data_15167 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of E. Coli YehR Protein. Northeast Structural Genomics Target ER538. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Ramelot Theresa A. . 3 Cort John R. . 4 Chen Chen X. . 5 Jiang Mei . . 6 Cunningham Kellie . . 7 Ma Li-Chung . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Michael C. . 11 Swapna Gurla "V.T." . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Kennedy Michael A. . stop_ _BMRB_accession_number 15167 _BMRB_flat_file_name bmr15167.str _Entry_type new _Submission_date 2007-03-08 _Accession_date 2007-03-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 974 "13C chemical shifts" 611 "15N chemical shifts" 147 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title "NMR Structure of E. Coli YehR Protein" _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Ramelot Theresa A. . 3 Cort John R. . 4 Jiang Mei . . 5 Xiao Rong . . 6 Swapna Gurla "V.T." . 7 Montelione Gaetano T. . 8 Kennedy Michael A. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name YehR loop_ _Mol_system_component_name _Mol_label YehR $entity stop_ _System_molecular_weight 15363 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 15389.607 _Mol_thiol_state "not present" loop_ _Biological_function unknown stop_ _Residue_count 139 _Mol_residue_sequence ; MGDKEESKKFSANLNGTEIA ITYVYKGDKVLKQSSETKIQ FASIGATTKEDAAKTLEPLS AKYKNIAGVEEKLTYTDTYA QENVTIDMEKVDFKALQGIS GINVSAEDAKKGITMAQMEL VMKAAGFKEVKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ASP 4 LYS 5 GLU 6 GLU 7 SER 8 LYS 9 LYS 10 PHE 11 SER 12 ALA 13 ASN 14 LEU 15 ASN 16 GLY 17 THR 18 GLU 19 ILE 20 ALA 21 ILE 22 THR 23 TYR 24 VAL 25 TYR 26 LYS 27 GLY 28 ASP 29 LYS 30 VAL 31 LEU 32 LYS 33 GLN 34 SER 35 SER 36 GLU 37 THR 38 LYS 39 ILE 40 GLN 41 PHE 42 ALA 43 SER 44 ILE 45 GLY 46 ALA 47 THR 48 THR 49 LYS 50 GLU 51 ASP 52 ALA 53 ALA 54 LYS 55 THR 56 LEU 57 GLU 58 PRO 59 LEU 60 SER 61 ALA 62 LYS 63 TYR 64 LYS 65 ASN 66 ILE 67 ALA 68 GLY 69 VAL 70 GLU 71 GLU 72 LYS 73 LEU 74 THR 75 TYR 76 THR 77 ASP 78 THR 79 TYR 80 ALA 81 GLN 82 GLU 83 ASN 84 VAL 85 THR 86 ILE 87 ASP 88 MET 89 GLU 90 LYS 91 VAL 92 ASP 93 PHE 94 LYS 95 ALA 96 LEU 97 GLN 98 GLY 99 ILE 100 SER 101 GLY 102 ILE 103 ASN 104 VAL 105 SER 106 ALA 107 GLU 108 ASP 109 ALA 110 LYS 111 LYS 112 GLY 113 ILE 114 THR 115 MET 116 ALA 117 GLN 118 MET 119 GLU 120 LEU 121 VAL 122 MET 123 LYS 124 ALA 125 ALA 126 GLY 127 PHE 128 LYS 129 GLU 130 VAL 131 LYS 132 LEU 133 GLU 134 HIS 135 HIS 136 HIS 137 HIS 138 HIS 139 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity "Escherichia coli" 562 Bacteria ? Escherichia coli 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 ? pET21 stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 13C; U-100% 15N]" NH4OAc 20 mM "natural abundance" NaCl 100 mM "natural abundance" DTT 10 mM "natural abundance" CaCl2 5 mM "natural abundance" NaN3 0.02 % "natural abundance" H2O 95 % ? D2O 5 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-5% 13C; U-100% 15N]" NH4OAc 20 mM "natural abundance" NaCl 100 mM "natural abundance" DTT 10 mM "natural abundance" CaCl2 5 mM "natural abundance" NaN3 0.02 % "natural abundance" H2O 95 % ? D2O 5 % ? stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 13C; U-100% 15N]" NH4OAc 20 mM "natural abundance" NaCl 100 mM "natural abundance" DTT 10 mM "natural abundance" CaCl2 5 mM "natural abundance" NaN3 0.02 % "natural abundance" D2O 100 % ? stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.15.0 loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task refinement stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "peak picking" stop_ save_ 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_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione" ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCA" _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CO)CA" _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNHA" _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D C(CO)NH" _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D H(CCO)NH" _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_3 save_ save_2D_1H-13C_(Arom)_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C (Arom) HSQC" _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_1 save_ save_2D_1H-15N_(NH2)_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N (NH2) HSQC" _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_2 save_ save_3D_1H-13C_(Aliph)_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C (Aliph) NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_(Arom)_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C (Arom) NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_(Aliph)_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C (Aliph) NOESY" _Sample_label $sample_3 save_ save_4D_1H-13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name "4D 1H-13C NOESY" _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_2 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 1 K pH 5.5 0.2 pH pressure 1 ? atm "ionic strength" 100 1 mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 5.5 0.2 pH pressure 1 ? atm "ionic strength" 100 1 mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label "2D 1H-15N HSQC" "3D 1H-15N NOESY" "3D 1H-13C (Aliph) NOESY" "3D 1H-13C (Arom) NOESY" stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YehR loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 GLY H H 8.67 0.02 1 2 2 GLY HA2 H 3.99 0.02 1 3 2 GLY HA3 H 3.99 0.02 1 4 2 GLY C C 178.2 0.2 1 5 2 GLY CA C 45.1 0.2 1 6 2 GLY N N 110.7 0.2 1 7 3 ASP H H 8.44 0.02 1 8 3 ASP HA H 4.65 0.02 1 9 3 ASP HB2 H 2.51 0.02 2 10 3 ASP HB3 H 2.66 0.02 2 11 3 ASP C C 175.5 0.2 1 12 3 ASP CA C 54.5 0.2 1 13 3 ASP CB C 41.7 0.2 1 14 3 ASP N N 120.2 0.2 1 15 4 LYS H H 8.43 0.02 1 16 4 LYS HA H 4.35 0.02 1 17 4 LYS HB2 H 1.75 0.02 2 18 4 LYS HB3 H 1.80 0.02 2 19 4 LYS HG2 H 1.39 0.02 1 20 4 LYS HG3 H 1.39 0.02 1 21 4 LYS HD2 H 1.64 0.02 1 22 4 LYS HD3 H 1.64 0.02 1 23 4 LYS HE2 H 2.95 0.02 1 24 4 LYS HE3 H 2.95 0.02 1 25 4 LYS C C 175.7 0.2 1 26 4 LYS CA C 55.6 0.2 1 27 4 LYS CB C 33.7 0.2 1 28 4 LYS CG C 24.8 0.2 1 29 4 LYS CD C 29.1 0.2 1 30 4 LYS CE C 42.2 0.2 1 31 4 LYS N N 120.2 0.2 1 32 5 GLU H H 8.50 0.02 1 33 5 GLU HA H 4.37 0.02 1 34 5 GLU HB2 H 1.80 0.02 1 35 5 GLU HB3 H 1.80 0.02 1 36 5 GLU HG2 H 1.99 0.02 2 37 5 GLU HG3 H 2.13 0.02 2 38 5 GLU C C 175.6 0.2 1 39 5 GLU CA C 56.7 0.2 1 40 5 GLU CB C 30.2 0.2 1 41 5 GLU CG C 36.9 0.2 1 42 5 GLU N N 121.7 0.2 1 43 6 GLU H H 8.75 0.02 1 44 6 GLU HA H 4.47 0.02 1 45 6 GLU HB2 H 0.80 0.02 2 46 6 GLU HB3 H 1.76 0.02 2 47 6 GLU HG2 H 2.03 0.02 1 48 6 GLU HG3 H 2.03 0.02 1 49 6 GLU C C 173.6 0.2 1 50 6 GLU CA C 55.0 0.2 1 51 6 GLU CB C 33.1 0.2 1 52 6 GLU CG C 36.7 0.2 1 53 6 GLU N N 124.6 0.2 1 54 7 SER H H 8.34 0.02 1 55 7 SER HA H 6.05 0.02 1 56 7 SER HB2 H 3.67 0.02 1 57 7 SER HB3 H 3.67 0.02 1 58 7 SER C C 174.3 0.2 1 59 7 SER CA C 56.9 0.2 1 60 7 SER CB C 66.7 0.2 1 61 7 SER N N 111.5 0.2 1 62 8 LYS H H 8.97 0.02 1 63 8 LYS HA H 4.72 0.02 1 64 8 LYS HB2 H 1.77 0.02 2 65 8 LYS HB3 H 1.87 0.02 2 66 8 LYS HG2 H 1.64 0.02 2 67 8 LYS HG3 H 1.44 0.02 2 68 8 LYS HD2 H 1.49 0.02 1 69 8 LYS HD3 H 1.49 0.02 1 70 8 LYS HE2 H 2.88 0.02 1 71 8 LYS HE3 H 2.88 0.02 1 72 8 LYS C C 173.2 0.2 1 73 8 LYS CA C 56.4 0.2 1 74 8 LYS CB C 38.6 0.2 1 75 8 LYS CG C 26.2 0.2 1 76 8 LYS CD C 29.7 0.2 1 77 8 LYS CE C 41.8 0.2 1 78 8 LYS N N 122.1 0.2 1 79 9 LYS H H 8.87 0.02 1 80 9 LYS HA H 5.58 0.02 1 81 9 LYS HB2 H 1.62 0.02 2 82 9 LYS HB3 H 1.70 0.02 2 83 9 LYS HG2 H 1.12 0.02 2 84 9 LYS HG3 H 1.43 0.02 2 85 9 LYS HD2 H 1.49 0.02 1 86 9 LYS HD3 H 1.49 0.02 1 87 9 LYS HE2 H 2.76 0.02 1 88 9 LYS HE3 H 2.76 0.02 1 89 9 LYS C C 173.7 0.2 1 90 9 LYS CA C 54.8 0.2 1 91 9 LYS CB C 36.8 0.2 1 92 9 LYS CG C 25.4 0.2 1 93 9 LYS CD C 29.3 0.2 1 94 9 LYS CE C 42.4 0.2 1 95 9 LYS N N 125.5 0.2 1 96 10 PHE H H 9.56 0.02 1 97 10 PHE HA H 5.45 0.02 1 98 10 PHE HB2 H 2.88 0.02 2 99 10 PHE HB3 H 3.11 0.02 2 100 10 PHE HD1 H 7.06 0.02 1 101 10 PHE HD2 H 7.06 0.02 1 102 10 PHE HE1 H 7.00 0.02 1 103 10 PHE HE2 H 7.00 0.02 1 104 10 PHE HZ H 7.11 0.02 1 105 10 PHE C C 175.3 0.2 1 106 10 PHE CA C 56.4 0.2 1 107 10 PHE CB C 44.9 0.2 1 108 10 PHE CD1 C 132.0 0.02 1 109 10 PHE CD2 C 132.0 0.02 1 110 10 PHE CE1 C 131.6 0.02 1 111 10 PHE CE2 C 131.6 0.02 1 112 10 PHE CZ C 129.6 0.2 1 113 10 PHE N N 122.8 0.2 1 114 11 SER H H 9.51 0.02 1 115 11 SER HA H 5.91 0.02 1 116 11 SER HB2 H 3.67 0.02 2 117 11 SER HB3 H 3.96 0.02 2 118 11 SER C C 173.2 0.2 1 119 11 SER CA C 57.1 0.2 1 120 11 SER CB C 67.1 0.2 1 121 11 SER N N 114.9 0.2 1 122 12 ALA H H 8.86 0.02 1 123 12 ALA HA H 4.37 0.02 1 124 12 ALA HB H 0.30 0.02 1 125 12 ALA C C 174.9 0.2 1 126 12 ALA CA C 51.9 0.2 1 127 12 ALA CB C 21.4 0.2 1 128 12 ALA N N 123.5 0.2 1 129 13 ASN H H 8.44 0.02 1 130 13 ASN HA H 5.16 0.02 1 131 13 ASN HB2 H 2.52 0.02 2 132 13 ASN HB3 H 2.76 0.02 2 133 13 ASN HD21 H 7.51 0.02 2 134 13 ASN HD22 H 6.64 0.02 2 135 13 ASN C C 174.5 0.2 1 136 13 ASN CA C 52.4 0.2 1 137 13 ASN CB C 39.4 0.2 1 138 13 ASN CG C 176.5 0.2 1 139 13 ASN N N 119.2 0.2 1 140 13 ASN ND2 N 110.9 0.2 1 141 14 LEU H H 8.42 0.02 1 142 14 LEU HA H 4.63 0.02 1 143 14 LEU HB2 H 1.50 0.02 1 144 14 LEU HB3 H 1.50 0.02 1 145 14 LEU HG H 1.36 0.02 1 146 14 LEU HD1 H 0.79 0.02 2 147 14 LEU HD2 H 0.85 0.02 2 148 14 LEU C C 176.7 0.2 1 149 14 LEU CA C 53.3 0.2 1 150 14 LEU CB C 42.6 0.2 1 151 14 LEU CG C 26.7 0.2 1 152 14 LEU CD1 C 23.8 0.02 2 153 14 LEU CD2 C 25.0 0.02 2 154 14 LEU N N 124.6 0.2 1 155 15 ASN H H 9.34 0.02 1 156 15 ASN HA H 4.38 0.02 1 157 15 ASN HB2 H 2.74 0.02 2 158 15 ASN HB3 H 3.05 0.02 2 159 15 ASN HD21 H 7.74 0.02 2 160 15 ASN HD22 H 7.00 0.02 2 161 15 ASN C C 175.1 0.2 1 162 15 ASN CA C 54.1 0.2 1 163 15 ASN CB C 37.6 0.2 1 164 15 ASN CG C 178.0 0.2 1 165 15 ASN N N 122.9 0.2 1 166 15 ASN ND2 N 113.5 0.2 1 167 16 GLY H H 8.37 0.02 1 168 16 GLY HA2 H 3.72 0.02 2 169 16 GLY HA3 H 4.31 0.02 2 170 16 GLY C C 174.5 0.2 1 171 16 GLY CA C 45.8 0.2 1 172 16 GLY N N 105.8 0.2 1 173 17 THR H H 7.77 0.02 1 174 17 THR HA H 4.69 0.02 1 175 17 THR HB H 4.14 0.02 1 176 17 THR HG2 H 1.13 0.02 1 177 17 THR C C 172.6 0.2 1 178 17 THR CA C 61.6 0.2 1 179 17 THR CB C 70.6 0.2 1 180 17 THR CG2 C 21.9 0.2 1 181 17 THR N N 117.3 0.2 1 182 18 GLU H H 8.20 0.02 1 183 18 GLU HA H 4.73 0.02 1 184 18 GLU HB2 H 1.87 0.02 2 185 18 GLU HB3 H 2.01 0.02 2 186 18 GLU HG2 H 2.10 0.02 2 187 18 GLU HG3 H 2.20 0.02 2 188 18 GLU C C 175.0 0.2 1 189 18 GLU CA C 56.1 0.2 1 190 18 GLU CB C 31.5 0.2 1 191 18 GLU CG C 36.1 0.2 1 192 18 GLU N N 126.5 0.2 1 193 19 ILE H H 8.85 0.02 1 194 19 ILE HA H 5.03 0.02 1 195 19 ILE HB H 1.71 0.02 1 196 19 ILE HG12 H 1.11 0.02 2 197 19 ILE HG13 H 1.59 0.02 2 198 19 ILE HG2 H 1.03 0.02 1 199 19 ILE HD1 H 0.92 0.02 1 200 19 ILE C C 174.0 0.2 1 201 19 ILE CA C 60.8 0.2 1 202 19 ILE CB C 41.9 0.2 1 203 19 ILE CG1 C 27.9 0.2 1 204 19 ILE CG2 C 17.1 0.2 1 205 19 ILE CD1 C 15.0 0.2 1 206 19 ILE N N 125.7 0.2 1 207 20 ALA H H 8.84 0.02 1 208 20 ALA HA H 5.63 0.02 1 209 20 ALA HB H 1.39 0.02 1 210 20 ALA C C 176.8 0.2 1 211 20 ALA CA C 50.4 0.2 1 212 20 ALA CB C 21.9 0.2 1 213 20 ALA N N 129.0 0.2 1 214 21 ILE H H 9.52 0.02 1 215 21 ILE HA H 4.84 0.02 1 216 21 ILE HB H 1.34 0.02 1 217 21 ILE HG12 H 0.73 0.02 2 218 21 ILE HG13 H 1.35 0.02 2 219 21 ILE HG2 H 0.26 0.02 1 220 21 ILE HD1 H 0.34 0.02 1 221 21 ILE C C 174.5 0.2 1 222 21 ILE CA C 60.3 0.2 1 223 21 ILE CB C 41.3 0.2 1 224 21 ILE CG1 C 27.7 0.2 1 225 21 ILE CG2 C 17.3 0.2 1 226 21 ILE CD1 C 13.9 0.2 1 227 21 ILE N N 124.4 0.2 1 228 22 THR H H 9.25 0.02 1 229 22 THR HA H 5.17 0.02 1 230 22 THR HB H 3.89 0.02 1 231 22 THR HG2 H 1.09 0.02 1 232 22 THR C C 173.8 0.2 1 233 22 THR CA C 61.8 0.2 1 234 22 THR CB C 70.6 0.2 1 235 22 THR CG2 C 21.0 0.2 1 236 22 THR N N 123.1 0.2 1 237 23 TYR H H 9.52 0.02 1 238 23 TYR HA H 5.32 0.02 1 239 23 TYR