data_16186 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of PSPTO_3016 from Pseudomonas syringae. Northeast Structural Genomics Consortium target PsR293. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feldmann Erik A. . 2 Ramelot Theresa A. . 3 Zhao Li . . 4 Hamilton Keith . . 5 Ciccosanti Colleen . . 6 Xiao Rong . . 7 Nair Rajesh . . 8 Everett John K. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 16186 _BMRB_flat_file_name bmr16186.str _Entry_type new _Submission_date 2009-02-24 _Accession_date 2009-02-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 884 '13C chemical shifts' 561 '15N chemical shifts' 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-05 original author . stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of PSPTO_3016 from Pseudomonas syringae. Northeast Structural Genomics Consortium target PsR293.' _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 Feldmann Erik A. . 2 Ramelot Theresa A. . 3 Zhao Li . . 4 Hamilton Keith . . 5 Ciccosanti Colleen . . 6 Xiao Rong . . 7 Nair Rajesh . . 8 Everett John K. . 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 . save_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 14802 _Mol_thiol_state 'not present' _Details . _Residue_count 125 _Mol_residue_sequence ; MNRQQFIDYAQKKYDTKPDH PWEKFPDYAVFRHSDNDKWY ALLMDIPAEKIGINGDKRVD VIDLKVQPELVGSLRKKPGI YPAYHMNKEHWITVLLNGPL GAKEIHSLIEDSFQLTRLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ARG 4 GLN 5 GLN 6 PHE 7 ILE 8 ASP 9 TYR 10 ALA 11 GLN 12 LYS 13 LYS 14 TYR 15 ASP 16 THR 17 LYS 18 PRO 19 ASP 20 HIS 21 PRO 22 TRP 23 GLU 24 LYS 25 PHE 26 PRO 27 ASP 28 TYR 29 ALA 30 VAL 31 PHE 32 ARG 33 HIS 34 SER 35 ASP 36 ASN 37 ASP 38 LYS 39 TRP 40 TYR 41 ALA 42 LEU 43 LEU 44 MET 45 ASP 46 ILE 47 PRO 48 ALA 49 GLU 50 LYS 51 ILE 52 GLY 53 ILE 54 ASN 55 GLY 56 ASP 57 LYS 58 ARG 59 VAL 60 ASP 61 VAL 62 ILE 63 ASP 64 LEU 65 LYS 66 VAL 67 GLN 68 PRO 69 GLU 70 LEU 71 VAL 72 GLY 73 SER 74 LEU 75 ARG 76 LYS 77 LYS 78 PRO 79 GLY 80 ILE 81 TYR 82 PRO 83 ALA 84 TYR 85 HIS 86 MET 87 ASN 88 LYS 89 GLU 90 HIS 91 TRP 92 ILE 93 THR 94 VAL 95 LEU 96 LEU 97 ASN 98 GLY 99 PRO 100 LEU 101 GLY 102 ALA 103 LYS 104 GLU 105 ILE 106 HIS 107 SER 108 LEU 109 ILE 110 GLU 111 ASP 112 SER 113 PHE 114 GLN 115 LEU 116 THR 117 ARG 118 LEU 119 GLU 120 HIS 121 HIS 122 HIS 123 HIS 124 HIS 125 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 SWS Q880Y4 PSPTO_3016 . . . . . stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'Pseudomonas syringae' 317 Bacteria . Pseudomonas syringae PSPTO_3016 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21(DE3)pMGK pET21-23C stop_ save_ save_NC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM '[U-100% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM '[U-5% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 $entity 1.0 mM '[U-100% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2008 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 2.1.3 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 solution' 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_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'cold probe' save_ save_spectrometer_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ 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-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_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_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample save_ save_4D_CC_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_H(C)CH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $NC_sample save_ save_3D_(H)CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_C(CO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_sample save_ save_3D_H(C)CH_COSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH COSY' _Sample_label $NC_sample save_ save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 4.5 0.1 pH pressure 1 . atm 'ionic strength' 0.1 0.01 M stop_ save_ 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 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . 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 _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 4.21 0.02 1 2 1 1 MET HB2 H 2.12 0.02 2 3 1 1 MET HB3 H 2.00 0.02 2 4 1 1 MET HE H 1.88 0.02 1 5 1 1 MET HG2 H 2.79 0.02 2 6 1 1 MET HG3 H 2.54 0.02 2 7 1 1 MET C C 171.2 0.2 1 8 1 1 MET CA C 55.0 0.2 1 9 1 1 MET CB C 34.6 0.2 1 10 1 1 MET CE C 16.8 0.2 1 11 1 1 MET CG C 31.2 0.2 1 12 2 2 ASN H H 8.50 0.02 1 13 2 2 ASN HA H 4.99 0.02 1 14 2 2 ASN HB2 H 3.33 0.02 2 15 2 2 ASN HB3 H 2.92 0.02 2 16 2 2 ASN HD21 H 7.46 0.02 1 17 2 2 ASN HD22 H 6.94 0.02 1 18 2 2 ASN C C 175.6 0.2 1 19 2 2 ASN CA C 51.0 0.2 1 20 2 2 ASN CB C 40.0 0.2 1 21 2 2 ASN CG C 175.4 0.2 1 22 2 2 ASN N N 122.0 0.2 1 23 2 2 ASN ND2 N 111.1 0.2 1 24 3 3 ARG H H 8.95 0.02 1 25 3 3 ARG HA H 3.85 0.02 1 26 3 3 ARG HB2 H 1.89 0.02 2 27 3 3 ARG HB3 H 1.80 0.02 2 28 3 3 ARG HD2 H 3.26 0.02 2 29 3 3 ARG HD3 H 3.26 0.02 2 30 3 3 ARG HE H 7.65 0.02 1 31 3 3 ARG HG2 H 1.63 0.02 2 32 3 3 ARG HG3 H 1.65 0.02 2 33 3 3 ARG C C 175.6 0.2 1 34 3 3 ARG CA C 60.4 0.2 1 35 3 3 ARG CB C 30.9 0.2 1 36 3 3 ARG CD C 43.7 0.2 1 37 3 3 ARG CG C 27.0 0.2 1 38 3 3 ARG CZ C 159.8 0.2 1 39 3 3 ARG N N 117.6 0.2 1 40 3 3 ARG NE N 84.7 0.2 1 41 4 4 GLN H H 8.37 0.02 1 42 4 4 GLN HA H 3.90 0.02 1 43 4 4 GLN HB2 H 2.10 0.02 2 44 4 4 GLN HB3 H 2.00 0.02 2 45 4 4 GLN HE21 H 7.85 0.02 1 46 4 4 GLN HE22 H 6.92 0.02 1 47 4 4 GLN HG2 H 2.43 0.02 2 48 4 4 GLN HG3 H 2.43 0.02 2 49 4 4 GLN C C 178.3 0.2 1 50 4 4 GLN CA C 58.9 0.2 1 51 4 4 GLN CB C 28.2 0.2 1 52 4 4 GLN CD C 180.4 0.2 1 53 4 4 GLN CG C 33.7 0.2 1 54 4 4 GLN N N 120.7 0.2 1 55 4 4 GLN NE2 N 115.3 0.2 1 56 5 5 GLN H H 8.67 0.02 1 57 5 5 GLN HA H 4.19 0.02 1 58 5 5 GLN HB2 H 2.31 0.02 2 59 5 5 GLN HB3 H 1.96 0.02 2 60 5 5 GLN HE21 H 7.56 0.02 1 61 5 5 GLN HE22 H 6.82 0.02 1 62 5 5 GLN HG2 H 2.76 0.02 2 63 5 5 GLN HG3 H 2.50 0.02 2 64 5 5 GLN C C 180.0 0.2 1 65 5 5 GLN CA C 58.5 0.2 1 66 5 5 GLN CB C 28.9 0.2 1 67 5 5 GLN CD C 180.5 0.2 1 68 5 5 GLN CG C 34.3 0.2 1 69 5 5 GLN N N 117.7 0.2 1 70 5 5 GLN NE2 N 111.5 0.2 1 71 6 6 PHE H H 8.27 0.02 1 72 6 6 PHE HA H 4.13 0.02 1 73 6 6 PHE HB2 H 3.19 0.02 2 74 6 6 PHE HB3 H 3.08 0.02 2 75 6 6 PHE HD1 H 6.93 0.02 3 76 6 6 PHE HD2 H 6.93 0.02 3 77 6 6 PHE HE1 H 6.43 0.02 3 78 6 6 PHE HE2 H 6.43 0.02 3 79 6 6 PHE HZ H 6.33 0.02 1 80 6 6 PHE C C 175.5 0.2 1 81 6 6 PHE CA C 62.7 0.2 1 82 6 6 PHE CB C 39.0 0.2 1 83 6 6 PHE CD1 C 131.3 0.02 3 84 6 6 PHE CD2 C 131.3 0.02 3 85 6 6 PHE CE1 C 130.9 0.02 3 86 6 6 PHE CE2 C 130.9 0.02 3 87 6 6 PHE CZ C 127.7 0.2 1 88 6 6 PHE N N 121.2 0.2 1 89 7 7 ILE H H 8.39 0.02 1 90 7 7 ILE HA H 3.28 0.02 1 91 7 7 ILE HB H 1.99 0.02 1 92 7 7 ILE HD1 H 0.94 0.02 1 93 7 7 ILE HG12 H 1.06 0.02 2 94 7 7 ILE HG13 H 2.13 0.02 2 95 7 7 ILE HG2 H 1.05 0.02 1 96 7 7 ILE C C 178.9 0.2 1 97 7 7 ILE CA C 66.4 0.2 1 98 7 7 ILE CB C 38.5 0.2 1 99 7 7 ILE CD1 C 13.9 0.2 1 100 7 7 ILE CG1 C 31.3 0.2 1 101 7 7 ILE CG2 C 17.2 0.2 1 102 7 7 ILE N N 121.0 0.2 1 103 8 8 ASP H H 8.71 0.02 1 104 8 8 ASP HA H 4.37 0.02 1 105 8 8 ASP HB2 H 2.74 0.02 2 106 8 8 ASP HB3 H 2.64 0.02 2 107 8 8 ASP C C 178.0 0.2 1 108 8 8 ASP CA C 57.3 0.2 1 109 8 8 ASP CB C 40.6 0.2 1 110 8 8 ASP N N 119.8 0.2 1 111 9 9 TYR H H 8.06 0.02 1 112 9 9 TYR HA H 4.00 0.02 1 113 9 9 TYR HB2 H 3.18 0.02 2 114 9 9 TYR HB3 H 2.86 0.02 2 115 9 9 TYR HD1 H 6.71 0.02 3 116 9 9 TYR HD2 H 6.71 0.02 3 117 9 9 TYR HE1 H 6.39 0.02 3 118 9 9 TYR HE2 H 6.39 0.02 3 119 9 9 TYR C C 176.5 0.2 1 120 9 9 TYR CA C 61.7 0.2 1 121 9 9 TYR CB C 38.6 0.2 1 122 9 9 TYR CD1 C 132.2 0.02 3 123 9 9 TYR CD2 C 132.2 0.02 3 124 9 9 TYR CE1 C 116.7 0.02 3 125 9 9 TYR CE2 C 116.7 0.02 3 126 9 9 TYR N N 121.6 0.2 1 127 10 10 ALA H H 8.34 0.02 1 128 10 10 ALA HA H 3.73 0.02 1 129 10 10 ALA HB H 1.02 0.02 1 130 10 10 ALA C C 180.2 0.2 1 131 10 10 ALA CA C 55.2 0.2 1 132 10 10 ALA CB C 17.3 0.2 1 133 10 10 ALA N N 120.7 0.2 1 134 11 11 GLN H H 7.83 0.02 1 135 11 11 GLN HA H 4.13 0.02 1 136 11 11 GLN HB2 H 2.31 0.02 2 137 11 11 GLN HB3 H 2.18 0.02 2 138 11 11 GLN HE21 H 7.27 0.02 1 139 11 11 GLN HE22 H 6.75 0.02 1 140 11 11 GLN HG2 H 2.35 0.02 2 141 11 11 GLN HG3 H 2.35 0.02 2 142 11 11 GLN C C 178.3 0.2 1 143 11 11 GLN CA C 59.2 0.2 1 144 11 11 GLN CB C 28.6 0.2 1 145 11 11 GLN CD C 179.7 0.2 1 146 11 11 GLN CG C 34.3 0.2 1 147 11 11 GLN N N 116.6 0.2 1 148 11 11 GLN NE2 N 111.7 0.2 1 149 12 12 LYS H H 8.04 0.02 1 150 12 12 LYS HA H 3.89 0.02 1 151 12 12 LYS HB2 H 1.72 0.02 2 152 12 12 LYS HB3 H 1.62 0.02 2 153 12 12 LYS HD2 H 1.62 0.02 2 154 12 12 LYS HD3 H 1.63 0.02 2 155 12 12 LYS HE2 H 2.92 0.02 2 156 12 12 LYS HE3 H 2.92 0.02 2 157 12 12 LYS HG2 H 1.36 0.02 2 158 12 12 LYS HG3 H 1.36 0.02 2 159 12 12 LYS C C 