774 114.384 7.067 8.365 279625 114.557 8.647 7.866 240560 115.171 7.867 8.645 337873 115.336 2.484 8.158 182721 115.369 8.171 8.577 192393 115.411 0.766 8.156 349945 115.451 3.866 8.147 267481 115.488 2.331 8.151 255229 115.771 3.090 8.277 356395 117.390 2.308 8.215 452897 117.426 2.085 8.221 602064 117.435 4.810 8.229 333743 117.567 2.580 7.947 201164 118.373 1.777 7.825 333690 118.374 0.333 7.834 285352 118.621 3.100 8.568 158275 118.648 4.809 8.570 907055 118.648 2.880 8.572 275424 119.228 4.816 7.087 411114 119.271 4.810 8.374 4238548 119.530 0.913 8.476 625994 119.556 2.939 7.736 242729 119.572 1.266 8.476 207953 119.617 4.812 7.992 767699 119.661 0.924 7.994 177273 119.720 8.179 7.993 343108 120.254 1.847 8.681 417813 120.494 7.285 8.403 141507 120.551 8.865 8.323 192867 121.026 4.797 8.224 1566360 121.099 3.992 8.226 770814 121.296 0.353 8.313 363612 121.355 2.026 8.635 263420 121.363 0.732 8.330 505311 121.402 3.867 7.216 216976 121.766 4.807 8.145 360191 121.856 2.075 8.913 194192 121.937 1.257 8.979 485256 121.970 4.806 8.979 651719 122.619 0.676 8.551 377711 122.629 1.279 7.823 644670 122.640 4.807 7.827 222254 124.001 3.195 8.430 191460 125.400 4.813 9.034 648167 115.310 1.999 7.894 2022564 123.078 4.136 9.079 987640 123.040 4.522 9.082 350687 123.068 1.910 9.084 483258 123.073 2.353 9.083 399918 123.056 2.174 9.081 634860 122.611 4.526 8.748 1791784 122.636 2.220 8.752 496781 122.629 2.332 8.754 381473 122.634 3.758 8.750 559911 122.613 1.778 8.749 990966 122.629 0.451 8.751 341383 122.637 0.809 8.755 373278 122.627 8.348 8.753 547367 122.608 1.409 8.749 1251682 112.949 2.202 8.351 289630 112.858 8.749 8.350 405043 112.915 3.756 8.353 341805 112.934 1.415 8.352 453969 112.864 1.767 8.351 457397 112.939 7.191 8.348 268321 112.926 3.905 8.354 919804 116.609 2.339 7.189 188181 116.599 8.370 7.180 187877 116.548 4.479 7.187 243454 116.597 2.881 7.182 491406 116.585 7.979 7.190 223714 116.576 3.874 7.189 158706 114.314 4.502 7.650 218990 114.373 4.491 7.041 209785 114.353 7.653 7.048 9034554 114.345 7.048 7.651 9511356 114.325 2.881 7.652 1245010 114.339 2.886 7.050 658549 114.341 1.015 7.655 238630 114.325 1.012 7.049 351971 117.611 3.746 7.962 148665 117.573 2.887 7.961 260182 117.607 1.900 7.945 414361 117.597 4.482 7.947 177367 117.627 1.699 7.949 683234 117.609 4.076 7.947 1121974 118.432 0.804 8.137 232152 118.535 1.406 8.134 239574 118.541 3.845 8.135 207916 118.509 4.035 8.133 196772 118.509 1.739 8.137 574280 118.509 1.879 8.140 671127 118.616 2.346 8.149 156127 118.460 3.628 8.135 347883 118.551 1.087 8.136 431365 118.486 2.020 8.141 730252 118.538 0.322 8.142 498909 118.540 0.680 8.138 502288 118.447 7.101 8.132 625577 118.517 7.981 8.134 636465 118.267 3.926 7.104 228795 118.197 4.483 7.087 281254 118.220 8.142 7.095 570669 118.214 3.664 7.096 181758 118.176 1.108 7.097 418924 118.188 1.990 7.094 688307 118.183 0.350 7.108 195670 118.198 0.702 7.089 169216 118.135 4.095 7.091 614330 118.185 1.674 7.095 814473 118.182 2.159 7.093 1037107 118.212 1.302 7.082 225709 118.169 0.817 7.100 166907 118.196 