data_15902 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the OB domain of Ta0387 from Thermoplasma acidophilum. Northeast Structural Genomics Consortium target TaR80b. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Ding Keyang . . 3 Lee Dan . . 4 Jiang Mei . . 5 Ciccosanti Colleen . . 6 Xiao Rong . . 7 Nair Rajesh . . 8 Everett John K. . 9 Swapna G.V.T . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 15902 _BMRB_flat_file_name bmr15902.str _Entry_type new _Submission_date 2008-08-01 _Accession_date 2008-08-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "OB fold" 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" 733 "13C chemical shifts" 467 "15N chemical shifts" 117 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR structure of the OB domain of Ta0387 from Thermoplasma acidophilum. ; _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 Ramelot Theresa A. . 2 Ding Keyang . . 3 Lee Dan . . 4 Jiang Mei . . 5 Ciccosanti Colleen . . 6 Xiao Rong . . 7 Nair Rajesh . . 8 Everett John K. . 9 Swapna G.V.T . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _Journal_abbreviation "Not known" _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label protein $protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass 11896.298 _Mol_thiol_state "not present" loop_ _Biological_function "possible nucleic acid binding protein" stop_ _Residue_count 106 _Mol_residue_sequence ; SDLVKIRDVSLSTPYVSVIG KITGIHKKEYESDGTTKSVY QGYIEDDTARIRISSFGKQL QDSDVVRIDNARVAQFNGYL SLSVGDSSRIESVNVNIPLE HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 LEU 4 VAL 5 LYS 6 ILE 7 ARG 8 ASP 9 VAL 10 SER 11 LEU 12 SER 13 THR 14 PRO 15 TYR 16 VAL 17 SER 18 VAL 19 ILE 20 GLY 21 LYS 22 ILE 23 THR 24 GLY 25 ILE 26 HIS 27 LYS 28 LYS 29 GLU 30 TYR 31 GLU 32 SER 33 ASP 34 GLY 35 THR 36 THR 37 LYS 38 SER 39 VAL 40 TYR 41 GLN 42 GLY 43 TYR 44 ILE 45 GLU 46 ASP 47 ASP 48 THR 49 ALA 50 ARG 51 ILE 52 ARG 53 ILE 54 SER 55 SER 56 PHE 57 GLY 58 LYS 59 GLN 60 LEU 61 GLN 62 ASP 63 SER 64 ASP 65 VAL 66 VAL 67 ARG 68 ILE 69 ASP 70 ASN 71 ALA 72 ARG 73 VAL 74 ALA 75 GLN 76 PHE 77 ASN 78 GLY 79 TYR 80 LEU 81 SER 82 LEU 83 SER 84 VAL 85 GLY 86 ASP 87 SER 88 SER 89 ARG 90 ILE 91 GLU 92 SER 93 VAL 94 ASN 95 VAL 96 ASN 97 ILE 98 PRO 99 LEU 100 GLU 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS stop_ loop_ _Database_name _Database_accession_code UNP Q9HL44 SWS Q9HL44 stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $protein "Thermoplasma acidophilum" 2303 Archaea ? Thermoplasma acidophilum ta0387 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $protein "recombinant technology" ? Escherichia coli "BL21(DE3) pMGK" pET21-23C stop_ save_ save_NC_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling "ammonium acetate" 20 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" DTT 10 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" $protein 1.0 mM "[U-100% 13C; U-100% 15N]" D2O 5 % "natural abundance" H2O 95 % "natural abundance" stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling "ammonium acetate" 20 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" DTT 10 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" $protein 1.3 mM "[U-5% 13C; U-100% 15N]" D2O 5 % "natural abundance" H2O 95 % "natural abundance" stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling "ammonium acetate" 20 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" DTT 10 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" $protein 1.0 mM "[U-100% 13C; U-100% 15N]" D2O 100 % "natural abundance" stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address "Zimmerman, Moseley, Kulikowski and Montelione" ? ? stop_ loop_ _Task "chemical shift assignment" stop_ 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_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian ? ? stop_ loop_ _Task collection stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address "Bruker Biospin" ? ? stop_ loop_ _Task collection stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address "Huang, Tejero, Powers and Montelione" ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.20.0 loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" refinement stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address "Bhattacharya and Montelione" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $NC5_sample save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $NC_sample save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $NC_sample save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCA" _Sample_label $NC_sample save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $NC_sample save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-COSY" _Sample_label $NC_sample save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name "3D H(CCO)NH" _Sample_label $NC_sample save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name "3D C(CO)NH" _Sample_label $NC_sample save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $NC_sample_in_D2O save_ save_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $NC_sample_in_D2O