HB2 H 2.85 0.02 2 240 23 TYR HB3 H 3.08 0.02 2 241 23 TYR HD1 H 7.06 0.02 1 242 23 TYR HD2 H 7.06 0.02 1 243 23 TYR HE1 H 6.56 0.02 1 244 23 TYR HE2 H 6.56 0.02 1 245 23 TYR C C 175.1 0.2 1 246 23 TYR CA C 57.5 0.2 1 247 23 TYR CB C 42.2 0.2 1 248 23 TYR CD1 C 132.2 0.02 1 249 23 TYR CD2 C 132.2 0.02 1 250 23 TYR CE1 C 118.0 0.02 1 251 23 TYR CE2 C 118.0 0.02 1 252 23 TYR N N 126.3 0.2 1 253 24 VAL H H 8.73 0.02 1 254 24 VAL HA H 5.08 0.02 1 255 24 VAL HB H 1.87 0.02 1 256 24 VAL HG1 H 0.96 0.02 2 257 24 VAL HG2 H 0.94 0.02 2 258 24 VAL C C 175.5 0.2 1 259 24 VAL CA C 61.5 0.2 1 260 24 VAL CB C 33.4 0.2 1 261 24 VAL CG1 C 21.3 0.02 2 262 24 VAL CG2 C 20.8 0.02 2 263 24 VAL N N 122.7 0.2 1 264 25 TYR H H 9.34 0.02 1 265 25 TYR HA H 5.53 0.02 1 266 25 TYR HB2 H 2.72 0.02 1 267 25 TYR HB3 H 2.72 0.02 1 268 25 TYR HD1 H 6.95 0.02 1 269 25 TYR HD2 H 6.95 0.02 1 270 25 TYR HE1 H 6.59 0.02 1 271 25 TYR HE2 H 6.59 0.02 1 272 25 TYR C C 171.8 0.2 1 273 25 TYR CA C 55.3 0.2 1 274 25 TYR CB C 42.7 0.2 1 275 25 TYR CD1 C 134.2 0.02 1 276 25 TYR CD2 C 134.2 0.02 1 277 25 TYR CE1 C 117.8 0.02 1 278 25 TYR CE2 C 117.8 0.02 1 279 25 TYR N N 126.1 0.2 1 280 26 LYS H H 8.75 0.02 1 281 26 LYS HA H 4.63 0.02 1 282 26 LYS HB2 H 1.55 0.02 2 283 26 LYS HB3 H 1.76 0.02 2 284 26 LYS HG2 H 1.23 0.02 1 285 26 LYS HG3 H 1.23 0.02 1 286 26 LYS HD2 H 1.64 0.02 1 287 26 LYS HD3 H 1.64 0.02 1 288 26 LYS HE2 H 2.90 0.02 1 289 26 LYS HE3 H 2.90 0.02 1 290 26 LYS C C 177.0 0.2 1 291 26 LYS CA C 55.7 0.2 1 292 26 LYS CB C 35.7 0.2 1 293 26 LYS CG C 24.8 0.2 1 294 26 LYS CD C 29.5 0.2 1 295 26 LYS CE C 42.1 0.2 1 296 26 LYS N N 120.2 0.2 1 297 27 GLY H H 9.64 0.02 1 298 27 GLY HA2 H 3.74 0.02 2 299 27 GLY HA3 H 4.05 0.02 2 300 27 GLY C C 174.0 0.2 1 301 27 GLY CA C 47.4 0.2 1 302 27 GLY N N 120.3 0.2 1 303 28 ASP H H 8.96 0.02 1 304 28 ASP HA H 4.75 0.02 1 305 28 ASP HB2 H 2.71 0.02 1 306 28 ASP HB3 H 2.71 0.02 1 307 28 ASP C C 175.6 0.2 1 308 28 ASP CA C 54.1 0.2 1 309 28 ASP CB C 42.2 0.2 1 310 28 ASP N N 125.1 0.2 1 311 29 LYS H H 7.94 0.02 1 312 29 LYS HA H 4.53 0.02 1 313 29 LYS HB2 H 1.85 0.02 2 314 29 LYS HB3 H 1.99 0.02 2 315 29 LYS HG2 H 1.32 0.02 2 316 29 LYS HG3 H 1.49 0.02 2 317 29 LYS HD2 H 1.68 0.02 1 318 29 LYS HD3 H 1.68 0.02 1 319 29 LYS HE2 H 2.92 0.02 1 320 29 LYS HE3 H 2.92 0.02 1 321 29 LYS C C 175.7 0.2 1 322 29 LYS CA C 56.0 0.2 1 323 29 LYS CB C 34.7 0.2 1 324 29 LYS CG C 25.1 0.2 1 325 29 LYS CD C 28.8 0.2 1 326 29 LYS CE C 42.1 0.2 1 327 29 LYS N N 120.4 0.2 1 328 30 VAL H H 8.46 0.02 1 329 30 VAL HA H 3.93 0.02 1 330 30 VAL HB H 1.88 0.02 1 331 30 VAL HG1 H 1.07 0.02 2 332 30 VAL HG2 H 0.76 0.02 2 333 30 VAL C C 174.8 0.2 1 334 30 VAL CA C 64.0 0.2 1 335 30 VAL CB C 32.0 0.2 1 336 30 VAL CG1 C 23.2 0.02 2 337 30 VAL CG2 C 22.4 0.02 2 338 30 VAL N N 124.6 0.2 1 339 31 LEU H H 9.64 0.02 1 340 31 LEU HA H 4.55 0.02 1 341 31 LEU HB2 H 1.56 0.02 2 342 31 LEU HB3 H 1.67 0.02 2 343 31 LEU HG H 1.72 0.02 1 344 31 LEU HD1 H 0.88 0.02 2 345 31 LEU HD2 H 0.82 0.02 2 346 31 LEU C C 178.0 0.2 1 347 31 LEU CA C 56.0 0.2 1 348 31 LEU CB C 43.3 0.2 1 349 31 LEU CG C 27.4 0.2 1 350 31 LEU CD1 C 25.9 0.02 2 351 31 LEU CD2 C 22.5 0.02 2 352 31 LEU N N 127.0 0.2 1 353 32 LYS H H 8.10 0.02 1 354 32 LYS HA H 5.36 0.02 1 355 32 LYS HB2 H 1.73 0.02 1 356 32 LYS HB3 H 1.73 0.02 1 357 32 LYS HG2 H 1.37 0.02 1 358 32 LYS HG3 H 1.37 0.02 1 359 32 LYS HD2 H 1.56 0.02 1 360 32 LYS HD3 H 1.56 0.02 1 361 32 LYS HE2 H 2.80 0.02 1 362 32 LYS HE3 H 2.80 0.02 1 363 32 LYS C C 173.9 0.2 1 364 32 LYS CA C 55.3 0.2 1 365 32 LYS CB C 37.8 0.2 1 366 32 LYS CG C 25.2 0.2 1 367 32 LYS CD C 29.3 0.2 1 368 32 LYS CE C 41.9 0.2 1 369 32 LYS N N 118.0 0.2 1 370 33 GLN H H 8.68 0.02 1 371 33 GLN HA H 4.98 0.02 1 372 33 GLN HB2 H 1.84 0.02 1 373 33 GLN HB3 H 1.84 0.02 1 374 33 GLN HG2 H 1.67 0.02 1 375 33 GLN HG3 H 1.67 0.02 1 376 33 GLN HE21 H 6.87 0.02 2 377 33 GLN HE22 H 6.61 0.02 2 378 33 GLN C C 174.3 0.2 1 379 33 GLN CA C 54.4 0.2 1 380 33 GLN CB C 33.9 0.2 1 381 33 GLN CG C 33.8 0.2 1 382 33 GLN CD C 177.9 0.2 1 383 33 GLN N N 121.6 0.2 1 384 33 GLN NE2 N 108.6 0.2 1 385 34 SER H H 9.12 0.02 1 386 34 SER HA H 5.63 0.02 1 387 34 SER HB2 H 3.63 0.02 2 388 34 SER HB3 H 3.85 0.02 2 389 34 SER C C 172.8 0.2 1 390 34 SER CA C 56.7 0.2 1 391 34 SER CB C 64.7 0.2 1 392 34 SER N N 122.7 0.2 1 393 35 SER H H 9.67 0.02 1 394 35 SER HA H 5.54 0.02 1 395 35 SER HB2 H 3.64 0.02 1 396 35 SER HB3 H 3.64 0.02 1 397 35 SER C C 173.4 0.2 1 398 35 SER CA C 56.4 0.2 1 399 35 SER CB C 66.3 0.2 1 400 35 SER N N 120.5 0.2 1 401 36 GLU H H 9.28 0.02 1 402 36 GLU HA H 5.17 0.02 1 403 36 GLU HB2 H 1.93 0.02 1 404 36 GLU HB3 H 1.93 0.02 1 405 36 GLU HG2 H 1.96 0.02 1 406 36 GLU HG3 H 1.96 0.02 1 407 36 GLU C C 175.0 0.2 1 408 36 GLU CA C 55.6 0.2 1 409 36 GLU CB C 33.5 0.2 1 410 36 GLU CG C 36.7 0.2 1 411 36 GLU N N 126.1 0.2 1 412 37 THR H H 8.82 0.02 1 413 37 THR HA H 5.21 0.02 1 414 37 THR HB H 3.98 0.02 1 415 37 THR HG2 H 1.12 0.02 1 416 37 THR C C 173.1 0.2 1 417 37 THR CA C 61.8 0.2 1 418 37 THR CB C 71.1 0.2 1 419 37 THR CG2 C 21.2 0.2 1 420 37 THR N N 123.9 0.2 1 421 38 LYS H H 9.05 0.02 1 422 38 LYS HA H 5.10 0.02 1 423 38 LYS HB2 H 1.28 0.02 2 424 38 LYS HB3 H 1.58 0.02 2 425 38 LYS HG2 H 0.90 0.02 2 426 38 LYS HG3 H 1.17 0.02 2 427 38 LYS HD2 H 0.85 0.02 2 428 38 LYS HD3 H 1.06 0.02 2 429 38 LYS HE2 H 2.25 0.02 2 430 38 LYS HE3 H 2.36 0.02 2 431 38 LYS C C 175.3 0.2 1 432 38 LYS CA C 55.8 0.2 1 433 38 LYS CB C 34.5 0.2 1 434 38 LYS CG C 25.3 0.2 1 435 38 LYS CD C 29.1 0.2 1 436 38 LYS CE C 41.3 0.2 1 437 38 LYS N N 127.0 0.2 1 438 39 ILE H H 9.47 0.02 1 439 39 ILE HA H 4.39 0.02 1 440 39 ILE HB H 1.77 0.02 1 441 39 ILE HG12 H 1.06 0.02 2 442 39 ILE HG13 H 1.44 0.02 2 443 39 ILE HG2 H 0.92 0.02 1 444 39 ILE HD1 H 0.82 0.02 1 445 39 ILE C C 176.1 0.2 1 446 39 ILE CA C 60.6 0.2 1 447 39 ILE CB C 41.0 0.2 1 448 39 ILE CG1 C 27.8 0.2 1 449 39 ILE CG2 C 18.3 0.2 1 450 39 ILE CD1 C 14.7 0.2 1 451 39 ILE N N 127.4 0.2 1 452 40 GLN H H 9.31 0.02 1 453 40 GLN HA H 4.29 0.02 1 454 40 GLN HB2 H 2.08 0.02 2 455 40 GLN HB3 H 2.47 0.02 2 456 40 GLN HG2 H 2.55 0.02 1 457 40 GLN HG3 H 2.55 0.02 1 458 40 GLN HE21 H 7.65 0.02 2 459 40 GLN HE22 H 6.48 0.02 2 460 40 GLN C C 179.0 0.2 1 461 40 GLN CA C 56.0 0.2 1 462 40 GLN CB C 27.8 0.2 1 463 40 GLN CG C 33.0 0.2 1 464 40 GLN CD C 179.1 0.2 1 465 40 GLN N N 125.5 0.2 1 466 40 GLN NE2 N 111.3 0.2 1 467 41 PHE H H 8.89 0.02 1 468 41 PHE HA H 4.47 0.02 1 469 41 PHE HB2 H 3.02 0.02 2 470 41 PHE HB3 H 3.54 0.02 2 471 41 PHE HD1 H 6.85 0.02 1 472 41 PHE HD2 H 6.85 0.02 1 473 41 PHE HE1 H 7.08 0.02 1 474 41 PHE HE2 H 7.08 0.02 1 475 41 PHE HZ H 7.32 0.02 1 476 41 PHE C C 178.9 0.2 1 477 41 PHE CA C 57.5 0.2 1 478 41 PHE CB C 34.9 0.2 1 479 41 PHE CD1 C 127.7 0.02 1 480 41 PHE CD2 C 127.7 0.02 1 481 41 PHE CE1 C 131.1 0.02 1 482 41 PHE CE2 C 131.1 0.02 1 483 41 PHE CZ C 130.1 0.2 1 484 41 PHE N N 126.5 0.2 1 485 42 ALA H H 9.06 0.02 1 486 42 ALA HA H 4.32 0.02 1 487 42 ALA HB H 1.51 0.02 1 488 42 ALA C C 180.3 0.2 1 489 42 ALA CA C 54.9 0.2 1 490 42 ALA CB C 18.3 0.2 1 491 42 ALA N N 119.7 0.2 1 492 43 SER H H 7.50 0.02 1 493 43 SER HA H 4.42 0.02 1 494 43 SER HB2 H 4.14 0.02 1 495 43 SER HB3 H 4.14 0.02 1 496 43 SER C C 175.0 0.2 1 497 43 SER CA C 61.0 0.2 1 498 43 SER CB C 63.6 0.2 1 499 43 SER N N 112.2 0.2 1 500 44 ILE H H 7.30 0.02 1 501 44 ILE HA H 4.73 0.02 1 502 44 ILE HB H 2.33 0.02 1 503 44 ILE HG12 H 0.83 0.02 2 504 44 ILE HG13 H 1.40 0.02 2 505 44 ILE HG2 H 0.89 0.02 1 506 44 ILE HD1 H 0.89 0.02 1 507 44 ILE C C 176.4 0.2 1 508 44 ILE CA C 60.7 0.2 1 509 44 ILE CB C 38.6 0.2 1 510 44 ILE CG1 C 26.5 0.2 1 511 44 ILE CG2 C 17.7 0.2 1 512 44 ILE CD1 C 14.0 0.2 1 513 44 ILE N N 111.4 0.2 1 514 45 GLY H H 7.64 0.02 1 515 45 GLY HA2 H 3.86 0.02 2 516 45 GLY HA3 H 3.97 0.02 2 517 45 GLY C C 173.5 0.2 1 518 45 GLY CA C 46.6 0.2 1 519 45 GLY N N 110.8 0.2 1 520 46 ALA H H 7.78 0.02 1 521 46 ALA HA H 4.57 0.02 1 522 46 ALA HB H 1.01 0.02 1 523 46 ALA C C 176.8 0.2 1 524 46 ALA CA C 50.7 0.2 1 525 46 ALA CB C 20.3 0.2 1 526 46 ALA N N 121.1 0.2 1 527 47 THR H H 9.33 0.02 1 528 47 THR HA H 4.47 0.02 1 529 47 THR HB H 4.31 0.02 1 530 47 THR HG2 H 1.23 0.02 1 531 47 THR C C 174.5 0.2 1 532 47 THR CA C 63.4 0.2 1 533 47 THR CB C 69.6 0.2 1 534 47 THR CG2 C 21.8 0.2 1 535 47 THR N N 114.8 0.2 1 536 48 THR H H 7.69 0.02 1 537 48 THR HA H 4.79 0.02 1 538 48 THR HB H 4.60 0.02 1 539 48 THR HG2 H 1.22 0.02 1 540 48 THR C C 174.6 0.2 1 541 48 THR CA C 58.9 0.2 1 542 48 THR CB C 73.7 0.2 1 543 48 THR CG2 C 21.7 0.2 1 544 48 THR N N 110.4 0.2 1 545 49 LYS H H 9.14 0.02 1 546 49 LYS HA H 3.53 0.02 1 547 49 LYS HB2 H 1.63 0.02 2 548 49 LYS HB3 H 1.80 0.02 2 549 49 LYS HG2 H 1.21 0.02 2 550 49 LYS HG3 H 1.38 0.02 2 551 49 LYS HD2 H 1.50 0.02 1 552 49 LYS HD3 H 1.50 0.02 1 553 49 LYS HE2 H 2.75 0.02 2 554 49 LYS HE3 H 2.85 0.02 2 555 49 LYS C C 177.5 0.2 1 556 49 LYS CA C 59.1 0.2 1 557 49 LYS CB C 31.7 0.2 1 558 49 LYS CG C 23.8 0.2 1 559 49 LYS CD C 29.4 0.2 1 560 49 LYS CE C 41.7 0.2 1 561 49 LYS N N 120.0 0.2 1 562 50 GLU H H 8.30 0.02 1 563 50 GLU HA H 3.77 0.02 1 564 50 GLU HB2 H 1.77 0.02 2 565 50 GLU HB3 H 1.97 0.02 2 566 50 GLU HG2 H 2.11 0.02 2 567 50 GLU HG3 H 2.36 0.02 2 568 50 GLU C C 179.2 0.2 1 569 50 GLU CA C 60.3 0.2 1 570 50 GLU CB C 28.5 0.2 1 571 50 GLU CG C 37.2 0.2 1 572 50 GLU N N 120.6 0.2 1 573 51 ASP H H 7.63 0.02 1 574 51 ASP HA H 4.29 0.02 1 575 51 ASP HB2 H 2.75 0.02 1 576 51 ASP HB3 H 2.75 0.02 1 577 51 ASP C C 178.7 0.2 1 578 51 ASP CA C 56.7 0.2 1 579 51 ASP CB C 41.0 0.2 1 580 51 ASP N N 119.7 0.2 1 581 52 ALA H H 7.63 0.02 1 582 52 ALA HA H 3.70 0.02 1 583 52 ALA HB H 0.83 0.02 1 584 52 ALA C C 178.7 0.2 1 585 52 ALA CA C 54.8 0.2 1 586 52 ALA CB C 19.0 0.2 1 587 52 ALA N N 122.4 0.2 1 588 53 ALA H H 8.13 0.02 1 589 53 ALA HA H 4.44 0.02 1 590 53 ALA HB H 1.19 0.02 1 591 53 ALA C C 179.9 0.2 1 592 53 ALA CA C 54.8 0.2 1 593 53 ALA CB C 18.2 0.2 1 594 53 ALA N N 120.4 0.2 1 595 54 LYS H H 7.27 0.02 1 596 54 LYS HA H 4.01 0.02 1 597 54 LYS HB2 H 1.92 0.02 1 598 54 LYS HB3 H 1.92 0.02 1 599 54 LYS HG2 H 1.43 0.02 1 600 54 LYS HG3 H 1.43 0.02 1 601 54 LYS HD2 H 1.67 0.02 1 602 54 LYS HD3 H 1.67 0.02 1 603 54 LYS HE2 H 2.94 0.02 1 604 54 LYS HE3 H 2.94 0.02 1 605 54 LYS C C 178.9 0.2 1 606 54 LYS CA C 59.1 0.2 1 607 54 LYS CB C 32.1 0.2 1 608 54 LYS CG C 25.0 0.2 1 609 54 LYS CD C 29.0 0.2 1 610 54 LYS CE C 42.1 0.2 1 611 54 LYS N N 116.1 0.2 1 612 55 THR H H 7.42 0.02 1 613 55 THR HA H 4.08 0.02 1 614 55 THR HB H 4.15 0.02 1 615 55 THR HG2 H 1.25 0.02 1 616 55 THR C C 175.7 0.2 1 617 55 THR CA C 65.5 0.2 1 618 55 THR CB C 69.1 0.2 1 619 55 THR CG2 C 22.1 0.2 1 620 55 THR N N 114.0 0.2 1 621 56 LEU H H 8.54 0.02 1 622 56 LEU HA H 4.35 0.02 1 623 56 LEU HB2 H 1.54 0.02 2 624 56 LEU HB3 H 1.95 0.02 2 625 56 LEU HG H 1.83 0.02 1 626 56 LEU HD1 H 1.26 0.02 2 627 56 LEU HD2 H 0.87 0.02 2 628 56 LEU C C 178.3 0.2 1 629 56 LEU CA C 56.6 0.2 1 630 56 LEU CB C 42.5 0.2 1 631 56 LEU CG C 27.1 0.2 1 632 56 LEU CD1 C 25.1 0.02 2 633 56 LEU CD2 C 22.6 0.02 2 634 56 LEU N N 118.8 0.2 1 635 57 GLU H H 8.65 0.02 1 636 57 GLU HA H 4.16 0.02 1 637 57 GLU HB2 H 2.13 0.02 2 638 57 GLU HB3 H 2.24 0.02 2 639 57 GLU HG2 H 2.42 0.02 2 640 57 GLU HG3 H 2.52 0.02 2 641 57 GLU CA C 61.5 0.2 1 642 57 GLU CB C 26.5 0.2 1 643 57 GLU CG C 36.6 0.2 1 644 57 GLU N N 120.8 0.2 1 645 58 PRO HA H 4.36 0.02 1 646 58 PRO HB2 H 1.77 0.02 2 647 58 PRO HB3 H 2.38 0.02 2 648 58 PRO HG2 H 1.96 0.02 2 649 58 PRO HG3 H 2.10 0.02 2 650 58 PRO HD2 H 3.53 0.02 2 651 58 PRO HD3 H 3.65 0.02 2 652 58 PRO C C 178.9 0.2 1 653 58 PRO CA C 66.0 0.2 1 654 58 PRO CB C 31.2 0.2 1 655 58 PRO CG C 28.1 0.2 1 656 58 PRO CD C 51.0 0.2 1 657 59 LEU H H 7.22 0.02 1 658 59 LEU HA H 4.14 0.02 1 659 59 LEU HB2 H 1.78 0.02 2 660 59 LEU HB3 H 1.95 0.02 2 661 59 LEU HG H 1.86 0.02 1 662 59 LEU HD1 H 0.95 0.02 2 663 59 LEU HD2 H 0.88 0.02 2 664 59 