7.938 7.095 652759 117.577 1.314 7.952 208252 117.609 3.445 7.948 932309 117.596 2.212 7.947 2054404 117.593 0.834 7.947 795696 117.608 1.007 7.947 1962937 117.605 7.810 7.949 663127 117.604 7.105 7.945 773824 118.262 3.642 7.815 286493 118.341 7.116 7.821 195914 118.308 7.958 7.827 664224 118.349 3.449 7.825 238616 118.279 2.214 7.823 895231 118.357 0.834 7.828 566340 118.319 0.995 7.824 464127 118.284 4.123 7.820 829287 118.318 2.563 7.830 723775 118.341 2.005 7.827 1782238 118.322 8.325 7.825 681714 118.420 8.542 7.832 160431 121.396 1.324 8.323 326995 121.256 3.413 8.318 430788 121.346 0.953 8.314 438107 121.379 7.828 8.322 983142 121.274 2.529 8.321 288883 121.378 1.989 8.323 1437809 121.340 3.772 8.323 921042 121.391 2.242 8.323 2059388 121.313 8.542 8.321 870320 121.323 1.731 8.321 502563 121.357 4.102 8.323 616394 108.082 2.814 10.435 274666 107.999 3.422 10.441 386251 108.029 10.445 10.440 1315775 108.137 2.239 10.437 252250 108.130 1.332 10.443 184532 118.629 4.064 8.544 332756 118.648 3.441 8.544 454179 118.692 8.315 8.546 906680 118.661 1.193 8.544 746839 118.684 0.886 8.542 994643 118.692 3.754 8.542 1082340 118.674 1.892 8.561 2947562 124.624 3.437 8.476 297367 124.617 3.788 8.478 515349 124.565 0.857 8.475 815193 124.596 4.078 8.476 1709904 124.589 1.989 8.475 3385024 124.589 1.635 8.478 658765 124.589 1.788 8.475 1311721 124.642 3.157 8.478 403338 124.612 7.429 8.476 1212943 124.626 8.298 8.479 481842 109.207 0.849 7.348 177997 109.202 1.631 7.352 425319 109.185 3.151 7.351 1269639 109.184 7.348 7.348 10204496 109.225 1.792 7.346 304385 118.529 8.477 7.431 1139939 118.562 4.057 7.432 1017780 118.544 4.234 7.432 1064132 118.543 0.784 7.431 984706 118.550 1.742 7.432 1807563 118.558 8.267 7.432 1553469 118.541 3.777 7.431 588801 118.532 0.940 7.429 661550 118.540 1.969 7.432 2352845 112.466 3.790 8.262 678420 112.485 8.471 8.258 424799 112.481 7.420 8.261 1655372 112.485 4.236 8.262 743184 112.521 1.967 8.262 588810 112.485 0.823 8.262 396945 112.496 7.306 8.266 1308802 112.494 0.910 8.260 427374 112.477 4.038 8.261 5074847 117.775 3.789 7.307 904294 117.787 1.954 7.315 789414 117.762 0.726 7.307 425687 117.748 8.272 7.309 1386937 117.730 4.026 7.311 1674457 117.730 4.062 7.311 1497013 117.730 4.161 7.310 508967 117.744 4.894 7.311 700559 117.761 1.288 7.310 845541 117.742 0.951 7.312 1462066 117.668 8.638 7.313 336448 117.745 1.702 7.310 2372652 115.175 7.329 8.648 449167 115.142 4.886 8.644 2854052 115.144 1.692 8.644 658609 115.142 0.946 8.645 1140628 115.149 8.645 8.645 11034729 115.119 4.252 8.642 958700 115.134 4.750 8.643 646655 115.143 1.366 8.645 2703309 115.169 3.939 8.644 1112245 125.498 4.250 8.822 2728368 125.490 4.737 8.822 1541180 125.472 3.694 8.821 933201 125.464 8.283 8.820 1484960 125.460 1.854 8.820 285972 125.453 0.561 8.820 178541 125.485 1.328 8.821 3012938 125.450 1.716 8.820 412199 125.461 7.850 8.823 347167 115.732 4.252 8.276 592349 115.722 4.744 8.279 1032894 115.737 8.824 8.279 1225134 115.795 3.684 8.275 1092646 115.744 3.752 8.276 1576972 115.745 1.683 8.279 2705346 115.752 