save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $NC_sample_in_D2O save_ save_4D_CC_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name "4D CC NOESY" _Sample_label $NC_sample_in_D2O save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $NC_sample save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 4.5 0.1 pH pressure 1 ? atm "ionic strength" 100 5 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 $AutoAssign stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.10 0.02 1 2 1 1 SER HB2 H 3.91 0.02 2 3 1 1 SER HB3 H 3.91 0.02 2 4 1 1 SER CA C 57.1 0.2 1 5 1 1 SER C C 170.2 0.2 1 6 1 1 SER CB C 63.3 0.2 1 7 2 2 ASP H H 8.89 0.02 1 8 2 2 ASP HA H 4.74 0.02 1 9 2 2 ASP HB2 H 2.57 0.02 2 10 2 2 ASP HB3 H 2.70 0.02 2 11 2 2 ASP C C 174.6 0.2 1 12 2 2 ASP CA C 53.8 0.2 1 13 2 2 ASP CB C 41.5 0.2 1 14 2 2 ASP N N 122.1 0.2 1 15 3 3 LEU H H 8.28 0.02 1 16 3 3 LEU HA H 4.42 0.02 1 17 3 3 LEU HB2 H 1.42 0.02 2 18 3 3 LEU HB3 H 1.54 0.02 2 19 3 3 LEU HD1 H 0.77 0.02 1 20 3 3 LEU HD2 H 0.73 0.02 1 21 3 3 LEU HG H 1.45 0.02 1 22 3 3 LEU C C 176.9 0.2 1 23 3 3 LEU CA C 55.0 0.2 1 24 3 3 LEU CB C 42.7 0.2 1 25 3 3 LEU CD1 C 24.3 0.02 1 26 3 3 LEU CD2 C 24.8 0.02 1 27 3 3 LEU CG C 27.0 0.2 1 28 3 3 LEU N N 122.3 0.2 1 29 4 4 VAL H H 8.64 0.02 1 30 4 4 VAL HA H 4.54 0.02 1 31 4 4 VAL HB H 2.13 0.02 1 32 4 4 VAL HG1 H 0.94 0.02 1 33 4 4 VAL HG2 H 0.82 0.02 1 34 4 4 VAL C C 175.8 0.2 1 35 4 4 VAL CA C 59.4 0.2 1 36 4 4 VAL CB C 35.4 0.2 1 37 4 4 VAL CG1 C 21.4 0.02 1 38 4 4 VAL CG2 C 19.8 0.02 1 39 4 4 VAL N N 122.6 0.2 1 40 5 5 LYS H H 8.63 0.02 1 41 5 5 LYS HA H 4.45 0.02 1 42 5 5 LYS HB2 H 1.77 0.02 2 43 5 5 LYS HB3 H 2.18 0.02 2 44 5 5 LYS HD2 H 1.59 0.02 2 45 5 5 LYS HD3 H 1.77 0.02 2 46 5 5 LYS HE2 H 2.92 0.02 2 47 5 5 LYS HE3 H 2.99 0.02 2 48 5 5 LYS HG2 H 1.49 0.02 2 49 5 5 LYS HG3 H 1.61 0.02 2 50 5 5 LYS C C 179.4 0.2 1 51 5 5 LYS CA C 53.6 0.2 1 52 5 5 LYS CB C 30.9 0.2 1 53 5 5 LYS CD C 27.7 0.2 1 54 5 5 LYS CE C 42.0 0.2 1 55 5 5 LYS CG C 24.0 0.2 1 56 5 5 LYS N N 121.1 0.2 1 57 6 6 ILE H H 10.32 0.02 1 58 6 6 ILE HA H 3.44 0.02 1 59 6 6 ILE HB H 1.76 0.02 1 60 6 6 ILE HD1 H 0.76 0.02 1 61 6 6 ILE HG12 H 0.75 0.02 2 62 6 6 ILE HG13 H 1.78 0.02 2 63 6 6 ILE HG2 H 0.60 0.02 1 64 6 6 ILE C C 178.3 0.2 1 65 6 6 ILE CA C 65.7 0.2 1 66 6 6 ILE CB C 35.9 0.2 1 67 6 6 ILE CD1 C 13.2 0.2 1 68 6 6 ILE CG1 C 32.1 0.2 1 69 6 6 ILE CG2 C 19.2 0.2 1 70 6 6 ILE N N 125.4 0.2 1 71 7 7 ARG H H 8.21 0.02 1 72 7 7 ARG HA H 3.85 0.02 1 73 7 7 ARG HB2 H 1.37 0.02 2 74 7 7 ARG HB3 H 1.75 0.02 2 75 7 7 ARG HD2 H 3.16 0.02 2 76 7 7 ARG HD3 H 3.22 0.02 2 77 7 7 ARG HE H 7.37 0.02 1 78 7 7 ARG HG2 H 1.49 0.02 2 79 7 7 ARG HG3 H 1.58 0.02 2 80 7 7 ARG C C 175.6 0.2 1 81 7 7 ARG CA C 57.8 0.2 1 82 7 7 ARG CB C 30.3 0.2 1 83 7 7 ARG CD C 43.6 0.2 1 84 7 7 ARG CG C 25.8 0.2 1 85 7 7 ARG CZ C 159.7 0.2 1 86 7 7 ARG N N 118.8 0.2 1 87 7 7 ARG NE N 85.1 0.2 1 88 8 8 ASP H H 7.85 0.02 1 89 8 8 ASP HA H 4.70 0.02 1 90 8 8 ASP HB2 H 2.69 0.02 2 91 8 8 ASP HB3 H 2.91 0.02 2 92 8 8 ASP C C 176.1 0.2 1 93 8 8 ASP CA C 54.1 0.2 1 94 8 8 ASP CB C 41.2 0.2 1 95 8 8 ASP N N 116.8 0.2 1 96 9 9 VAL H H 7.24 0.02 1 97 9 9 VAL HA H 3.71 0.02 1 98 9 9 VAL HB H 2.02 0.02 1 99 9 9 VAL HG1 H 0.76 0.02 1 100 9 9 VAL HG2 H 0.90 0.02 1 101 9 9 VAL C C 174.9 0.2 1 102 9 9 VAL CA C 64.3 0.2 1 103 9 9 VAL CB C 31.5 0.2 1 104 9 9 VAL CG1 C 22.9 0.02 1 105 9 9 VAL CG2 C 23.2 0.02 1 106 9 9 VAL N N 121.8 0.2 1 107 10 10 SER H H 8.60 0.02 1 108 10 10 SER HA H 4.60 0.02 1 109 10 10 SER HB2 H 3.69 0.02 2 110 10 10 SER HB3 H 4.04 0.02 2 111 10 10 SER CA C 56.7 0.2 1 112 10 10 SER CB C 66.1 0.2 1 113 10 10 SER N N 122.2 0.2 1 114 11 11 LEU H H 8.66 0.02 1 115 11 11 LEU HA H 3.90 0.02 1 116 11 11 LEU HB2 H 1.51 0.02 2 117 11 11 LEU HB3 H 1.59 0.02 2 118 11 11 LEU HD1 H 0.79 0.02 1 119 11 11 LEU HD2 H 0.68 0.02 1 120 11 11 LEU HG H 1.59 0.02 1 121 11 11 LEU C C 178.1 0.2 1 122 11 11 LEU CA C 56.7 0.2 1 123 11 11 LEU CB C 41.4 0.2 1 124 11 11 LEU CD1 C 25.0 0.02 1 125 11 11 LEU CD2 C 23.0 0.02 1 126 11 11 LEU CG C 26.9 0.2 1 127 11 11 LEU N N 120.3 0.2 1 128 12 12 SER H H 8.16 0.02 1 129 12 12 SER HA H 4.27 0.02 1 130 12 12 SER HB2 H 3.84 0.02 2 131 12 12 SER HB3 H 3.88 0.02 2 132 12 12 SER C C 174.2 0.2 1 133 12 12 SER CA C 59.9 0.2 1 134 12 12 SER CB C 63.1 0.2 1 135 12 12 SER N N 112.1 0.2 1 136 13 13 THR H H 7.46 0.02 1 137 13 13 THR HA H 4.76 0.02 1 138 13 13 THR HB H 4.13 0.02 1 139 13 13 THR HG2 H 1.13 0.02 1 140 13 13 THR CA C 56.6 0.2 1 141 13 13 THR CB C 70.1 0.2 1 142 13 13 THR CG2 C 20.5 0.2 1 143 13 13 THR N N 114.7 0.2 1 144 14 14 PRO HA H 4.05 0.02 1 145 14 14 PRO HB2 H 1.83 0.02 2 146 14 14 PRO HB3 H 2.21 0.02 2 147 14 14 PRO HD2 H 3.47 0.02 2 148 14 14 PRO HD3 H 3.85 0.02 2 149 14 14 PRO HG2 H 2.01 0.02 2 150 14 14 PRO HG3 H 2.08 0.02 2 151 14 14 PRO C C 175.8 0.2 1 152 14 14 PRO CA C 65.1 0.2 1 153 14 14 PRO CB C 32.1 0.2 1 154 14 14 PRO CD C 50.6 0.2 1 155 14 14 PRO CG C 27.2 0.2 1 156 15 15 TYR H H 7.38 0.02 1 157 15 15 TYR HA H 5.57 0.02 1 158 15 15 