178.2 0.2 1 160 12 12 LYS CA C 58.8 0.2 1 161 12 12 LYS CB C 32.7 0.2 1 162 12 12 LYS CD C 29.1 0.2 1 163 12 12 LYS CE C 42.3 0.2 1 164 12 12 LYS CG C 25.1 0.2 1 165 12 12 LYS N N 119.3 0.2 1 166 13 13 LYS H H 8.44 0.02 1 167 13 13 LYS HA H 3.61 0.02 1 168 13 13 LYS HB2 H 0.43 0.02 2 169 13 13 LYS HB3 H 0.32 0.02 2 170 13 13 LYS HD2 H 1.07 0.02 2 171 13 13 LYS HD3 H 0.90 0.02 2 172 13 13 LYS HE2 H 2.47 0.02 2 173 13 13 LYS HE3 H 2.58 0.02 2 174 13 13 LYS HG2 H 0.09 0.02 2 175 13 13 LYS HG3 H -0.31 0.02 2 176 13 13 LYS C C 177.6 0.2 1 177 13 13 LYS CA C 56.9 0.2 1 178 13 13 LYS CB C 32.00 0.2 1 179 13 13 LYS CD C 27.9 0.2 1 180 13 13 LYS CE C 42.1 0.2 1 181 13 13 LYS CG C 23.6 0.2 1 182 13 13 LYS N N 117.7 0.2 1 183 14 14 TYR H H 6.78 0.02 1 184 14 14 TYR HA H 4.53 0.02 1 185 14 14 TYR HB2 H 3.07 0.02 2 186 14 14 TYR HB3 H 2.82 0.02 2 187 14 14 TYR HD1 H 6.19 0.02 3 188 14 14 TYR HD2 H 6.19 0.02 3 189 14 14 TYR HE1 H 6.03 0.02 3 190 14 14 TYR HE2 H 6.03 0.02 3 191 14 14 TYR C C 175.8 0.2 1 192 14 14 TYR CA C 56.6 0.2 1 193 14 14 TYR CB C 39.5 0.2 1 194 14 14 TYR CD1 C 132.4 0.02 3 195 14 14 TYR CD2 C 132.4 0.02 3 196 14 14 TYR CE1 C 116.0 0.02 3 197 14 14 TYR CE2 C 116.0 0.02 3 198 14 14 TYR N N 113.1 0.2 1 199 15 15 ASP H H 7.62 0.02 1 200 15 15 ASP HA H 4.81 0.02 1 201 15 15 ASP HB2 H 3.20 0.02 2 202 15 15 ASP HB3 H 2.56 0.02 2 203 15 15 ASP C C 175.2 0.2 1 204 15 15 ASP CA C 55.1 0.2 1 205 15 15 ASP CB C 39.3 0.2 1 206 15 15 ASP N N 119.6 0.2 1 207 16 16 THR H H 7.56 0.02 1 208 16 16 THR HA H 4.65 0.02 1 209 16 16 THR HB H 3.91 0.02 1 210 16 16 THR HG1 H 6.25 0.02 1 211 16 16 THR HG2 H 1.48 0.02 1 212 16 16 THR C C 173.2 0.2 1 213 16 16 THR CA C 61.5 0.2 1 214 16 16 THR CB C 71.0 0.2 1 215 16 16 THR CG2 C 23.8 0.2 1 216 16 16 THR N N 113.1 0.2 1 217 17 17 LYS H H 8.83 0.02 1 218 17 17 LYS HA H 4.69 0.02 1 219 17 17 LYS HB2 H 1.66 0.02 2 220 17 17 LYS HB3 H 1.77 0.02 2 221 17 17 LYS HD2 H 1.47 0.02 2 222 17 17 LYS HD3 H 1.47 0.02 2 223 17 17 LYS HE2 H 2.85 0.02 2 224 17 17 LYS HE3 H 2.85 0.02 2 225 17 17 LYS C C 173.2 0.2 1 226 17 17 LYS CA C 53.6 0.2 1 227 17 17 LYS CB C 32.8 0.2 1 228 17 17 LYS CD C 28.8 0.2 1 229 17 17 LYS CE C 42.1 0.2 1 230 17 17 LYS CG C 24.6 0.2 1 231 17 17 LYS N N 127.2 0.2 1 232 18 18 PRO HA H 3.54 0.02 1 233 18 18 PRO HB2 H 1.08 0.02 2 234 18 18 PRO HB3 H 1.08 0.02 2 235 18 18 PRO HD2 H 3.69 0.02 2 236 18 18 PRO HD3 H 3.62 0.02 2 237 18 18 PRO HG2 H 1.99 0.02 2 238 18 18 PRO HG3 H 1.99 0.02 2 239 18 18 PRO C C 175.8 0.2 1 240 18 18 PRO CA C 62.0 0.2 1 241 18 18 PRO CB C 32.2 0.2 1 242 18 18 PRO CD C 50.0 0.2 1 243 18 18 PRO CG C 27.1 0.2 1 244 19 19 ASP H H 8.31 0.02 1 245 19 19 ASP HA H 4.74 0.02 1 246 19 19 ASP HB2 H 2.24 0.02 2 247 19 19 ASP HB3 H 2.24 0.02 2 248 19 19 ASP C C 175.1 0.2 1 249 19 19 ASP CA C 52.3 0.2 1 250 19 19 ASP CB C 43.7 0.2 1 251 19 19 ASP N N 120.3 0.2 1 252 20 20 HIS H H 8.62 0.02 1 253 20 20 HIS HA H 5.17 0.02 1 254 20 20 HIS HB2 H 3.09 0.02 2 255 20 20 HIS HB3 H 3.38 0.02 2 256 20 20 HIS CA C 53.2 0.2 1 257 20 20 HIS CB C 28.8 0.2 1 258 20 20 HIS N N 118.8 0.2 1 259 21 21 PRO HA H 4.19 0.02 1 260 21 21 PRO HB2 H 1.78 0.02 2 261 21 21 PRO HB3 H 0.73 0.02 2 262 21 21 PRO HD2 H 3.07 0.02 2 263 21 21 PRO HD3 H 2.93 0.02 2 264 21 21 PRO HG2 H 0.30 0.02 2 265 21 21 PRO HG3 H 0.93 0.02 2 266 21 21 PRO C C 176.6 0.2 1 267 21 21 PRO CA C 63.9 0.2 1 268 21 21 PRO CB C 32.1 0.2 1 269 21 21 PRO CD C 49.5 0.2 1 270 21 21 PRO CG C 25.5 0.2 1 271 22 22 TRP H H 8.34 0.02 1 272 22 22 TRP HA H 5.00 0.02 1 273 22 22 TRP HB2 H 3.28 0.02 2 274 22 22 TRP HB3 H 3.39 0.02 2 275 22 22 TRP HD1 H 7.39 0.02 1 276 22 22 TRP HE1 H 10.31 0.02 1 277 22 22 TRP HE3 H 7.85 0.02 1 278 22 22 TRP HH2 H 6.90 0.02 1 279 22 22 TRP HZ2 H 7.62 0.02 1 280 22 22 TRP HZ3 H 6.66 0.02 1 281 22 22 TRP C C 174.2 0.2 1 282 22 22 TRP CA C 57.1 0.2 1 283 22 22 TRP CB C 29.4 0.2 1 284 22 22 TRP CD1 C 126.3 0.2 1 285 22 22 TRP CE3 C 120.9 0.2 1 286 22 22 TRP CH2 C 124.7 0.2 1 287 22 22 TRP CZ2 C 114.5 0.2 1 288 22 22 TRP CZ3 C 120.9 0.2 1 289 22 22 TRP N N 118.7 0.2 1 290 22 22 TRP NE1 N 130.2 0.2 1 291 23 23 GLU H H 9.03 0.02 1 292 23 23 GLU HA H 4.00 0.02 1 293 23 23 GLU HB2 H 2.00 0.02 2 294 23 23 GLU HB3 H 2.06 0.02 2 295 23 23 GLU HG2 H 2.33 0.02 2 296 23 23 GLU HG3 H 2.27 0.02 2 297 23 23 GLU C C 177.9 0.2 1 298 23 23 GLU CA C 59.1 0.2 1 299 23 23 GLU CB C 29.2 0.2 1 300 23 23 GLU CG C 35.4 0.2 1 301 23 23 GLU N N 128.4 0.2 1 302 24 24 LYS H H 8.50 0.02 1 303 24 24 LYS HA H 3.89 0.02 1 304 24 24 LYS HB2 H 1.43 0.02 2 305 24 24 LYS HB3 H 1.24 0.02 2 306 24 24 LYS HD2 H 1.47 0.02 2 307 24 24 LYS HD3 H 1.47 0.02 2 308 24 24 LYS HE2 H 2.84 0.02 2 309 24 24 LYS HE3 H 2.84 0.02 2 310 24 24 LYS HG2 H 1.17 0.02 2 311 24 24 LYS HG3 H 1.00 0.02 2 312 24 24 LYS C C 175.3 0.2 1 313 24 24 LYS CA C 57.1 0.2 1 314 24 24 LYS CB C 32.3 0.2 1 315 24 24 LYS CD C 25.3 0.2 1 316 24 24 LYS CE C 42.2 0.2 1 317 24 24 LYS CG C 25.1 0.2 1 318 24 24 LYS N N 115.1 0.2 1 319 25 25 PHE H H 7.01 0.02 1 320 25 25 PHE HA H 4.74 0.02 1 321 25 25 PHE HB2 H 2.21 0.02 2 322 25 25 PHE HB3 H 1.79 0.02 2 323 25 25 PHE HD1 H 6.61 0.02 3 324 25 25 PHE HD2 H 6.61 0.02 3 325 25 25 PHE HE1 H 7.06 0.02 3 326 25 25 PHE HE2 H 7.06 0.02 3 327 25 25 PHE HZ H 7.07 0.02 1 328 25 25 PHE C C 175.3 0.2 1 329 25 25 PHE CA C 54.3 0.2 1 330 25 25 PHE CB C 39.2 0.2 1 331 25 25 PHE CD1 C 132.1 0.02 3 332 25 25 PHE CD2 C 132.1 0.02 3 333 25 25 PHE CE1 C 130.4 0.02 3 334 25 25 PHE CE2 C 130.4 0.02 3 335 25 25 PHE CZ C 128.7 0.2 1 336 25 25 PHE N N 115.1 0.2 1 337 26 26 PRO HA H 4.38 0.02 1 338 26 26 PRO HB2 H 2.25 0.02 2 339 26 26 PRO HB3 H 1.88 0.02 2 340 26 26 PRO HD2 H 3.26 0.02 2 341 26 26 PRO HD3 H 3.52 0.02 2 342 26 26 PRO HG2 H 1.95 0.02 2 343 26 26 PRO HG3 H 1.87 0.02 2 344 26 26 PRO C C 176.9 0.2 1 345 26 26 PRO CA C 64.9 0.2 1 346 26 26 PRO CB C 32.2 0.2 1 347 26 26 PRO CD C 50.0 0.2 1 348 26 26 PRO CG C 26.8 0.2 1 349 27 27 ASP H H 8.86 0.02 1 350 27 27 ASP HA H 4.81 0.02 1 351 27 27 ASP HB2 H 2.88 0.02 2 352 27 27 ASP HB3 H 2.81 0.02 2 353 27 27 ASP C C 177.2 0.2 1 354 27 27 ASP CA C 53.9 0.2 1 355 27 27 ASP CB C 39.9 0.2 1 356 27 27 ASP N N 114.4 0.2 1 357 28 28 TYR H H 8.30 0.02 1 358 28 28 TYR HA H 5.50 0.02 1 359 28 28 TYR HB2 H 3.93 0.02 2 360 28 28 TYR HB3 H 2.98 0.02 2 361 28 28 TYR HD1 H 6.76 0.02 3 362 28 28 TYR HD2 H 6.76 0.02 3 363 28 28 TYR HE1 H 6.33 0.02 3 364 28 28 TYR HE2 H 6.33 0.02 3 365 28 28 TYR C C 175.9 0.2 1 366 28 28 TYR CA C 55.6 0.2 1 367 28 28 TYR CB C 36.4 0.2 1 368 28 28 TYR CD1 C 130.2 0.02 3 369 28 28 TYR CD2 C 130.2 0.02 3 370 28 28 TYR CE1 C 118.2 0.02 3 371 28 28 TYR CE2 C 118.2 0.02 3 372 28 28 TYR N N 123.7 0.2 1 373 29 29 ALA H H 9.24 0.02 1 374 29 29 ALA HA H 5.03 0.02 1 375 29 29 ALA HB H 1.10 0.02 1 376 29 29 ALA C C 174.6 0.2 1 377 29 29 ALA CA C 49.7 0.2 1 378 29 29 ALA CB C 22.8 0.2 1 379 29 29 ALA N N 126.0 0.2 1 380 30 30 VAL H H 8.53 0.02 1 381 30 30 VAL HA H 4.25 0.02 1 382 30 30 VAL HB H 0.99 0.02 1 383 30 30 VAL HG1 H -0.45 0.02 2 384 30 30 VAL HG2 H -0.17 0.02 2 385 30 30 VAL C C 173.4 0.2 1 386 30 30 VAL CA C 60.3 0.2 1 387 30 30 VAL CB C 34.1 0.2 1 388 30 30 VAL CG1 C 20.1 0.02 2 389 30 30 VAL CG2 C 21.2 0.02 2 390 30 30 VAL N N 119.7 0.2 1 391 31 31 PHE H H 8.04 0.02 1 392 31 31 PHE HA H 4.25 0.02 1 393 31 31 PHE HB2 H 2.31 0.02 2 394 31 31 PHE HB3 H 2.28 0.02 2 395 31 31 PHE HD1 H 6.90 0.02 3 396 31 31 PHE HD2 H 6.90 0.02 3 397 31 31 PHE HE1 H 7.24 0.02 3 398 31 31 PHE HE2 H 7.24 0.02 3 399 31 31 PHE HZ H 7.07 0.02 1 400 31 31 PHE C C 173.2 0.2 1 401 31 31 PHE CA C 56.7 0.2 1 402 31 31 PHE CB C 38.5 0.2 1 403 31 31 PHE CD1 C 131.9 0.02 3 404 31 31 PHE CD2 C 131.9 0.02 3 405 31 31 PHE CE1 C 131.0 0.02 3 406 31 31 PHE CE2 C 131.0 0.02 3 407 31 31 PHE CZ C 128.4 0.2 1 408 31 31 PHE N N 124.1 0.2 1 409 32 32 ARG H H 8.72 0.02 1 410 32 32 ARG HA H 5.32 0.02 1 411 32 32 ARG HB2 H 1.64 0.02 2 412 32 32 ARG HB3 H 1.57 0.02 2 413 32 32 ARG HD2 H 3.10 0.02 2 414 32 32 ARG HD3 H 3.06 0.02 2 415 32 32 ARG HE H 7.51 0.02 1 416 32 32 ARG HG2 H 1.63 0.02 2 417 32 32 ARG HG3 H 1.25 0.02 2 418 32 32 ARG C C 176.4 0.2 1 419 32 32 ARG CA C 53.4 0.2 1 420 32 32 ARG CB C 34.2 0.2 1 421 32 32 ARG CD C 43.1 0.2 1 422 32 32 ARG CG C 27.9 0.2 1 423 32 32 ARG CZ C 159.6 0.2 1 424 32 32 ARG N N 122.3 0.2 1 425 32 32 ARG NE N 84.4 0.2 1 426 33 33 HIS H H 8.56 0.02 1 427 33 33 HIS HA H 4.71 0.02 1 428 33 33 HIS HB2 H 3.42 0.02 2 429 33 33 HIS HB3 H 3.94 0.02 2 430 33 33 HIS C C 176.4 0.2 1 431 33 33 HIS CA C 56.5 0.2 1 432 33 33 HIS CB C 28.9 0.2 1 433 33 33 HIS N N 119.8 0.2 1 434 34 34 SER H H 9.16 0.02 1 435 34 34 SER HA H 4.39 0.02 1 436 34 34 SER HB2 H 4.07 0.02 2 437 34 34 SER HB3 H 4.07 0.02 2 438 34 34 SER C C 174.9 0.2 1 439 34 34 SER CA C 60.4 0.2 1 440 34 34 SER CB C 63.2 0.2 1 441 34 