1.849 8.280 2406842 115.718 3.926 8.282 206623 115.745 1.324 8.278 2571894 115.729 7.859 8.279 1337822 114.576 4.743 7.865 759452 114.561 1.343 7.865 981360 114.573 8.817 7.864 333276 114.571 8.281 7.865 1440569 114.543 3.732 7.865 652679 114.573 1.684 7.866 1873823 114.564 1.843 7.866 967326 114.565 4.216 7.866 1727193 114.591 5.703 7.869 410658 114.561 3.933 7.865 2944658 114.577 1.023 7.864 329767 122.630 3.700 7.826 595984 122.633 4.217 7.827 563977 122.618 3.934 7.824 1384037 122.621 3.287 7.826 1093502 122.620 1.736 7.825 2220734 122.616 0.352 7.823 830371 122.625 1.038 7.825 2346063 122.651 8.223 7.827 1409500 122.630 0.572 7.822 461300 121.164 3.271 8.217 501329 121.161 0.352 8.219 886672 121.119 3.519 8.217 1082417 121.138 1.256 8.216 3197830 121.162 0.584 8.220 986214 121.166 3.720 8.222 892248 121.122 7.864 8.217 2797732 121.036 1.738 8.217 2721136 115.327 3.723 7.897 391680 115.328 4.211 7.898 657015 115.341 8.212 7.896 1747100 115.315 3.515 7.897 381516 115.337 1.251 7.896 1908432 115.341 4.001 7.896 1981994 115.322 2.144 7.896 2915008 115.322 2.250 7.894 1155860 115.322 2.482 7.896 1683905 115.333 1.753 7.897 265880 120.141 4.209 7.951 302926 120.169 3.292 7.948 496727 120.230 1.276 7.945 291472 120.141 4.009 7.952 1569289 120.162 2.517 7.953 786881 120.116 4.091 7.950 1826232 120.141 2.331 7.947 707564 120.132 8.155 7.949 1897324 120.220 1.762 7.945 393423 120.148 2.118 7.949 4171714 115.400 3.287 8.150 294655 115.490 0.371 8.148 240435 115.439 1.049 8.149 224398 115.479 3.520 8.161 398412 115.522 1.254 8.160 318203 115.432 2.072 8.153 2033982 115.433 1.767 8.152 1670497 115.433 1.920 8.152 2237018 115.448 1.612 8.161 488741 115.419 4.085 8.152 1619870 115.429 7.936 8.152 3576283 108.915 3.524 7.940 305921 108.919 1.227 7.939 286696 108.951 8.152 7.941 2000388 108.995 4.081 7.944 1614831 108.973 1.761 7.940 746893 108.965 1.937 7.942 728566 108.952 2.059 7.941 503308 108.995 3.874 7.944 3143307 108.962 0.767 7.940 546678 108.956 3.991 7.945 3233384 112.697 3.518 7.885 631603 112.751 1.603 7.884 316413 112.746 3.969 7.885 1236005 112.713 4.771 7.884 759153 112.716 0.464 7.882 708436 112.727 0.762 7.883 2252238 112.707 8.570 7.883 271344 112.723 1.242 7.884 1722336 112.742 1.971 7.896 878857 115.400 4.798 8.572 2722345 115.410 1.979 8.572 2806556 115.422 0.460 8.572 546501 115.387 1.236 8.573 560999 115.413 4.552 8.571 1066849 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4.600 8.375 826852 119.275 3.085 8.374 876987 119.454 4.592 8.425 203001 119.454 3.069 8.425 285560 125.406 3.163 8.306 784400 125.383 4.622 8.307 2041938 ; save_ save_Cnoesy_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 13.389 7.637 0.471 10172774 13.399 2.171 0.820 6971217 13.401 3.524 0.477 6663734 13.412 1.244 0.474 48662636 13.412 8.016 0.445 764330 13.417 1.924 0.476 38064420 13.421 0.906 0.476 38110960 13.424 2.313 0.469 11123277 13.430 1.595 0.472 24128794 13.434 1.098 0.475 28209432 13.438 3.760 0.473 14518375 13.459 4.055 0.818 6017834 13.473 2.914 0.816 23353600 13.498 1.478 0.817 20754560 13.503 3.448 0.812 