TYR HB2 H 2.70 0.02 2 159 15 15 TYR HB3 H 2.79 0.02 2 160 15 15 TYR HD1 H 6.87 0.02 3 161 15 15 TYR HD2 H 6.87 0.02 3 162 15 15 TYR HE1 H 6.75 0.02 3 163 15 15 TYR HE2 H 6.75 0.02 3 164 15 15 TYR C C 176.1 0.2 1 165 15 15 TYR CA C 56.4 0.2 1 166 15 15 TYR CB C 41.5 0.2 1 167 15 15 TYR CD1 C 133.6 0.02 3 168 15 15 TYR CD2 C 133.6 0.02 3 169 15 15 TYR CE1 C 117.5 0.02 3 170 15 15 TYR CE2 C 117.5 0.02 3 171 15 15 TYR N N 113.8 0.2 1 172 16 16 VAL H H 9.01 0.02 1 173 16 16 VAL HA H 4.92 0.02 1 174 16 16 VAL HB H 2.12 0.02 1 175 16 16 VAL HG1 H 0.93 0.02 1 176 16 16 VAL HG2 H 0.59 0.02 1 177 16 16 VAL C C 174.3 0.2 1 178 16 16 VAL CA C 59.6 0.2 1 179 16 16 VAL CB C 36.8 0.2 1 180 16 16 VAL CG1 C 22.8 0.02 1 181 16 16 VAL CG2 C 18.9 0.02 1 182 16 16 VAL N N 113.8 0.2 1 183 17 17 SER H H 7.96 0.02 1 184 17 17 SER HA H 5.86 0.02 1 185 17 17 SER HB2 H 3.44 0.02 2 186 17 17 SER HB3 H 3.89 0.02 2 187 17 17 SER C C 172.7 0.2 1 188 17 17 SER CA C 57.3 0.2 1 189 17 17 SER CB C 64.0 0.2 1 190 17 17 SER N N 117.1 0.2 1 191 18 18 VAL H H 8.57 0.02 1 192 18 18 VAL HA H 4.90 0.02 1 193 18 18 VAL HB H 2.01 0.02 1 194 18 18 VAL HG1 H 0.70 0.02 1 195 18 18 VAL HG2 H 0.49 0.02 1 196 18 18 VAL C C 173.7 0.2 1 197 18 18 VAL CA C 58.8 0.2 1 198 18 18 VAL CB C 36.7 0.2 1 199 18 18 VAL CG1 C 21.8 0.02 1 200 18 18 VAL CG2 C 18.5 0.02 1 201 18 18 VAL N N 113.5 0.2 1 202 19 19 ILE H H 8.49 0.02 1 203 19 19 ILE HA H 5.30 0.02 1 204 19 19 ILE HB H 1.49 0.02 1 205 19 19 ILE HD1 H 0.87 0.02 1 206 19 19 ILE HG12 H 0.78 0.02 2 207 19 19 ILE HG13 H 1.58 0.02 2 208 19 19 ILE HG2 H 0.71 0.02 1 209 19 19 ILE C C 175.8 0.2 1 210 19 19 ILE CA C 59.7 0.2 1 211 19 19 ILE CB C 41.7 0.2 1 212 19 19 ILE CD1 C 14.3 0.2 1 213 19 19 ILE CG1 C 28.0 0.2 1 214 19 19 ILE CG2 C 17.1 0.2 1 215 19 19 ILE N N 120.6 0.2 1 216 20 20 GLY H H 8.67 0.02 1 217 20 20 GLY HA2 H 3.76 0.02 2 218 20 20 GLY HA3 H 4.19 0.02 2 219 20 20 GLY C C 169.9 0.2 1 220 20 20 GLY CA C 46.0 0.2 1 221 20 20 GLY N N 110.2 0.2 1 222 21 21 LYS H H 8.92 0.02 1 223 21 21 LYS HA H 5.21 0.02 1 224 21 21 LYS HB2 H 1.70 0.02 2 225 21 21 LYS HB3 H 1.70 0.02 2 226 21 21 LYS HD2 H 1.57 0.02 2 227 21 21 LYS HD3 H 1.57 0.02 2 228 21 21 LYS HE2 H 2.81 0.02 2 229 21 21 LYS HE3 H 2.81 0.02 2 230 21 21 LYS HG2 H 1.22 0.02 2 231 21 21 LYS HG3 H 1.22 0.02 2 232 21 21 LYS C C 176.4 0.2 1 233 21 21 LYS CA C 54.4 0.2 1 234 21 21 LYS CB C 35.4 0.2 1 235 21 21 LYS CD C 29.4 0.2 1 236 21 21 LYS CE C 42.0 0.2 1 237 21 21 LYS CG C 24.8 0.2 1 238 21 21 LYS N N 119.1 0.2 1 239 22 22 ILE H H 8.90 0.02 1 240 22 22 ILE HA H 5.05 0.02 1 241 22 22 ILE HB H 2.33 0.02 1 242 22 22 ILE HD1 H 0.67 0.02 1 243 22 22 ILE HG12 H 1.38 0.02 2 244 22 22 ILE HG13 H 1.69 0.02 2 245 22 22 ILE HG2 H 0.76 0.02 1 246 22 22 ILE C C 176.9 0.2 1 247 22 22 ILE CA C 57.8 0.2 1 248 22 22 ILE CB C 36.2 0.2 1 249 22 22 ILE CD1 C 10.3 0.2 1 250 22 22 ILE CG1 C 26.5 0.2 1 251 22 22 ILE CG2 C 19.4 0.2 1 252 22 22 ILE N N 130.0 0.2 1 253 23 23 THR H H 9.02 0.02 1 254 23 23 THR HA H 4.66 0.02 1 255 23 23 THR HB H 4.10 0.02 1 256 23 23 THR HG2 H 1.06 0.02 1 257 23 23 THR C C 174.0 0.2 1 258 23 23 THR CA C 60.8 0.2 1 259 23 23 THR CB C 73.4 0.2 1 260 23 23 THR CG2 C 21.8 0.2 1 261 23 23 THR N N 118.2 0.2 1 262 24 24 GLY H H 8.43 0.02 1 263 24 24 GLY HA2 H 3.91 0.02 2 264 24 24 GLY HA3 H 3.91 0.02 2 265 24 24 GLY C C 175.4 0.2 1 266 24 24 GLY CA C 47.1 0.2 1 267 24 24 GLY N N 107.2 0.2 1 268 25 25 ILE H H 9.37 0.02 1 269 25 25 ILE HA H 4.48 0.02 1 270 25 25 ILE HB H 1.93 0.02 1 271 25 25 ILE HD1 H 0.38 0.02 1 272 25 25 ILE HG12 H 0.93 0.02 2 273 25 25 ILE HG13 H 1.44 0.02 2 274 25 25 ILE HG2 H 0.83 0.02 1 275 25 25 ILE C C 178.2 0.2 1 276 25 25 ILE CA C 59.2 0.2 1 277 25 25 ILE CB C 35.4 0.2 1 278 25 25 ILE CD1 C 9.6 0.2 1 279 25 25 ILE CG1 C 26.7 0.2 1 280 25 25 ILE CG2 C 17.8 0.2 1 281 25 25 ILE N N 120.6 0.2 1 282 26 26 HIS H H 9.00 0.02 1 283 26 26 HIS HA H 4.77 0.02 1 284 26 26 HIS HB2 H 3.09 0.02 2 285 26 26 HIS HB3 H 3.28 0.02 2 286 26 26 HIS C C 172.7 0.2 1 287 26 26 HIS CA C 55.0 0.2 1 288 26 26 HIS CB C 31.1 0.2 1 289 26 26 HIS N N 123.8 0.2 1 290 27 27 LYS H H 8.93 0.02 1 291 27 27 LYS HA H 4.77 0.02 1 292 27 27 LYS HB2 H 1.43 0.02 2 293 27 27 LYS HB3 H 1.57 0.02 2 294 27 27 LYS HD2 H 1.52 0.02 2 295 27 27 LYS HD3 H 1.52 0.02 2 296 27 27 LYS HE2 H 2.77 0.02 2 297 27 27 LYS HE3 H 2.83 0.02 2 298 27 27 LYS HG2 H 0.54 0.02 2 299 27 27 LYS HG3 H 0.82 0.02 2 300 27 27 LYS C C 175.3 0.2 1 301 27 27 LYS CA C 55.1 0.2 1 302 27 27 LYS CB C 34.4 0.2 1 303 27 27 LYS CD C 29.4 0.2 1 304 27 27 LYS CE C 41.8 0.2 1 305 27 27 LYS CG C 24.5 0.2 1 306 27 27 LYS N N 125.9 0.2 1 307 28 28 LYS H H 8.88 0.02 1 308 28 28 LYS HA H 4.57 0.02 1 309 28 28 LYS HB2 H 1.58 0.02 2 310 28 28 LYS HB3 H 1.71 0.02 2 311 28 28 LYS HD2 H 1.57 0.02 2 312 28 28 LYS HD3 H 1.57 0.02 2 313 28 28 LYS HE2 H 2.83 0.02 2 314 28 28 LYS HE3 H 2.86 0.02 2 315 28 28 LYS HG2 H 1.25 0.02 2 316 28 28 LYS HG3 H 1.25 0.02 2 317 28 28 LYS C C 174.5 0.2 1 318 28 28 LYS CA C 54.6 0.2 1 319 28 28 LYS CB C 35.3 0.2 1 320 28 28 LYS CD C 28.7 0.2 1 321 28 28 LYS