34 SER N N 118.7 0.2 1 442 35 35 ASP H H 8.66 0.02 1 443 35 35 ASP HA H 4.57 0.02 1 444 35 35 ASP HB2 H 2.78 0.02 2 445 35 35 ASP HB3 H 2.78 0.02 2 446 35 35 ASP C C 177.0 0.2 1 447 35 35 ASP CA C 54.3 0.2 1 448 35 35 ASP CB C 39.7 0.2 1 449 35 35 ASP N N 118.2 0.2 1 450 36 36 ASN H H 7.90 0.02 1 451 36 36 ASN HA H 4.66 0.02 1 452 36 36 ASN HB2 H 3.14 0.02 2 453 36 36 ASN HB3 H 2.57 0.02 2 454 36 36 ASN HD21 H 7.22 0.02 1 455 36 36 ASN HD22 H 6.74 0.02 1 456 36 36 ASN C C 175.1 0.2 1 457 36 36 ASN CA C 52.0 0.2 1 458 36 36 ASN CB C 38.9 0.2 1 459 36 36 ASN CG C 175.9 0.2 1 460 36 36 ASN N N 116.2 0.2 1 461 36 36 ASN ND2 N 109.3 0.2 1 462 37 37 ASP H H 7.89 0.02 1 463 37 37 ASP HA H 4.67 0.02 1 464 37 37 ASP HB2 H 3.02 0.02 2 465 37 37 ASP HB3 H 2.78 0.02 2 466 37 37 ASP C C 175.8 0.2 1 467 37 37 ASP CA C 55.8 0.2 1 468 37 37 ASP CB C 40.5 0.2 1 469 37 37 ASP N N 115.3 0.2 1 470 38 38 LYS H H 8.31 0.02 1 471 38 38 LYS HA H 4.39 0.02 1 472 38 38 LYS HB2 H 2.13 0.02 2 473 38 38 LYS HB3 H 2.13 0.02 2 474 38 38 LYS HD2 H 1.82 0.02 2 475 38 38 LYS HD3 H 1.82 0.02 2 476 38 38 LYS HE2 H 2.93 0.02 2 477 38 38 LYS HE3 H 2.93 0.02 2 478 38 38 LYS HG2 H 1.62 0.02 2 479 38 38 LYS HG3 H 1.62 0.02 2 480 38 38 LYS C C 175.3 0.2 1 481 38 38 LYS CA C 56.7 0.2 1 482 38 38 LYS CB C 32.5 0.2 1 483 38 38 LYS CD C 30.3 0.2 1 484 38 38 LYS CE C 42.1 0.2 1 485 38 38 LYS CG C 29.1 0.2 1 486 38 38 LYS N N 119.3 0.2 1 487 39 39 TRP HA H 5.00 0.02 1 488 39 39 TRP HB2 H 3.08 0.02 2 489 39 39 TRP HB3 H 3.38 0.02 2 490 39 39 TRP HD1 H 7.15 0.02 1 491 39 39 TRP HE1 H 9.92 0.02 1 492 39 39 TRP HE3 H 7.11 0.02 1 493 39 39 TRP HH2 H 7.17 0.02 1 494 39 39 TRP HZ2 H 7.40 0.02 1 495 39 39 TRP HZ3 H 7.15 0.02 1 496 39 39 TRP C C 176.1 0.2 1 497 39 39 TRP CA C 55.7 0.2 1 498 39 39 TRP CB C 30.3 0.2 1 499 39 39 TRP CD1 C 124.7 0.2 1 500 39 39 TRP CE3 C 120.2 0.2 1 501 39 39 TRP CH2 C 125.3 0.2 1 502 39 39 TRP CZ2 C 114.5 0.2 1 503 39 39 TRP CZ3 C 122.3 0.2 1 504 39 39 TRP NE1 N 128.0 0.2 1 505 40 40 TYR H H 9.27 0.02 1 506 40 40 TYR HA H 5.28 0.02 1 507 40 40 TYR HB2 H 2.97 0.02 2 508 40 40 TYR HB3 H 2.84 0.02 2 509 40 40 TYR C C 175.4 0.2 1 510 40 40 TYR CA C 55.7 0.2 1 511 40 40 TYR CB C 40.3 0.2 1 512 40 40 TYR N N 114.0 0.2 1 513 41 41 ALA H H 7.76 0.02 1 514 41 41 ALA HA H 5.58 0.02 1 515 41 41 ALA HB H 1.34 0.02 1 516 41 41 ALA C C 177.3 0.2 1 517 41 41 ALA CA C 52.9 0.2 1 518 41 41 ALA CB C 21.9 0.2 1 519 41 41 ALA N N 121.5 0.2 1 520 42 42 LEU H H 8.30 0.02 1 521 42 42 LEU HA H 5.20 0.02 1 522 42 42 LEU HB2 H 1.64 0.02 2 523 42 42 LEU HB3 H 1.36 0.02 2 524 42 42 LEU HD1 H 0.88 0.02 2 525 42 42 LEU HD2 H 0.74 0.02 2 526 42 42 LEU HG H 1.32 0.02 1 527 42 42 LEU C C 173.3 0.2 1 528 42 42 LEU CA C 54.1 0.2 1 529 42 42 LEU CB C 45.9 0.2 1 530 42 42 LEU CD1 C 26.7 0.02 2 531 42 42 LEU CD2 C 23.6 0.02 2 532 42 42 LEU CG C 28.3 0.2 1 533 42 42 LEU N N 123.7 0.2 1 534 43 43 LEU H H 9.70 0.02 1 535 43 43 LEU HA H 5.25 0.02 1 536 43 43 LEU HB2 H 2.21 0.02 2 537 43 43 LEU HB3 H 1.36 0.02 2 538 43 43 LEU HD1 H 1.07 0.02 2 539 43 43 LEU HD2 H 0.75 0.02 2 540 43 43 LEU HG H 1.63 0.02 1 541 43 43 LEU C C 173.3 0.2 1 542 43 43 LEU CA C 54.0 0.2 1 543 43 43 LEU CB C 46.0 0.2 1 544 43 43 LEU CD1 C 27.0 0.02 2 545 43 43 LEU CD2 C 23.6 0.02 2 546 43 43 LEU CG C 27.7 0.2 1 547 43 43 LEU N N 130.4 0.2 1 548 44 44 MET H H 8.80 0.02 1 549 44 44 MET HA H 4.42 0.02 1 550 44 44 MET HB2 H 1.18 0.02 2 551 44 44 MET HB3 H 1.05 0.02 2 552 44 44 MET HE H 1.72 0.02 1 553 44 44 MET HG2 H 1.51 0.02 2 554 44 44 MET HG3 H 1.51 0.02 2 555 44 44 MET C C 172.5 0.2 1 556 44 44 MET CA C 55.0 0.2 1 557 44 44 MET CB C 39.1 0.2 1 558 44 44 MET CE C 18.0 0.2 1 559 44 44 MET CG C 32.0 0.2 1 560 44 44 MET N N 122.8 0.2 1 561 45 45 ASP H H 7.96 0.02 1 562 45 45 ASP HA H 5.49 0.02 1 563 45 45 ASP HB2 H 2.75 0.02 2 564 45 45 ASP HB3 H 2.33 0.02 2 565 45 45 ASP C C 175.2 0.2 1 566 45 45 ASP CA C 51.9 0.2 1 567 45 45 ASP CB C 40.8 0.2 1 568 45 45 ASP N N 119.4 0.2 1 569 46 46 ILE H H 8.80 0.02 1 570 46 46 ILE HA H 4.87 0.02 1 571 46 46 ILE HB H 1.28 0.02 1 572 46 46 ILE HD1 H 0.01 0.02 1 573 46 46 ILE HG12 H 0.51 0.02 2 574 46 46 ILE HG13 H 0.99 0.02 2 575 46 46 ILE HG2 H 0.44 0.02 1 576 46 46 ILE CA C 57.7 0.2 1 577 46 46 ILE CB C 40.1 0.2 1 578 46 46 ILE CD1 C 14.5 0.2 1 579 46 46 ILE CG1 C 24.7 0.2 1 580 46 46 ILE CG2 C 19.0 0.2 1 581 46 46 ILE N N 117.4 0.2 1 582 47 47 PRO HA H 4.42 0.02 1 583 47 47 PRO HB2 H 2.46 0.02 2 584 47 47 PRO HB3 H 1.83 0.02 2 585 47 47 PRO HD2 H 3.34 0.02 2 586 47 47 PRO HD3 H 3.80 0.02 2 587 47 47 PRO HG2 H 1.97 0.02 2 588 47 47 PRO HG3 H 2.09 0.02 2 589 47 47 PRO C C 177.8 0.2 1 590 47 47 PRO CA C 63.0 0.2 1 591 47 47 PRO CB C 31.9 0.2 1 592 47 47 PRO CD C 51.1 0.2 1 593 47 47 PRO CG C 28.4 0.2 1 594 48 48 ALA H H 8.55 0.02 1 595 48 48 ALA HA H 3.55 0.02 1 596 48 48 ALA HB H 1.17 0.02 1 597 48 48 ALA C C 179.2 0.2 1 598 48 48 ALA CA C 55.2 0.2 1 599 48 48 ALA CB C 17.7 0.2 1 600 48 48 ALA N N 130.1 0.2 1 601 49 49 GLU H H 8.70 0.02 1 602 49 49 GLU HA H 4.18 0.02 1 603 49 49 GLU HB2 H 2.10 0.02 2 604 49 49 GLU HB3 H 2.10 0.02 2 605 49 49 GLU HG2 H 2.28 0.02 2 606 49 49 GLU HG3 H 2.28 0.02 2 607 49 49 GLU C C 179.8 0.2 1 608 49 49 GLU CA C 58.2 0.2 1 609 49 49 GLU CB C 28.2 0.2 1 610 49 49 GLU CG C 34.6 0.2 1 611 49 49 GLU N N 114.9 0.2 1 612 50 50 LYS H H 7.91 0.02 1 613 50 50 LYS HA H 4.06 0.02 1 614 50 50 LYS HB2 H 1.73 0.02 2 615 50 50 LYS HB3 H 1.71 0.02 2 616 50 50 LYS HD2 H 1.63 0.02 2 617 50 50 LYS HD3 H 1.64 0.02 2 618 50 50 LYS HE2 H 2.75 0.02 2 619 50 50 LYS HE3 H 2.86 0.02 2 620 50 50 LYS HG2 H 1.42 0.02 2 621 50 50 LYS HG3 H 1.42 0.02 2 622 50 50 LYS C C 178.1 0.2 1 623 50 50 LYS CA C 56.9 0.2 1 624 50 50 LYS CB C 31.7 0.2 1 625 50 50 LYS CD C 27.7 0.2 1 626 50 50 LYS CE C 42.6 0.2 1 627 50 50 LYS CG C 25.2 0.2 1 628 50 50 LYS N N 118.1 0.2 1 629 51 51 ILE H H 7.19 0.02 1 630 51 51 ILE HA H 4.49 0.02 1 631 51 51 ILE HB H 1.73 0.02 1 632 51 51 ILE HD1 H 0.10 0.02 1 633 51 51 ILE HG12 H 0.95 0.02 2 634 51 51 ILE HG13 H 0.56 0.02 2 635 51 51 ILE HG2 H 0.40 0.02 1 636 51 51 ILE C C 175.3 0.2 1 637 51 51 ILE CA C 60.1 0.2 1 638 51 51 ILE CB C 37.4 0.2 1 639 51 51 ILE CD1 C 14.4 0.2 1 640 51 51 ILE CG1 C 25.9 0.2 1 641 51 51 ILE CG2 C 17.1 0.2 1 642 51 51 ILE N N 109.0 0.2 1 643 52 52 GLY H H 7.37 0.02 1 644 52 52 GLY HA2 H 4.05 0.02 2 645 52 52 GLY HA3 H 3.73 0.02 2 646 52 52 GLY C C 174.2 0.2 1 647 52 52 GLY CA C 46.1 0.2 1 648 52 52 GLY N N 106.9 0.2 1 649 53 53 ILE H H 7.26 0.02 1 650 53 53 ILE HA H 4.04 0.02 1 651 53 53 ILE HB H 1.45 0.02 1 652 53 53 ILE HD1 H 0.59 0.02 1 653 53 53 ILE HG12 H 0.85 0.02 2 654 53 53 ILE HG13 H 1.22 0.02 2 655 53 53 ILE HG2 H 0.79 0.02 1 656 53 53 ILE C C 174.7 0.2 1 657 53 53 ILE CA C 60.5 0.2 1 658 53 53 ILE CB C 38.7 0.2 1 659 53 53 ILE CD1 C 14.0 0.2 1 660 53 53 ILE CG1 C 27.8 0.2 1 661 53 53 ILE CG2 C 16.8 0.2 1 662 53 53 ILE N N 121.9 0.2 1 663 54 54 ASN H H 8.28 0.02 1 664 54 54 ASN HA H 4.54 0.02 1 665 54 54 ASN HB2 H 2.82 0.02 2 666 54 54 ASN HB3 H 2.69 0.02 2 667 54 54 ASN HD21 H 7.60 0.02 1 668 54 54 ASN HD22 H 6.93 0.02 1 669 54 54 ASN C C 175.4 0.2 1 670 54 54 ASN CA C 53.7 0.2 1 671 54 54 ASN CB C 39.0 0.2 1 672 54 54 ASN CG C 176.7 0.2 1 673 54 54 ASN N N 123.3 0.2 1 674 54 54 ASN ND2 N 113.0 0.2 1 675 55 55 GLY H H 8.24 0.02 1 676 55 55 GLY HA2 H 4.23 0.02 2 677 55 55 GLY HA3 H 3.74 0.02 2 678 55 55 GLY C C 173.2 0.2 1 679 55 55 GLY CA C 44.8 0.2 1 680 55 55 GLY N N 110.2 0.2 1 681 56 56 ASP H H 8.32 0.02 1 682 56 56 ASP HA H 4.70 0.02 1 683 56 56 ASP HB2 H 2.64 0.02 2 684 56 56 ASP HB3 H 2.69 0.02 2 685 56 56 ASP C C 175.8 0.2 1 686 56 56 ASP CA C 53.4 0.2 1 687 56 56 ASP CB C 40.5 0.2 1 688 56 56 ASP N N 119.0 0.2 1 689 57 57 LYS H H 7.78 0.02 1 690 57 57 LYS HA H 4.40 0.02 1 691 57 57 LYS HB2 H 1.82 0.02 2 692 57 57 LYS HB3 H 1.74 0.02 2 693 57 57 LYS HD2 H 1.62 0.02 2 694 57 57 LYS HD3 H 1.62 0.02 2 695 57 57 LYS HE2 H 2.91 0.02 2 696 57 57 LYS HE3 H 2.91 0.02 2 697 57 57 LYS HG2 H 1.31 0.02 2 698 57 57 LYS HG3 H 1.31 0.02 2 699 57 57 LYS C C 175.7 0.2 1 700 57 57 LYS CA C 55.6 0.2 1 701 57 57 LYS CB C 33.7 0.2 1 702 57 57 LYS CD C 28.9 0.2 1 703 57 57 LYS CE C 42.2 0.2 1 704 57 57 LYS CG C 24.7 0.2 1 705 57 57 LYS N N 119.5 0.2 1 706 58 58 ARG H H 8.41 0.02 1 707 58 58 ARG HA H 4.74 0.02 1 708 58 58 ARG HB2 H 1.61 0.02 2 709 58 58 ARG HB3 H 1.57 0.02 2 710 58 58 ARG HD2 H 3.20 0.02 2 711 58 58 ARG HD3 H 3.02 0.02 2 712 58 58 ARG HE H 7.79 0.02 1 713 58 58 ARG HG2 H 1.32 0.02 2 714 58 58 ARG HG3 H 1.59 0.02 2 715 58 58 ARG C C 176.2 0.2 1 716 58 58 ARG CA C 55.3 0.2 1 717 58 58 ARG CB C 31.7 0.2 1 718 58 58 ARG CD C 43.9 0.2 1 719 58 58 ARG CG C 26.7 0.2 1 720 58 58 ARG CZ C 160.2 0.2 1 721 58 58 ARG N N 120.9 0.2 1 722 58 58 ARG NE N 85.8 0.2 1 723 59 59 VAL H H 9.03 0.02 