LEU C C 178.6 0.2 1 665 59 LEU CA C 57.3 0.2 1 666 59 LEU CB C 41.2 0.2 1 667 59 LEU CG C 27.0 0.2 1 668 59 LEU CD1 C 24.9 0.02 2 669 59 LEU CD2 C 23.1 0.02 2 670 59 LEU N N 116.7 0.2 1 671 60 SER H H 7.74 0.02 1 672 60 SER HA H 4.32 0.02 1 673 60 SER HB2 H 4.00 0.02 1 674 60 SER HB3 H 4.00 0.02 1 675 60 SER C C 176.6 0.2 1 676 60 SER CA C 60.7 0.2 1 677 60 SER CB C 63.9 0.2 1 678 60 SER N N 113.5 0.2 1 679 61 ALA H H 7.65 0.02 1 680 61 ALA HA H 4.02 0.02 1 681 61 ALA HB H 1.47 0.02 1 682 61 ALA C C 179.6 0.2 1 683 61 ALA CA C 54.9 0.2 1 684 61 ALA CB C 18.3 0.2 1 685 61 ALA N N 122.2 0.2 1 686 62 LYS H H 7.51 0.02 1 687 62 LYS HA H 3.99 0.02 1 688 62 LYS HB2 H 1.60 0.02 2 689 62 LYS HB3 H 1.91 0.02 2 690 62 LYS HG2 H 0.67 0.02 2 691 62 LYS HG3 H 1.17 0.02 2 692 62 LYS HD2 H 1.48 0.02 1 693 62 LYS HD3 H 1.48 0.02 1 694 62 LYS HE2 H 2.80 0.02 1 695 62 LYS HE3 H 2.80 0.02 1 696 62 LYS C C 176.4 0.2 1 697 62 LYS CA C 58.1 0.2 1 698 62 LYS CB C 31.7 0.2 1 699 62 LYS CG C 23.5 0.2 1 700 62 LYS CD C 29.2 0.2 1 701 62 LYS CE C 42.1 0.2 1 702 62 LYS N N 115.0 0.2 1 703 63 TYR H H 7.43 0.02 1 704 63 TYR HA H 4.34 0.02 1 705 63 TYR HB2 H 2.67 0.02 2 706 63 TYR HB3 H 3.13 0.02 2 707 63 TYR HD1 H 6.98 0.02 1 708 63 TYR HD2 H 6.98 0.02 1 709 63 TYR HE1 H 6.76 0.02 1 710 63 TYR HE2 H 6.76 0.02 1 711 63 TYR C C 175.9 0.2 1 712 63 TYR CA C 58.5 0.2 1 713 63 TYR CB C 39.4 0.2 1 714 63 TYR CD1 C 132.7 0.02 1 715 63 TYR CD2 C 132.7 0.02 1 716 63 TYR CE1 C 118.6 0.02 1 717 63 TYR CE2 C 118.6 0.02 1 718 63 TYR N N 114.4 0.2 1 719 64 LYS H H 7.25 0.02 1 720 64 LYS HA H 4.12 0.02 1 721 64 LYS HB2 H 1.86 0.02 1 722 64 LYS HB3 H 1.86 0.02 1 723 64 LYS HG2 H 1.58 0.02 1 724 64 LYS HG3 H 1.58 0.02 1 725 64 LYS HD2 H 1.71 0.02 1 726 64 LYS HD3 H 1.71 0.02 1 727 64 LYS HE2 H 2.98 0.02 1 728 64 LYS HE3 H 2.98 0.02 1 729 64 LYS C C 176.3 0.2 1 730 64 LYS CA C 56.9 0.2 1 731 64 LYS CB C 33.0 0.2 1 732 64 LYS CG C 24.7 0.2 1 733 64 LYS CD C 28.5 0.2 1 734 64 LYS CE C 42.3 0.2 1 735 64 LYS N N 117.8 0.2 1 736 65 ASN H H 8.87 0.02 1 737 65 ASN HA H 4.44 0.02 1 738 65 ASN HB2 H 2.87 0.02 2 739 65 ASN HB3 H 3.02 0.02 2 740 65 ASN HD21 H 7.74 0.02 2 741 65 ASN HD22 H 6.99 0.02 2 742 65 ASN C C 174.2 0.2 1 743 65 ASN CA C 54.1 0.2 1 744 65 ASN CB C 37.6 0.2 1 745 65 ASN CG C 178.4 0.2 1 746 65 ASN N N 115.1 0.2 1 747 65 ASN ND2 N 114.3 0.2 1 748 66 ILE H H 8.16 0.02 1 749 66 ILE HA H 4.18 0.02 1 750 66 ILE HB H 1.62 0.02 1 751 66 ILE HG12 H 0.86 0.02 2 752 66 ILE HG13 H 1.50 0.02 2 753 66 ILE HG2 H 0.83 0.02 1 754 66 ILE HD1 H 0.79 0.02 1 755 66 ILE C C 175.6 0.2 1 756 66 ILE CA C 60.6 0.2 1 757 66 ILE CB C 39.5 0.2 1 758 66 ILE CG1 C 26.4 0.2 1 759 66 ILE CG2 C 17.7 0.2 1 760 66 ILE CD1 C 14.0 0.2 1 761 66 ILE N N 119.8 0.2 1 762 67 ALA H H 8.64 0.02 1 763 67 ALA HA H 4.18 0.02 1 764 67 ALA HB H 1.40 0.02 1 765 67 ALA C C 178.2 0.2 1 766 67 ALA CA C 53.6 0.2 1 767 67 ALA CB C 18.1 0.2 1 768 67 ALA N N 131.8 0.2 1 769 68 GLY H H 8.80 0.02 1 770 68 GLY HA2 H 3.73 0.02 2 771 68 GLY HA3 H 3.94 0.02 2 772 68 GLY C C 172.5 0.2 1 773 68 GLY CA C 45.7 0.2 1 774 68 GLY N N 107.2 0.2 1 775 69 VAL H H 7.75 0.02 1 776 69 VAL HA H 4.94 0.02 1 777 69 VAL HB H 2.11 0.02 1 778 69 VAL HG1 H 0.88 0.02 2 779 69 VAL HG2 H 0.82 0.02 2 780 69 VAL C C 174.9 0.2 1 781 69 VAL CA C 60.9 0.2 1 782 69 VAL CB C 34.3 0.2 1 783 69 VAL CG1 C 21.9 0.02 2 784 69 VAL CG2 C 23.2 0.02 2 785 69 VAL N N 119.3 0.2 1 786 70 GLU H H 8.78 0.02 1 787 70 GLU HA H 4.75 0.02 1 788 70 GLU HB2 H 1.87 0.02 2 789 70 GLU HB3 H 1.95 0.02 2 790 70 GLU HG2 H 2.13 0.02 2 791 70 GLU HG3 H 2.23 0.02 2 792 70 GLU C C 173.9 0.2 1 793 70 GLU CA C 54.8 0.2 1 794 70 GLU CB C 33.1 0.2 1 795 70 GLU CG C 36.1 0.2 1 796 70 GLU N N 127.0 0.2 1 797 71 GLU H H 8.94 0.02 1 798 71 GLU HA H 5.30 0.02 1 799 71 GLU HB2 H 1.20 0.02 2 800 71 GLU HB3 H 1.93 0.02 2 801 71 GLU HG2 H 2.05 0.02 1 802 71 GLU HG3 H 2.05 0.02 1 803 71 GLU C C 173.8 0.2 1 804 71 GLU CA C 54.5 0.2 1 805 71 GLU CB C 30.9 0.2 1 806 71 GLU CG C 33.8 0.2 1 807 71 GLU N N 127.6 0.2 1 808 72 LYS H H 8.64 0.02 1 809 72 LYS HA H 4.41 0.02 1 810 72 LYS HB2 H 1.73 0.02 1 811 72 LYS HB3 H 1.73 0.02 1 812 72 LYS HG2 H 1.64 0.02 1 813 72 LYS HG3 H 1.64 0.02 1 814 72 LYS HD2 H 1.37 0.02 1 815 72 LYS HD3 H 1.37 0.02 1 816 72 LYS HE2 H 2.91 0.02 1 817 72 LYS HE3 H 2.91 0.02 1 818 72 LYS C C 174.0 0.2 1 819 72 LYS CA C 56.1 0.2 1 820 72 LYS CB C 36.7 0.2 1 821 72 LYS CG C 28.9 0.2 1 822 72 LYS CD C 24.4 0.2 1 823 72 LYS CE C 42.0 0.2 1 824 72 LYS N N 123.9 0.2 1 825 73 LEU H H 8.61 0.02 1 826 73 LEU HA H 5.22 0.02 1 827 73 LEU HB2 H 1.31 0.02 2 828 73 LEU HB3 H 1.65 0.02 2 829 73 LEU HG H 1.40 0.02 1 830 73 LEU HD1 H 0.76 0.02 2 831 73 LEU HD2 H 0.70 0.02 2 832 73 LEU C C 176.3 0.2 1 833 73 LEU CA C 54.1 0.2 1 834 73 LEU CB C 44.8 0.2 1 835 73 LEU CG C 27.6 0.2 1 836 73 LEU CD1 C 25.1 0.02 2 837 73 LEU CD2 C 25.6 0.02 2 838 73 LEU N N 128.5 0.2 1 839 74 THR H H 8.88 0.02 1 840 74 THR HA H 4.55 0.02 1 841 74 THR HB H 4.12 0.02 1 842 74 THR HG2 H 1.11 0.02 1 843 74 THR C C 172.4 0.2 1 844 74 THR CA C 60.3 0.2 1 845 74 THR CB C 71.8 0.2 1 846 74 THR CG2 C 21.8 0.2 1 847 74 THR N N 116.7 0.2 1 848 75 TYR H H 8.82 0.02 1 849 75 TYR HA H 5.13 0.02 1 850 75 TYR HB2 H 2.80 0.02 2 851 75 TYR HB3 H 3.23 0.02 2 852 75 TYR HD1 H 7.08 0.02 1 853 75 TYR HD2 H 7.08 0.02 1 854 75 TYR HE1 H 6.56 0.02 1 855 75 TYR HE2 H 6.56 0.02 1 856 75 TYR C C 176.6 0.2 1 857 75 TYR CA C 58.1 0.2 1 858 75 TYR CB C 42.7 0.2 1 859 75 TYR CD1 C 132.9 0.02 1 860 75 TYR CD2 C 132.9 0.02 1 861 75 TYR CE1 C 117.4 0.02 1 862 75 TYR CE2 C 117.4 0.02 1 863 75 TYR N N 117.9 0.2 1 864 76 THR H H 8.59 0.02 1 865 76 THR HA H 4.64 0.02 1 866 76 THR HB H 4.35 0.02 1 867 76 THR HG2 H 0.72 0.02 1 868 76 THR C C 172.3 0.2 1 869 76 THR CA C 59.8 0.2 1 870 76 THR CB C 69.7 0.2 1 871 76 THR CG2 C 20.9 0.2 1 872 76 THR N N 115.6 0.2 1 873 77 ASP H H 8.17 0.02 1 874 77 ASP HA H 4.71 0.02 1 875 77 ASP HB2 H 2.68 0.02 2 876 77 ASP HB3 H 2.83 0.02 2 877 77 ASP C C 177.4 0.2 1 878 77 ASP CA C 56.1 0.2 1 879 77 ASP CB C 41.0 0.2 1 880 77 ASP N N 112.9 0.2 1 881 78 THR H H 7.54 0.02 1 882 78 THR HA H 4.20 0.02 1 883 78 THR HB H 4.30 0.02 1 884 78 THR HG2 H 1.09 0.02 1 885 78 THR C C 172.9 0.2 1 886 78 THR CA C 61.8 0.2 1 887 78 THR CB C 71.3 0.2 1 888 78 THR CG2 C 21.8 0.2 1 889 78 THR N N 104.8 0.2 1 890 79 TYR H H 6.56 0.02 1 891 79 TYR HA H 4.53 0.02 1 892 79 TYR HB2 H 2.58 0.02 2 893 79 TYR HB3 H 2.77 0.02 2 894 79 TYR HD1 H 6.73 0.02 1 895 79 TYR HD2 H 6.73 0.02 1 896 79 TYR HE1 H 6.68 0.02 1 897 79 TYR HE2 H 6.68 0.02 1 898 79 TYR C C 171.6 0.2 1 899 79 TYR CA C 56.9 0.2 1 900 79 TYR CB C 39.5 0.2 1 901 79 TYR CD1 C 134.0 0.02 1 902 79 TYR CD2 C 134.0 0.02 1 903 79 TYR CE1 C 117.8 0.02 1 904 79 TYR CE2 C 117.8 0.02 1 905 79 TYR N N 117.5 0.2 1 906 80 ALA H H 9.17 0.02 1 907 80 ALA HA H 5.18 0.02 1 908 80 ALA HB H 1.29 0.02 1 909 80 ALA C C 175.3 0.2 1 910 80 ALA CA C 49.2 0.2 1 911 80 ALA CB C 23.2 0.2 1 912 80 ALA N N 121.5 0.2 1 913 81 GLN H H 9.33 0.02 1 914 81 GLN HA H 5.46 0.02 1 915 81 GLN HB2 H 1.88 0.02 2 916 81 GLN HB3 H 1.96 0.02 2 917 81 GLN HG2 H 1.85 0.02 2 918 81 GLN HG3 H 2.04 0.02 2 919 81 GLN HE21 H 8.05 0.02 2 920 81 GLN HE22 H 6.61 0.02 2 921 81 GLN C C 173.7 0.2 1 922 81 GLN CA C 53.9 0.2 1 923 81 GLN CB C 32.7 0.2 1 924 81 GLN CG C 34.1 0.2 1 925 81 GLN CD C 179.1 0.2 1 926 81 GLN N N 123.2 0.2 1 927 81 GLN NE2 N 113.4 0.2 1 928 82 GLU H H 9.33 0.02 1 929 82 GLU HA H 5.21 0.02 1 930 82 GLU HB2 H 1.58 0.02 2 931 82 GLU HB3 H 2.12 0.02 2 932 82 GLU HG2 H 1.95 0.02 2 933 82 GLU HG3 H 2.17 0.02 2 934 82 GLU C C 175.2 0.2 1 935 82 GLU CA C 54.1 0.2 1 936 82 GLU CB C 31.7 0.2 1 937 82 GLU CG C 35.3 0.2 1 938 82 GLU N N 127.9 0.2 1 939 83 ASN H H 9.09 0.02 1 940 83 ASN HA H 5.79 0.02 1 941 83 ASN HB2 H 2.55 0.02 2 942 83 ASN HB3 H 2.73 0.02 2 943 83 ASN HD21 H 7.51 0.02 2 944 83 ASN HD22 H 7.47 0.02 2 945 83 ASN C C 173.9 0.2 1 946 83 ASN CA C 52.6 0.2 1 947 83 ASN CB C 40.9 0.2 1 948 83 ASN CG C 176.9 0.2 1 949 83 ASN N N 130.4 0.2 1 950 83 ASN ND2 N 112.7 0.2 1 951 84 VAL H H 8.68 0.02 1 952 84 VAL HA H 4.78 0.02 1 953 84 VAL HB H 1.84 0.02 1 954 84 VAL HG1 H 0.61 0.02 2 955 84 VAL HG2 H 0.35 0.02 2 956 84 VAL C C 175.6 0.2 1 957 84 VAL CA C 61.4 0.2 1 958 84 VAL CB C 34.8 0.2 1 959 84 VAL CG1 C 21.1 0.02 2 960 84 VAL CG2 C 20.8 0.02 2 961 84 VAL N N 123.8 0.2 1 962 85 THR H H 9.29 0.02 1 963 85 THR HA H 5.15 0.02 1 964 85 THR HB H 3.98 0.02 1 965 85 THR HG2 H 1.12 0.02 1 966 85 THR C C 173.0 0.2 1 967 85 THR CA C 61.9 0.2 1 968 85 THR CB C 71.0 0.2 1 969 85 THR CG2 C 21.6 0.2 1 970 85 THR N N 124.4 0.2 1 971 86 ILE H H 9.31 0.02 1 972 86 ILE HA H 4.69 0.02 1 973 86 ILE HB H 1.78 0.02 1 974 86 ILE HG12 H 0.93 0.02 2 975 86 ILE HG13 H 1.58 0.02 2 976 86 ILE HG2 H 0.73 0.02 1 977 86 ILE HD1 H 0.75 0.02 1 978 86 ILE C C 174.3 0.2 1 979 86 ILE CA C 60.5 0.2 1 980 86 ILE CB C 41.4 0.2 1 981 86 ILE CG1 C 27.4 0.2 1 982 86 ILE CG2 C 18.1 0.2 1 983 86 ILE CD1 C 14.0 0.2 1 984 86 ILE N N 126.5 0.2 1 985 87 ASP H H 9.03 0.02 1 986 87 ASP HA H 4.80 0.02 1 987 87 ASP HB2 H 2.53 0.02 2 988 87 ASP HB3 H 3.02 0.02 2 989 87 ASP C C 176.9 0.2 1 990 87 ASP CA C 53.2 0.2 1 991 87 ASP CB C 40.8 0.2 1 992 87 ASP N N 126.7 0.2 1 993 88 MET H H 8.29 0.02 1 994 88 MET HA H 4.33 0.02 1 995 88 MET HB2 H 2.07 0.02 2 996 88 MET HB3 H 2.24 0.02 2 997 88 MET HG2 H 2.33 0.02 2 998 88 MET HG3 H 2.56 0.02 2 999 88 MET HE H 1.98 0.02 1 1000 88 MET C C 177.8 0.2 1 1001 88 MET CA C 56.5 0.2 1 1002 88 MET CB C 31.3 0.2 1 1003 88 MET CG C 33.6 0.2 1 1004 88 MET CE C 18.1 0.2 1 1005 88 MET N N 123.1 0.2 1 1006 89 GLU H H 8.68 0.02 1 1007 89 GLU HA H 4.41 0.02 1 1008 89 GLU HB2 H 2.15 0.02 2 1009 89 GLU HB3 H 2.27 0.02 2 1010 89 GLU HG2 H 2.19 0.02 2 1011 89 GLU HG3 H 2.47 0.02 2 1012 89 GLU C C 177.0 0.2 1 1013 89 GLU CA C 57.7 0.2 1 1014 89 GLU CB C 30.3 0.2 1 1015 89 GLU CG C 37.5 0.2 1 1016 89 GLU N N 116.9 0.2 1 1017 90 LYS H H 7.26 0.02 1 1018 90 LYS HA H 4.43 0.02 1 1019 90 LYS HB2 H 1.52 0.02 2 1020 90 LYS HB3 H 1.77 0.02 2 1021 90 LYS HG2 H 1.63 0.02 1 1022 90 LYS HG3 H 1.63 0.02 1 1023 90 LYS HD2 H 1.29 0.02 2 1024 90 LYS HD3 H 1.35 0.02 2 1025 90 LYS HE2 H 2.95 0.02 1 1026 90 LYS HE3 H 2.95 0.02 1 1027 90 LYS C C 176.1 0.2 1 1028 90 LYS CA C 55.8 0.2 1 1029 90 LYS CB C 36.1 0.2 1 1030 90 LYS CG C 28.7 0.2 1 1031 90 LYS CD C 25.1 0.2 1 1032 90 LYS CE C 42.1 0.2 1 1033 90 LYS N N 116.8 0.2 1 1034 91 VAL H H 7.58 0.02 1 1035 91 VAL HA H 4.21 0.02 1 1036 91 VAL HB H 1.96 0.02 1 1037 91 VAL HG1 H 0.54 0.02 2 1038 91 VAL HG2 H 0.78 0.02 2 1039 91 VAL C C 173.1 0.2 1 1040 91 VAL CA C 61.2 0.2 1 1041 91 VAL CB C 32.3 0.2 1 1042 91 VAL CG1 C 20.5 0.02 2 1043 91 VAL CG2 C 21.3 0.02 2 1044 91 VAL N N 119.0 0.2 1 1045 92 ASP H H 8.25 0.02 1 1046 92 ASP HA H 4.68 0.02 1 1047 92 ASP HB2 H 2.71 0.02 2 1048 92 ASP HB3 H 2.82 0.02 2 1049 92 ASP C C 177.3 0.2 1 1050 92 ASP CA C 52.7 0.2 1 1051 92 ASP CB C 41.4 0.2 1 1052 92 ASP N N 125.5 0.2 1 1053 93 PHE H H 8.83 0.02 1 1054 93 PHE HA H 4.08 0.02 1 1055 93 PHE HB2 H 3.06 0.02 1 1056 93 PHE HB3 H 3.06 0.02 1 1057 93 PHE HD1 H 7.21 0.02 1 1058 93 PHE HD2 H 7.21 0.02 1 1059 93 PHE HE1 H 7.26 0.02 1 1060 93 PHE HE2 H 7.26 0.02 1 1061 93 PHE HZ H 7.28 0.02 1 1062 93 PHE C C 178.0 0.2 1 1063 93 PHE CA C 61.9 0.2 1 1064 93 PHE CB C 38.6 0.2 1 1065 93 PHE CD1 C 131.1 0.02 1 1066 93 PHE CD2 C 131.1 0.02 1 1067 93 PHE CE1 C 131.4 0.02 1 1068 93 PHE CE2 C 131.4 0.02 1 1069 93 PHE CZ C 129.9 0.2 1 1070 93 PHE N N 126.4 0.2 1 1071 94 LYS H H 8.34 0.02 1 1072 94 LYS HA H 4.04 0.02 1 1073 94 LYS HB2 H 1.86 0.02 1 1074 94 LYS HB3 H 1.86 0.02 1 1075 94 LYS HG2 H 1.71 0.02 1 1076 94 LYS HG3 H 1.71 0.02 1 1077 94 LYS HD2 H 1.42 0.02 1 1078 94 LYS HD3 H 1.42 0.02 1 1079 94 LYS HE2 H 3.01 0.02 1 1080 94 LYS HE3 H 3.01 0.02 1 1081 94 LYS C C 178.9 0.2 1 1082 94 LYS CA C 59.2 0.2 1 1083 94 LYS CB C 31.4 0.2 1 1084 94 LYS CG C 28.7 0.2 1 1085 94 LYS CD C 24.7 