CE C 41.6 0.2 1 322 28 28 LYS CG C 24.7 0.2 1 323 28 28 LYS N N 127.4 0.2 1 324 29 29 GLU H H 8.44 0.02 1 325 29 29 GLU HA H 5.26 0.02 1 326 29 29 GLU HB2 H 1.82 0.02 2 327 29 29 GLU HB3 H 1.82 0.02 2 328 29 29 GLU HG2 H 2.14 0.02 2 329 29 29 GLU HG3 H 2.14 0.02 2 330 29 29 GLU C C 175.8 0.2 1 331 29 29 GLU CA C 54.8 0.2 1 332 29 29 GLU CB C 31.5 0.2 1 333 29 29 GLU CG C 35.5 0.2 1 334 29 29 GLU N N 122.2 0.2 1 335 30 30 TYR H H 8.96 0.02 1 336 30 30 TYR HA H 4.82 0.02 1 337 30 30 TYR HB2 H 2.91 0.02 2 338 30 30 TYR HB3 H 2.91 0.02 2 339 30 30 TYR HD1 H 6.88 0.02 3 340 30 30 TYR HD2 H 6.88 0.02 3 341 30 30 TYR HE1 H 6.58 0.02 3 342 30 30 TYR HE2 H 6.58 0.02 3 343 30 30 TYR C C 172.6 0.2 1 344 30 30 TYR CA C 56.3 0.2 1 345 30 30 TYR CB C 40.5 0.2 1 346 30 30 TYR CD1 C 134.0 0.02 3 347 30 30 TYR CD2 C 134.0 0.02 3 348 30 30 TYR CE1 C 117.5 0.02 3 349 30 30 TYR CE2 C 117.5 0.02 3 350 30 30 TYR N N 121.1 0.2 1 351 31 31 GLU H H 8.61 0.02 1 352 31 31 GLU HA H 4.81 0.02 1 353 31 31 GLU HB2 H 1.86 0.02 2 354 31 31 GLU HB3 H 1.93 0.02 2 355 31 31 GLU HG2 H 2.16 0.02 2 356 31 31 GLU HG3 H 2.20 0.02 2 357 31 31 GLU C C 176.1 0.2 1 358 31 31 GLU CA C 55.1 0.2 1 359 31 31 GLU CB C 30.3 0.2 1 360 31 31 GLU CG C 34.4 0.2 1 361 31 31 GLU N N 121.8 0.2 1 362 32 32 SER H H 8.57 0.02 1 363 32 32 SER HA H 4.52 0.02 1 364 32 32 SER HB2 H 3.50 0.02 2 365 32 32 SER HB3 H 3.72 0.02 2 366 32 32 SER C C 174.3 0.2 1 367 32 32 SER CA C 57.3 0.2 1 368 32 32 SER CB C 64.1 0.2 1 369 32 32 SER N N 118.5 0.2 1 370 33 33 ASP H H 9.29 0.02 1 371 33 33 ASP HA H 4.34 0.02 1 372 33 33 ASP HB2 H 2.64 0.02 2 373 33 33 ASP HB3 H 2.95 0.02 2 374 33 33 ASP C C 175.9 0.2 1 375 33 33 ASP CA C 55.0 0.2 1 376 33 33 ASP CB C 39.3 0.2 1 377 33 33 ASP N N 125.7 0.2 1 378 34 34 GLY H H 8.69 0.02 1 379 34 34 GLY HA2 H 3.66 0.02 2 380 34 34 GLY HA3 H 4.14 0.02 2 381 34 34 GLY C C 174.2 0.2 1 382 34 34 GLY CA C 45.6 0.2 1 383 34 34 GLY N N 104.8 0.2 1 384 35 35 THR H H 7.84 0.02 1 385 35 35 THR HA H 4.66 0.02 1 386 35 35 THR HB H 4.09 0.02 1 387 35 35 THR HG2 H 1.14 0.02 1 388 35 35 THR C C 173.0 0.2 1 389 35 35 THR CA C 60.2 0.2 1 390 35 35 THR CB C 71.2 0.2 1 391 35 35 THR CG2 C 20.8 0.2 1 392 35 35 THR N N 114.8 0.2 1 393 36 36 THR H H 8.48 0.02 1 394 36 36 THR HA H 4.62 0.02 1 395 36 36 THR HB H 3.88 0.02 1 396 36 36 THR HG2 H 1.04 0.02 1 397 36 36 THR C C 173.8 0.2 1 398 36 36 THR CA C 62.3 0.2 1 399 36 36 THR CB C 69.5 0.2 1 400 36 36 THR CG2 C 21.8 0.2 1 401 36 36 THR N N 119.4 0.2 1 402 37 37 LYS H H 8.88 0.02 1 403 37 37 LYS HA H 4.57 0.02 1 404 37 37 LYS HB2 H 0.91 0.02 2 405 37 37 LYS HB3 H 1.69 0.02 2 406 37 37 LYS HD2 H 1.57 0.02 2 407 37 37 LYS HD3 H 1.57 0.02 2 408 37 37 LYS HE2 H 2.87 0.02 2 409 37 37 LYS HE3 H 2.87 0.02 2 410 37 37 LYS HG2 H 1.24 0.02 2 411 37 37 LYS HG3 H 1.24 0.02 2 412 37 37 LYS C C 174.5 0.2 1 413 37 37 LYS CA C 54.6 0.2 1 414 37 37 LYS CB C 35.5 0.2 1 415 37 37 LYS CD C 29.1 0.2 1 416 37 37 LYS CE C 42.2 0.2 1 417 37 37 LYS CG C 25.4 0.2 1 418 37 37 LYS N N 128.0 0.2 1 419 38 38 SER H H 8.37 0.02 1 420 38 38 SER HA H 5.25 0.02 1 421 38 38 SER HB2 H 3.25 0.02 2 422 38 38 SER HB3 H 3.54 0.02 2 423 38 38 SER C C 173.2 0.2 1 424 38 38 SER CA C 57.9 0.2 1 425 38 38 SER CB C 65.5 0.2 1 426 38 38 SER N N 114.3 0.2 1 427 39 39 VAL H H 9.02 0.02 1 428 39 39 VAL HA H 4.90 0.02 1 429 39 39 VAL HB H 1.73 0.02 1 430 39 39 VAL HG1 H 0.59 0.02 1 431 39 39 VAL HG2 H 0.36 0.02 1 432 39 39 VAL C C 173.2 0.2 1 433 39 39 VAL CA C 59.2 0.2 1 434 39 39 VAL CB C 34.6 0.2 1 435 39 39 VAL CG1 C 20.0 0.02 1 436 39 39 VAL CG2 C 21.5 0.02 1 437 39 39 VAL N N 123.6 0.2 1 438 40 40 TYR H H 8.90 0.02 1 439 40 40 TYR HA H 4.73 0.02 1 440 40 40 TYR HB2 H 2.63 0.02 2 441 40 40 TYR HB3 H 2.92 0.02 2 442 40 40 TYR HD1 H 6.99 0.02 3 443 40 40 TYR HD2 H 6.99 0.02 3 444 40 40 TYR HE1 H 6.63 0.02 3 445 40 40 TYR HE2 H 6.63 0.02 3 446 40 40 TYR CA C 56.5 0.2 1 447 40 40 TYR CB C 39.0 0.2 1 448 40 40 TYR CD1 C 134.0 0.02 3 449 40 40 TYR CD2 C 134.0 0.02 3 450 40 40 TYR CE1 C 117.5 0.02 3 451 40 40 TYR CE2 C 117.5 0.02 3 452 40 40 TYR N N 126.3 0.2 1 453 41 41 GLN H H 8.63 0.02 1 454 41 41 GLN HA H 5.33 0.02 1 455 41 41 GLN HB2 H 1.78 0.02 2 456 41 41 GLN HB3 H 1.92 0.02 2 457 41 41 GLN HE21 H 7.12 0.02 1 458 41 41 GLN HE22 H 6.69 0.02 1 459 41 41 GLN HG2 H 2.08 0.02 2 460 41 41 GLN HG3 H 2.15 0.02 2 461 41 41 GLN C C 175.5 0.2 1 462 41 41 GLN CA C 53.8 0.2 1 463 41 41 GLN CB C 32.1 0.2 1 464 41 41 GLN CD C 180.0 0.2 1 465 41 41 GLN CG C 34.1 0.2 1 466 41 41 GLN N N 122.0 0.2 1 467 41 41 GLN NE2 N 111.1 0.2 1 468 42 42 GLY H H 8.56 0.02 1 469 42 42 GLY HA2 H 3.68 0.02 2 470 42 42 GLY HA3 H 4.02 0.02 2 471 42 42 GLY C C 171.6 0.2 1 472 42 42 GLY CA C 47.3 0.2 1 473 42 42 GLY N N 113.0 0.2 1 474 43 43 TYR H H 9.32 0.02 1 475 43 43 TYR HA H 5.28 0.02 1 476 43 43 TYR HB2 H 2.63 0.02 2 477 43 43 TYR HB3 H 2.74 0.02 2 478 43 43 TYR HD1 H 6.74 0.02 3 479 43 43 TYR HD2 H 6.74 0.02 3 480 43 43 TYR HE1 H 6.67 0.02 3 481 43 43 TYR HE2 H 6.67 0.02 3 482 43 43 TYR C C 173.2 0.2 1 483 43 43 TYR CA C 57.6 0.2 1 484 43 43 TYR CB C 42.4 