1 724 59 59 VAL HA H 4.57 0.02 1 725 59 59 VAL HB H 1.95 0.02 1 726 59 59 VAL HG1 H 0.74 0.02 2 727 59 59 VAL HG2 H 0.48 0.02 2 728 59 59 VAL C C 173.9 0.2 1 729 59 59 VAL CA C 58.7 0.2 1 730 59 59 VAL CB C 34.7 0.2 1 731 59 59 VAL CG1 C 22.4 0.02 2 732 59 59 VAL CG2 C 18.3 0.02 2 733 59 59 VAL N N 115.6 0.2 1 734 60 60 ASP H H 8.29 0.02 1 735 60 60 ASP HA H 5.56 0.02 1 736 60 60 ASP HB2 H 2.51 0.02 2 737 60 60 ASP HB3 H 2.24 0.02 2 738 60 60 ASP C C 175.8 0.2 1 739 60 60 ASP CA C 53.6 0.2 1 740 60 60 ASP CB C 43.1 0.2 1 741 60 60 ASP N N 120.7 0.2 1 742 61 61 VAL H H 9.08 0.02 1 743 61 61 VAL HA H 5.15 0.02 1 744 61 61 VAL HB H 1.99 0.02 1 745 61 61 VAL HG1 H 0.54 0.02 2 746 61 61 VAL HG2 H 0.52 0.02 2 747 61 61 VAL C C 173.8 0.2 1 748 61 61 VAL CA C 57.6 0.2 1 749 61 61 VAL CB C 35.5 0.2 1 750 61 61 VAL CG1 C 21.0 0.02 2 751 61 61 VAL CG2 C 18.3 0.02 2 752 61 61 VAL N N 115.2 0.2 1 753 62 62 ILE H H 8.53 0.02 1 754 62 62 ILE HA H 5.55 0.02 1 755 62 62 ILE HB H 1.25 0.02 1 756 62 62 ILE HD1 H 0.34 0.02 1 757 62 62 ILE HG12 H 1.45 0.02 2 758 62 62 ILE HG13 H 0.72 0.02 2 759 62 62 ILE HG2 H 0.12 0.02 1 760 62 62 ILE CA C 57.8 0.2 1 761 62 62 ILE CB C 41.7 0.2 1 762 62 62 ILE CD1 C 14.6 0.2 1 763 62 62 ILE CG1 C 25.7 0.2 1 764 62 62 ILE CG2 C 18.5 0.2 1 765 62 62 ILE N N 112.0 0.2 1 766 64 64 LEU HA H 4.96 0.02 1 767 64 64 LEU HB2 H 1.47 0.02 2 768 64 64 LEU HB3 H 1.43 0.02 2 769 64 64 LEU HD1 H 0.79 0.02 2 770 64 64 LEU HD2 H 1.30 0.02 2 771 64 64 LEU HG H 1.53 0.02 1 772 64 64 LEU C C 173.1 0.2 1 773 64 64 LEU CA C 53.5 0.2 1 774 64 64 LEU CB C 47.0 0.2 1 775 64 64 LEU CD1 C 27.4 0.02 2 776 64 64 LEU CD2 C 24.8 0.02 2 777 64 64 LEU CG C 26.8 0.2 1 778 65 65 LYS H H 8.47 0.02 1 779 65 65 LYS HA H 3.76 0.02 1 780 65 65 LYS HB2 H 1.23 0.02 2 781 65 65 LYS HB3 H 1.23 0.02 2 782 65 65 LYS HD2 H 1.17 0.02 2 783 65 65 LYS HD3 H 1.07 0.02 2 784 65 65 LYS HE2 H 2.86 0.02 2 785 65 65 LYS HE3 H 2.75 0.02 2 786 65 65 LYS HG2 H 0.93 0.02 2 787 65 65 LYS HG3 H 0.25 0.02 2 788 65 65 LYS C C 175.1 0.2 1 789 65 65 LYS CA C 55.7 0.2 1 790 65 65 LYS CB C 33.6 0.2 1 791 65 65 LYS CD C 30.6 0.2 1 792 65 65 LYS CE C 42.4 0.2 1 793 65 65 LYS CG C 26.3 0.2 1 794 65 65 LYS N N 126.7 0.2 1 795 66 66 VAL H H 7.84 0.02 1 796 66 66 VAL HA H 4.41 0.02 1 797 66 66 VAL HB H 1.74 0.02 1 798 66 66 VAL HG1 H 0.68 0.02 2 799 66 66 VAL HG2 H 0.42 0.02 2 800 66 66 VAL C C 175.3 0.2 1 801 66 66 VAL CA C 58.3 0.2 1 802 66 66 VAL CB C 36.4 0.2 1 803 66 66 VAL CG1 C 21.9 0.02 2 804 66 66 VAL CG2 C 20.1 0.02 2 805 66 66 VAL N N 116.0 0.2 1 806 67 67 GLN H H 8.62 0.02 1 807 67 67 GLN HA H 4.35 0.02 1 808 67 67 GLN HB2 H 2.26 0.02 2 809 67 67 GLN HB3 H 1.75 0.02 2 810 67 67 GLN HE21 H 7.82 0.02 1 811 67 67 GLN HE22 H 6.90 0.02 1 812 67 67 GLN HG2 H 2.51 0.02 2 813 67 67 GLN HG3 H 2.51 0.02 2 814 67 67 GLN CA C 54.9 0.2 1 815 67 67 GLN CB C 27.6 0.2 1 816 67 67 GLN CD C 180.2 0.2 1 817 67 67 GLN CG C 34.1 0.2 1 818 67 67 GLN N N 123.0 0.2 1 819 67 67 GLN NE2 N 112.6 0.2 1 820 68 68 PRO HA H 4.20 0.02 1 821 68 68 PRO HB2 H 1.99 0.02 2 822 68 68 PRO HB3 H 1.89 0.02 2 823 68 68 PRO HD2 H 3.91 0.02 2 824 68 68 PRO HD3 H 3.97 0.02 2 825 68 68 PRO HG2 H 1.99 0.02 2 826 68 68 PRO HG3 H 1.99 0.02 2 827 68 68 PRO C C 179.4 0.2 1 828 68 68 PRO CA C 65.1 0.2 1 829 68 68 PRO CB C 31.7 0.2 1 830 68 68 PRO CD C 50.9 0.2 1 831 68 68 PRO CG C 28.1 0.2 1 832 69 69 GLU H H 9.62 0.02 1 833 69 69 GLU HA H 4.19 0.02 1 834 69 69 GLU HB2 H 2.04 0.02 2 835 69 69 GLU HB3 H 2.00 0.02 2 836 69 69 GLU HG2 H 2.33 0.02 2 837 69 69 GLU HG3 H 2.26 0.02 2 838 69 69 GLU C C 177.1 0.2 1 839 69 69 GLU CA C 58.6 0.2 1 840 69 69 GLU CB C 28.1 0.2 1 841 69 69 GLU CG C 35.9 0.2 1 842 69 69 GLU N N 116.9 0.2 1 843 70 70 LEU H H 7.94 0.02 1 844 70 70 LEU HA H 4.46 0.02 1 845 70 70 LEU HB2 H 1.71 0.02 2 846 70 70 LEU HB3 H 1.54 0.02 2 847 70 70 LEU HD1 H 0.90 0.02 2 848 70 70 LEU HD2 H 0.78 0.02 2 849 70 70 LEU HG H 1.46 0.02 1 850 70 70 LEU C C 177.6 0.2 1 851 70 70 LEU CA C 54.5 0.2 1 852 70 70 LEU CB C 42.8 0.2 1 853 70 70 LEU CD1 C 25.2 0.02 2 854 70 70 LEU CD2 C 22.5 0.02 2 855 70 70 LEU CG C 27.3 0.2 1 856 70 70 LEU N N 118.7 0.2 1 857 71 71 VAL H H 7.08 0.02 1 858 71 71 VAL HA H 3.21 0.02 1 859 71 71 VAL HB H 1.88 0.02 1 860 71 71 VAL HG1 H 0.75 0.02 2 861 71 71 VAL HG2 H 0.88 0.02 2 862 71 71 VAL C C 176.8 0.2 1 863 71 71 VAL CA C 67.7 0.2 1 864 71 71 VAL CB C 32.0 0.2 1 865 71 71 VAL CG1 C 23.4 0.02 2 866 71 71 VAL CG2 C 21.3 0.02 2 867 71 71 VAL N N 120.3 0.2 1 868 72 72 GLY H H 8.54 0.02 1 869 72 72 GLY HA2 H 3.77 0.02 2 870 72 72 GLY HA3 H 3.63 0.02 2 871 72 72 GLY C C 176.3 0.2 1 872 72 72 GLY CA C 47.0 0.2 1 873 72 72 GLY N N 105.3 0.2 1 874 73 73 SER H H 7.87 0.02 1 875 73 73 SER HA H 4.17 0.02 1 876 73 73 SER HB2 H 3.84 0.02 2 877 73 73 SER HB3 H 3.84 0.02 2 878 73 73 SER C C 178.0 0.2 1 879 73 73 SER CA C 60.6 0.2 1 880 73 73 SER CB C 62.7 0.2 1 881 73 73 SER N N 115.7 0.2 1 882 74 74 LEU H H 8.34 0.02 1 883 74 74 LEU HA H 4.00 0.02 1 884 74 74 LEU HB2 H 1.81 0.02 2 885 74 74 LEU HB3 H 1.32 0.02 2 886 74 74 LEU HD1 H 0.78 0.02 2 887 74 74 LEU HD2 H 0.79 0.02 2 888 74 74 LEU HG H 1.77 0.02 1 889 74 74 LEU C C 178.4 0.2 1 890 74 74 LEU CA C 57.9 0.2 1 891 74 74 LEU CB C 41.7 0.2 1 892 74 74 LEU CD1 C 26.8 0.02 2 893 74 74 LEU CD2 C 22.8 0.02 2 894 74 74 LEU CG C 27.0 0.2 1 895 74 74 LEU N N 124.6 0.2 1 896 75 75 ARG H H 7.85 0.02 1 897 75 75 ARG HA H 3.75 0.02 1 898 75 75 ARG HB2 H 1.89 0.02 2 899 75 75 ARG HB3 H 1.83 0.02 2 900 75 75 ARG HD2 H 3.11 0.02 2 901 75 75 ARG HD3 H 3.11 0.02 2 902 75 75 ARG HE H 7.25 0.02 1 903 75 75 ARG HG2 H 1.42 0.02 2 904 75 75 ARG HG3 H 1.81 0.02 2 905 75 75 ARG C C 176.5 0.2 1 906 75 75 ARG CA C 57.8 0.2 1 907 75 75 ARG CB C 29.5 0.2 1 908 75 75 ARG CD C 43.5 0.2 1 909 75 75 ARG CG C 27.9 0.2 1 910 75 75 ARG CZ C 159.7 0.2 1 911 75 75 ARG N N 113.3 0.2 1 912 75 75 ARG NE N 82.9 0.2 1 913 76 76 LYS H H 7.10 0.02 1 914 76 76 LYS HA H 4.21 0.02 1 915 76 76 LYS HB2 H 1.98 0.02 2 916 76 76 LYS HB3 H 1.75 0.02 2 917 76 76 LYS HD2 H 1.64 0.02 2 918 76 76 LYS HD3 H 1.64 0.02 2 919 76 76 LYS HE2 H 2.91 0.02 2 920 76 76 LYS HE3 H 2.91 0.02 2 921 76 76 LYS HG2 H 1.41 0.02 2 922 76 76 LYS HG3 H 1.61 0.02 2 923 76 76 LYS C C 177.0 0.2 1 924 76 76 LYS CA C 56.5 0.2 1 925 76 76 LYS CB C 32.7 0.2 1 926 76 76 LYS CD C 29.2 0.2 1 927 76 76 LYS CE C 42.0 0.2 1 928 76 76 LYS CG C 25.2 0.2 1 929 76 76 LYS N N 116.6 0.2 1 930 77 77 LYS H H 7.83 0.02 1 931 77 77 LYS HA H 4.47 0.02 1 932 77 77 LYS HB2 H 1.72 0.02 2 933 77 77 LYS HB3 H 1.72 0.02 2 934 77 77 LYS HD2 H 1.46 0.02 2 935 77 77 LYS HD3 H 1.46 0.02 2 936 77 77 LYS HE2 H 3.09 0.02 2 937 77 77 LYS HE3 H 3.09 0.02 2 938 77 77 LYS HG2 H 1.57 0.02 2 939 77 77 LYS HG3 H 1.40 0.02 2 940 77 77 LYS CA C 54.5 0.2 1 941 77 77 LYS CB C 31.8 0.2 1 942 77 77 LYS CD C 27.3 0.2 1 943 77 77 LYS CE C 42.5 0.2 1 944 77 77 LYS CG C 25.0 0.2 1 945 77 77 LYS N N 122.9 0.2 1 946 78 78 PRO HA H 4.19 0.02 1 947 78 78 PRO HB2 H 2.26 0.02 2 948 78 78 PRO HB3 H 1.71 0.02 2 949 78 78 PRO HD2 H 3.93 0.02 2 950 78 78 PRO HD3 H 3.93 0.02 2 951 78 78 PRO HG2 H 2.06 0.02 2 952 78 78 PRO HG3 H 2.06 0.02 2 953 78 78 PRO C C 176.6 0.2 1 954 78 78 PRO CA C 63.7 0.2 1 955 78 78 PRO CB C 31.9 0.2 1 956 78 78 PRO CD C 51.0 0.2 1 957 78 78 PRO CG C 28.1 0.2 1 958 79 79 GLY H H 8.29 0.02 1 959 79 79 GLY HA2 H 4.35 0.02 2 960 79 79 GLY HA3 H 3.59 0.02 2 961 79 79 GLY C C 172.0 0.2 1 962 79 79 GLY CA C 45.5 0.2 1 963 79 79 GLY N N 109.3 0.2 1 964 80 80 ILE H H 7.30 0.02 1 965 80 80 ILE HA H 4.77 0.02 1 966 80 80 ILE HB H 2.03 0.02 1 967 80 80 ILE HD1 H 0.76 0.02 1 968 80 80 ILE HG12 H 1.49 0.02 2 969 80 80 ILE HG13 H 1.49 0.02 2 970 80 80 ILE HG2 H 0.68 0.02 1 971 80 80 ILE C C 174.2 0.2 1 972 80 80 ILE CA C 60.5 0.2 1 973 80 80 ILE CB C 37.0 0.2 1 974 80 80 ILE CD1 C 13.2 0.2 1 975 80 80 ILE CG1 C 27.9 0.2 1 976 80 80 ILE CG2 C 18.8 0.2 1 977 80 80 ILE N N 119.2 0.2 1 978 81 81 TYR H H 9.49 0.02 1 979 81 81 TYR HA H 4.84 0.02 1 980 81 81 TYR HB2 H 3.19 0.02 2 981 81 81 TYR HB3 H 2.26 0.02 2 982 81 81 TYR HD1 H 7.05 0.02 3 983 81 81 TYR HD2 H 7.05 0.02 3 984 81 81 TYR HE1 H 6.67 0.02 3 985 81 81 TYR HE2 H 6.67 0.02 3 986 81 81 TYR CA C 56.8 0.2 1 987 81 81 TYR CB C 39.8 0.2 1 988 81 81 TYR CD1 C 133.2 0.02 3 989 81 81 TYR CD2 C 133.2 0.02 3 990 81 81 TYR CE1 C 118.0 0.02 3 991 81 81 TYR CE2 C 118.0 0.02 3 992 81 81 TYR N N 126.1 0.2 1 993 82 82 PRO HA H 4.61 0.02 1 994 82 82 PRO HB2 H 2.31 0.02 2 995 82 82 PRO HB3 H 1.92 0.02 2 996 82 82 PRO HD2 H 3.98 0.02 2 997 82 82 PRO HD3 H 3.90 0.02 2 998 82 82 PRO HG2 H 1.97 0.02 2 999 82 82 PRO HG3 H 2.25 0.02 2 1000 82 82 PRO CA C 62.3 0.2 1 1001 82 82 PRO CB C 32.0 0.2 1 1002 82 82 PRO CD C 51.1 0.2 1 1003 82 82 PRO CG C 28.3 0.2 1 1004 83 83 ALA HA H 4.14 0.02 1 1005 83 83 ALA