0.2 1 1086 94 LYS CE C 41.7 0.2 1 1087 94 LYS N N 119.2 0.2 1 1088 95 ALA H H 7.73 0.02 1 1089 95 ALA HA H 4.23 0.02 1 1090 95 ALA HB H 1.50 0.02 1 1091 95 ALA C C 179.4 0.2 1 1092 95 ALA CA C 53.5 0.2 1 1093 95 ALA CB C 18.5 0.2 1 1094 95 ALA N N 121.6 0.2 1 1095 96 LEU H H 7.66 0.02 1 1096 96 LEU HA H 3.99 0.02 1 1097 96 LEU HB2 H 1.60 0.02 2 1098 96 LEU HB3 H 1.72 0.02 2 1099 96 LEU HG H 1.56 0.02 1 1100 96 LEU HD1 H 0.78 0.02 2 1101 96 LEU HD2 H 0.75 0.02 2 1102 96 LEU C C 178.3 0.2 1 1103 96 LEU CA C 56.6 0.2 1 1104 96 LEU CB C 42.1 0.2 1 1105 96 LEU CG C 26.9 0.2 1 1106 96 LEU CD1 C 24.4 0.02 2 1107 96 LEU CD2 C 22.4 0.02 2 1108 96 LEU N N 117.0 0.2 1 1109 97 GLN H H 7.94 0.02 1 1110 97 GLN HA H 4.02 0.02 1 1111 97 GLN HB2 H 2.07 0.02 1 1112 97 GLN HB3 H 2.07 0.02 1 1113 97 GLN HG2 H 2.33 0.02 1 1114 97 GLN HG3 H 2.33 0.02 1 1115 97 GLN HE21 H 7.46 0.02 2 1116 97 GLN HE22 H 6.89 0.02 2 1117 97 GLN C C 177.8 0.2 1 1118 97 GLN CA C 58.6 0.2 1 1119 97 GLN CB C 28.4 0.2 1 1120 97 GLN CG C 33.8 0.2 1 1121 97 GLN CD C 180.0 0.2 1 1122 97 GLN N N 119.4 0.2 1 1123 97 GLN NE2 N 111.9 0.2 1 1124 98 GLY H H 8.17 0.02 1 1125 98 GLY HA2 H 3.91 0.02 1 1126 98 GLY HA3 H 3.91 0.02 1 1127 98 GLY C C 174.7 0.2 1 1128 98 GLY CA C 45.9 0.2 1 1129 98 GLY N N 107.2 0.2 1 1130 99 ILE H H 7.52 0.02 1 1131 99 ILE HA H 4.16 0.02 1 1132 99 ILE HB H 1.88 0.02 1 1133 99 ILE HG12 H 1.11 0.02 2 1134 99 ILE HG13 H 1.41 0.02 2 1135 99 ILE HG2 H 0.69 0.02 1 1136 99 ILE HD1 H 0.67 0.02 1 1137 99 ILE C C 175.8 0.2 1 1138 99 ILE CA C 61.7 0.2 1 1139 99 ILE CB C 38.8 0.2 1 1140 99 ILE CG1 C 26.9 0.2 1 1141 99 ILE CG2 C 17.8 0.2 1 1142 99 ILE CD1 C 14.2 0.2 1 1143 99 ILE N N 115.9 0.2 1 1144 100 SER H H 8.13 0.02 1 1145 100 SER HA H 4.46 0.02 1 1146 100 SER HB2 H 3.80 0.02 1 1147 100 SER HB3 H 3.80 0.02 1 1148 100 SER C C 174.8 0.2 1 1149 100 SER CA C 58.8 0.2 1 1150 100 SER CB C 64.6 0.2 1 1151 100 SER N N 116.6 0.2 1 1152 101 GLY H H 8.43 0.02 1 1153 101 GLY HA2 H 3.83 0.02 2 1154 101 GLY HA3 H 3.97 0.02 2 1155 101 GLY C C 173.8 0.2 1 1156 101 GLY CA C 45.6 0.2 1 1157 101 GLY N N 110.7 0.2 1 1158 102 ILE H H 7.63 0.02 1 1159 102 ILE HA H 4.09 0.02 1 1160 102 ILE HB H 1.72 0.02 1 1161 102 ILE HG12 H 1.01 0.02 2 1162 102 ILE HG13 H 1.33 0.02 2 1163 102 ILE HG2 H 0.74 0.02 1 1164 102 ILE HD1 H 0.74 0.02 1 1165 102 ILE C C 174.8 0.2 1 1166 102 ILE CA C 60.6 0.2 1 1167 102 ILE CB C 38.6 0.2 1 1168 102 ILE CG1 C 27.1 0.2 1 1169 102 ILE CG2 C 17.5 0.2 1 1170 102 ILE CD1 C 13.4 0.2 1 1171 102 ILE N N 118.9 0.2 1 1172 103 ASN H H 8.53 0.02 1 1173 103 ASN HA H 4.72 0.02 1 1174 103 ASN HB2 H 2.61 0.02 2 1175 103 ASN HB3 H 2.73 0.02 2 1176 103 ASN HD21 H 7.50 0.02 2 1177 103 ASN HD22 H 6.81 0.02 2 1178 103 ASN C C 177.9 0.2 1 1179 103 ASN CA C 53.0 0.2 1 1180 103 ASN CB C 38.9 0.2 1 1181 103 ASN CG C 176.9 0.2 1 1182 103 ASN N N 123.3 0.2 1 1183 103 ASN ND2 N 112.2 0.2 1 1184 104 VAL H H 7.85 0.02 1 1185 104 VAL HA H 4.26 0.02 1 1186 104 VAL HB H 1.96 0.02 1 1187 104 VAL HG1 H 0.54 0.02 2 1188 104 VAL HG2 H 0.77 0.02 2 1189 104 VAL C C 174.8 0.2 1 1190 104 VAL CA C 60.8 0.2 1 1191 104 VAL CB C 33.8 0.2 1 1192 104 VAL CG1 C 20.8 0.02 2 1193 104 VAL CG2 C 20.2 0.02 2 1194 104 VAL N N 119.9 0.2 1 1195 105 SER H H 8.86 0.02 1 1196 105 SER HA H 4.45 0.02 1 1197 105 SER HB2 H 3.88 0.02 2 1198 105 SER HB3 H 4.09 0.02 2 1199 105 SER C C 174.5 0.2 1 1200 105 SER CA C 57.3 0.2 1 1201 105 SER CB C 64.8 0.2 1 1202 105 SER N N 120.3 0.2 1 1203 106 ALA H H 8.72 0.02 1 1204 106 ALA HA H 3.92 0.02 1 1205 106 ALA HB H 1.32 0.02 1 1206 106 ALA C C 179.5 0.2 1 1207 106 ALA CA C 54.4 0.2 1 1208 106 ALA CB C 18.4 0.2 1 1209 106 ALA N N 124.8 0.2 1 1210 107 GLU H H 8.44 0.02 1 1211 107 GLU HA H 4.00 0.02 1 1212 107 GLU HB2 H 1.92 0.02 1 1213 107 GLU HB3 H 1.92 0.02 1 1214 107 GLU HG2 H 2.24 0.02 2 1215 107 GLU HG3 H 2.27 0.02 2 1216 107 GLU C C 174.2 0.2 1 1217 107 GLU CA C 58.7 0.2 1 1218 107 GLU CB C 29.5 0.2 1 1219 107 GLU CG C 36.3 0.2 1 1220 107 GLU N N 117.6 0.2 1 1221 108 ASP H H 7.85 0.02 1 1222 108 ASP HA H 4.43 0.02 1 1223 108 ASP HB2 H 2.57 0.02 2 1224 108 ASP HB3 H 2.67 0.02 2 1225 108 ASP C C 177.5 0.2 1 1226 108 ASP CA C 55.8 0.2 1 1227 108 ASP CB C 40.6 0.2 1 1228 108 ASP N N 119.7 0.2 1 1229 109 ALA H H 8.09 0.02 1 1230 109 ALA HA H 3.76 0.02 1 1231 109 ALA HB H 1.12 0.02 1 1232 109 ALA C C 178.9 0.2 1 1233 109 ALA CA C 54.4 0.2 1 1234 109 ALA CB C 18.5 0.2 1 1235 109 ALA N N 122.7 0.2 1 1236 110 LYS H H 7.69 0.02 1 1237 110 LYS HA H 4.01 0.02 1 1238 110 LYS HB2 H 1.82 0.02 1 1239 110 LYS HB3 H 1.82 0.02 1 1240 110 LYS HG2 H 1.42 0.02 1 1241 110 LYS HG3 H 1.42 0.02 1 1242 110 LYS HD2 H 1.66 0.02 1 1243 110 LYS HD3 H 1.66 0.02 1 1244 110 LYS HE2 H 2.93 0.02 1 1245 110 LYS HE3 H 2.93 0.02 1 1246 110 LYS C C 177.6 0.2 1 1247 110 LYS CA C 58.1 0.2 1 1248 110 LYS CB C 32.4 0.2 1 1249 110 LYS CG C 24.8 0.2 1 1250 110 LYS CD C 28.9 0.2 1 1251 110 LYS CE C 42.1 0.2 1 1252 110 LYS N N 117.0 0.2 1 1253 111 LYS H H 7.65 0.02 1 1254 111 LYS HA H 4.18 0.02 1 1255 111 LYS HB2 H 1.85 0.02 1 1256 111 LYS HB3 H 1.85 0.02 1 1257 111 LYS HG2 H 1.44 0.02 1 1258 111 LYS HG3 H 1.44 0.02 1 1259 111 LYS HD2 H 1.67 0.02 1 1260 111 LYS HD3 H 1.67 0.02 1 1261 111 LYS HE2 H 2.95 0.02 1 1262 111 LYS HE3 H 2.95 0.02 1 1263 111 LYS C C 177.0 0.2 1 1264 111 LYS CA C 57.2 0.2 1 1265 111 LYS CB C 33.0 0.2 1 1266 111 LYS CG C 24.8 0.2 1 1267 111 LYS CD C 29.0 0.2 1 1268 111 LYS CE C 42.1 0.2 1 1269 111 LYS N N 117.9 0.2 1 1270 112 GLY H H 7.78 0.02 1 1271 112 GLY HA2 H 3.65 0.02 2 1272 112 GLY HA3 H 4.18 0.02 2 1273 112 GLY C C 172.5 0.2 1 1274 112 GLY CA C 44.5 0.2 1 1275 112 GLY N N 108.3 0.2 1 1276 113 ILE H H 8.67 0.02 1 1277 113 ILE HA H 4.35 0.02 1 1278 113 ILE HB H 1.73 0.02 1 1279 113 ILE HG12 H 1.14 0.02 2 1280 113 ILE HG13 H 1.46 0.02 2 1281 113 ILE HG2 H 0.84 0.02 1 1282 113 ILE HD1 H 0.69 0.02 1 1283 113 ILE C C 176.1 0.2 1 1284 113 ILE CA C 60.4 0.2 1 1285 113 ILE CB C 38.8 0.2 1 1286 113 ILE CG1 C 27.5 0.2 1 1287 113 ILE CG2 C 17.8 0.2 1 1288 113 ILE CD1 C 13.1 0.2 1 1289 113 ILE N N 122.8 0.2 1 1290 114 THR H H 8.28 0.02 1 1291 114 THR HA H 5.16 0.02 1 1292 114 THR HB H 4.66 0.02 1 1293 114 THR HG2 H 1.17 0.02 1 1294 114 THR C C 175.8 0.2 1 1295 114 THR CA C 59.3 0.2 1 1296 114 THR CB C 71.6 0.2 1 1297 114 THR CG2 C 21.7 0.2 1 1298 114 THR N N 116.8 0.2 1 1299 115 MET H H 8.46 0.02 1 1300 115 MET HA H 3.99 0.02 1 1301 115 MET HB2 H 1.17 0.02 2 1302 115 MET HB3 H 1.73 0.02 2 1303 115 MET HG2 H 1.46 0.02 1 1304 115 MET HG3 H 1.46 0.02 1 1305 115 MET HE H 1.56 0.02 1 1306 115 MET C C 178.2 0.2 1 1307 115 MET CA C 56.3 0.2 1 1308 115 MET CB C 31.8 0.2 1 1309 115 MET CG C 31.8 0.2 1 1310 115 MET CE C 18.0 0.2 1 1311 115 MET N N 122.3 0.2 1 1312 116 ALA H H 8.78 0.02 1 1313 116 ALA HA H 3.95 0.02 1 1314 116 ALA HB H 1.35 0.02 1 1315 116 ALA C C 181.0 0.2 1 1316 116 ALA CA C 55.3 0.2 1 1317 116 ALA CB C 18.1 0.2 1 1318 116 ALA N N 121.9 0.2 1 1319 117 GLN H H 7.65 0.02 1 1320 117 GLN HA H 3.96 0.02 1 1321 117 GLN HB2 H 1.94 0.02 2 1322 117 GLN HB3 H 2.20 0.02 2 1323 117 GLN HG2 H 2.29 0.02 1 1324 117 GLN HG3 H 2.29 0.02 1 1325 117 GLN HE21 H 7.37 0.02 2 1326 117 GLN HE22 H 6.81 0.02 2 1327 117 GLN C C 179.0 0.2 1 1328 117 GLN CA C 58.5 0.2 1 1329 117 GLN CB C 28.3 0.2 1 1330 117 GLN CG C 33.8 0.2 1 1331 117 GLN CD C 179.5 0.2 1 1332 117 GLN N N 117.2 0.2 1 1333 117 GLN NE2 N 110.6 0.2 1 1334 118 MET H H 7.88 0.02 1 1335 118 MET HA H 4.18 0.02 1 1336 118 MET HB2 H 1.33 0.02 2 1337 118 MET HB3 H 1.64 0.02 2 1338 118 MET HG2 H 1.91 0.02 2 1339 118 MET HG3 H 2.18 0.02 2 1340 118 MET HE H 1.86 0.02 1 1341 118 MET C C 178.6 0.2 1 1342 118 MET CA C 56.2 0.2 1 1343 118 MET CB C 29.8 0.2 1 1344 118 MET CG C 32.1 0.2 1 1345 118 MET CE C 17.4 0.2 1 1346 118 MET N N 118.8 0.2 1 1347 119 GLU H H 8.62 0.02 1 1348 119 GLU HA H 3.35 0.02 1 1349 119 GLU HB2 H 1.98 0.02 1 1350 119 GLU HB3 H 1.98 0.02 1 1351 119 GLU HG2 H 2.04 0.02 2 1352 119 GLU HG3 H 2.39 0.02 2 1353 119 GLU C C 179.1 0.2 1 1354 119 GLU CA C 60.3 0.2 1 1355 119 GLU CB C 29.2 0.2 1 1356 119 GLU CG C 37.3 0.2 1 1357 119 GLU N N 119.6 0.2 1 1358 120 LEU H H 7.17 0.02 1 1359 120 LEU HA H 4.05 0.02 1 1360 120 LEU HB2 H 1.56 0.02 2 1361 120 LEU HB3 H 1.90 0.02 2 1362 120 LEU HG H 1.75 0.02 1 1363 120 LEU HD1 H 0.88 0.02 2 1364 120 LEU HD2 H 0.86 0.02 2 1365 120 LEU C C 179.9 0.2 1 1366 120 LEU CA C 58.2 0.2 1 1367 120 LEU CB C 41.4 0.2 1 1368 120 LEU CG C 26.8 0.2 1 1369 120 LEU CD1 C 25.2 0.02 2 1370 120 LEU CD2 C 23.2 0.02 2 1371 120 LEU N N 119.8 0.2 1 1372 121 VAL H H 7.64 0.02 1 1373 121 VAL HA H 3.59 0.02 1 1374 121 VAL HB H 2.11 0.02 1 1375 121 VAL HG1 H 0.81 0.02 2 1376 121 VAL HG2 H 0.98 0.02 2 1377 121 VAL C C 179.0 0.2 1 1378 121 VAL CA C 66.3 0.2 1 1379 121 VAL CB C 31.6 0.2 1 1380 121 VAL CG1 C 21.1 0.02 2 1381 121 VAL CG2 C 22.3 0.02 2 1382 121 VAL N N 121.9 0.2 1 1383 122 MET H H 8.25 0.02 1 1384 122 MET HA H 3.96 0.02 1 1385 122 MET HB2 H 1.19 0.02 2 1386 122 MET HB3 H 1.70 0.02 2 1387 122 MET HG2 H 0.69 0.02 2 1388 122 MET HG3 H 1.98 0.02 2 1389 122 MET HE H 1.24 0.02 1 1390 122 MET C C 178.3 0.2 1 1391 122 MET CA C 57.6 0.2 1 1392 122 MET CB C 35.2 0.2 1 1393 122 MET CG C 31.4 0.2 1 1394 122 MET CE C 19.6 0.2 1 1395 122 MET N N 117.6 0.2 1 1396 123 LYS H H 7.96 0.02 1 1397 123 LYS HA H 4.27 0.02 1 1398 123 LYS HB2 H 1.98 0.02 1 1399 123 LYS HB3 H 1.98 0.02 1 1400 123 LYS HG2 H 1.64 0.02 1 1401 123 LYS HG3 H 1.64 0.02 1 1402 123 LYS HD2 H 1.75 0.02 1 1403 123 LYS HD3 H 1.75 0.02 1 1404 123 LYS HE2 H 3.03 0.02 1 1405 123 LYS HE3 H 3.03 0.02 1 1406 123 LYS C C 180.7 0.2 1 1407 123 LYS CA C 59.7 0.2 1 1408 123 LYS CB C 32.3 0.2 1 1409 123 LYS CG C 24.9 0.2 1 1410 123 LYS CD C 29.2 0.2 1 1411 123 LYS CE C 42.2 0.2 1 1412 123 LYS N N 119.4 0.2 1 1413 124 ALA H H 8.09 0.02 1 1414 124 ALA HA H 4.18 0.02 1 1415 124 ALA HB H 1.51 0.02 1 1416 124 ALA C C 178.7 0.2 1 1417 124 ALA CA C 54.7 0.2 1 1418 124 ALA CB C 18.0 0.2 1 1419 124 ALA N N 122.2 0.2 1 1420 125 ALA H H 7.75 0.02 1 1421 125 ALA HA H 4.49 0.02 1 1422 125 ALA HB H 1.65 0.02 1 1423 125 ALA C C 177.1 0.2 1 1424 125 ALA CA C 52.1 0.2 1 1425 125 ALA CB C 19.3 0.2 1 1426 125 ALA N N 117.6 0.2 1 1427 126 GLY H H 7.72 0.02 1 1428 126 GLY HA2 H 3.82 0.02 2 1429 126 GLY HA3 H 4.25 0.02 2 1430 126 GLY C C 174.9 0.2 1 1431 126 GLY CA C 45.4 0.2 1 1432 126 GLY N N 104.5 0.2 1 1433 127 PHE H H 8.45 0.02 1 1434 127 PHE HA H 4.67 0.02 1 1435 127 PHE HB2 H 2.87 0.02 2 1436 127 PHE HB3 H 3.25 0.02 2 1437 127 PHE HD1 H 7.00 0.02 1 1438 127 PHE HD2 H 7.00 0.02 1 1439 127 PHE HE1 H 7.09 0.02 1 1440 127 PHE HE2 H 7.09 0.02 1 1441 127 PHE HZ H 7.12 0.02 1 1442 127 PHE C C 176.0 0.2 1 1443 127 PHE CA C 57.7 0.2 1 1444 127 PHE CB C 41.7 0.2 1 1445 127 PHE CD1 C 131.6 0.02 1 1446 127 PHE CD2 C 131.6 0.02 1 1447 127 PHE CE1 C 131.5 0.02 1 1448 127 PHE CE2 C 131.5 0.02 1 1449 127 PHE CZ C 129.0 0.2 1 1450 127 PHE N N 119.6 0.2 1 1451 128 LYS H H 8.86 0.02 1 1452 128 LYS HA H 4.88 0.02 1 1453 128 LYS HB2 H 1.90 0.02 1 1454 128 LYS HB3 H 1.90 0.02 1 1455 128 LYS HG2 H 1.52 0.02 1 1456 128 LYS HG3 H 1.52 0.02 1 1457 128 LYS HD2 H 1.74 0.02 1 1458 128 LYS HD3 H 1.74 0.02 1 1459 128 LYS HE2 H 3.02 0.02 1 1460 128 LYS HE3 H 3.02 0.02 1 1461 128 LYS C C 175.7 0.2 1 1462 128 LYS CA C 54.6 0.2 1 1463 128 LYS CB C 35.5 0.2 1 1464 128 LYS CG C 24.6 0.2 1 1465 128 LYS CD C 29.0 0.2 1 1466 128 LYS CE C 42.2 0.2 1 1467 128 LYS N N 120.1 0.2 1 1468 129 GLU H H 9.16 0.02 1 1469 129 GLU HA H 4.00 0.02 1 1470 129 GLU HB2 H 1.68 0.02 1 1471 129 GLU HB3 H 1.68 0.02 1 1472 129 GLU HG2 H 1.81 0.02 1 1473 129 GLU HG3 H 1.81 0.02 1 1474 129 GLU C C 176.2 0.2 1 1475 129 GLU CA C 56.6 0.2 1 1476 129 GLU CB C 29.5 0.2 1 1477 129 GLU CG C 36.1 0.2 1 1478 129 GLU N N 125.8 0.2 1 1479 130 VAL H H 8.73 0.02 1 1480 130 VAL HA H 4.07 0.02 1 1481 130 VAL HB H 1.79 0.02 1 1482 130 VAL HG1 H 0.84 0.02 2 1483 130 VAL HG2 H 0.82 0.02 2 1484 130 VAL C C 175.1 0.2 1 1485 