0.2 1 485 43 43 TYR CD1 C 132.7 0.02 3 486 43 43 TYR CD2 C 132.7 0.02 3 487 43 43 TYR CE1 C 118.2 0.02 3 488 43 43 TYR CE2 C 118.2 0.02 3 489 43 43 TYR N N 126.3 0.2 1 490 44 44 ILE H H 9.16 0.02 1 491 44 44 ILE HA H 5.27 0.02 1 492 44 44 ILE HB H 1.37 0.02 1 493 44 44 ILE HD1 H 0.52 0.02 1 494 44 44 ILE HG12 H 0.73 0.02 2 495 44 44 ILE HG13 H 1.21 0.02 2 496 44 44 ILE HG2 H 0.72 0.02 1 497 44 44 ILE C C 172.9 0.2 1 498 44 44 ILE CA C 59.0 0.2 1 499 44 44 ILE CB C 42.2 0.2 1 500 44 44 ILE CD1 C 14.0 0.2 1 501 44 44 ILE CG1 C 29.3 0.2 1 502 44 44 ILE CG2 C 16.1 0.2 1 503 44 44 ILE N N 117.7 0.2 1 504 45 45 GLU H H 8.42 0.02 1 505 45 45 GLU HA H 5.60 0.02 1 506 45 45 GLU HB2 H 1.89 0.02 2 507 45 45 GLU HB3 H 2.10 0.02 2 508 45 45 GLU HG2 H 2.08 0.02 2 509 45 45 GLU HG3 H 2.45 0.02 2 510 45 45 GLU C C 174.3 0.2 1 511 45 45 GLU CA C 54.0 0.2 1 512 45 45 GLU CB C 34.4 0.2 1 513 45 45 GLU CG C 35.4 0.2 1 514 45 45 GLU N N 123.6 0.2 1 515 46 46 ASP H H 8.53 0.02 1 516 46 46 ASP HA H 5.07 0.02 1 517 46 46 ASP HB2 H 3.34 0.02 2 518 46 46 ASP HB3 H 3.54 0.02 2 519 46 46 ASP C C 175.0 0.2 1 520 46 46 ASP CA C 51.8 0.2 1 521 46 46 ASP CB C 41.3 0.2 1 522 46 46 ASP N N 125.5 0.2 1 523 47 47 ASP H H 9.16 0.02 1 524 47 47 ASP HA H 4.43 0.02 1 525 47 47 ASP HB2 H 2.69 0.02 2 526 47 47 ASP HB3 H 2.78 0.02 2 527 47 47 ASP C C 176.0 0.2 1 528 47 47 ASP CA C 55.0 0.2 1 529 47 47 ASP CB C 38.9 0.2 1 530 47 47 ASP N N 114.2 0.2 1 531 48 48 THR H H 9.47 0.02 1 532 48 48 THR HA H 4.52 0.02 1 533 48 48 THR HB H 3.99 0.02 1 534 48 48 THR HG2 H 1.10 0.02 1 535 48 48 THR C C 174.5 0.2 1 536 48 48 THR CA C 62.6 0.2 1 537 48 48 THR CB C 70.4 0.2 1 538 48 48 THR CG2 C 22.7 0.2 1 539 48 48 THR N N 111.8 0.2 1 540 49 49 ALA H H 7.85 0.02 1 541 49 49 ALA HA H 4.44 0.02 1 542 49 49 ALA HB H 1.33 0.02 1 543 49 49 ALA C C 173.2 0.2 1 544 49 49 ALA CA C 52.7 0.2 1 545 49 49 ALA CB C 21.3 0.2 1 546 49 49 ALA N N 123.4 0.2 1 547 50 50 ARG H H 8.16 0.02 1 548 50 50 ARG HA H 5.35 0.02 1 549 50 50 ARG HB2 H 1.59 0.02 2 550 50 50 ARG HB3 H 1.69 0.02 2 551 50 50 ARG HD2 H 2.66 0.02 2 552 50 50 ARG HD3 H 2.72 0.02 2 553 50 50 ARG HE H 6.47 0.02 1 554 50 50 ARG HG2 H 1.45 0.02 2 555 50 50 ARG HG3 H 1.45 0.02 2 556 50 50 ARG C C 174.7 0.2 1 557 50 50 ARG CA C 54.0 0.2 1 558 50 50 ARG CB C 34.5 0.2 1 559 50 50 ARG CD C 43.4 0.2 1 560 50 50 ARG CG C 26.9 0.2 1 561 50 50 ARG CZ C 159.1 0.2 1 562 50 50 ARG N N 117.4 0.2 1 563 50 50 ARG NE N 83.0 0.2 1 564 51 51 ILE H H 9.39 0.02 1 565 51 51 ILE HA H 4.79 0.02 1 566 51 51 ILE HB H 1.53 0.02 1 567 51 51 ILE HD1 H 0.69 0.02 1 568 51 51 ILE HG12 H 1.63 0.02 2 569 51 51 ILE HG13 H 1.73 0.02 2 570 51 51 ILE HG2 H 0.78 0.02 1 571 51 51 ILE C C 172.6 0.2 1 572 51 51 ILE CA C 60.0 0.2 1 573 51 51 ILE CB C 42.8 0.2 1 574 51 51 ILE CD1 C 14.1 0.2 1 575 51 51 ILE CG1 C 28.5 0.2 1 576 51 51 ILE CG2 C 17.1 0.2 1 577 51 51 ILE N N 124.6 0.2 1 578 52 52 ARG H H 7.98 0.02 1 579 52 52 ARG HA H 4.17 0.02 1 580 52 52 ARG HB2 H 1.65 0.02 2 581 52 52 ARG HB3 H 1.65 0.02 2 582 52 52 ARG HD2 H 2.75 0.02 2 583 52 52 ARG HD3 H 2.75 0.02 2 584 52 52 ARG HE H 6.84 0.02 1 585 52 52 ARG HG2 H 1.14 0.02 2 586 52 52 ARG HG3 H 1.61 0.02 2 587 52 52 ARG C C 174.6 0.2 1 588 52 52 ARG CA C 57.1 0.2 1 589 52 52 ARG CB C 31.3 0.2 1 590 52 52 ARG CD C 43.5 0.2 1 591 52 52 ARG CG C 29.0 0.2 1 592 52 52 ARG CZ C 158.9 0.2 1 593 52 52 ARG N N 125.9 0.2 1 594 52 52 ARG NE N 84.8 0.2 1 595 53 53 ILE H H 8.29 0.02 1 596 53 53 ILE HA H 5.16 0.02 1 597 53 53 ILE HB H 1.42 0.02 1 598 53 53 ILE HD1 H 0.45 0.02 1 599 53 53 ILE HG12 H 0.52 0.02 2 600 53 53 ILE HG13 H 1.36 0.02 2 601 53 53 ILE HG2 H 0.56 0.02 1 602 53 53 ILE C C 172.4 0.2 1 603 53 53 ILE CA C 58.6 0.2 1 604 53 53 ILE CB C 41.9 0.2 1 605 53 53 ILE CD1 C 14.6 0.2 1 606 53 53 ILE CG1 C 28.9 0.2 1 607 53 53 ILE CG2 C 15.0 0.2 1 608 53 53 ILE N N 118.5 0.2 1 609 54 54 SER H H 8.35 0.02 1 610 54 54 SER HA H 5.07 0.02 1 611 54 54 SER HB2 H 3.16 0.02 2 612 54 54 SER HB3 H 3.55 0.02 2 613 54 54 SER C C 172.4 0.2 1 614 54 54 SER CA C 57.0 0.2 1 615 54 54 SER CB C 65.9 0.2 1 616 54 54 SER N N 120.7 0.2 1 617 55 55 SER H H 9.13 0.02 1 618 55 55 SER HA H 5.27 0.02 1 619 55 55 SER HB2 H 3.32 0.02 2 620 55 55 SER HB3 H 3.92 0.02 2 621 55 55 SER HG H 6.13 0.02 1 622 55 55 SER C C 174.4 0.2 1 623 55 55 SER CA C 55.5 0.2 1 624 55 55 SER CB C 64.5 0.2 1 625 55 55 SER N N 117.2 0.2 1 626 56 56 PHE H H 8.97 0.02 1 627 56 56 PHE HA H 4.60 0.02 1 628 56 56 PHE HB2 H 3.14 0.02 2 629 56 56 PHE HB3 H 3.18 0.02 2 630 56 56 PHE HD1 H 7.17 0.02 3 631 56 56 PHE HD2 H 7.17 0.02 3 632 56 56 PHE HE1 H 7.10 0.02 3 633 56 56 PHE HE2 H 7.10 0.02 3 634 56 56 PHE HZ H 7.06 0.02 1 635 56 56 PHE C C 176.5 0.2 1 636 56 56 PHE CA C 58.3 0.2 1 637 56 56 PHE CB C 37.9 0.2 1 638 56 56 PHE CD1 C 132.1 0.02 3 639 56 56 PHE CD2 C 132.1 0.02 3 640 56 56 PHE CE1 C 131.3 0.02 3 641 56 56 PHE CE2 C 131.3 0.02 3 642 56 56 PHE CZ C 129.5 0.2 1 643 56 56 PHE N N 129.4 0.2 1 644 57 57 GLY H H 8.57 0.02 1 645 57 57 GLY HA2 H 4.02 0.02 2 646 57 57 GLY HA3 H 4.38 0.02 2 647 57 57 GLY C C 173.7 0.2 1 648 