HB H 1.32 0.02 1 1006 84 84 TYR HA H 4.47 0.02 1 1007 84 84 TYR HB2 H 2.65 0.02 2 1008 84 84 TYR HB3 H 2.47 0.02 2 1009 84 84 TYR HD1 H 6.84 0.02 3 1010 84 84 TYR HD2 H 6.84 0.02 3 1011 84 84 TYR HE1 H 6.51 0.02 3 1012 84 84 TYR HE2 H 6.51 0.02 3 1013 84 84 TYR CA C 57.5 0.2 1 1014 84 84 TYR CB C 39.5 0.2 1 1015 84 84 TYR CD1 C 133.1 0.02 3 1016 84 84 TYR CD2 C 133.1 0.02 3 1017 84 84 TYR CE1 C 117.9 0.02 3 1018 84 84 TYR CE2 C 117.9 0.02 3 1019 87 87 ASN HA H 4.41 0.02 1 1020 87 87 ASN HB2 H 3.01 0.02 2 1021 87 87 ASN HB3 H 2.86 0.02 2 1022 87 87 ASN HD21 H 7.89 0.02 1 1023 87 87 ASN HD22 H 7.52 0.02 1 1024 87 87 ASN C C 176.5 0.2 1 1025 87 87 ASN CA C 55.1 0.2 1 1026 87 87 ASN CB C 40.6 0.2 1 1027 87 87 ASN CG C 176.7 0.2 1 1028 87 87 ASN ND2 N 115.7 0.2 1 1029 88 88 LYS H H 8.71 0.02 1 1030 88 88 LYS HA H 4.32 0.02 1 1031 88 88 LYS HB2 H 2.00 0.02 2 1032 88 88 LYS HB3 H 1.91 0.02 2 1033 88 88 LYS HD2 H 1.62 0.02 2 1034 88 88 LYS HD3 H 1.65 0.02 2 1035 88 88 LYS HE2 H 3.07 0.02 2 1036 88 88 LYS HE3 H 3.07 0.02 2 1037 88 88 LYS HG2 H 1.63 0.02 2 1038 88 88 LYS HG3 H 1.40 0.02 2 1039 88 88 LYS C C 177.6 0.2 1 1040 88 88 LYS CA C 58.1 0.2 1 1041 88 88 LYS CB C 33.0 0.2 1 1042 88 88 LYS CD C 29.2 0.2 1 1043 88 88 LYS CE C 42.4 0.2 1 1044 88 88 LYS CG C 25.6 0.2 1 1045 88 88 LYS N N 123.8 0.2 1 1046 89 89 GLU H H 8.39 0.02 1 1047 89 89 GLU HA H 4.27 0.02 1 1048 89 89 GLU HB2 H 2.10 0.02 2 1049 89 89 GLU HB3 H 2.10 0.02 2 1050 89 89 GLU HG2 H 2.24 0.02 2 1051 89 89 GLU HG3 H 2.24 0.02 2 1052 89 89 GLU C C 176.5 0.2 1 1053 89 89 GLU CA C 57.8 0.2 1 1054 89 89 GLU CB C 30.1 0.2 1 1055 89 89 GLU CG C 37.4 0.2 1 1056 89 89 GLU N N 117.0 0.2 1 1057 90 90 HIS H H 7.60 0.02 1 1058 90 90 HIS HA H 4.58 0.02 1 1059 90 90 HIS HB2 H 3.34 0.02 2 1060 90 90 HIS HB3 H 3.01 0.02 2 1061 90 90 HIS HD1 H 7.35 0.02 1 1062 90 90 HIS C C 170.8 0.2 1 1063 90 90 HIS CA C 55.5 0.2 1 1064 90 90 HIS CB C 32.2 0.2 1 1065 90 90 HIS N N 111.5 0.2 1 1066 91 91 TRP H H 7.65 0.02 1 1067 91 91 TRP HA H 5.61 0.02 1 1068 91 91 TRP HB2 H 2.92 0.02 2 1069 91 91 TRP HB3 H 2.88 0.02 2 1070 91 91 TRP HD1 H 7.47 0.02 1 1071 91 91 TRP HE1 H 10.31 0.02 1 1072 91 91 TRP HE3 H 7.31 0.02 1 1073 91 91 TRP HH2 H 6.97 0.02 1 1074 91 91 TRP HZ2 H 7.48 0.02 1 1075 91 91 TRP HZ3 H 6.86 0.02 1 1076 91 91 TRP C C 174.6 0.2 1 1077 91 91 TRP CA C 55.5 0.2 1 1078 91 91 TRP CB C 31.7 0.2 1 1079 91 91 TRP CD1 C 127.0 0.2 1 1080 91 91 TRP CH2 C 123.7 0.2 1 1081 91 91 TRP CZ2 C 115.0 0.2 1 1082 91 91 TRP CZ3 C 120.9 0.2 1 1083 91 91 TRP N N 117.4 0.2 1 1084 91 91 TRP NE1 N 129.6 0.2 1 1085 92 92 ILE H H 9.10 0.02 1 1086 92 92 ILE HA H 4.63 0.02 1 1087 92 92 ILE HB H 1.95 0.02 1 1088 92 92 ILE HD1 H 0.76 0.02 1 1089 92 92 ILE HG12 H 1.17 0.02 2 1090 92 92 ILE HG13 H 1.10 0.02 2 1091 92 92 ILE HG2 H 0.82 0.02 1 1092 92 92 ILE C C 174.5 0.2 1 1093 92 92 ILE CA C 59.8 0.2 1 1094 92 92 ILE CB C 42.5 0.2 1 1095 92 92 ILE CD1 C 14.8 0.2 1 1096 92 92 ILE CG1 C 25.3 0.2 1 1097 92 92 ILE CG2 C 19.3 0.2 1 1098 92 92 ILE N N 111.7 0.2 1 1099 93 93 THR H H 8.57 0.02 1 1100 93 93 THR HA H 4.25 0.02 1 1101 93 93 THR HB H 3.83 0.02 1 1102 93 93 THR HG1 H 4.80 0.02 1 1103 93 93 THR HG2 H 1.14 0.02 1 1104 93 93 THR CA C 61.8 0.2 1 1105 93 93 THR CB C 70.2 0.2 1 1106 93 93 THR CG2 C 21.6 0.2 1 1107 93 93 THR N N 117.6 0.2 1 1108 94 94 VAL HA H 4.68 0.02 1 1109 94 94 VAL HB H 2.01 0.02 1 1110 94 94 VAL HG1 H 0.78 0.02 2 1111 94 94 VAL HG2 H 0.87 0.02 2 1112 94 94 VAL C C 175.4 0.2 1 1113 94 94 VAL CA C 60.7 0.2 1 1114 94 94 VAL CB C 34.1 0.2 1 1115 94 94 VAL CG1 C 21.5 0.02 2 1116 94 94 VAL CG2 C 21.1 0.02 2 1117 95 95 LEU H H 8.08 0.02 1 1118 95 95 LEU HA H 4.33 0.02 1 1119 95 95 LEU HB2 H 2.04 0.02 2 1120 95 95 LEU HB3 H 1.41 0.02 2 1121 95 95 LEU HD1 H 0.84 0.02 2 1122 95 95 LEU HD2 H 0.93 0.02 2 1123 95 95 LEU HG H 1.56 0.02 1 1124 95 95 LEU C C 176.4 0.2 1 1125 95 95 LEU CA C 55.0 0.2 1 1126 95 95 LEU CB C 44.3 0.2 1 1127 95 95 LEU CD1 C 24.2 0.02 2 1128 95 95 LEU CD2 C 26.2 0.02 2 1129 95 95 LEU CG C 26.8 0.2 1 1130 95 95 LEU N N 127.5 0.2 1 1131 96 96 LEU H H 8.05 0.02 1 1132 96 96 LEU HA H 4.15 0.02 1 1133 96 96 LEU HB2 H 1.49 0.02 2 1134 96 96 LEU HB3 H 1.58 0.02 2 1135 96 96 LEU HD1 H 0.49 0.02 2 1136 96 96 LEU HD2 H 0.58 0.02 2 1137 96 96 LEU HG H 1.36 0.02 1 1138 96 96 LEU C C 177.4 0.2 1 1139 96 96 LEU CA C 56.5 0.2 1 1140 96 96 LEU CB C 40.5 0.2 1 1141 96 96 LEU CD1 C 25.4 0.02 2 1142 96 96 LEU CD2 C 22.6 0.02 2 1143 96 96 LEU CG C 27.0 0.2 1 1144 96 96 LEU N N 128.1 0.2 1 1145 97 97 ASN H H 8.69 0.02 1 1146 97 97 ASN HA H 4.74 0.02 1 1147 97 97 ASN HB2 H 2.94 0.02 2 1148 97 97 ASN HB3 H 2.90 0.02 2 1149 97 97 ASN HD21 H 7.68 0.02 1 1150 97 97 ASN HD22 H 7.13 0.02 1 1151 97 97 ASN C C 174.9 0.2 1 1152 97 97 ASN CA C 53.0 0.2 1 1153 97 97 ASN CB C 37.7 0.2 1 1154 97 97 ASN N N 117.2 0.2 1 1155 97 97 ASN ND2 N 113.6 0.2 1 1156 98 98 GLY H H 7.82 0.02 1 1157 98 98 GLY HA2 H 4.47 0.02 2 1158 98 98 GLY HA3 H 3.74 0.02 2 1159 98 98 GLY C C 174.9 0.2 1 1160 98 98 GLY CA C 44.9 0.2 1 1161 98 98 GLY N N 108.6 0.2 1 1162 99 99 PRO HA H 4.38 0.02 1 1163 99 99 PRO HB2 H 2.24 0.02 2 1164 99 99 PRO HB3 H 1.86 0.02 2 1165 99 99 PRO HD2 H 3.69 0.02 2 1166 99 99 PRO HD3 H 3.69 0.02 2 1167 99 99 PRO HG2 H 1.94 0.02 2 1168 99 99 PRO HG3 H 1.94 0.02 2 1169 99 99 PRO C C 177.4 0.2 1 1170 99 99 PRO CA C 63.9 0.2 1 1171 99 99 PRO CB C 32.4 0.2 1 1172 99 99 PRO CD C 50.0 0.2 1 1173 99 99 PRO CG C 26.9 0.2 1 1174 100 100 LEU H H 7.75 0.02 1 1175 100 100 LEU HA H 4.28 0.02 1 1176 100 100 LEU HB2 H 1.45 0.02 2 1177 100 100 LEU HB3 H 1.70 0.02 2 1178 100 100 LEU HD1 H 0.76 0.02 2 1179 100 100 LEU HD2 H 0.85 0.02 2 1180 100 100 LEU HG H 1.72 0.02 1 1181 100 100 LEU C C 177.4 0.2 1 1182 100 100 LEU CA C 55.8 0.2 1 1183 100 100 LEU CB C 42.6 0.2 1 1184 100 100 LEU CD1 C 25.3 0.02 2 1185 100 100 LEU CD2 C 25.1 0.02 2 1186 100 100 LEU CG C 27.7 0.2 1 1187 100 100 LEU N N 120.3 0.2 1 1188 101 101 GLY H H 8.62 0.02 1 1189 101 101 GLY HA2 H 4.11 0.02 2 1190 101 101 GLY HA3 H 3.89 0.02 2 1191 101 101 GLY C C 173.6 0.2 1 1192 101 101 GLY CA C 44.3 0.2 1 1193 101 101 GLY N N 110.6 0.2 1 1194 102 102 ALA H H 8.31 0.02 1 1195 102 102 ALA HA H 3.52 0.02 1 1196 102 102 ALA HB H 1.12 0.02 1 1197 102 102 ALA C C 178.9 0.2 1 1198 102 102 ALA CA C 55.4 0.2 1 1199 102 102 ALA CB C 18.6 0.2 1 1200 102 102 ALA N N 122.0 0.2 1 1201 103 103 LYS H H 8.36 0.02 1 1202 103 103 LYS HA H 3.73 0.02 1 1203 103 103 LYS HB2 H 1.80 0.02 2 1204 103 103 LYS HB3 H 1.72 0.02 2 1205 103 103 LYS HD2 H 1.63 0.02 2 1206 103 103 LYS HD3 H 1.63 0.02 2 1207 103 103 LYS HE2 H 2.95 0.02 2 1208 103 103 LYS HE3 H 2.93 0.02 2 1209 103 103 LYS HG2 H 1.47 0.02 2 1210 103 103 LYS HG3 H 1.34 0.02 2 1211 103 103 LYS C C 179.4 0.2 1 1212 103 103 LYS CA C 60.0 0.2 1 1213 103 103 LYS CB C 31.9 0.2 1 1214 103 103 LYS CD C 29.4 0.2 1 1215 103 103 LYS CE C 42.2 0.2 1 1216 103 103 LYS CG C 25.4 0.2 1 1217 103 103 LYS N N 116.5 0.2 1 1218 104 104 GLU H H 7.89 0.02 1 1219 104 104 GLU HA H 4.08 0.02 1 1220 104 104 GLU HB2 H 2.16 0.02 2 1221 104 104 GLU HB3 H 1.85 0.02 2 1222 104 104 GLU HG2 H 2.33 0.02 2 1223 104 104 GLU HG3 H 2.26 0.02 2 1224 104 104 GLU C C 179.3 0.2 1 1225 104 104 GLU CA C 59.5 0.2 1 1226 104 104 GLU CB C 29.1 0.2 1 1227 104 104 GLU CG C 36.5 0.2 1 1228 104 104 GLU N N 120.0 0.2 1 1229 105 105 ILE H H 8.17 0.02 1 1230 105 105 ILE HA H 3.52 0.02 1 1231 105 105 ILE HB H 1.64 0.02 1 1232 105 105 ILE HD1 H 0.76 0.02 1 1233 105 105 ILE HG12 H 1.76 0.02 2 1234 105 105 ILE HG13 H 0.68 0.02 2 1235 105 105 ILE HG2 H 0.85 0.02 1 1236 105 105 ILE C C 178.1 0.2 1 1237 105 105 ILE CA C 66.7 0.2 1 1238 105 105 ILE CB C 37.7 0.2 1 1239 105 105 ILE CD1 C 13.7 0.2 1 1240 105 105 ILE CG1 C 30.6 0.2 1 1241 105 105 ILE CG2 C 17.6 0.2 1 1242 105 105 ILE N N 119.5 0.2 1 1243 106 106 HIS H H 8.93 0.02 1 1244 106 106 HIS HA H 4.23 0.02 1 1245 106 106 HIS HB2 H 3.43 0.02 2 1246 106 106 HIS HB3 H 3.26 0.02 2 1247 106 106 HIS HD2 H 5.67 0.02 1 1248 106 106 HIS C C 178.0 0.2 1 1249 106 106 HIS CA C 57.6 0.2 1 1250 106 106 HIS CB C 28.4 0.2 1 1251 106 106 HIS CD2 C 115.1 0.2 1 1252 106 106 HIS N N 116.7 0.2 1 1253 107 107 SER H H 8.06 0.02 1 1254 107 107 SER HA H 4.31 0.02 1 1255 107 107 SER HB2 H 4.17 0.02 2 1256 107 107 SER HB3 H 4.04 0.02 2 1257 107 107 SER C C 175.9 0.2 1 1258 107 107 SER CA C 62.2 0.2 1 1259 107 107 SER CB C 62.5 0.2 1 1260 107 107 SER N N 117.0 0.2 1 1261 108 108 LEU H H 7.95 0.02 1 1262 108 108 LEU HA H 4.18 0.02 1 1263 108 108 LEU HB2 H 1.88 0.02 2 1264 108 108 LEU HB3 H 1.95 0.02 2 1265 108 108 LEU HD1 H 0.69 0.02 2 1266 108 108 LEU HD2 H 0.83 0.02 2 1267 108 108 LEU HG H 1.87 0.02 1 1268 108 108 LEU C C 180.6 0.2 1 1269 108 108 LEU CA C 57.9 0.2 1 1270 108 108 LEU CB C 42.5 0.2 1 1271 108 108 LEU CD1 C 26.6 0.02 2 1272 108 