130 VAL CA C 61.4 0.2 1 1486 130 VAL CB C 32.8 0.2 1 1487 130 VAL CG1 C 21.1 0.02 2 1488 130 VAL CG2 C 20.6 0.02 2 1489 130 VAL N N 127.6 0.2 1 1490 131 LYS H H 8.52 0.02 1 1491 131 LYS HA H 4.30 0.02 1 1492 131 LYS HB2 H 1.69 0.02 1 1493 131 LYS HB3 H 1.69 0.02 1 1494 131 LYS HG2 H 1.32 0.02 1 1495 131 LYS HG3 H 1.32 0.02 1 1496 131 LYS HD2 H 1.59 0.02 1 1497 131 LYS HD3 H 1.59 0.02 1 1498 131 LYS HE2 H 2.92 0.02 1 1499 131 LYS HE3 H 2.92 0.02 1 1500 131 LYS C C 176.1 0.2 1 1501 131 LYS CA C 56.0 0.2 1 1502 131 LYS CB C 33.1 0.2 1 1503 131 LYS CG C 24.7 0.2 1 1504 131 LYS CD C 28.7 0.2 1 1505 131 LYS CE C 42.1 0.2 1 1506 131 LYS N N 126.7 0.2 1 1507 132 LEU H H 8.51 0.02 1 1508 132 LEU HA H 4.28 0.02 1 1509 132 LEU HB2 H 1.50 0.02 1 1510 132 LEU HB3 H 1.50 0.02 1 1511 132 LEU HG H 1.53 0.02 1 1512 132 LEU HD1 H 0.77 0.02 2 1513 132 LEU HD2 H 0.84 0.02 2 1514 132 LEU C C 176.8 0.2 1 1515 132 LEU CA C 54.8 0.2 1 1516 132 LEU CB C 42.6 0.2 1 1517 132 LEU CG C 26.9 0.2 1 1518 132 LEU CD1 C 23.3 0.02 2 1519 132 LEU CD2 C 24.9 0.02 2 1520 132 LEU N N 124.9 0.2 1 1521 133 GLU H H 8.43 0.02 1 1522 133 GLU HA H 4.20 0.02 1 1523 133 GLU HB2 H 1.83 0.02 1 1524 133 GLU HB3 H 1.83 0.02 1 1525 133 GLU HG2 H 2.10 0.02 2 1526 133 GLU HG3 H 2.17 0.02 2 1527 133 GLU CA C 56.2 0.2 1 1528 133 GLU CB C 30.6 0.2 1 1529 133 GLU CG C 36.0 0.2 1 1530 133 GLU N N 122.1 0.2 1 1531 134 HIS H H 8.57 0.02 1 1532 134 HIS HA H 4.61 0.02 1 1533 134 HIS HB2 H 3.04 0.02 1 1534 134 HIS HB3 H 3.04 0.02 1 1535 134 HIS CA C 55.6 0.2 1 1536 134 HIS CB C 29.8 0.2 1 1537 134 HIS N N 120.1 0.2 1 1538 135 HIS H H 8.34 0.02 1 1539 135 HIS HA H 4.60 0.02 1 1540 135 HIS HB2 H 3.14 0.02 1 1541 135 HIS HB3 H 3.14 0.02 1 1542 135 HIS CA C 55.8 0.2 1 1543 135 HIS CB C 29.8 0.2 1 1544 135 HIS N N 119.8 0.2 1 1545 136 HIS H H 8.33 0.02 1 1546 136 HIS HA H 4.41 0.02 1 1547 136 HIS HB2 H 3.08 0.02 1 1548 136 HIS HB3 H 3.08 0.02 1 1549 136 HIS CA C 57.2 0.2 1 1550 136 HIS CB C 29.8 0.2 1 1551 136 HIS N N 119.8 0.2 1 1552 137 HIS H H 8.34 0.02 1 1553 137 HIS HA H 4.41 0.02 1 1554 137 HIS HB2 H 3.18 0.02 1 1555 137 HIS HB3 H 3.18 0.02 1 1556 137 HIS CA C 57.2 0.2 1 1557 137 HIS CB C 29.8 0.2 1 1558 137 HIS N N 119.8 0.2 1 1559 138 HIS H H 8.51 0.02 1 1560 138 HIS HA H 4.58 0.02 1 1561 138 HIS HB2 H 3.01 0.02 1 1562 138 HIS HB3 H 3.01 0.02 1 1563 138 HIS CA C 55.6 0.2 1 1564 138 HIS CB C 29.8 0.2 1 1565 138 HIS N N 120.2 0.2 1 1566 139 HIS H H 8.51 0.02 1 1567 139 HIS HA H 4.58 0.02 1 1568 139 HIS HB2 H 3.06 0.02 1 1569 139 HIS HB3 H 3.06 0.02 1 1570 139 HIS CA C 55.6 0.2 1 1571 139 HIS CB C 29.8 0.2 1 1572 139 HIS N N 120.2 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _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 $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 120.421 4.890 9.654 3137096 122.904 1.140 9.563 4128760 120.582 2.693 9.653 1956547 115.019 4.699 9.509 2340471 123.157 7.086 9.329 2405280 123.066 4.901 9.342 3915930 123.066 1.421 9.342 6597128 114.890 4.893 9.328 2741711 125.858 7.219 9.159 2076694 125.861 7.074 9.157 3188154 120.018 7.341 9.145 1657083 122.191 5.126 8.972 3811715 116.720 4.911 8.886 1800300 125.647 7.092 8.856 2217364 123.885 4.903 8.825 2645442 123.863 5.465 8.823 1757501 120.168 9.514 8.854 5976365 120.187 7.047 8.853 2919149 120.232 3.122 8.856 2062254 120.193 0.298 8.852 4953589 120.129 5.441 8.850 1632284 121.938 1.821 8.781 6246176 123.793 5.636 8.686 2772820 120.790 4.900 8.671 20398256 115.717 1.345 8.598 5041462 121.783 0.954 8.497 2416662 122.265 4.905 8.438 3821502 120.206 8.689 8.446 3534528 111.574 6.598 8.340 3349336 116.844 4.907 8.279 2113307 107.196 1.920 8.173 1447018 113.021 1.367 8.171 4107387 116.695 4.902 8.134 2541350 122.776 1.477 8.092 2503772 119.563 1.534 7.935 7337529 119.497 7.533 7.968 2399574 117.701 7.007 7.748 2577564 117.344 4.900 7.777 4883440 117.223 4.899 7.663 3550594 108.432 7.279 7.787 2384140 104.505 7.004 7.718 2341334 110.540 0.858 7.690 1928296 119.861 4.896 7.636 4941072 118.994 0.845 7.580 9289468 104.941 4.899 7.545 3328390 104.929 1.360 7.545 6102982 115.102 6.796 7.510 1666797 114.768 6.946 7.479 1229476 114.499 6.768 7.431 2184224 114.054 4.901 7.429 2493990 116.878 3.984 7.259 1928208 116.872 0.731 7.226 1625015 117.878 0.800 7.249 3740740 119.858 1.775 7.179 15176851 117.583 1.359 6.561 11192273 117.579 4.900 6.563 4151448 117.593 7.342 6.561 1987859 126.882 3.750 9.032 1840852 124.266 4.293 8.492 2181323 119.380 2.653 7.856 1029201 110.519 1.183 7.371 1353870 110.915 3.735 6.636 1568008 112.203 0.779 7.497 2233925 112.276 0.767 6.808 1725104 120.134 4.898 8.575 62564232 119.997 4.601 8.341 2880048 119.882 4.013 8.341 4500950 119.945 2.510 8.341 1857791 120.406 5.792 9.650 2343721 122.087 1.764 7.645 3210186 119.401 1.611 7.760 4702013 127.052 0.614 8.777 2451702 130.452 0.724 9.094 2905495 124.485 0.907 9.294 2559808 125.519 0.850 8.247 12925552 107.217 0.731 8.173 2493494 108.446 1.142 7.792 2457688 119.676 0.813 8.628 1488396 117.705 1.985 7.757 2345676 119.617 1.967 8.450 1663476 119.945 2.647 8.342 1405151 119.962 8.678 8.344 2073075 119.875 1.872 8.343 1716724 122.210 8.348 8.975 1738094 122.215 9.359 8.970 1505737 115.018 8.728 9.510 2081752 122.725 9.252 9.128 6383336 123.212 9.160 9.251 9521086 127.027 9.647 9.634 9089911 124.606 5.174 8.472 7357751 120.225 4.652 8.440 52887072 120.244 2.518 8.438 4605614 120.224 2.671 8.439 10739515 120.122 4.361 8.439 18909188 120.218 1.770 8.440 26709056 120.236 1.397 8.440 15675453 120.117 1.246 8.446 2481279 121.724 1.394 8.497 5889441 121.733 1.998 8.497 7109826 121.739 2.136 8.497 13785752 121.773 8.720 8.498 2849282 121.711 2.908 8.498 2505768 121.760 1.248 8.497 2018682 121.735 4.364 8.497 71690944 121.737 1.807 8.497 47818584 124.756 4.374 8.720 36267316 124.752 0.813 8.722 10562936 124.754 2.030 8.721 10627255 124.759 0.953 8.720 4981435 124.787 9.342 8.719 5368193 124.757 4.613 8.718 2852841 124.708 1.557 8.720 1948958 124.742 4.448 8.729 42363984 124.772 1.793 8.718 15665570 111.598 8.721 8.343 2641958 111.574 4.487 8.342 35151728 111.572 0.812 8.343 9685547 111.572 1.765 8.342 17050332 111.575 2.041 8.343 7847258 111.568 6.057 8.343 8389325 111.573 3.677 8.342 11525901 111.552 8.972 8.343 1650678 122.197 6.057 8.972 21179454 122.197 3.676 8.972 9764650 122.208 4.697 8.972 5714928 122.213 1.773 8.973 4237864 122.191 1.870 8.970 4674035 122.199 1.602 8.975 2925594 122.188 1.091 8.973 5167756 122.177 9.525 8.972 5420518 122.197 2.861 8.972 2836600 122.228 0.953 8.972 2119575 122.193 6.970 8.973 2930880 122.208 6.598 8.973 5107514 122.214 1.468 8.973 2085350 125.611 1.466 8.865 6383932 125.630 5.591 8.863 3997165 125.644 1.650 8.861 15005852 125.626 0.860 8.862 4033363 125.659 4.729 8.859 34996304 125.653 1.732 8.860 19291372 125.645 9.557 8.867 1616534 122.915 5.589 9.563 13507486 122.896 1.629 9.566 2871016 122.924 1.719 9.566 2894386 122.923 1.406 9.562 5902879 122.902 2.887 9.564 4665824 122.912 3.114 9.562 2540312 122.906 7.067 9.563 5870401 122.912 5.182 9.564 3555848 122.913 0.832 9.568 1807281 115.023 5.446 9.511 17373856 115.018 2.886 9.511 5104860 115.011 3.117 9.511 4298665 115.036 7.043 9.510 4555573 115.013 5.930 9.512 4620911 115.021 3.686 9.512 4786184 115.021 8.855 9.512 8099338 114.957 5.602 9.509 1474202 114.993 1.819 9.510 2234594 115.024 0.831 9.511 7309171 115.014 3.997 9.511 7257819 123.548 7.101 8.866 3356343 123.544 7.023 8.865 2724085 123.524 9.519 8.862 2725210 123.521 5.932 8.863 24739538 123.501 3.685 8.864 5204850 123.570 3.987 8.863 9157818 123.530 4.365 8.862 7636158 123.514 0.296 8.863 8894286 123.531 8.440 8.863 2628138 123.565 0.836 8.860 1800406 123.549 4.736 8.861 1890461 123.498 1.720 8.862 2792370 123.507 1.043 8.865 2390224 123.514 5.639 8.864 4832884 123.523 1.393 8.864 2233970 119.281 0.296 8.438 20704404 119.269 5.181 8.439 9004436 119.354 2.533 8.439 10256134 119.285 2.765 8.437 11592264 119.304 0.809 8.439 2889026 119.344 8.858 8.442 4376464 110.930 8.418 7.510 1690226 110.939 8.413 6.635 1092703 110.886 5.183 7.511 1496996 110.974 5.168 6.633 1024546 110.903 2.527 7.512 6248991 110.898 2.523 6.635 4938681 110.862 2.765 7.512 3944231 110.901 2.766 6.635 2658072 110.904 7.514 6.634 70856408 110.903 6.635 7.512 73278552 110.907 4.768 7.512 1070528 110.825 2.094 7.513 1796494 110.860 2.092 6.632 1611156 110.880 2.198 6.634 1295102 124.639 0.299 8.420 2191358 124.626 5.181 8.420 35663648 124.612 2.529 8.421 3625616 124.594 2.762 8.419 3269066 124.625 4.646 8.421 11066928 124.640 0.810 8.422 8459916 124.638 1.386 8.420 9309587 124.658 9.344 8.421 2327363 124.626 7.777 8.419 7167100 124.602 4.157 8.418 3532344 124.640 1.143 8.420 3098240 124.654 8.855 8.418 2714024 124.645 1.551 8.420 11937252 123.056 4.641 9.342 39890552 123.081 0.806 9.339 9295352 123.069 1.538 9.342 3990493 123.055 4.398 9.342 47257104 123.077 2.747 9.342 6764126 123.049 3.056 9.342 5355033 123.046 8.382 9.342 12052542 123.061 7.762 9.342 2756155 113.483 0.817 6.995 1769763 113.502 2.744 7.739 10994983 113.517 2.745 6.994 5901566 113.501 3.051 7.739 4979305 113.485 3.058 6.994 2256311 113.524 7.741 6.994 144354016 113.526 6.996 7.739 135683808 105.856 4.648 8.374 4328705 105.848 9.342 8.373 10837468 105.849 3.058 8.372 2568994 105.846 3.730 8.373 27189472 105.850 7.778 8.373 14123294 105.857 4.160 8.375 2554016 105.851 4.350 8.373 25317856 105.861 2.746 8.371 3051180 117.326 5.190 7.776 3316136 117.297 9.340 7.775 2064607 117.368 2.748 7.776 2492763 117.290 3.054 7.777 1747924 117.352 3.729 7.777 8244812 117.345 4.325 7.776 8569283 117.329 4.689 7.776 14913765 117.324 1.149 7.776 10790637 117.368 8.207 7.776 4067570 117.350 4.154 7.776 28864584 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8.175 28420852 107.239 7.524 8.175 8639353 116.038 3.931 7.524 9292185 116.050 4.171 7.524 9274047 116.026 1.899 7.526 9168606 116.011 0.696 7.526 11465869 116.027 8.152 7.526 16956790 116.026 1.094 7.526 8934792 116.041 1.419 7.524 10045602 116.680 7.525 8.134 11317803 116.677 4.171 8.134 12159666 116.683 1.898 8.136 4754152 116.768 1.103 8.137 2225870 116.687 4.461 8.134 9411692 116.681 3.810 8.135 10464983 116.673 8.434 8.135 8669568 116.698 4.000 8.135 4313871 116.690 0.704 8.135 7126544 116.680 1.414 8.136 2689806 110.805 4.137 8.430 2139852 110.779 8.135 8.432 11905620 110.771 4.460 8.432 17299608 110.781 3.856 8.433 23849838 110.777 3.979 8.432 18509236 110.790 7.637 8.432 11344036 110.740 1.716 8.430 1617950 110.793 0.740 8.433 3431164 110.762 1.383 8.436 1415798 118.994 8.138 7.639 1976215 118.967 4.454 7.635 3323514 118.999 8.437 7.638 11781690 118.999 3.850 7.638 10860206 118.987 4.052 7.639 15145591 118.964 1.722 7.639 20425300 118.985 1.011 7.639 9814288 118.986 1.345 7.637 10437149 118.981 0.746 7.638 16872938 123.264 7.640 8.528 5018829 123.280 1.717 8.529 5351100 123.263 1.007 8.530 3193407 123.244 1.338 8.528 2527678 123.272 0.751 8.529 13482616 123.275 4.731 8.528 13379326 123.274 2.622 8.529 11435530 123.270 2.730 8.529 9309132 123.254 7.501 8.530 1651554 123.277 7.859 8.529 5623423 123.273 4.077 8.528 36442640 112.287 4.737 7.508 2597876 112.236 4.730 6.809 1255786 112.261 2.612 7.502 9668521 112.261 2.621 6.810 4901130 112.243 2.730 6.810 3610456 112.250 7.502 6.809 96181408 112.248 6.809 7.498 99698168 119.741 4.730 7.859 38437388 119.748 4.262 7.860 12505428 119.753 0.773 7.858 29956536 119.973 4.898 7.859 3659887 119.945 2.582 7.859 15062685 119.937 2.699 7.859 20932260 119.938 1.933 7.858 17631080 119.817 8.863 7.859 5918473 120.371 4.263 8.861 31294490 120.298 1.961 8.859 9868738 120.360 0.782 8.860 11516189 120.357 4.452 8.861 10561944 120.365 3.896 8.861 11035964 120.386 4.110 8.861 7892316 120.369 2.585 8.861 3827387 120.367 2.700 8.860 6304750 120.209 8.458 8.857 2714057 120.187 4.701 8.853 21458240 120.185 2.879 8.854 5701628 120.183 3.254 8.852 3333254 120.259 4.887 8.854 3739889 120.172 1.535 8.852 5201417 120.164 