57 57 GLY CA C 46.3 0.2 1 649 57 57 GLY N N 112.5 0.2 1 650 58 58 LYS H H 6.80 0.02 1 651 58 58 LYS HA H 4.41 0.02 1 652 58 58 LYS HB2 H 1.47 0.02 2 653 58 58 LYS HB3 H 1.47 0.02 2 654 58 58 LYS HD2 H 1.44 0.02 2 655 58 58 LYS HD3 H 1.59 0.02 2 656 58 58 LYS HE2 H 3.00 0.02 2 657 58 58 LYS HE3 H 3.00 0.02 2 658 58 58 LYS HG2 H 1.28 0.02 2 659 58 58 LYS HG3 H 1.34 0.02 2 660 58 58 LYS C C 174.8 0.2 1 661 58 58 LYS CA C 55.2 0.2 1 662 58 58 LYS CB C 33.3 0.2 1 663 58 58 LYS CD C 29.3 0.2 1 664 58 58 LYS CE C 42.2 0.2 1 665 58 58 LYS CG C 25.1 0.2 1 666 58 58 LYS N N 118.7 0.2 1 667 59 59 GLN H H 8.39 0.02 1 668 59 59 GLN HA H 1.83 0.02 1 669 59 59 GLN HB2 H 1.57 0.02 2 670 59 59 GLN HB3 H 1.57 0.02 2 671 59 59 GLN HE21 H 7.47 0.02 1 672 59 59 GLN HE22 H 6.81 0.02 1 673 59 59 GLN HG2 H 1.79 0.02 2 674 59 59 GLN HG3 H 1.79 0.02 2 675 59 59 GLN C C 174.1 0.2 1 676 59 59 GLN CA C 57.1 0.2 1 677 59 59 GLN CB C 28.9 0.2 1 678 59 59 GLN CD C 179.4 0.2 1 679 59 59 GLN CG C 33.4 0.2 1 680 59 59 GLN N N 124.0 0.2 1 681 59 59 GLN NE2 N 111.5 0.2 1 682 60 60 LEU H H 5.32 0.02 1 683 60 60 LEU HA H 4.37 0.02 1 684 60 60 LEU HB2 H 1.17 0.02 2 685 60 60 LEU HB3 H 1.25 0.02 2 686 60 60 LEU HD1 H 0.63 0.02 1 687 60 60 LEU HD2 H 0.80 0.02 1 688 60 60 LEU HG H 1.51 0.02 1 689 60 60 LEU CA C 52.8 0.2 1 690 60 60 LEU CB C 46.7 0.2 1 691 60 60 LEU CD1 C 26.7 0.02 1 692 60 60 LEU CD2 C 23.0 0.02 1 693 60 60 LEU CG C 26.3 0.2 1 694 60 60 LEU N N 121.8 0.2 1 695 61 61 GLN H H 8.66 0.02 1 696 61 61 GLN HA H 4.44 0.02 1 697 61 61 GLN HB2 H 1.83 0.02 2 698 61 61 GLN HB3 H 1.90 0.02 2 699 61 61 GLN HE21 H 7.61 0.02 1 700 61 61 GLN HE22 H 6.72 0.02 1 701 61 61 GLN HG2 H 2.14 0.02 2 702 61 61 GLN HG3 H 2.14 0.02 2 703 61 61 GLN C C 174.0 0.2 1 704 61 61 GLN CA C 53.8 0.2 1 705 61 61 GLN CB C 31.8 0.2 1 706 61 61 GLN CD C 180.6 0.2 1 707 61 61 GLN CG C 33.9 0.2 1 708 61 61 GLN N N 120.3 0.2 1 709 61 61 GLN NE2 N 112.3 0.2 1 710 62 62 ASP H H 8.45 0.02 1 711 62 62 ASP HA H 4.13 0.02 1 712 62 62 ASP HB2 H 2.55 0.02 2 713 62 62 ASP HB3 H 2.75 0.02 2 714 62 62 ASP C C 177.2 0.2 1 715 62 62 ASP CA C 55.7 0.2 1 716 62 62 ASP CB C 39.4 0.2 1 717 62 62 ASP N N 122.4 0.2 1 718 63 63 SER H H 9.21 0.02 1 719 63 63 SER HA H 3.85 0.02 1 720 63 63 SER HB2 H 4.00 0.02 2 721 63 63 SER HB3 H 4.30 0.02 2 722 63 63 SER C C 173.2 0.2 1 723 63 63 SER CA C 61.7 0.2 1 724 63 63 SER CB C 61.8 0.2 1 725 63 63 SER N N 114.3 0.2 1 726 64 64 ASP H H 7.96 0.02 1 727 64 64 ASP HA H 4.54 0.02 1 728 64 64 ASP HB2 H 2.54 0.02 2 729 64 64 ASP HB3 H 2.75 0.02 2 730 64 64 ASP C C 174.9 0.2 1 731 64 64 ASP CA C 54.9 0.2 1 732 64 64 ASP CB C 40.9 0.2 1 733 64 64 ASP N N 122.6 0.2 1 734 65 65 VAL H H 8.18 0.02 1 735 65 65 VAL HA H 4.67 0.02 1 736 65 65 VAL HB H 2.03 0.02 1 737 65 65 VAL HG1 H 0.71 0.02 1 738 65 65 VAL HG2 H 0.89 0.02 1 739 65 65 VAL C C 175.9 0.2 1 740 65 65 VAL CA C 62.3 0.2 1 741 65 65 VAL CB C 31.7 0.2 1 742 65 65 VAL CG1 C 21.2 0.02 1 743 65 65 VAL CG2 C 21.6 0.02 1 744 65 65 VAL N N 123.1 0.2 1 745 66 66 VAL H H 8.77 0.02 1 746 66 66 VAL HA H 5.16 0.02 1 747 66 66 VAL HB H 1.85 0.02 1 748 66 66 VAL HG1 H 0.71 0.02 1 749 66 66 VAL HG2 H 0.69 0.02 1 750 66 66 VAL C C 173.6 0.2 1 751 66 66 VAL CA C 58.1 0.2 1 752 66 66 VAL CB C 35.7 0.2 1 753 66 66 VAL CG1 C 22.1 0.02 1 754 66 66 VAL CG2 C 18.7 0.02 1 755 66 66 VAL N N 118.1 0.2 1 756 67 67 ARG H H 8.88 0.02 1 757 67 67 ARG HA H 5.11 0.02 1 758 67 67 ARG HB2 H 1.42 0.02 2 759 67 67 ARG HB3 H 1.71 0.02 2 760 67 67 ARG HD2 H 2.97 0.02 2 761 67 67 ARG HD3 H 3.05 0.02 2 762 67 67 ARG HE H 8.24 0.02 1 763 67 67 ARG HG2 H 1.22 0.02 2 764 67 67 ARG HG3 H 1.32 0.02 2 765 67 67 ARG C C 175.3 0.2 1 766 67 67 ARG CA C 54.2 0.2 1 767 67 67 ARG CB C 32.2 0.2 1 768 67 67 ARG CD C 43.3 0.2 1 769 67 67 ARG CG C 28.3 0.2 1 770 67 67 ARG CZ C 159.3 0.2 1 771 67 67 ARG N N 120.2 0.2 1 772 67 67 ARG NE N 87.7 0.2 1 773 68 68 ILE H H 9.22 0.02 1 774 68 68 ILE HA H 4.99 0.02 1 775 68 68 ILE HB H 1.65 0.02 1 776 68 68 ILE HD1 H 0.56 0.02 1 777 68 68 ILE HG12 H 0.93 0.02 2 778 68 68 ILE HG13 H 1.30 0.02 2 779 68 68 ILE HG2 H 0.78 0.02 1 780 68 68 ILE C C 174.9 0.2 1 781 68 68 ILE CA C 58.6 0.2 1 782 68 68 ILE CB C 39.3 0.2 1 783 68 68 ILE CD1 C 14.0 0.2 1 784 68 68 ILE CG1 C 27.2 0.2 1 785 68 68 ILE CG2 C 18.7 0.2 1 786 68 68 ILE N N 127.2 0.2 1 787 69 69 ASP H H 9.11 0.02 1 788 69 69 ASP HA H 5.37 0.02 1 789 69 69 ASP HB2 H 2.42 0.02 2 790 69 69 ASP HB3 H 2.60 0.02 2 791 69 69 ASP C C 175.8 0.2 1 792 69 69 ASP CA C 52.4 0.2 1 793 69 69 ASP CB C 43.7 0.2 1 794 69 69 ASP N N 123.4 0.2 1 795 70 70 ASN H H 8.30 0.02 1 796 70 70 ASN HA H 4.16 0.02 1 797 70 70 ASN HB2 H 2.55 0.02 2 798 70 70 ASN HB3 H 3.23 0.02 2 799 70 70 ASN HD21 H 7.23 0.02 1 800 70 70 ASN HD22 H 6.58 0.02 1 801 70 70 ASN C C 176.3 0.2 1 802 70 70 ASN CA C 54.3 0.2 1 803 70 70 ASN CB C 37.5 0.2 1 804 70 70 ASN CG C 177.5 0.2 1 805 70 70 ASN N N 119.8 0.2 1 806 70 70 ASN ND2 N 111.7 0.2 1 807 71 71 ALA H H 9.10 0.02 1 808 71 71 ALA HA H 4.50 0.02 1 809 71 71 ALA HB H 1.19 0.02 1 810 71 71 ALA C C 175.7 0.2 1 811 71 71 ALA CA