108 LEU CD2 C 22.8 0.02 2 1273 108 108 LEU CG C 26.6 0.2 1 1274 108 108 LEU N N 121.8 0.2 1 1275 109 109 ILE H H 8.73 0.02 1 1276 109 109 ILE HA H 3.83 0.02 1 1277 109 109 ILE HB H 2.20 0.02 1 1278 109 109 ILE HD1 H 1.03 0.02 1 1279 109 109 ILE HG12 H 1.06 0.02 2 1280 109 109 ILE HG13 H 2.19 0.02 2 1281 109 109 ILE HG2 H 1.24 0.02 1 1282 109 109 ILE C C 176.8 0.2 1 1283 109 109 ILE CA C 65.8 0.2 1 1284 109 109 ILE CB C 38.6 0.2 1 1285 109 109 ILE CD1 C 16.6 0.2 1 1286 109 109 ILE CG1 C 29.5 0.2 1 1287 109 109 ILE CG2 C 18.7 0.2 1 1288 109 109 ILE N N 120.2 0.2 1 1289 110 110 GLU H H 7.96 0.02 1 1290 110 110 GLU HA H 4.28 0.02 1 1291 110 110 GLU HB2 H 2.20 0.02 2 1292 110 110 GLU HB3 H 2.20 0.02 2 1293 110 110 GLU HG2 H 2.50 0.02 2 1294 110 110 GLU HG3 H 2.35 0.02 2 1295 110 110 GLU C C 178.5 0.2 1 1296 110 110 GLU CA C 58.8 0.2 1 1297 110 110 GLU CB C 28.2 0.2 1 1298 110 110 GLU CG C 34.5 0.2 1 1299 110 110 GLU N N 120.8 0.2 1 1300 111 111 ASP H H 8.29 0.02 1 1301 111 111 ASP HA H 4.47 0.02 1 1302 111 111 ASP HB2 H 3.02 0.02 2 1303 111 111 ASP HB3 H 2.79 0.02 2 1304 111 111 ASP C C 178.2 0.2 1 1305 111 111 ASP CA C 57.1 0.2 1 1306 111 111 ASP CB C 39.3 0.2 1 1307 111 111 ASP N N 119.2 0.2 1 1308 112 112 SER H H 7.80 0.02 1 1309 112 112 SER HA H 4.20 0.02 1 1310 112 112 SER HB2 H 4.52 0.02 2 1311 112 112 SER HB3 H 4.26 0.02 2 1312 112 112 SER C C 178.6 0.2 1 1313 112 112 SER CA C 61.2 0.2 1 1314 112 112 SER CB C 64.2 0.2 1 1315 112 112 SER N N 114.7 0.2 1 1316 113 113 PHE H H 9.16 0.02 1 1317 113 113 PHE HA H 3.21 0.02 1 1318 113 113 PHE HB2 H 2.02 0.02 2 1319 113 113 PHE HB3 H 3.10 0.02 2 1320 113 113 PHE C C 178.1 0.2 1 1321 113 113 PHE CA C 62.9 0.2 1 1322 113 113 PHE CB C 39.1 0.2 1 1323 113 113 PHE N N 121.4 0.2 1 1324 114 114 GLN H H 8.87 0.02 1 1325 114 114 GLN HA H 4.00 0.02 1 1326 114 114 GLN HB2 H 2.23 0.02 2 1327 114 114 GLN HB3 H 2.23 0.02 2 1328 114 114 GLN HE21 H 8.14 0.02 1 1329 114 114 GLN HE22 H 6.98 0.02 1 1330 114 114 GLN HG2 H 2.72 0.02 2 1331 114 114 GLN HG3 H 2.87 0.02 2 1332 114 114 GLN C C 179.7 0.2 1 1333 114 114 GLN CA C 58.3 0.2 1 1334 114 114 GLN CB C 27.6 0.2 1 1335 114 114 GLN CD C 180.2 0.2 1 1336 114 114 GLN CG C 32.9 0.2 1 1337 114 114 GLN N N 116.8 0.2 1 1338 114 114 GLN NE2 N 112.6 0.2 1 1339 115 115 LEU H H 8.57 0.02 1 1340 115 115 LEU HA H 4.09 0.02 1 1341 115 115 LEU HB2 H 1.80 0.02 2 1342 115 115 LEU HB3 H 1.44 0.02 2 1343 115 115 LEU HD1 H 0.67 0.02 2 1344 115 115 LEU HD2 H 0.73 0.02 2 1345 115 115 LEU HG H 1.77 0.02 1 1346 115 115 LEU C C 178.6 0.2 1 1347 115 115 LEU CA C 57.3 0.2 1 1348 115 115 LEU CB C 43.2 0.2 1 1349 115 115 LEU CD1 C 24.9 0.02 2 1350 115 115 LEU CD2 C 23.9 0.02 2 1351 115 115 LEU CG C 26.8 0.2 1 1352 115 115 LEU N N 119.8 0.2 1 1353 116 116 THR H H 7.24 0.02 1 1354 116 116 THR HA H 4.27 0.02 1 1355 116 116 THR HB H 4.46 0.02 1 1356 116 116 THR HG1 H 5.35 0.02 1 1357 116 116 THR HG2 H 1.42 0.02 1 1358 116 116 THR C C 173.2 0.2 1 1359 116 116 THR CA C 60.7 0.2 1 1360 116 116 THR CB C 70.8 0.2 1 1361 116 116 THR CG2 C 22.6 0.2 1 1362 116 116 THR N N 104.9 0.2 1 1363 117 117 ARG H H 6.84 0.02 1 1364 117 117 ARG HA H 3.06 0.02 1 1365 117 117 ARG HB2 H 1.50 0.02 2 1366 117 117 ARG HB3 H 1.50 0.02 2 1367 117 117 ARG HD2 H 3.10 0.02 2 1368 117 117 ARG HD3 H 3.04 0.02 2 1369 117 117 ARG HE H 7.36 0.02 1 1370 117 117 ARG HG2 H 1.30 0.02 2 1371 117 117 ARG HG3 H 1.40 0.02 2 1372 117 117 ARG C C 175.2 0.2 1 1373 117 117 ARG CA C 55.9 0.2 1 1374 117 117 ARG CB C 31.1 0.2 1 1375 117 117 ARG CD C 44.1 0.2 1 1376 117 117 ARG CG C 26.6 0.2 1 1377 117 117 ARG CZ C 159.7 0.2 1 1378 117 117 ARG N N 120.9 0.2 1 1379 117 117 ARG NE N 84.3 0.2 1 1380 118 118 LEU H H 8.38 0.02 1 1381 118 118 LEU HA H 4.10 0.02 1 1382 118 118 LEU HB2 H 1.50 0.02 2 1383 118 118 LEU HB3 H 1.31 0.02 2 1384 118 118 LEU HD1 H 0.73 0.02 2 1385 118 118 LEU HD2 H 0.82 0.02 2 1386 118 118 LEU HG H 1.31 0.02 1 1387 118 118 LEU C C 176.5 0.2 1 1388 118 118 LEU CA C 55.3 0.2 1 1389 118 118 LEU CB C 42.4 0.2 1 1390 118 118 LEU CD1 C 24.6 0.02 2 1391 118 118 LEU CD2 C 24.6 0.02 2 1392 118 118 LEU CG C 26.8 0.2 1 1393 118 118 LEU N N 122.6 0.2 1 1394 119 119 GLU H H 8.33 0.02 1 1395 119 119 GLU HA H 4.16 0.02 1 1396 119 119 GLU HB2 H 1.81 0.02 2 1397 119 119 GLU HB3 H 1.81 0.02 2 1398 119 119 GLU HG2 H 2.17 0.02 2 1399 119 119 GLU HG3 H 2.10 0.02 2 1400 119 119 GLU C C 175.8 0.2 1 1401 119 119 GLU CA C 56.0 0.2 1 1402 119 119 GLU CB C 30.3 0.2 1 1403 119 119 GLU CG C 35.8 0.2 1 1404 119 119 GLU N N 124.0 0.2 1 1405 120 120 HIS H H 8.52 0.02 1 1406 120 120 HIS HA H 4.62 0.02 1 1407 120 120 HIS HB2 H 3.16 0.02 2 1408 120 120 HIS HB3 H 3.09 0.02 2 1409 120 120 HIS C C 174.0 0.2 1 1410 120 120 HIS CA C 55.3 0.2 1 1411 120 120 HIS CB C 29.3 0.2 1 1412 120 120 HIS N N 120.1 0.2 1 1413 121 121 HIS H H 8.58 0.02 1 1414 121 121 HIS HA H 4.62 0.02 1 1415 121 121 HIS HB2 H 3.20 0.02 2 1416 121 121 HIS HB3 H 3.11 0.02 2 1417 121 121 HIS C C 173.5 0.2 1 1418 121 121 HIS CA C 55.3 0.2 1 1419 121 121 HIS CB C 29.2 0.2 1 1420 121 121 HIS N N 120.8 0.2 1 1421 122 122 HIS H H 8.40 0.02 1 1422 122 122 HIS HA H 4.62 0.02 1 1423 122 122 HIS HB2 H 3.12 0.02 2 1424 122 122 HIS HB3 H 3.02 0.02 2 1425 122 122 HIS CA C 55.3 0.2 1 1426 122 122 HIS CB C 29.2 0.2 1 1427 122 122 HIS N N 125.7 0.2 1 1428 123 123 HIS H H 8.69 0.02 1 1429 123 123 HIS HA H 4.64 0.02 1 1430 123 123 HIS HB2 H 3.17 0.02 2 1431 123 123 HIS HB3 H 3.09 0.02 2 1432 123 123 HIS C C 174.1 0.2 1 1433 123 123 HIS CA C 55.3 0.2 1 1434 123 123 HIS CB C 29.3 0.2 1 1435 123 123 HIS N N 120.2 0.2 1 1436 124 124 HIS H H 8.71 0.02 1 1437 124 124 HIS HA H 4.64 0.02 1 1438 124 124 HIS HB2 H 3.17 0.02 2 1439 124 124 HIS HB3 H 3.09 0.02 2 1440 124 124 HIS C C 174.2 0.2 1 1441 124 124 HIS CA C 55.3 0.2 1 1442 124 124 HIS CB C 29.3 0.2 1 1443 124 124 HIS N N 120.7 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _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 104.894 4.797 7.236 16033069 104.902 4.469 7.238 5010670 104.903 4.094 7.235 5742350 104.905 8.848 7.234 1939750 104.906 5.342 7.237 18871322 104.910 8.572 7.237 14231020 104.911 7.239 7.237 114330576 104.911 4.262 7.237 10763196 104.911 1.798 7.236 7354156 104.912 1.430 7.237 24741168 104.914 6.830 7.237 26843124 105.292 8.359 8.539 6069484 105.322 3.198 8.539 9787158 105.342 7.070 8.540 22944026 105.346 1.874 8.540 34803428 105.346 3.766 8.540 57606804 105.346 3.613 8.540 46665864 105.347 8.546 8.541 297158240 105.349 0.866 8.541 20204342 105.349 7.874 8.540 35172060 105.351 0.758 8.539 13340631 105.360 4.172 8.541 4358736 106.925 0.404 7.361 6208402 106.935 1.453 7.361 3807825 106.935 0.554 7.364 7819240 106.936 4.173 7.362 18148310 106.937 0.959 7.362 5451232 106.940 3.723 7.362 52142848 106.941 7.365 7.362 312379040 106.943 2.091 7.362 3710904 106.943 7.213 7.363 67555712 106.944 4.046 7.362 44866536 106.948 4.485 7.362 23280398 106.959 1.715 7.362 5014492 106.971 7.906 7.365 5423193 108.619 0.906 7.817 7193796 108.625 4.147 7.819 8381519 108.630 4.470 7.818 28597440 108.632 3.723 7.817 34943716 108.633 7.821 7.817 383708896 108.633 4.740 7.817 39162452 108.639 1.567 7.818 9364207 108.642 8.683 7.818 19065246 108.649 2.918 7.817 9131216 108.846 8.702 7.176 1940255 108.962 3.547 7.188 3330705 108.969 0.957 7.186 16191610 108.971 0.098 7.185 5998264 108.975 0.406 7.186 12983840 108.977 7.912 7.186 23013546 108.978 4.484 7.186 14281331 108.983 1.428 7.186 4408652 108.984 1.717 7.185 10226677 108.984 0.551 7.186 22956752 108.988 7.193 7.187 186776352 108.988 7.361 7.187 35410632 108.988 4.171 7.186 4161880 109.004 4.061 7.185 9402956 109.014 3.725 7.187 3212950 109.201 1.624 6.741 2537103 109.211 2.576 6.750 2345536 109.216 4.786 8.290 5197236 109.218 1.952 8.287 10309874 109.233 6.741 6.740 29356874 109.234 1.707 8.287 16646648 109.234 7.226 6.742 29255700 109.235 4.347 8.287 28477390 109.237 4.193 8.287 96703936 109.239 3.578 8.287 34643300 109.240 2.256 8.288 14208377 109.240 2.577 7.218 4354583 109.241 8.289 8.288 281249504 109.242 1.317 7.217 4196278 109.243 3.135 7.219 4955335 109.244 7.294 8.287 45924864 109.246 6.742 7.219 37686184 109.246 3.127 6.738 2746751 109.247 6.665 8.288 5739974 109.252 0.841 8.295 6368602 109.272 1.311 6.742 2526642 109.367 8.557 8.311 3440452 109.384 8.315 8.312 99438576 109.389 3.877 8.309 9878038 109.440 4.681 8.310 4363528 110.232 4.051 8.232 4608059 110.240 2.088 8.235 8154400 110.240 0.794 8.234 9240129 110.241 4.534 8.234 203897008 110.242 8.238 8.234 1030331584 110.242 3.735 8.234 94843536 110.242 4.385 8.233 6706884 110.243 4.213 8.234 68603352 110.243 2.690 8.234 68879968 110.250 2.283 8.234 6842597 110.257 1.164 8.236 8166892 110.579 7.744 8.612 8057690 110.624 2.167 8.613 9736628 110.628 1.456 8.613 15121305 110.632 1.717 8.613 18768682 