9.162 8.856 1588018 120.367 7.856 8.860 5292083 124.734 4.108 8.730 13150871 124.739 1.333 8.730 34057636 124.743 8.440 8.729 13199896 124.759 7.863 8.731 1789994 124.710 1.147 8.729 2160458 124.744 3.910 8.730 21975636 117.619 4.453 8.439 5916724 117.631 8.734 8.439 13565038 117.619 1.332 8.438 20010902 117.621 3.981 8.438 23001130 117.620 2.256 8.438 10929456 117.619 1.924 8.438 39947840 117.622 7.858 8.437 16824224 117.531 8.091 8.437 3173911 119.889 1.342 7.859 4544760 119.966 8.443 7.859 15006643 119.950 3.994 7.858 11928646 119.980 2.265 7.861 3509607 119.963 4.437 7.859 17384316 119.976 8.095 7.858 15570541 119.955 1.129 7.858 3605224 122.827 0.777 8.092 6543231 122.843 3.921 8.093 5379699 122.761 1.943 8.092 2622668 122.849 7.854 8.092 15547724 122.847 4.435 8.092 15360576 122.846 2.576 8.093 6545620 122.844 2.699 8.092 9033359 122.842 3.750 8.092 16912660 122.843 1.131 8.092 38413336 122.861 7.683 8.092 16625303 122.872 1.833 8.095 2707909 117.031 4.431 7.684 2964854 117.018 8.091 7.682 17227444 117.034 3.753 7.683 10506115 117.027 1.131 7.682 17863336 117.031 1.808 7.684 42677884 118.022 4.434 7.657 3420258 117.899 8.091 7.657 2163179 117.957 3.723 7.655 3056275 117.845 1.117 7.656 3351842 118.081 4.019 7.657 9487624 118.005 4.186 7.656 19616884 117.998 1.829 7.657 37417872 117.980 1.463 7.656 15629020 108.438 4.029 7.792 2575254 108.415 1.840 7.791 8493675 108.412 1.453 7.790 3582414 108.417 3.656 7.792 20469118 108.425 8.662 7.791 4669497 108.417 4.192 7.792 28065742 122.805 7.797 8.660 3084726 122.821 3.653 8.660 11762606 122.818 4.196 8.660 11090280 122.824 4.361 8.661 5170436 122.813 1.752 8.657 10745136 122.846 1.141 8.658 6101243 122.817 0.835 8.662 5382504 122.793 8.290 8.663 2313054 122.812 1.464 8.662 6212908 116.864 8.665 8.282 2243591 116.853 4.364 8.280 29111838 116.831 1.750 8.279 3786632 116.837 1.467 8.279 2106714 116.843 0.839 8.279 9433470 116.834 5.162 8.280 4610336 116.855 4.690 8.283 2628778 116.860 1.931 8.277 4687013 116.842 2.224 8.280 5200184 116.834 1.184 8.280 14895355 122.246 5.164 8.446 11641447 122.178 4.700 8.446 10315254 122.232 4.008 8.445 4625210 122.259 8.783 8.450 5288678 122.265 1.436 8.434 14153218 122.258 1.194 8.445 10109202 121.989 5.166 8.779 3008207 121.969 4.694 8.781 10914020 121.989 8.448 8.780 8839410 121.982 1.199 8.780 9066027 121.996 1.580 8.779 1611017 121.981 1.346 8.780 30139112 121.990 7.661 8.780 7807672 121.986 3.956 8.780 15309949 117.251 4.693 7.666 3079118 117.250 8.784 7.658 7180728 117.168 1.367 7.671 15400879 117.216 1.916 7.662 13972283 117.241 2.229 7.659 14405155 117.327 8.630 7.659 1415348 117.200 7.881 7.659 9027989 110.582 1.928 7.372 1593979 110.535 1.935 6.809 1316283 110.574 7.376 6.811 77521152 110.570 6.810 7.372 83564432 110.558 2.303 7.371 10006903 110.565 2.303 6.811 6687541 110.546 0.780 7.374 2418674 110.603 0.788 6.811 2361860 110.532 1.002 7.373 1469115 118.892 0.823 7.891 2641656 118.861 7.660 7.890 7429704 118.846 4.184 7.890 5217264 118.861 1.342 7.890 7081868 118.853 1.653 7.889 6183954 118.846 8.627 7.890 5805820 118.860 3.981 7.889 4707656 118.858 1.929 7.888 9131309 118.856 2.200 7.890 9183039 119.617 3.959 8.625 6418730 119.602 7.891 8.624 7508382 119.700 4.183 8.623 2526966 119.610 1.343 8.626 5275738 119.616 1.610 8.625 5412518 119.617 3.360 8.625 7599338 119.613 2.399 8.624 9341898 119.616 7.178 8.625 8460028 119.632 7.658 8.625 2553393 119.619 2.006 8.624 20526802 119.847 1.342 7.175 1946838 119.857 7.897 7.179 1951059 119.854 8.627 7.178 8000097 119.866 3.357 7.179 2911022 119.824 2.392 7.178 1556116 119.853 4.075 7.179 10415210 119.836 1.575 7.178 11051511 119.849 1.944 7.179 20468484 119.853 0.874 7.179 9168592 119.864 7.648 7.178 11857750 119.815 8.257 7.178 2029585 119.848 3.954 7.178 6886018 121.927 4.181 7.646 5015574 121.876 1.928 7.649 8446315 122.128 3.594 7.643 5822148 121.855 2.131 7.648 13627956 121.888 1.001 7.647 14652099 121.867 8.259 7.648 6303602 122.030 7.199 7.643 6387980 117.713 0.752 8.257 6509712 117.711 4.219 8.260 1978187 117.680 3.354 8.258 2909004 117.752 7.178 8.252 2305246 117.687 7.650 8.256 5915902 117.703 3.607 8.258 2037052 117.701 2.129 8.257 7442731 117.697 1.003 8.256 3726038 117.678 3.975 8.257 5459327 117.712 1.742 8.256 6661029 117.712 1.240 8.255 6074927 117.707 1.970 8.258 10638729 117.709 7.926 8.255 5468594 119.478 8.255 7.929 7253994 119.502 1.210 7.932 5309638 119.488 4.259 7.929 10720696 119.494 1.992 7.930 28433438 119.492 1.635 7.933 7008067 119.471 8.079 7.931 11497232 122.250 3.602 8.093 3824418 122.226 7.934 8.092 11578324 122.234 1.984 8.092 16644545 122.231 4.193 8.092 16091752 122.232 1.513 8.092 37682380 122.200 7.751 8.092 15878484 117.593 3.615 7.757 1597206 117.503 0.800 7.764 2422773 117.678 3.982 7.759 2822710 117.712 8.094 7.755 14127715 117.691 1.515 7.756 14346456 117.710 4.497 7.756 12666543 117.713 1.665 7.756 28772572 104.526 8.087 7.717 1729425 104.524 1.520 7.720 2627014 104.498 4.494 7.718 5160666 104.530 1.662 7.720 5767002 104.518 3.830 7.718 16305710 104.523 4.263 7.719 16062509 104.520 8.456 7.719 12262109 119.628 3.962 8.454 2696616 119.636 7.724 8.453 14316428 119.618 3.828 8.457 4223816 119.582 4.264 8.453 7910404 119.632 2.871 8.454 6858996 119.650 3.251 8.453 9959972 119.647 7.009 8.453 12081743 125.855 5.444 9.161 1944865 125.883 8.836 9.157 2125294 125.859 4.890 9.159 11646916 125.863 1.861 9.159 10396447 125.852 1.561 9.160 5406279 125.867 4.005 9.160 5561109 125.859 1.701 9.159 23165044 125.890 8.754 9.160 2186114 127.756 5.445 8.735 6050989 127.732 9.531 8.740 1872698 127.762 4.016 8.736 15567318 127.757 1.798 8.735 17862350 127.769 0.832 8.735 12336846 126.778 8.735 8.524 2442846 126.784 0.839 8.526 20414340 126.775 4.311 8.526 15640163 126.774 1.688 8.525 27177248 126.776 1.349 8.526 9797862 126.781 4.078 8.525 54864836 124.885 0.826 8.497 9229625 124.925 1.733 8.498 12098953 124.937 1.434 8.498 15128550 124.930 1.553 8.499 41065152 124.936 4.310 8.499 86355136 122.297 4.289 8.433 78713208 122.271 0.810 8.435 10456114 122.302 2.138 8.433 8800591 122.283 1.820 8.434 39005648 122.287 1.543 8.434 11592174 120.198 4.204 8.574 39855436 120.193 1.838 8.575 7843572 120.121 4.609 8.572 17909244 120.171 3.039 8.574 14611969 ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C (Aliph) NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "Aliphatic C" 2 H H 3 H "Aliphatic H" stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 54.699 1.194 4.283 247574 54.701 8.465 4.210 458572 54.802 1.512 4.969 1021827 54.797 4.295 4.975 2488195 54.833 4.460 4.975 856657 54.322 7.243 3.913 193327 54.260 3.074 3.914 431472 54.224 1.772 4.354 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1.151 2.120 408949 36.101 1.134 2.218 416182 54.337 8.938 5.331 341016 54.328 1.196 5.327 377313 54.348 1.938 5.326 649713 54.331 2.097 5.325 361300 54.329 8.648 5.325 1136028 54.412 0.615 5.330 191334 54.359 0.318 5.325 336087 54.267 9.290 5.344 198606 54.880 8.951 1.198 228998 54.822 8.956 1.905 178448 54.932 1.933 1.199 975041 54.952 0.318 1.200 185036 33.670 1.216 2.077 253152 33.667 0.318 2.081 335183 31.996 1.722 4.415 2958778 31.812 0.784 4.436 376078 32.031 8.629 4.410 4348359 31.791 2.962 4.430 478775 36.535 4.411 1.736 1190608 36.553 1.350 1.730 2995657 36.542 2.889 1.729 254304 36.617 9.096 1.729 168307 36.586 2.537 1.733 436594 36.560 8.634 1.733 1451499 48.498 8.630 1.343 1153789 53.060 8.628 1.640 642718 53.008 4.381 1.637 911068 54.085 8.635 5.246 457137 54.031 0.731 5.231 1270873 54.052 8.890 5.241 1510134 44.572 4.412 1.662 162450 44.599 8.624 1.308 842939 44.603 8.624 1.663 977094 44.607 1.309 1.663 4248574 44.599 1.666 1.307 3774810 44.604 0.767 1.308 1826860 44.625 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7.089 3.253 644750 45.662 0.726 4.372 1675996 45.667 8.178 4.372 1656704 45.690 7.545 4.377 283226 44.885 8.602 0.724 946894 44.895 4.652 0.725 629847 44.874 4.371 0.724 1701317 44.880 8.177 0.725 1021825 44.833 7.557 0.723 304586 44.889 6.700 0.724 1068895 40.896 4.732 2.837 205745 41.268 4.226 2.710 224585 40.858 1.093 2.694 668778 40.867 1.097 2.838 494612 37.624 6.854 4.190 666415 37.637 7.099 4.198 260875 37.696 2.798 4.177 209645 37.620 6.563 4.191 348546 37.661 7.532 4.175 1280808 37.643 1.099 4.188 2848365 47.197 7.555 4.306 253030 47.198 1.101 4.310 3724052 47.195 6.748 4.307 219942 45.994 7.082 1.127 206940 45.721 2.704 1.103 684757 45.716 7.554 1.104 904430 45.722 4.301 1.102 2999970 45.705 6.569 1.103 274834 33.044 8.907 4.546 473597 33.153 6.853 4.532 412139 32.993 2.585 4.543 561039 32.974 2.765 4.538 521051 33.012 6.751 4.533 264254 32.995 9.179 4.543 842999 32.953 1.271 4.549 203499 39.373 4.311 2.605 165212 39.352 4.328 2.767 265250 39.398 6.736 2.596 348194 39.462 9.177 2.594 259570 39.511 9.180 2.764 210159 39.253 0.831 2.768 166333 39.335 2.094 2.761 202011 47.282 9.461 1.296 349833 47.267 1.773 1.294 1356456 47.245 8.880 1.294 172588 47.249 6.858 1.295 441042 47.276 6.573 1.297 1117193 47.267 9.181 1.296 1337568 47.302 5.182 1.297 603753 47.280 9.336 1.296 1227941 47.346 0.837 1.297 6196545 47.272 7.090 1.297 2325160 53.832 0.848 5.469 216237 53.798 1.294 5.460 183771 53.856 9.341 5.465 1498501 53.835 1.845 5.467 989531 53.885 2.001 5.466 698573 32.997 4.157 1.968 336482 32.406 8.087 1.838 326250 32.567 6.696 1.849 349053 32.604 6.695 1.974 258543 32.583 9.338 1.847 358825 32.581 9.338 1.975 374521 34.197 5.462 1.842 299123 34.162 8.052 1.844 421465 34.164 8.056 2.052 641372 34.126 6.620 2.049 428795 34.174 6.642 1.847 293626 34.130 9.338 1.841 336968 34.173 9.328 2.053 274235 53.992 9.345 5.236 376226 53.981 9.103 5.217 1131568 31.933 4.026 2.113 225765 31.747 1.277 2.129 297141 31.807 9.337 1.595 230065 31.758 9.340 2.128 218519 31.690 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1.354 2.546 375011 40.779 1.388 3.017 294602 40.705 9.048 3.028 518994 40.704 2.547 3.028 1992482 40.713 3.028 2.547 2004432 40.661 1.763 3.034 328840 40.781 1.545 3.030 351940 32.412 8.296 4.347 533451 32.371 2.266 4.344 1384703 32.368 2.559 4.348 305200 32.370 0.543 4.344 2004936 31.252 8.290 2.252 166415 31.252 4.350 2.083 263581 31.252 4.341 2.256 326359 31.252 4.341 2.256 326359 31.252 2.579 2.090 495519 31.252 2.580 2.256 490603 31.252 0.761 2.238 244670 41.988 8.691 1.987 942644 41.992 8.290 1.986 331022 41.987 4.340 1.985 495005 41.993 2.324 1.985 2168770 41.978 2.581 1.986 1997861 41.981 7.274 1.987 1198928 41.991 0.573 1.986 1458630 33.720 1.345 2.305 661392 33.654 8.294 2.329 672728 33.603 8.305 2.579 406903 33.639 4.338 2.331 233601 33.667 4.341 2.581 218759 33.607 8.693 2.334 254998 33.540 8.693 2.578 176087 33.545 2.470 4.419 896582 33.498 7.271 4.421 689581 33.549 2.175 4.419 3741856 54.285 8.688 2.151 754951 54.288 8.688 2.272 869701 54.306 4.415 2.148 859143 54.285 4.421 2.276 565754 54.282 7.264 2.154 275562 54.286 7.265 2.270 355401 37.468 3.004 2.190 419410 37.495 8.686 2.187 1049792 37.517 8.690 2.477 1205855 37.490 4.417 2.188 1335587 37.479 4.411 2.478 849509 37.499 2.474 2.187 8581015 37.493 7.266 2.189 317740 37.474 7.269 2.481 296176 37.458 1.562 2.478 302873 37.491 0.829 2.477 848207 37.506 2.183 2.477 10293991 31.796 7.267 4.436 1055853 31.789 1.519 4.439 2058079 31.813 1.312 4.435 2091652 36.071 3.754 1.518 255670 36.088 3.755 1.783 255869 36.004 3.953 1.521 236579 35.794 0.871 1.546 1020673 35.777 0.859 1.756 952492 36.045 3.027 1.529 244684 36.077 7.268 1.522 636500 36.040 7.266 1.781 557796 36.045 4.432 1.522 428315 36.108 4.437 1.780 705233 36.061 1.376 1.521 1117012 36.100 1.370 1.776 1428644 36.053 2.985 1.530 245249 36.028 7.590 1.519 236473 36.071 7.590 1.789 210431 35.865 1.266 1.768 1611881 35.977 2.991 1.779 293841 49.166 7.269 1.286 535589 49.160 4.434 1.285 673674 49.091 4.431 1.382 554638 48.996 2.963 1.289 1617955 49.135 7.614 1.289 170512 41.998 4.431 2.956 364623 52.843 4.429 1.593 356796 37.125 7.262 4.210 198152 