C 51.9 0.2 1 812 71 71 ALA CB C 19.6 0.2 1 813 71 71 ALA N N 123.0 0.2 1 814 72 72 ARG H H 8.49 0.02 1 815 72 72 ARG HA H 4.72 0.02 1 816 72 72 ARG HB2 H 1.70 0.02 2 817 72 72 ARG HB3 H 1.82 0.02 2 818 72 72 ARG HD2 H 2.97 0.02 2 819 72 72 ARG HD3 H 3.08 0.02 2 820 72 72 ARG HE H 7.03 0.02 1 821 72 72 ARG HG2 H 1.24 0.02 2 822 72 72 ARG HG3 H 1.35 0.02 2 823 72 72 ARG C C 175.8 0.2 1 824 72 72 ARG CA C 54.4 0.2 1 825 72 72 ARG CB C 32.7 0.2 1 826 72 72 ARG CD C 43.2 0.2 1 827 72 72 ARG CG C 27.4 0.2 1 828 72 72 ARG CZ C 159.4 0.2 1 829 72 72 ARG N N 122.5 0.2 1 830 72 72 ARG NE N 84.7 0.2 1 831 73 73 VAL H H 8.31 0.02 1 832 73 73 VAL HA H 4.25 0.02 1 833 73 73 VAL HB H 1.82 0.02 1 834 73 73 VAL HG1 H 0.62 0.02 1 835 73 73 VAL HG2 H 0.79 0.02 1 836 73 73 VAL C C 174.6 0.2 1 837 73 73 VAL CA C 62.8 0.2 1 838 73 73 VAL CB C 32.1 0.2 1 839 73 73 VAL CG1 C 22.0 0.02 1 840 73 73 VAL CG2 C 23.3 0.02 1 841 73 73 VAL N N 127.1 0.2 1 842 74 74 ALA H H 8.88 0.02 1 843 74 74 ALA HA H 4.50 0.02 1 844 74 74 ALA HB H 1.11 0.02 1 845 74 74 ALA C C 174.8 0.2 1 846 74 74 ALA CA C 50.5 0.2 1 847 74 74 ALA CB C 22.5 0.2 1 848 74 74 ALA N N 131.0 0.2 1 849 75 75 GLN H H 8.28 0.02 1 850 75 75 GLN HA H 4.91 0.02 1 851 75 75 GLN HB2 H 1.72 0.02 2 852 75 75 GLN HB3 H 1.82 0.02 2 853 75 75 GLN HE21 H 7.29 0.02 1 854 75 75 GLN HE22 H 6.69 0.02 1 855 75 75 GLN HG2 H 2.00 0.02 2 856 75 75 GLN HG3 H 2.00 0.02 2 857 75 75 GLN C C 175.1 0.2 1 858 75 75 GLN CA C 54.6 0.2 1 859 75 75 GLN CB C 31.4 0.2 1 860 75 75 GLN CD C 179.6 0.2 1 861 75 75 GLN CG C 34.0 0.2 1 862 75 75 GLN N N 118.8 0.2 1 863 75 75 GLN NE2 N 111.2 0.2 1 864 76 76 PHE H H 8.71 0.02 1 865 76 76 PHE HA H 4.66 0.02 1 866 76 76 PHE HB2 H 2.72 0.02 2 867 76 76 PHE HB3 H 2.87 0.02 2 868 76 76 PHE HD1 H 7.14 0.02 3 869 76 76 PHE HD2 H 7.14 0.02 3 870 76 76 PHE HE1 H 7.24 0.02 3 871 76 76 PHE HE2 H 7.24 0.02 3 872 76 76 PHE HZ H 7.22 0.02 1 873 76 76 PHE C C 174.9 0.2 1 874 76 76 PHE CA C 57.0 0.2 1 875 76 76 PHE CB C 41.0 0.2 1 876 76 76 PHE CD1 C 131.8 0.02 3 877 76 76 PHE CD2 C 131.8 0.02 3 878 76 76 PHE CE1 C 131.5 0.02 3 879 76 76 PHE CE2 C 131.5 0.02 3 880 76 76 PHE CZ C 129.5 0.2 1 881 76 76 PHE N N 125.0 0.2 1 882 77 77 ASN H H 9.04 0.02 1 883 77 77 ASN HA H 4.17 0.02 1 884 77 77 ASN HB2 H 2.44 0.02 2 885 77 77 ASN HB3 H 2.99 0.02 2 886 77 77 ASN HD21 H 7.29 0.02 1 887 77 77 ASN HD22 H 6.78 0.02 1 888 77 77 ASN C C 174.2 0.2 1 889 77 77 ASN CA C 53.8 0.2 1 890 77 77 ASN CB C 37.4 0.2 1 891 77 77 ASN CG C 177.7 0.2 1 892 77 77 ASN N N 123.2 0.2 1 893 77 77 ASN ND2 N 112.1 0.2 1 894 78 78 GLY H H 8.37 0.02 1 895 78 78 GLY HA2 H 3.41 0.02 2 896 78 78 GLY HA3 H 3.98 0.02 2 897 78 78 GLY C C 173.8 0.2 1 898 78 78 GLY CA C 45.0 0.2 1 899 78 78 GLY N N 103.3 0.2 1 900 79 79 TYR H H 7.67 0.02 1 901 79 79 TYR HA H 4.86 0.02 1 902 79 79 TYR HB2 H 2.98 0.02 2 903 79 79 TYR HB3 H 3.10 0.02 2 904 79 79 TYR HD1 H 7.09 0.02 3 905 79 79 TYR HD2 H 7.09 0.02 3 906 79 79 TYR HE1 H 6.76 0.02 3 907 79 79 TYR HE2 H 6.76 0.02 3 908 79 79 TYR C C 174.8 0.2 1 909 79 79 TYR CA C 56.3 0.2 1 910 79 79 TYR CB C 40.8 0.2 1 911 79 79 TYR CD1 C 133.8 0.02 3 912 79 79 TYR CD2 C 133.8 0.02 3 913 79 79 TYR CE1 C 117.8 0.02 3 914 79 79 TYR CE2 C 117.8 0.02 3 915 79 79 TYR N N 118.7 0.2 1 916 80 80 LEU H H 8.76 0.02 1 917 80 80 LEU HA H 4.83 0.02 1 918 80 80 LEU HB2 H 1.34 0.02 2 919 80 80 LEU HB3 H 1.73 0.02 2 920 80 80 LEU HD1 H 0.78 0.02 1 921 80 80 LEU HD2 H 0.71 0.02 1 922 80 80 LEU HG H 1.66 0.02 1 923 80 80 LEU C C 176.2 0.2 1 924 80 80 LEU CA C 54.7 0.2 1 925 80 80 LEU CB C 43.5 0.2 1 926 80 80 LEU CD1 C 25.5 0.02 1 927 80 80 LEU CD2 C 24.0 0.02 1 928 80 80 LEU CG C 27.0 0.2 1 929 80 80 LEU N N 122.6 0.2 1 930 81 81 SER H H 8.65 0.02 1 931 81 81 SER HA H 4.86 0.02 1 932 81 81 SER HB2 H 3.49 0.02 2 933 81 81 SER HB3 H 3.55 0.02 2 934 81 81 SER C C 172.6 0.2 1 935 81 81 SER CA C 56.6 0.2 1 936 81 81 SER CB C 66.3 0.2 1 937 81 81 SER N N 114.7 0.2 1 938 82 82 LEU H H 8.68 0.02 1 939 82 82 LEU HA H 5.19 0.02 1 940 82 82 LEU HB2 H 0.98 0.02 2 941 82 82 LEU HB3 H 1.68 0.02 2 942 82 82 LEU HD1 H 0.60 0.02 1 943 82 82 LEU HD2 H 0.65 0.02 1 944 82 82 LEU HG H 1.69 0.02 1 945 82 82 LEU C C 177.1 0.2 1 946 82 82 LEU CA C 53.3 0.2 1 947 82 82 LEU CB C 43.8 0.2 1 948 82 82 LEU CD1 C 26.7 0.02 1 949 82 82 LEU CD2 C 24.0 0.02 1 950 82 82 LEU CG C 26.6 0.2 1 951 82 82 LEU N N 119.8 0.2 1 952 83 83 SER H H 9.56 0.02 1 953 83 83 SER HA H 5.39 0.02 1 954 83 83 SER HB2 H 3.67 0.02 2 955 83 83 SER HB3 H 3.83 0.02 2 956 83 83 SER C C 174.2 0.2 1 957 83 83 SER CA C 57.1 0.2 1 958 83 83 SER CB C 64.4 0.2 1 959 83 83 SER N N 119.0 0.2 1 960 84 84 VAL H H 9.15 0.02 1 961 84 84 VAL HA H 4.49 0.02 1 962 84 84 VAL HB H 2.29 0.02 1 963 84 84 VAL HG1 H 0.98 0.02 1 964 84 84 VAL HG2 H 0.89 0.02 1 965 84 84 VAL C C 174.7 0.2 1 966 84 84 VAL CA C 61.3 0.2 1 967 84 84 VAL CB C 33.0 0.2 1 968 84 84 VAL CG1 C 22.0 0.02 1 969 84 84 VAL CG2 C 21.6 0.02 1 970 84 84 VAL N N 128.3 0.2 1 971 85 85 GLY H H 7.97 0.02 1 972 85 85 GLY HA2 H 4.03 0.02 2 973 85 85 GLY HA3 H 4.84 0.02 2 974 85 85 GLY