110.633 8.615 8.613 346422880 110.633 4.282 8.613 99165392 110.633 3.884 8.613 55141176 110.634 0.831 8.613 13172245 110.635 8.311 8.614 9597653 110.635 4.116 8.613 40323948 110.636 0.770 8.613 14606974 110.644 7.891 8.612 4426026 111.008 7.457 7.454 72857552 111.012 2.766 7.461 2496338 111.027 3.325 7.453 6634944 111.046 2.766 6.938 2496499 111.053 3.333 6.937 4321887 111.056 6.934 6.937 66444052 111.066 6.937 7.453 59319392 111.068 2.922 7.453 9673418 111.069 7.457 6.936 66858880 111.091 2.922 6.936 6756447 111.382 2.086 7.587 2489322 111.400 8.382 7.598 10117143 111.400 8.382 7.598 10117143 111.408 7.604 7.603 36688648 111.415 4.283 7.603 2291852 111.420 3.007 7.596 3622547 111.431 4.574 7.604 3164507 111.470 8.385 7.591 7785809 111.470 7.616 7.597 37515128 111.470 7.842 7.600 996979 111.471 2.760 7.556 7233740 111.482 2.506 6.821 9530181 111.486 2.498 7.555 11366844 111.516 2.758 6.822 6097340 111.650 2.963 7.276 3479379 111.685 1.034 7.276 3401809 111.694 1.453 6.748 2441065 111.701 7.278 6.750 457867744 111.702 1.376 9.086 4735182 111.702 6.754 6.750 878260352 111.705 6.754 7.274 395242528 111.711 7.278 7.275 993307392 111.713 2.915 9.087 3741486 111.713 4.135 7.275 2754680 111.715 2.337 7.275 25513132 111.717 4.799 6.746 5383075 111.721 2.179 6.750 2097626 111.722 1.659 6.748 3130923 111.723 2.338 6.751 11099058 111.724 4.803 7.273 7705982 111.727 2.958 6.748 2623327 111.727 3.751 9.082 1553729 111.730 9.083 9.085 33337530 111.732 0.799 9.088 6020852 111.734 2.174 7.276 5226993 111.737 1.037 6.750 3353033 111.740 5.615 9.085 10626170 111.740 1.107 9.087 7357003 111.754 1.666 7.273 2610564 111.813 8.585 9.088 1691721 111.962 0.113 8.531 3681784 111.979 0.535 8.528 9769637 111.984 1.993 8.527 12678341 111.985 5.548 8.532 2711185 111.988 5.159 8.526 17310866 111.990 0.975 8.529 4148098 111.990 1.443 8.526 4279969 111.993 8.532 8.527 59424276 111.996 9.709 8.529 3180719 112.002 0.726 8.530 9002878 112.081 8.526 8.520 69756024 112.195 8.514 8.506 61829504 112.228 4.002 8.505 9811700 112.473 2.225 8.139 3486357 112.539 8.149 8.144 166752400 112.539 2.867 8.143 13769804 112.545 2.728 8.145 9530141 112.546 6.970 8.143 154212480 112.559 2.863 6.970 11760387 112.560 2.265 6.894 3359258 112.566 2.367 8.143 2543916 112.566 2.721 6.972 6879919 112.581 2.265 7.815 8155484 112.588 2.229 6.968 3549065 112.598 0.718 6.896 8459046 112.601 0.892 6.897 6195371 112.605 6.901 6.896 1024189184 112.609 7.818 6.897 374458528 112.610 2.505 7.815 27201302 112.611 0.895 7.817 7008664 112.612 2.507 6.897 11124255 112.613 6.902 7.815 372502528 112.622 0.721 7.813 11360497 112.625 7.818 7.815 872020672 112.652 1.762 6.899 4246408 112.660 1.764 7.817 7977606 112.727 1.483 6.898 1649565 112.993 2.688 7.596 25113822 112.996 4.639 7.254 4196874 112.998 1.841 7.254 26104534 113.003 7.254 7.252 375946400 113.004 1.419 7.254 11953563 113.006 3.102 7.253 30322764 113.009 4.800 7.253 34502756 113.010 3.750 7.251 5608197 113.014 0.865 7.252 6009568 113.019 3.957 7.251 4107453 113.024 2.686 6.930 9955898 113.024 2.244 7.256 4482942 113.043 4.130 6.775 2556092 113.049 8.022 6.774 2510016 113.097 3.891 6.775 2839940 113.101 3.617 6.773 8503760 113.109 6.778 6.774 227763968 113.110 3.705 6.776 7591562 113.110 0.314 6.773 17546248 113.111 4.518 6.774 16582830 113.112 8.435 6.773 35003884 113.112 4.802 6.774 11249283 113.113 7.609 6.774 58339992 113.113 2.817 6.774 14851149 113.116 6.191 6.773 12228570 113.120 0.415 6.773 11169479 113.123 3.056 6.776 10595383 113.140 8.827 7.547 5526272 113.150 7.559 7.553 470874048 113.151 2.309 7.552 14269963 113.161 2.819 7.552 4668678 113.161 3.187 7.550 5386136 113.169 1.484 7.551 14988632 113.171 3.910 7.550 28387120 113.174 4.130 7.550 49462644 113.175 4.800 7.551 41638204 113.176 4.656 7.551 23710722 113.184 1.019 7.550 5900653 113.200 2.551 7.551 5740326 113.204 3.059 7.551 4258678 113.216 5.843 7.554 5716936 113.244 8.651 7.552 2983453 113.276 3.991 7.844 7962526 113.276 3.176 7.845 4166727 113.289 4.198 7.845 3583971 113.291 7.096 7.848 26002278 113.294 7.845 7.848 258320464 113.295 8.334 7.847 29578312 113.298 0.770 7.848 14630491 113.299 3.616 7.849 4491178 113.301 3.743 7.846 27089596 113.304 1.820 7.847 76816960 113.306 1.321 7.847 9393251 113.317 1.412 7.847 16098701 113.332 3.109 7.846 4706194 113.568 2.917 7.671 25335256 113.573 7.679 7.671 255630496 113.574 7.678 7.125 138850336 113.576 7.132 7.125 196260368 113.577 7.131 7.671 185540096 113.580 2.917 7.126 12760824 113.585 4.753 7.668 2748482 114.025 5.310 9.258 6124930 114.027 9.260 9.259 22337048 114.032 4.993 9.259 7873316 114.035 7.749 9.258 12809186 114.063 3.098 9.253 2917672 114.310 6.585 7.344 5210400 114.317 3.990 7.337 3059524 114.318 7.342 7.342 396828608 114.318 4.798 7.342 46142700 114.320 1.305 7.342 11411124 114.322 1.447 7.342 16014090 114.323 3.069 7.342 28580954 114.431 2.217 8.853 5121212 114.443 6.933 7.502 6226698 114.444 1.872 8.852 25358800 114.446 8.856 8.852 266927760 114.446 3.256 8.854 6200376 114.448 3.513 8.851 11257252 114.448 1.254 7.500 6089050 114.450 2.852 8.852 32281544 114.451 7.507 7.501 426339200 114.452 1.608 7.501 17281830 114.453 3.068 7.501 32506454 114.454 4.793 8.852 25803982 114.454 4.797 7.500 11649847 114.455 6.756 8.853 3783752 114.455 2.329 7.498 2294174 114.457 8.293 8.853 36089724 114.465 4.377 8.853 8365766 114.682 3.020 7.793 15944212 114.686 2.794 7.793 12372029 114.688 9.160 7.793 17918562 114.689 7.906 7.792 7808360 114.689 0.792 7.791 6836830 114.695 8.282 7.794 18140608 114.696 4.509 7.795 26084252 114.696 1.287 7.794 7564970 114.701 4.231 7.794 34752796 114.702 1.454 7.793 6005378 114.706 3.837 7.793 6923736 114.715 7.794 7.794 173840560 114.716 7.386 7.792 6867962 114.719 4.796 7.791 5474060 114.802 7.647 7.639 154911440 114.802 1.883 7.640 6455286 114.803 3.250 7.638 25690404 114.806 1.071 7.633 5406128 114.807 0.757 7.642 2954833 114.814 1.643 7.638 10331326 114.834 0.947 7.640 2391498 114.872 9.022 8.699 1895467 114.886 1.971 8.696 3880802 114.905 4.423 8.695 6679688 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124.018 1.805 8.328 74632176 124.024 1.306 8.329 26374990 124.026 4.100 8.328 122650960 124.027 8.478 8.329 24032444 124.036 5.189 8.040 2741656 124.037 3.073 8.330 3677888 124.060 4.562 8.314 3738785 124.073 2.280 8.034 9425513 124.077 6.900 8.035 10051170 124.078 7.755 8.031 2307068 124.086 -0.452 8.035 8721247 124.090 4.246 8.034 27768412 124.096 8.042 8.034 50684408 124.140 0.975 8.034 3671484 124.650 3.836 8.332 24611276 124.650 8.560 8.332 5906104 124.655 3.993 8.332 22288234 124.658 1.317 8.333 20414528 124.662 7.862 8.332 61394468 124.662 0.771 8.331 39478840 124.666 7.093 8.334 5236334 124.670 8.332 8.331 274877248 124.670 1.775 8.332 60504364 124.674 3.198 8.331 9805419 124.683 4.165 8.330 10427363 124.770 4.471 8.325 3563965 125.621 3.183 8.393 45924036 125.635 4.414 8.386 31304506 125.638 4.608 8.393 104641248 125.664 4.797 8.395 156085408 125.664 8.394 8.395 2618651136 125.942 6.746 9.232 4778306 125.948 4.417 9.238 2969882 125.954 0.728 9.232 6598722 125.965 5.027 9.232 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7497203 127.421 0.928 8.070 5140820 127.485 1.537 8.069 4822720 127.499 1.405 8.069 11364868 127.508 8.072 8.068 69049464 127.509 4.339 8.069 7189116 127.510 2.033 8.069 15335144 127.515 4.676 8.068 27592360 127.516 0.797 8.067 19035998 127.538 4.770 8.067 8780336 128.028 7.410 9.913 13603385 128.029 3.020 9.913 2686132 128.029 -0.166 9.913 2347138 128.030 9.912 9.913 155658224 128.031 7.142 9.913 26342494 128.037 -0.452 9.914 5406470 128.047 5.153 8.046 2023977 128.062 8.060 8.051 10845791 128.062 8.060 8.051 10845791 128.064 8.294 8.050 964656 128.066 1.360 8.052 2718170 128.080 4.334 8.058 4159270 128.080 0.838 8.054 3059806 128.088 3.193 9.903 2113192 128.406 1.444 9.022 3462841 128.430 2.302 9.026 18130046 128.430 7.007 9.026 3763760 128.431 3.981 9.025 35043652 128.434 2.035 9.025 63350120 128.435 9.028 9.025 341126048 128.436 4.994 9.025 88328920 128.439 8.507 9.025 29185762 128.441 3.276 9.025 7915984 128.444 4.804 9.024 6689954 128.468 7.387 9.024 5132690 129.561 3.342 10.299 4290498 129.561 2.783 10.298 8720382 129.564 10.309 10.300 202339600 129.566 2.854 10.301 9502791 129.571 7.472 10.300 45980964 129.574 3.006 10.301 7451446 129.585 0.748 10.300 5106156 129.592 4.798 10.296 3034544 129.623 1.155 10.300 3716149 130.024 7.771 8.539 2352297 130.069 1.289 8.541 6724567 130.075 7.913 8.544 1415011 130.080 0.755 8.544 7526748 130.081 1.614 8.542 4935082 130.085 3.551 8.542 22161000 130.086 4.733 8.542 20021206 130.087 1.165 8.542 62675920 130.087 4.419 8.542 62780624 130.087 8.547 8.542 194704448 130.091 0.485 8.542 9419583 130.096 1.813 8.541 6516166 130.100 2.461 8.542 9425378 130.103 8.695 