18086222 13.516 1.707 0.817 82229112 13.532 8.517 0.816 15430403 13.536 1.917 0.817 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4.030 1.347 11771752 19.212 1.589 1.355 18420048 19.234 1.114 1.350 50479420 19.265 4.849 1.350 44373192 19.267 1.932 1.351 10450082 19.272 3.522 1.346 19046248 19.275 0.843 1.351 16563500 20.660 4.094 0.836 17420974 20.677 0.999 0.838 173546048 20.678 7.875 0.837 11909723 20.680 3.155 0.838 11611720 20.691 2.020 0.836 18990390 20.702 3.447 0.837 49894632 20.708 2.207 0.837 74672496 20.718 7.355 0.837 5050102 20.759 1.797 0.836 13294175 20.778 2.247 0.717 9062280 20.792 1.696 0.713 53263144 20.793 6.518 0.715 10849042 20.800 3.746 0.713 17385706 20.806 0.346 0.713 79485496 20.808 3.624 0.714 58189600 20.808 7.201 0.714 25525380 20.836 0.959 0.714 89211736 20.848 1.988 0.712 20397522 20.885 8.902 0.720 5730354 20.897 8.291 0.713 4967070 20.925 3.771 0.983 6708862 20.967 2.618 0.985 8781041 20.969 7.482 0.984 14598426 20.981 3.533 0.988 14547661 20.993 1.946 0.981 27118342 20.999 2.257 0.982 80954152 21.015 4.027 0.980 24593470 21.020 1.341 0.981 25123680 21.028 7.574 0.615 9202579 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22.550 1.963 0.936 16841122 22.631 8.647 0.940 23069260 22.633 7.446 0.821 18369460 22.642 4.235 0.819 122189656 22.645 1.288 0.939 49924320 22.647 1.622 0.820 61118248 22.649 1.749 0.820 110147520 22.650 1.975 0.819 45372636 22.662 7.296 0.940 21779890 22.662 4.884 0.938 79412328 22.668 1.686 0.939 97393216 22.757 3.068 1.095 8391973 22.794 7.617 1.102 9876139 22.826 3.671 1.098 58136268 22.842 1.614 1.101 30052742 22.848 8.855 1.099 50770732 22.863 0.471 1.100 24314090 22.871 7.054 1.101 10574946 22.872 2.164 1.099 111051160 22.876 4.670 1.098 11178056 22.900 8.573 1.105 10137770 22.931 0.698 1.102 120884392 22.963 2.030 1.008 16924754 22.966 2.209 1.010 81273624 22.967 3.448 1.009 74509224 22.971 4.070 1.011 38461932 22.976 7.936 1.012 48064104 22.981 4.033 1.106 48795408 22.986 2.860 1.009 6797166 23.004 7.069 1.008 8058452 23.008 1.318 0.241 48289436 23.010 7.667 1.011 7572162 23.011 3.754 0.243 28493048 23.016 2.087 0.245 9959718 23.027 0.580 0.242 55950448 23.031 1.765 0.242 8163376 23.051 1.043 0.238 20138008 23.056 6.517 0.249 6643856 23.071 1.898 0.244 11470445 23.119 2.262 1.104 54734496 23.213 1.725 0.767 8319278 23.264 1.359 0.759 9947184 23.333 1.096 0.471 12179125 23.399 3.769 0.470 10161438 23.405 1.374 0.866 16338540 23.427 1.425 0.471 25091158 23.433 1.789 0.466 13120329 23.436 0.828 0.477 37538920 23.471 1.646 0.859 101093224 23.473 4.310 0.859 73584264 24.394 7.488 1.064 11130644 24.396 3.995 1.061 6871518 24.427 2.294 1.059 46345696 24.465 1.916 1.053 26671552 24.466 3.530 0.798 5061780 24.470 3.522 1.238 6906759 24.496 3.515 1.057 11201104 24.510 7.881 0.791 9081681 24.527 3.743 1.053 31185754 24.547 0.464 0.792 15761808 24.557 1.287 1.047 61883540 24.561 0.779 1.247 26720316 24.563 0.352 1.043 73079696 24.566 1.738 1.043 68768936 24.567 7.876 1.261 11810053 24.569 8.226 1.040 8023684 24.573 7.836 1.043 42428984 24.574 1.041 0.802 15406170 