36.981 7.592 4.207 693347 36.960 1.958 4.211 1136364 36.957 0.542 4.204 534822 37.002 8.258 4.205 2094611 36.922 2.716 4.207 311384 32.336 7.595 1.953 1169834 32.326 0.540 1.953 1268316 32.300 8.258 1.955 344975 32.262 4.242 1.969 1528340 44.507 4.345 0.543 1494470 44.513 2.290 0.541 225760 44.488 8.684 0.542 197815 44.505 7.262 0.542 1316947 44.506 7.591 0.543 2093768 44.499 8.263 0.544 478924 44.483 4.213 0.541 603444 44.497 1.959 0.542 2672686 45.302 2.580 0.784 589067 45.306 7.245 0.787 427729 45.308 4.260 0.784 1800129 45.303 2.700 0.784 719889 45.318 8.877 0.783 1092463 45.326 1.982 0.784 4692973 44.981 8.263 0.781 681400 41.284 8.255 2.700 825493 41.307 8.263 2.816 713244 41.359 8.837 2.708 190506 41.500 8.866 2.848 194527 41.265 1.505 2.700 629332 37.805 0.538 4.084 303263 37.802 8.843 4.083 763229 37.819 3.077 4.083 2054297 37.812 7.224 4.082 1015483 37.852 8.346 4.091 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1.099 1.903 614741 38.156 3.998 0.687 1250635 38.156 7.525 0.688 724686 38.130 4.171 0.687 584661 38.152 1.898 0.686 2027585 38.151 1.419 0.688 3037530 38.116 8.160 0.687 292413 50.936 3.997 1.097 550468 50.940 4.000 1.411 446912 50.953 7.528 1.098 768718 50.952 7.528 1.409 810883 50.936 4.166 1.099 383982 50.958 4.165 1.408 427375 50.921 1.896 1.097 548937 50.956 1.894 1.406 1040199 50.955 0.696 1.096 2926245 50.953 0.688 1.404 2895820 51.071 0.713 1.409 2652819 50.954 1.403 1.096 3765694 50.964 8.151 1.106 273586 50.966 8.144 1.412 277110 50.963 1.097 1.407 4191449 34.744 8.142 4.463 923125 34.753 3.811 4.463 1916351 34.754 8.438 4.462 1567129 34.747 4.005 4.447 1114067 34.840 7.629 4.454 199897 34.747 0.736 4.463 621228 40.723 8.140 3.831 590613 40.724 8.142 3.772 607223 40.702 4.460 3.772 801297 40.724 8.435 3.777 294412 40.738 0.758 3.831 1037102 40.652 1.360 3.828 264696 45.576 8.437 3.972 1126995 45.604 7.630 3.968 459010 45.554 8.442 3.855 1336428 36.527 7.641 4.078 892320 36.489 1.714 4.078 1226573 36.519 1.001 4.076 954227 36.501 1.341 4.078 701258 36.504 0.743 4.077 3196111 36.499 2.625 4.081 240821 36.506 8.538 4.077 3706577 38.618 7.643 1.717 1389763 38.601 4.076 1.716 897804 38.663 1.016 1.722 852102 38.612 1.351 1.719 1147428 38.675 8.541 1.720 412644 38.642 0.741 1.720 4313194 37.064 3.802 0.728 449563 37.107 4.073 0.733 1010307 37.116 8.539 0.733 330449 37.098 7.643 0.733 713253 37.109 1.341 0.733 4004238 37.071 1.719 0.729 3045606 51.147 3.826 0.997 140610 51.169 3.828 1.347 246081 51.139 7.642 1.006 759632 51.140 7.642 1.342 868206 51.125 4.070 1.004 531702 51.155 4.075 1.342 578205 51.131 1.007 1.342 5915490 51.131 1.343 1.006 5519990 51.094 8.540 1.008 224438 51.140 8.538 1.340 264310 51.141 1.716 1.008 753883 51.126 1.720 1.342 1040280 51.134 0.736 1.006 3938250 51.144 0.741 1.342 4242842 41.486 3.827 0.744 196981 41.500 7.647 0.741 1114562 41.517 1.716 0.741 3709979 41.558 1.340 0.739 1484689 41.537 8.533 0.740 1095100 41.536 7.860 0.740 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7.856 2.237 186361 36.284 7.865 2.274 269443 36.320 1.913 2.241 5320576 36.238 3.996 2.242 1014024 36.320 1.920 2.271 4804816 31.719 2.262 4.439 223398 31.756 7.858 4.430 1416648 31.752 2.563 4.430 2073274 31.749 2.694 4.430 1399837 31.752 8.101 4.429 1359283 31.883 1.150 4.429 311770 31.764 7.643 4.432 636757 40.481 7.861 2.561 788978 40.471 7.860 2.692 912436 40.491 4.433 2.565 728388 40.522 4.430 2.690 572643 40.482 8.100 2.568 381352 40.733 1.546 2.552 352270 54.153 8.101 3.747 1593951 54.153 1.127 3.748 4785838 54.159 0.760 3.748 1091690 54.144 7.686 3.748 1206142 42.207 8.704 1.127 242231 42.229 3.919 1.125 1541606 42.256 7.850 1.124 463230 42.226 3.749 1.125 4857992 42.220 7.685 1.125 1948814 42.163 1.805 1.127 494934 42.222 8.102 1.125 4347487 33.955 1.820 4.016 4027935 33.948 7.675 4.016 2797060 34.063 2.944 4.020 180757 32.051 4.202 1.798 789609 32.414 7.680 1.818 2936064 32.428 4.012 1.815 2127471 53.139 7.672 1.663 957285 42.072 4.020 2.946 631698 48.931 7.678 1.400 1642377 33.117 7.658 4.188 2285204 33.095 1.433 4.187 2280570 33.100 1.851 4.185 4289916 33.116 7.780 4.185 1774447 32.911 7.666 1.815 1339334 32.981 4.165 1.817 2080240 32.928 2.976 1.823 292295 53.205 4.209 1.670 581386 42.044 7.663 2.955 386743 48.974 4.189 1.411 956351 44.415 7.787 3.651 1448209 44.445 7.788 4.198 1255305 44.418 3.651 4.196 3410522 44.414 4.200 3.652 3391517 44.412 8.677 3.653 1416112 44.429 8.677 4.197 1323307 44.481 1.735 3.649 191385 44.407 1.720 4.197 236961 36.196 8.675 4.363 631816 36.194 8.288 4.363 2494832 36.223 1.922 4.358 365700 38.812 8.675 1.748 1259222 38.848 4.368 1.746 491806 38.779 1.132 1.747 1023913 38.793 8.289 1.746 308347 36.884 8.681 0.704 741827 36.888 4.365 0.705 902387 36.894 8.289 0.705 384985 36.904 1.967 0.706 2423319 36.926 2.239 0.704 530737 36.910 7.864 0.707 183910 37.104 7.138 0.733 341981 51.562 8.678 1.141 707272 51.552 8.668 1.455 764657 51.556 4.368 1.147 375240 51.596 4.367 1.452 446612 51.591 1.747 1.141 804662 51.650 1.750 1.447 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3.950 282825 31.252 8.638 3.951 507537 31.252 2.385 3.951 409128 31.252 7.184 3.951 174050 31.252 1.997 3.951 1255329 41.952 8.784 1.346 3664461 41.932 7.666 1.346 1663682 41.976 1.984 1.345 1105600 34.420 0.882 3.947 1325003 34.449 2.281 3.950 1884981 34.426 7.181 3.945 426082 34.413 7.667 3.949 951978 34.484 1.934 3.963 2217827 52.111 0.846 2.207 393622 52.171 8.290 2.214 245593 52.176 7.663 2.213 707869 52.203 3.957 1.940 870113 52.174 3.953 2.214 655671 52.107 7.895 1.937 385674 52.240 7.894 2.215 360320 52.120 0.818 1.947 545423 33.711 7.663 2.305 1094684 33.735 3.976 2.301 1732372 33.708 6.824 2.303 711195 33.726 0.774 2.307 1324796 32.238 7.896 4.182 720620 32.192 1.319 4.184 872072 32.225 1.655 4.191 912369 32.369 7.647 4.190 535588 32.234 0.784 4.187 977626 32.222 0.995 4.179 1064810 32.281 8.276 4.182 198574 53.853 7.892 1.332 307132 53.907 7.886 1.643 372616 53.905 4.195 1.329 217627 53.879 4.176 1.648 197109 53.812 1.894 1.335 599961 53.860 2.174 1.338 336211 53.682 7.153 1.681 230498 53.888 0.780 1.329 272144 53.704 2.144 1.653 551485 41.218 7.887 1.875 858728 41.223 4.184 1.874 1291102 41.263 8.651 1.875 266562 41.223 1.006 1.874 3193862 41.234 8.265 1.876 291295 41.245 3.997 1.874 451640 32.023 7.891 2.184 424582 32.002 1.338 2.188 435099 36.305 8.636 3.353 725509 36.309 2.395 3.356 496174 36.306 7.174 3.356 538078 36.310 8.263 3.358 304521 36.299 1.219 3.356 325173 36.285 1.737 3.356 613871 36.315 0.693 3.355 210084 36.343 7.932 3.354 196585 36.301 2.002 3.355 2659911 53.012 8.636 1.993 827486 53.030 3.350 1.993 795597 53.034 7.175 1.982 611602 37.301 3.953 2.037 275174 37.318 3.953 2.392 355863 37.294 1.351 2.390 339985 37.373 8.639 2.040 809055 37.367 8.637 2.394 1223375 37.309 3.349 2.035 852674 37.302 3.350 2.397 639592 37.312 2.387 2.041 5308468 37.329 7.154 2.040 723548 37.336 7.165 2.394 499848 37.324 1.562 2.392 1142396 34.092 7.184 4.073 936075 34.069 1.563 4.071 1861261 34.099 0.856 4.075 3183807 34.180 7.949 4.062 402385 34.102 1.955 4.074 2142279 34.107 1.781 4.065 1575374 34.219 8.116 4.063 258174 41.737 8.639 1.566 706597 41.745 2.392 1.565 1414498 41.348 7.183 1.926 1423368 41.349 4.076 1.923 896583 41.355 0.875 1.571 2520642 41.349 7.651 1.568 580627 41.329 7.650 1.925 659568 49.152 3.952 0.891 978246 49.189 7.179 0.888 498534 49.179 4.066 0.891 545473 47.039 7.181 0.850 866664 47.044 4.077 0.849 4005669 47.157 1.571 0.844 3915462 47.046 7.935 0.849 236782 47.060 3.042 0.853 232383 47.109 8.134 0.840 217074 48.927 7.678 1.471 1579718 41.998 7.651 3.602 1029484 41.994 2.133 3.603 657461 42.023 0.779 3.602 1908371 42.011 0.996 3.601 2287582 41.966 8.268 3.605 337475 41.970 8.098 3.597 424368 41.998 1.514 3.601 1051294 31.983 7.901 2.117 175166 31.695 4.176 2.131 520648 31.699 7.652 2.128 1000121 31.682 3.597 2.132 378272 31.722 0.777 2.129 2063429 31.690 0.994 2.128 1494192 31.654 8.265 2.129 557487 45.284 3.746 0.785 486180 45.313 7.863 0.784 1229991 45.022 7.651 0.782 968610 44.982 3.602 0.782 2074081 44.996 2.130 0.782 3227434 44.953 1.266 0.782 1746422 45.255 8.100 0.785 504250 44.992 1.685 0.783 1057936 46.444 3.972 0.998 259256 46.462 7.377 0.995 176157 46.455 2.289 0.997 750361 46.478 7.900 0.999 281442 46.459 4.181 0.999 1140346 46.470 7.182 0.996 429277 46.456 7.650 0.998 3902963 46.458 3.601 0.998 3240477 46.458 2.132 0.998 3970698 46.461 8.263 0.998 765392 46.470 1.912 0.998 1338108 46.444 1.727 0.996 306587 33.623 8.257 3.968 516667 33.624 1.250 3.970 1764886 33.642 1.956 3.975 469668 33.662 7.930 3.962 221948 35.394 3.317 1.196 167067 35.376 8.253 1.203 234696 35.255 3.965 1.214 225920 35.532 1.749 1.214 523153 35.406 1.736 1.195 558682 35.420 0.692 1.185 216810 35.478 1.963 1.215 272677 43.530 0.326 1.261 3580189 43.539 2.118 1.262 579234 43.500 0.761 1.263 6263906 43.518 8.265 1.263 987012 43.543 3.969 1.262 2947462 43.504 7.929 1.267 231078 43.517 2.881 1.262 421125 43.482 3.269 1.263 370206 43.520 7.078 1.261 1350490 31.471 8.265 0.688 441515 31.479 1.748 0.687 404291 31.558 0.708 1.955 941414 31.466 1.966 0.688 1294514 31.455 1.250 1.986 878420 31.476 1.234 0.690 578757 35.516 7.933 4.257 1296583 35.509 1.983 4.257 3037560 35.509 1.754 4.257 847125 35.509 1.633 4.258 1366758 35.520 8.089 4.257 588503 35.506 1.527 4.257 1098258 35.508 7.733 4.259 527545 32.279 0.839 1.951 2156368 32.256 7.934 1.979 1764921 32.272 8.095 1.985 1175158 53.361 4.061 1.766 362079 53.367 7.931 1.768 407792 53.368 4.255 1.767 451093 53.308 3.039 1.766 4280498 42.071 1.753 3.032 11645500 48.981 4.022 1.606 1133462 48.935 7.933 1.638 441830 48.969 4.251 1.632 702720 48.987 8.113 1.629 207529 54.698 0.815 4.192 233356 54.679 8.099 4.181 1606321 54.684 1.514 4.183 6029246 54.669 7.746 4.185 606876 41.932 3.603 1.512 1550574 41.927 7.937 1.515 639868 41.927 8.098 1.513 5581391 41.934 4.183 1.513 5956857 41.932 7.752 1.511 2352491 52.035 1.662 4.497 4146997 52.031 7.748 4.497 1813835 43.212 0.292 1.656 286855 43.229 3.966 1.660 939389 43.228 4.500 1.661 3024124 43.246 8.459 1.662 565537 43.230 7.030 1.661 2455007 43.232 7.755 1.661 4968764 45.386 7.725 3.833 1528456 45.393 7.724 4.265 1402878 45.385 3.834 4.264 2435896 45.385 4.262 3.833 2144174 45.363 8.466 4.263 337004 41.771 8.853 2.889 234413 41.779 8.459 3.250 287237 41.781 7.024 3.248 397074 41.991 8.708 2.897 274237 41.937 8.500 2.906 610929 54.832 1.508 4.864 975057 54.934 4.011 4.857 725907 35.617 8.855 1.866 614645 35.572 9.169 1.917 493721 35.591 1.531 1.924 2025506 42.111 8.706 2.995 187227 42.049 1.924 3.030 1276671 48.673 9.511 1.528 166678 48.736 8.857 1.531 763661 48.871 3.012 1.518 2972382 48.730 9.167 1.530 449318 32.530 5.446 4.004 559956 32.552 7.095 4.005 254650 32.537 9.523 3.999 271952 32.552 9.171 4.010 359200 32.535 8.742 4.004 1403502 53.619 9.169 1.687 1015722 53.611 8.739 1.677 448080 53.571 0.858 1.663 1825370 53.154 4.009 1.666 1235622 35.808 4.011 1.823 589855 37.360 1.360 4.082 188178 37.348 8.735 4.082 724660 37.376 1.778 4.084 1089040 37.314 0.834 4.083 3632183 37.344 8.528 4.083 4092756 32.963 8.525 1.745 2150101 32.869 8.745 1.796 1097927 44.882 2.766 0.836 474494 44.998 4.078 0.840 2417593 45.006 1.797 0.840 4532373 45.073 8.525 0.844 1994184 44.743 1.471 0.828 1584143 44.577 5.448 0.823 543490 44.650 3.682 0.825 1407426 44.646 8.744 0.824 2097127 45.045 8.525 0.785 320864 44.626 9.521 0.823 1090321 32.025 0.838 4.321 768089 31.925 1.707 4.312 2783929 31.911 1.322 4.312 1326666 31.928 8.519 4.311 7208796 32.946 4.088 1.659 289450 32.951 4.309 1.668 1091239 32.945 8.524 1.666 2210974 32.966 1.337 1.667 1785426 52.980 8.517 1.625 791147 42.044 4.300 2.928 320528 48.725 4.310 1.299 694320 48.758 8.522 1.297 1177977 54.719 0.807 4.286 2890662 54.723 8.464 4.286 5136340 42.986 2.808 1.502 1346638 42.977 4.230 1.503 4043032 49.182 2.182 1.375 214309 48.670 8.519 1.373 1256069 50.878 8.514 1.557 1262419 