8.542 19213674 130.107 9.026 8.540 7173150 130.154 7.385 10.298 62796232 130.161 7.620 10.297 23641864 130.169 0.727 10.296 3574986 130.173 4.997 10.299 2487039 130.185 1.024 8.543 1679704 130.413 7.230 9.694 2601976 130.415 1.629 9.693 2802669 130.436 2.201 9.690 7567084 130.440 5.198 9.692 20524722 130.447 9.695 9.692 44509940 130.456 1.350 9.692 10190666 130.468 1.078 9.692 5764618 130.468 0.725 9.692 8594694 130.478 9.247 9.694 3697831 ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _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 HC stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 13.138 1.029 0.758 94945392 13.142 2.903 0.762 17588412 13.148 7.290 0.762 14721810 13.173 4.009 0.766 27391374 13.176 8.295 0.759 11504588 13.199 1.482 0.764 162393168 13.203 0.761 0.762 6176378880 13.207 7.830 0.763 19103030 13.218 3.753 0.763 9425718 13.236 2.006 0.763 96300944 13.256 4.783 0.761 50043036 13.305 4.150 0.758 33997428 13.369 1.726 0.759 198351296 13.394 7.433 0.757 -5548070 13.422 8.165 0.758 30156280 13.445 3.518 0.757 65390852 13.478 2.544 0.755 5844236 13.891 7.648 0.942 5559626 13.893 1.723 0.593 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4.796 4.375 33350834 65.028 3.989 4.377 10346000 65.031 8.309 4.373 6576609 65.032 3.516 4.372 8861007 65.058 4.568 4.205 11041277 65.072 7.941 4.201 7513186 65.106 4.204 4.203 397642784 65.108 0.753 4.204 66218508 65.121 1.957 4.203 78443056 65.133 7.080 4.204 10097562 65.139 3.949 4.203 15153348 65.165 0.422 4.210 7674252 65.194 9.616 4.202 9070573 65.842 0.793 3.836 41247840 65.842 7.795 3.836 7583732 65.842 2.185 3.837 41501936 65.845 8.735 3.839 17046060 65.846 4.244 3.836 15518393 65.851 1.047 3.836 41093256 65.853 1.276 3.837 93171632 65.869 7.962 3.841 6850311 65.876 4.521 3.837 14774063 66.050 3.827 3.825 973693120 66.431 8.707 3.283 5798146 66.432 7.066 3.288 11137870 66.435 1.986 3.289 21679200 66.438 3.287 3.286 287789824 66.438 1.042 3.287 109895760 66.440 8.383 3.286 25568806 66.442 7.240 3.288 14685098 66.449 6.923 3.289 11710204 66.449 2.127 3.287 26528336 66.653 1.030 3.510 8869651 66.701 2.189 3.513 7518978 66.747 1.845 3.510 41720836 66.760 7.943 3.512 15301461 66.762 3.512 3.510 353797824 66.767 0.719 3.510 100314904 66.768 8.934 3.510 6303269 66.776 8.167 3.512 23914232 66.783 1.354 3.511 12076918 66.925 8.730 3.506 2900458 67.801 0.423 3.203 25646588 67.821 1.323 3.203 11206509 67.828 3.201 3.202 526061440 67.831 0.769 3.202 130583648 67.842 7.079 3.203 38047952 67.845 7.877 3.200 10623196 67.849 1.852 3.203 54877688 67.854 8.337 3.204 11307407 67.876 8.550 3.203 10071401 69.805 4.799 4.167 14879516 69.814 8.005 4.164 9708944 69.835 1.136 4.165 48122184 69.853 4.169 4.167 315921344 69.858 8.325 4.169 6863803 70.874 5.341 4.463 8885111 70.879 4.790 4.463 16076648 70.885 2.135 4.463 18195262 70.896 7.115 4.463 15533422 70.899 1.855 4.463 21817142 70.899 1.427 4.463 72914704 70.899 2.881 4.463 5055608 70.900 4.465 4.463 197398384 70.903 4.276 4.463 50696940 70.910 1.617 4.462 12864216 70.924 2.307 3.907 5879362 70.946 5.838 3.908 11249426 70.969 1.021 3.911 29627634 70.970 8.819 3.908 7253585 70.971 6.900 3.912 19828494 70.973 4.794 3.910 24841048 70.976 1.486 3.911 74126080 70.978 7.558 3.911 36735752 70.979 3.914 3.911 275832288 70.986 8.645 3.912 23220590 70.989 4.662 3.909 25673904 ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C 'C arom' 2 H H 3 H HC stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 114.399 9.914 7.410 5202450 114.527 7.412 7.409 81167016 114.528 7.616 7.618 81952864 114.530 7.171 7.411 15457329 114.537 10.310 7.618 5166068 114.567 6.880 7.621 7605332 114.961 0.844 5.672 5477214 115.000 4.236 5.668 13139052 115.002 1.880 5.668 7364778 115.007 4.800 5.670 11439541 115.008 1.030 5.666 10570064 115.021 5.669 5.671 134380928 115.023 8.937 5.659 4326870 115.970 6.372 6.039 5303108 116.103 4.794 6.039 15986924 116.134 1.057 6.031 3645288 116.139 6.038 6.036 118173440 116.145 6.179 6.036 27473876 116.197 1.255 6.035 12571283 116.360 1.259 6.395 3902060 116.439 6.395 6.388 89872480 116.768 4.796 6.393 19791902 116.780 1.031 6.394 12499165 116.786 6.396 6.392 174729008 116.818 6.714 6.392 31189354 116.852 6.041 6.393 7054680 116.894 1.257 6.395 7336292 116.939 6.836 6.510 5447154 117.037 7.046 6.738 6352720 117.152 6.397 6.395 105424080 117.243 6.745 6.328 5436502 117.287 6.046 6.395 3704588 117.290 1.030 6.388 6204304 117.453 3.591 6.668 3706390 117.551 0.439 6.517 6871836 117.948 1.697 6.517 7756878 117.960 0.438 6.513 11855225 117.970 6.841 6.513 43687240 117.996 3.587 6.663 6786977 118.014 2.042 6.668 6652323 118.015 1.407 6.669 9152635 118.051 7.015 6.672 43975116 118.055 0.919 6.671 11735426 118.114 4.796 6.729 16511724 118.126 7.038 6.736 60987776 118.343 6.324 6.325 170158656 118.389 4.795 6.324 15239665 120.225 4.465 7.111 6037644 120.228 3.923 7.122 3011372 120.238 2.135 7.114 3991850 120.240 4.797 7.121 13127855 120.262 3.386 7.119 3012442 120.268 8.556 7.100 5623013 120.276 7.849 7.848 7434812 120.471 6.855 6.844 8598502 120.719 4.456 7.111 4907088 120.756 2.140 7.111 5611724 120.762 4.794 7.114 8815939 120.893 7.286 6.851 5291418 120.916 7.847 7.846 15965295 120.934 6.851 6.847 12675352 120.951 7.850 6.666 7689078 120.969 6.661 7.844 9363475 121.024 6.671 6.666 18496508 121.074 0.721 6.666 3475249 122.250 6.958 6.971 5302976 122.283 7.378 7.124 3106248 122.386 0.886 7.126 6145758 122.673 0.864 7.117 4188998 123.851 7.149 7.136 8802563 124.467 3.181 7.141 3424196 124.521 1.562 7.143 5538372 124.528 0.892 6.895 3074595 124.560 7.145 7.145 67482392 124.563 9.923 7.142 11342134 124.591 -0.443 7.125 3323433 124.650 7.611 6.882 4964068 124.660 6.879 6.884 27859454 124.688 6.649 6.892 6476486 125.090 7.146 7.150 82942920 125.095 9.922 7.143 10488869 125.108 -0.449 7.142 4033061 125.701 10.302 7.389 3674133 126.253 10.308 7.390 27084266 126.255 7.387 7.388 165767136 126.264 4.999 7.386 9857578 126.471 3.269 7.380 3021420 126.738 10.305 7.391 25231918 126.745 7.386 7.388 167954128 126.750 4.998 7.388 8207525 127.007 10.308 7.473 9512701 127.021 1.109 7.492 2775158 127.025 3.351 7.478 4092890 127.026 7.470 7.472 49409232 127.061 3.004 7.471 11009797 127.078 2.865 7.474 9451528 127.477 3.008 7.474 9200971 127.492 7.470 7.474 46194224 127.500 2.867 7.474 9717336 127.500 10.310 7.472 9367941 127.838 6.331 6.329 70740360 127.849 1.326 6.331 13385528 127.852 6.947 6.316 3686890 128.280 1.065 7.077 19010456 128.630 7.064 7.065 152565920 128.751 6.604 7.065 6640022 129.601 6.442 6.431 5794372 130.101 4.427 6.757 3426372 130.178 3.929 6.760 4681736 130.213 2.970 6.764 4872934 130.215 6.324 6.759 17689774 130.227 6.761 6.759 72278072 130.262 5.499 6.754 6471450 130.366 4.804 6.754 3185147 130.376 1.241 7.066 3366616 130.384 1.321 6.435 3609584 130.447 1.447 7.067 4329426 130.481 7.060 7.062 276603328 130.484 6.611 7.062 33465202 130.686 0.347 6.443 4016825 130.689 1.350 7.237 3261016 130.705 6.438 6.435 48203868 130.870 1.336 6.913 2717952 130.904 1.052 6.926 7859424 130.988 1.353 7.231 3018188 131.028 6.916 7.233 11164999 131.098 7.234 7.234 100698784 131.124 1.063 7.234 16850042 131.192 2.187 7.235 4732285 131.224 3.151 6.938 5158614 131.731 1.271 6.707 2678417 131.772 1.036 6.919 8342618 131.804 3.180 6.930 4985822 131.819 3.257 6.607 3467546 131.859 8.052 6.905 3651186 131.863 6.907 6.910 97890432 131.872 1.483 6.900 7815467 131.911 1.241 6.600 3662708 131.948 2.305 6.898 9907052 132.009 1.342 6.907 5695426 132.092 2.219 6.609 8433375 132.101 1.435 6.611 5149182 132.152 3.402 6.601 4227728 132.158 8.051 6.907 3411276 132.176 2.862 6.710 12134989 132.178 3.987 6.715 10845546 132.179 4.750 6.608 9275420 132.185 6.605 6.608 220037360 132.199 7.057 6.608 50795064 132.230 3.186 6.713 10845759 132.235 6.712 6.712 146803728 132.248 1.803 6.607 9177179 132.256 6.397 6.714 31393066 132.301 1.031 6.198 3951315 132.329 4.521 6.195 9401077 132.332 6.780 6.192 4775506 132.359 1.036 6.716 10028099 132.400 3.714 6.192 8223424 132.467 3.071 6.192 7624932 132.484 6.191 6.194 89450712 132.509 6.046 6.194 27035346 132.729 4.801 6.842 2663534 133.146 0.441 6.841 6592385 133.147 0.015 6.842 3996898 133.164 1.717 6.842 10778013 133.175 6.511 6.842 30256466 133.183 4.463 6.839 6909248 133.193 2.642 6.847 9577670 133.214 2.466 6.840 8858964 133.260 7.039 7.040 354982688 133.262 6.723 7.037 53049268 133.264 9.486 7.015 6794382 133.325 3.215 7.020 8016173 133.387 4.806 7.022 13187423 133.462 2.262 7.017 9421736 ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '4D CC NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C 3 H H 4 H H stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 w4 Data Height 13.617 28.541 -0.085 0.944 -14472 13.617 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