24.575 1.241 0.789 28361362 24.576 3.297 1.042 49165000 24.580 2.824 1.042 13050846 24.600 7.204 1.042 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5481850 25.964 1.109 0.700 44407772 25.968 0.346 0.699 48150112 25.974 0.960 1.676 64221728 25.983 0.334 1.807 7368598 25.997 2.708 0.989 4272536 26.020 7.285 0.980 16259353 26.026 0.687 1.815 14520776 26.028 1.281 0.978 26359060 26.044 1.686 0.979 66895008 26.101 4.859 0.974 6753890 26.106 1.970 0.977 16786822 26.109 0.727 0.979 44317440 26.135 1.058 0.589 27917182 26.137 2.265 0.979 5473776 26.152 7.843 0.587 6297528 26.156 1.746 0.586 25938924 26.165 1.887 0.587 24262064 26.177 8.228 0.583 13999720 26.178 3.980 2.896 34176492 26.178 3.877 2.899 23978242 26.181 0.241 0.583 58338132 26.194 3.701 0.586 34462372 26.199 1.317 0.586 78770896 26.202 8.230 2.901 46884008 26.216 3.759 0.974 9097046 26.224 1.100 0.827 35617288 26.234 3.648 0.712 7593852 26.253 7.490 2.908 3470901 26.281 0.474 0.828 23712684 26.298 1.758 0.824 17432694 26.360 1.419 0.829 26753386 26.368 3.777 0.826 5127901 26.385 1.082 1.718 7032502 26.386 9.735 1.715 5268476 26.405 1.978 0.718 37038200 26.413 3.168 1.782 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2.137 3.670 29200428 66.891 0.919 3.672 25633292 66.928 7.626 3.675 7740972 70.433 8.288 4.724 8148744 70.457 8.822 4.734 10476793 70.514 1.377 4.734 22619042 70.548 4.260 4.736 17201448 71.052 4.102 4.107 355185344 71.059 4.576 4.108 30928252 71.066 1.156 4.108 67515624 71.066 1.156 4.108 67515624 71.081 8.798 4.105 15233983 71.106 7.918 4.104 8938687 w1 w2 w3 Data Height 117.768 2.717 6.520 207616 117.775 2.118 6.522 432769 117.775 2.118 6.522 432769 117.822 0.696 6.521 612032 117.828 1.707 6.521 264763 117.839 7.106 6.521 2206006 117.844 6.521 6.521 10579690 117.845 0.344 6.522 858568 117.857 1.016 6.520 396122 117.895 1.066 6.522 405206 117.902 9.717 6.522 401769 128.637 0.972 6.960 264394 128.690 0.262 6.963 127570 129.838 1.728 7.055 213231 129.910 7.417 7.057 533272 129.934 0.235 7.052 287472 129.953 1.004 7.056 270063 129.964 1.114 7.056 318688 129.979 0.519 7.053 146594 129.991 7.298 7.310 1803832 130.006 0.992 7.310 270722 130.015 0.355 7.056 253327 130.225 1.726 7.053 191710 131.551 2.080 7.209 270691 131.553 0.347 7.202 243518 131.573 1.000 7.208 425723 131.584 3.716 7.210 171455 131.608 3.730 7.107 155822 131.626 1.099 7.410 223109 131.638 8.364 7.411 281869 131.639 2.075 7.099 165311 131.657 1.625 7.099 220532 131.657 3.059 7.415 257622 131.666 0.715 7.207 361952 131.668 0.341 7.101 358453 131.678 6.519 7.104 1902814 131.683 0.992 7.105 561892 131.685 0.680 7.102 717945 131.687 2.932 7.104 207140 131.691 5.015 7.113 145971 131.694 3.428 7.105 307387 131.694 2.859 7.413 290623 131.695 1.699 7.218 258248 131.704 0.341 7.413 502163 131.706 3.935 7.416 354626 131.716 1.748 7.416 469517 131.731 7.057 7.414 824099 131.747 3.391 7.212 173639 ; save_ save_d2o_Cnoesy_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '4D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 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