50.874 4.290 1.558 696970 50.752 0.784 1.562 4906627 32.003 8.483 4.204 2925044 32.002 3.030 4.205 243706 32.006 1.832 4.202 4111957 32.144 2.135 4.191 2029356 54.410 8.460 1.855 1446856 54.419 4.208 1.798 1252270 54.419 4.208 1.798 1252270 35.978 8.453 2.100 547329 35.978 8.458 2.165 581496 35.950 4.210 2.098 522752 35.965 4.207 2.160 644876 31.645 8.335 4.597 1110394 53.815 4.584 3.010 2008960 53.729 4.598 3.143 1243648 53.745 8.323 3.144 239258 33.079 8.319 4.416 299112 53.790 4.413 3.081 926051 53.757 8.338 3.081 263476 53.755 8.327 3.184 128782 53.794 4.413 3.194 846375 53.843 8.514 3.006 373946 53.870 8.509 3.056 370271 53.831 4.582 3.068 1770238 ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C (Arom) NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "Aromatic C" 2 H H 3 H "Aromatic H" stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 134.251 6.588 6.951 2021053 134.256 2.723 6.951 1101369 134.243 1.735 6.955 286292 134.217 0.793 6.948 189075 134.281 1.565 6.948 243510 134.262 8.741 6.951 407770 134.330 8.961 6.951 255617 134.259 9.334 6.953 518537 134.271 9.652 6.950 206333 132.869 6.559 7.076 2634215 132.958 8.819 7.078 674618 132.964 3.239 7.078 700370 132.912 2.789 7.077 885582 132.855 0.819 7.078 554882 132.977 1.288 7.079 568287 133.009 7.331 7.081 397778 132.977 8.591 7.074 185593 132.707 4.332 6.982 884089 132.727 2.670 6.982 558844 132.704 3.130 6.983 535189 132.682 1.902 6.983 331773 132.747 0.844 6.983 723085 132.720 0.692 6.981 622228 132.726 6.764 6.983 2781932 132.725 7.428 6.981 611643 132.193 6.555 7.060 1566466 132.338 2.837 7.060 634062 132.086 3.075 7.056 575090 132.181 1.063 7.055 623250 132.246 1.600 7.057 313305 132.183 1.868 7.055 467618 133.957 9.170 6.731 293219 133.991 4.289 6.731 180941 134.003 2.759 6.734 605179 133.988 2.581 6.734 602956 133.982 1.968 6.733 176371 133.964 1.834 6.736 308237 133.988 1.281 6.735 229430 134.037 1.158 6.734 215918 134.004 0.841 6.739 289872 134.016 0.724 6.733 196406 117.692 0.823 6.682 467734 117.747 0.722 6.682 574639 117.779 1.961 6.683 339306 117.759 1.836 6.681 685049 117.357 0.822 6.564 1532990 117.373 1.281 6.564 972267 117.316 4.445 6.562 275581 117.566 7.070 6.560 3362722 117.337 9.579 6.563 789270 117.265 8.123 6.564 239326 118.040 0.234 6.543 382768 117.772 8.968 6.590 258201 117.828 6.950 6.595 1961403 117.828 2.844 6.575 294793 117.357 0.822 6.564 1532990 117.373 1.281 6.564 972267 118.014 1.865 6.549 882783 117.566 7.070 6.560 3362722 118.123 7.507 6.546 309882 117.958 2.853 6.558 255692 117.762 1.621 6.574 663999 118.599 6.980 6.766 3918768 118.602 4.330 6.764 341079 118.626 2.779 6.766 374340 118.599 1.892 6.765 498195 118.514 1.475 6.766 215030 118.578 0.308 6.763 297387 118.599 0.658 6.766 923777 127.730 7.320 6.848 263355 127.721 7.082 6.850 2190387 127.724 4.469 6.848 813901 127.740 4.182 6.850 292523 127.724 3.558 6.849 508103 127.737 3.024 6.850 465085 127.747 1.286 6.848 233603 127.709 0.838 6.849 606384 127.809 9.159 6.850 199517 127.691 8.892 6.853 382899 130.146 7.081 7.328 712210 130.022 3.553 7.333 166286 131.106 6.847 7.080 1409681 131.157 1.289 7.085 617939 131.132 0.822 7.089 603278 131.126 0.299 7.107 211879 131.204 1.684 7.100 431734 131.037 3.544 7.083 191201 131.228 9.155 7.076 277021 131.151 8.858 7.092 160685 131.106 7.319 7.087 742602 131.158 3.063 7.206 1042654 131.142 4.066 7.204 557004 131.192 0.760 7.207 815997 131.173 1.116 7.210 251487 131.145 8.830 7.205 403910 131.414 3.061 7.263 479800 131.414 4.070 7.259 252063 131.414 0.758 7.263 674844 131.414 8.832 7.259 177615 131.916 2.862 7.056 640645 132.086 3.075 7.056 575090 131.760 9.561 7.064 149602 131.524 8.845 6.992 211767 131.613 2.866 7.001 494006 131.562 1.658 6.996 536581 131.613 3.100 7.001 186086 131.575 8.447 6.991 430429 131.613 9.524 6.990 180566 131.615 3.238 6.995 250628 129.474 7.108 7.109 3785110 129.550 1.709 7.110 233771 129.716 0.993 7.105 310509 129.692 0.942 7.107 302706 129.662 0.306 7.101 178452 129.007 1.509 7.119 366733 128.975 2.013 7.118 308004 129.894 0.753 7.279 267041 131.507 3.237 7.089 87591 131.576 2.870 7.091 361134 131.576 1.294 7.091 437229 131.576 0.805 7.091 426223 131.576 0.297 7.103 144277 131.576 9.540 7.068 306028 ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C (Aliph) NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "Aliphatic C" 2 H H 3 H "Aliphatic H" stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_2 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 59.337 4.547 5.168 2531860 56.018 5.158 4.537 2229099 42.409 5.533 3.687 2872457 42.400 4.839 3.691 959648 60.570 6.763 4.332 1202911 60.272 7.108 3.366 627934 57.674 7.036 3.985 662369 54.559 7.067 4.881 598816 59.301 0.785 5.163 957304 58.424 1.497 4.350 590193 42.143 7.083 1.994 1007281 62.241 6.991 0.681 1511078 62.246 6.765 0.680 1400677 57.518 4.412 4.687 1336944 61.800 5.050 5.214 5680328 56.648 4.621 4.376 2547496 55.393 4.367 4.635 11678653 56.998 4.296 4.552 2283078 55.896 4.568 4.309 2278696 61.032 3.974 4.232 2631364 61.007 3.757 4.231 1437249 45.741 4.193 3.940 1449053 45.735 3.031 3.729 888025 45.733 3.031 3.964 862855 60.513 3.814 4.094 1034266 60.557 3.946 4.096 2140056 54.555 4.723 4.879 2587717 52.979 4.884 4.714 1084298 61.576 3.811 4.080 816270 61.576 3.949 4.078 2242086 39.958 5.548 3.927 2020065 39.701 4.329 4.006 5860475 39.616 4.416 4.128 5755889 42.409 0.332 3.687 1253011 42.412 0.748 3.687 1502933 42.404 0.334 3.609 1207799 42.366 1.364 3.607 837063 62.785 2.880 1.772 892290 62.784 2.876 1.877 853898 62.776 4.699 1.769 1415865 62.771 4.695 1.874 1347215 62.767 7.240 1.758 628317 62.827 7.217 1.878 556202 62.731 7.082 1.770 598552 62.791 7.071 1.881 564261 62.786 6.601 1.779 586637 62.803 6.608 1.876 960972 61.137 4.424 2.494 2053750 60.783 4.372 2.141 2253857 60.743 0.907 2.011 2420766 60.807 0.920 2.142 2125446 60.773 4.373 2.010 2097174 57.099 6.606 1.766 553861 60.416 4.489 2.056 5075614 56.852 3.675 6.055 5282566 56.849 5.102 6.055 3757032 42.774 6.050 3.676 6874348 42.768 5.104 3.676 2202951 50.375 6.601 1.639 923428 50.359 6.606 1.461 590157 54.807 5.179 5.592 4096181 60.779 1.137 1.630 1265690 60.742 2.740 1.728 928935 60.756 1.142 1.729 2338410 56.334 3.115 5.466 1241160 56.364 7.074 5.466 1184552 56.338 4.018 5.467 3504083 44.969 7.068 2.882 1091217 44.933 7.065 3.118 968345 57.182 3.678 5.927 2943073 57.178 3.958 5.927 2984318 57.194 5.627 5.927 4468064 43.134 5.922 3.678 4016888 43.144 5.923 3.961 4034920 43.157 5.634 3.676 1420762 43.132 5.627 3.962 1381212 45.527 7.074 0.308 1946216 52.457 4.770 5.175 4911763 49.329 7.103 0.823 1633572 54.178 3.046 4.398 7809051 61.696 4.393 2.744 3751910 61.695 2.741 3.054 27135950 61.705 3.050 2.745 22496292 61.680 4.397 3.049 6096109 45.755 3.719 4.317 12199187 45.759 4.317 3.721 12247309 61.562 4.148 4.697 3139930 61.577 1.145 4.697 5048770 61.586 4.416 4.698 1752412 61.679 0.930 4.699 661394 46.472 4.698 4.148 2542332 60.655 4.765 5.045 862934 60.721 1.713 5.048 1402585 60.759 0.901 5.039 1661673 60.706 1.598 5.046 1484606 60.718 1.051 5.045 3338977 60.708 5.215 5.047 3494013 41.889 7.108 1.730 1237060 41.954 5.049 1.735 1000766 41.283 7.104 1.032 5290096 50.451 5.924 5.633 4224442 50.448 3.678 5.630 980653 50.433 3.953 5.632 997484 60.365 0.736 4.837 1590831 60.356 0.260 4.838 2744096 60.370 5.535 4.840 3704982 60.346 3.648 4.841 983899 60.348 1.371 4.841 1944963 61.855 7.098 0.350 2828274 61.835 6.552 0.351 645000 51.951 7.102 1.360 632899 41.466 7.070 0.257 1651236 41.443 6.556 0.260 2018058 61.706 1.116 5.193 7080738 61.755 5.609 5.174 7661836 61.718 3.885 5.178 1830585 46.475 5.179 3.895 1104010 57.522 2.860 5.337 1245304 57.556 3.079 5.339 1638792 57.553 7.069 5.340 1682372 57.536 5.000 5.337 2115028 42.340 5.327 2.858 692906 42.368 5.321 3.072 665040 61.380 6.050 5.104 2903339 61.378 3.680 5.105 1510967 61.357 1.865 5.102 1240063 61.386 0.948 5.104 5726760 55.419 6.962 5.554 791912 55.386 3.928 5.553 2161373 42.775 5.547 2.745 1006274 42.755 6.952 2.754 1280353 42.335 4.759 2.756 2708604 47.418 3.738 4.064 8698928 47.411 4.065 3.743 8355113 42.346 4.755 2.688 2915340 47.117 7.066 1.079 3241614 47.088 6.554 1.076 817275 55.293 4.795 5.372 2233476 54.405 5.337 5.006 2043072 54.425 7.066 5.009 698614 56.611 3.638 5.630 2258522 56.628 3.853 5.629 2750843 56.635 5.159 5.630 5332960 56.259 4.838 5.535 4197558 56.269 3.644 5.534 3381590 42.421 4.831 3.614 772297 42.403 5.532 3.609 2766887 55.422 5.801 5.172 2882009 60.630 5.173 1.972 1597596 61.732 3.980 5.190 2116048 46.929 5.186 3.996 2836420 55.708 5.458 5.097 2718043 41.219 6.712 2.260 994796 41.229 6.708 2.374 1112461 49.546 6.709 0.895 874408 49.537 6.726 1.180 665808 60.532 4.693 4.410 1058782 60.517 1.756 4.417 1486462 60.462 1.111 4.406 2784930 60.453 1.448 4.406 2114883 60.474 0.932 4.408 4406732 57.529 3.039 4.474 1387789 57.487 3.560 4.473 1467020 57.530 6.864 4.477 4000217 57.547 7.103 4.472 704918 58.925 4.482 3.040 928714 59.003 4.471 3.571 903885 58.958 3.039 3.560 3563762 58.945 3.557 3.039 3629813 58.965 6.862 3.032 1167086 58.964 6.868 3.553 1415916 58.967 1.015 3.553 1273468 59.028 7.091 3.546 2064199 60.838 4.139 4.423 9405070 60.602 2.336 4.731 4754960 60.540 1.412 4.729 982789 60.583 0.891 4.727 9578612 62.018 6.867 0.901 1054696 58.931 4.464 4.797 1459162 58.930 4.611 4.803 7521651 58.940 1.231 4.802 7458460 49.665 4.795 4.606 6021718 59.023 7.326 3.546 1363754 59.022 1.640 3.546 2704082 59.020 1.804 3.546 2733184 59.027 1.214 3.550 1077938 59.020 1.370 3.546 1210783 59.022 0.835 3.546 3729811 59.023 1.503 3.545 1050574 55.699 7.312 1.818 607228 55.684 7.100 1.637 682641 55.690 7.093 1.806 952573 41.464 6.606 2.882 1086107 60.345 1.778 3.774 4351247 60.350 1.970 3.774 3732139 60.327 2.364 3.774 1578574 60.346 1.192 3.774 3734473 61.131 3.772 2.124 2857819 61.122 3.773 2.360 2202232 61.117 1.778 2.365 5102979 61.110 2.114 2.370 21583096 61.128 2.363 2.121 20729636 61.124 1.216 2.370 759142 41.068 4.572 2.750 2295064 41.059 4.291 2.754 3906956 54.893 4.154 3.695 1487763 43.109 7.330 0.834 633803 43.082 6.857 0.833 1578088 43.100 6.583 0.832 2391236 43.101 7.087 0.834 3462046 54.815 6.578 4.439 1456684 42.229 6.583 1.193 1933281 59.009 1.200 4.023 658305 58.961 1.660 4.021 2200650 59.047 1.912 4.025 9351261 59.089 1.436 4.046 4291038 42.145 6.556 1.991 1393320 42.140 7.258 1.993 2350542 61.381 2.139 4.169 3736573 61.383 2.247 4.170 3007444 61.386 2.450 4.169 2011970 60.561 4.430 2.425 847909 60.575 4.433 2.516 1067172 60.556 1.189 2.435 2262682 60.566 1.189 2.515 2363594 60.559 4.020 2.515 609384 60.558 4.166 2.437 1677878 60.559 4.167 2.516 2021551 60.528 1.951 4.338 700996 60.581 4.008 4.332 6815032 60.579 6.991 4.329 3432523 39.671 6.986 4.002 721249 58.444 4.001 4.352 776313 58.465 3.142 4.353 1819163 58.477 6.992 4.353 2194185 63.212 6.989 2.702 803223 39.400 6.993 2.677 1312884 63.212 6.987 3.150 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61.123 1.970 0.711 4807324 61.140 1.878 0.715 3564621 61.083 1.133 0.707 6367241 61.085 1.450 0.708 6044402 59.344 4.667 5.165 4254102 59.334 1.187 5.166 4329832 47.618 5.161 4.670 3927713 61.018 3.955 2.407 760162 61.037 3.358 2.084 1244874 61.040 3.364 2.403 1066079 61.038 1.573 2.399 1990086 58.169 1.578 4.065 4351498 58.175 0.855 4.070 6092218 58.203 1.949 4.069 5000867 43.330 7.039 1.658 4832826 45.439 3.818 4.263 6839165 45.431 4.257 3.823 6805996 57.652 2.889 4.689 1314868 57.675 3.249 4.688 1177062 57.701 7.041 4.688 987602 41.527 7.081 2.874 1001221 56.614 5.462 4.023 3096763 56.627 7.084 4.029 934402 61.610 0.696 4.084 899899 61.512 1.796 4.078 2869944 61.481 0.834 4.076 9596538 ; save_ save_spectral_peak_list_5 _Saveframe_category spectral_peak_list _Experiment_label "4D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C 3 H H 4 H "Aliphatic H" stop_ _Sample_label $sample_3 _Sample_conditions_label 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