C C 175.8 0.2 1 975 85 85 GLY CA C 44.8 0.2 1 976 85 85 GLY N N 114.3 0.2 1 977 86 86 ASP H H 8.86 0.02 1 978 86 86 ASP HA H 4.37 0.02 1 979 86 86 ASP HB2 H 2.72 0.02 2 980 86 86 ASP HB3 H 2.77 0.02 2 981 86 86 ASP C C 177.4 0.2 1 982 86 86 ASP CA C 57.4 0.2 1 983 86 86 ASP CB C 40.6 0.2 1 984 86 86 ASP N N 122.5 0.2 1 985 87 87 SER H H 8.54 0.02 1 986 87 87 SER HA H 4.62 0.02 1 987 87 87 SER HB2 H 3.89 0.02 2 988 87 87 SER HB3 H 4.04 0.02 2 989 87 87 SER C C 174.7 0.2 1 990 87 87 SER CA C 58.2 0.2 1 991 87 87 SER CB C 63.3 0.2 1 992 87 87 SER N N 112.1 0.2 1 993 88 88 SER H H 7.88 0.02 1 994 88 88 SER HA H 5.05 0.02 1 995 88 88 SER HB2 H 3.89 0.02 2 996 88 88 SER HB3 H 3.89 0.02 2 997 88 88 SER C C 172.7 0.2 1 998 88 88 SER CA C 57.6 0.2 1 999 88 88 SER CB C 64.3 0.2 1 1000 88 88 SER N N 119.2 0.2 1 1001 89 89 ARG H H 8.35 0.02 1 1002 89 89 ARG HA H 4.72 0.02 1 1003 89 89 ARG HB2 H 1.73 0.02 2 1004 89 89 ARG HB3 H 1.82 0.02 2 1005 89 89 ARG HD2 H 3.16 0.02 2 1006 89 89 ARG HD3 H 3.16 0.02 2 1007 89 89 ARG HE H 7.23 0.02 1 1008 89 89 ARG HG2 H 1.50 0.02 2 1009 89 89 ARG HG3 H 1.63 0.02 2 1010 89 89 ARG C C 174.2 0.2 1 1011 89 89 ARG CA C 55.0 0.2 1 1012 89 89 ARG CB C 33.5 0.2 1 1013 89 89 ARG CD C 43.2 0.2 1 1014 89 89 ARG CG C 27.2 0.2 1 1015 89 89 ARG CZ C 159.5 0.2 1 1016 89 89 ARG N N 122.8 0.2 1 1017 89 89 ARG NE N 84.6 0.2 1 1018 90 90 ILE H H 8.53 0.02 1 1019 90 90 ILE HA H 4.79 0.02 1 1020 90 90 ILE HB H 1.56 0.02 1 1021 90 90 ILE HD1 H 0.70 0.02 1 1022 90 90 ILE HG12 H 0.79 0.02 2 1023 90 90 ILE HG13 H 1.37 0.02 2 1024 90 90 ILE HG2 H 0.71 0.02 1 1025 90 90 ILE C C 175.4 0.2 1 1026 90 90 ILE CA C 60.6 0.2 1 1027 90 90 ILE CB C 40.6 0.2 1 1028 90 90 ILE CD1 C 14.7 0.2 1 1029 90 90 ILE CG1 C 27.3 0.2 1 1030 90 90 ILE CG2 C 17.5 0.2 1 1031 90 90 ILE N N 123.1 0.2 1 1032 91 91 GLU H H 9.00 0.02 1 1033 91 91 GLU HA H 4.73 0.02 1 1034 91 91 GLU HB2 H 1.89 0.02 2 1035 91 91 GLU HB3 H 2.03 0.02 2 1036 91 91 GLU HG2 H 2.25 0.02 2 1037 91 91 GLU HG3 H 2.30 0.02 2 1038 91 91 GLU C C 175.1 0.2 1 1039 91 91 GLU CA C 54.3 0.2 1 1040 91 91 GLU CB C 32.4 0.2 1 1041 91 91 GLU CG C 34.0 0.2 1 1042 91 91 GLU N N 126.4 0.2 1 1043 92 92 SER H H 8.83 0.02 1 1044 92 92 SER HA H 4.70 0.02 1 1045 92 92 SER HB2 H 3.81 0.02 2 1046 92 92 SER HB3 H 3.90 0.02 2 1047 92 92 SER C C 174.6 0.2 1 1048 92 92 SER CA C 59.3 0.2 1 1049 92 92 SER CB C 63.1 0.2 1 1050 92 92 SER N N 119.8 0.2 1 1051 93 93 VAL H H 8.35 0.02 1 1052 93 93 VAL HA H 4.29 0.02 1 1053 93 93 VAL HB H 1.93 0.02 1 1054 93 93 VAL HG1 H 0.82 0.02 1 1055 93 93 VAL HG2 H 0.76 0.02 1 1056 93 93 VAL C C 175.1 0.2 1 1057 93 93 VAL CA C 61.3 0.2 1 1058 93 93 VAL CB C 33.9 0.2 1 1059 93 93 VAL CG1 C 21.6 0.02 1 1060 93 93 VAL CG2 C 20.4 0.02 1 1061 93 93 VAL N N 121.8 0.2 1 1062 94 94 ASN H H 8.51 0.02 1 1063 94 94 ASN HA H 4.77 0.02 1 1064 94 94 ASN HB2 H 2.67 0.02 2 1065 94 94 ASN HB3 H 2.80 0.02 2 1066 94 94 ASN HD21 H 7.58 0.02 1 1067 94 94 ASN HD22 H 6.89 0.02 1 1068 94 94 ASN C C 175.0 0.2 1 1069 94 94 ASN CA C 52.7 0.2 1 1070 94 94 ASN CB C 38.5 0.2 1 1071 94 94 ASN CG C 177.0 0.2 1 1072 94 94 ASN N N 121.8 0.2 1 1073 94 94 ASN ND2 N 112.6 0.2 1 1074 95 95 VAL H H 7.86 0.02 1 1075 95 95 VAL HA H 4.10 0.02 1 1076 95 95 VAL HB H 2.00 0.02 1 1077 95 95 VAL HG1 H 0.85 0.02 1 1078 95 95 VAL HG2 H 0.83 0.02 1 1079 95 95 VAL C C 175.1 0.2 1 1080 95 95 VAL CA C 61.7 0.2 1 1081 95 95 VAL CB C 33.1 0.2 1 1082 95 95 VAL CG1 C 21.2 0.02 1 1083 95 95 VAL CG2 C 20.0 0.02 1 1084 95 95 VAL N N 119.7 0.2 1 1085 96 96 ASN H H 8.49 0.02 1 1086 96 96 ASN HA H 4.70 0.02 1 1087 96 96 ASN HB2 H 2.71 0.02 2 1088 96 96 ASN HB3 H 2.71 0.02 2 1089 96 96 ASN HD21 H 7.58 0.02 1 1090 96 96 ASN HD22 H 6.88 0.02 1 1091 96 96 ASN C C 174.6 0.2 1 1092 96 96 ASN CA C 53.0 0.2 1 1093 96 96 ASN CB C 39.0 0.2 1 1094 96 96 ASN CG C 176.9 0.2 1 1095 96 96 ASN N N 122.2 0.2 1 1096 96 96 ASN ND2 N 113.2 0.2 1 1097 97 97 ILE H H 8.08 0.02 1 1098 97 97 ILE HA H 4.37 0.02 1 1099 97 97 ILE HB H 1.82 0.02 1 1100 97 97 ILE HD1 H 0.80 0.02 1 1101 97 97 ILE HG12 H 1.11 0.02 2 1102 97 97 ILE HG13 H 1.42 0.02 2 1103 97 97 ILE HG2 H 0.86 0.02 1 1104 97 97 ILE CA C 58.6 0.2 1 1105 97 97 ILE CB C 38.6 0.2 1 1106 97 97 ILE CD1 C 12.7 0.2 1 1107 97 97 ILE CG1 C 26.9 0.2 1 1108 97 97 ILE CG2 C 17.0 0.2 1 1109 97 97 ILE N N 123.5 0.2 1 1110 98 98 PRO HA H 4.36 0.02 1 1111 98 98 PRO HB2 H 1.85 0.02 2 1112 98 98 PRO HB3 H 2.21 0.02 2 1113 98 98 PRO HD2 H 3.63 0.02 2 1114 98 98 PRO HD3 H 3.79 0.02 2 1115 98 98 PRO HG2 H 1.93 0.02 2 1116 98 98 PRO HG3 H 2.00 0.02 2 1117 98 98 PRO C C 176.6 0.2 1 1118 98 98 PRO CA C 63.1 0.2 1 1119 98 98 PRO CB C 31.8 0.2 1 1120 98 98 PRO CD C 50.9 0.2 1 1121 98 98 PRO CG C 27.3 0.2 1 1122 99 99 LEU H H 8.20 0.02 1 1123 99 99 LEU HA H 4.20 0.02 1 1124 99 99 LEU HB2 H 1.42 0.02 2 1125 99 99 LEU HB3 H 1.53 0.02 2 1126 99 99 LEU HD1 H 0.84 0.02 1 1127 99 99 LEU HD2 H 0.78 0.02 1 1128 99 99 LEU HG H 1.56 0.02 1 1129 99 99 LEU C C 177.3 0.2 1 1130 99 99 LEU CA C 55.0 0.2 1 1131 99 99 LEU CB C 42.4 0.2 1 1132 99 99 LEU CD1 C 25.0 0.02 1 1133 99 99 LEU CD2 C 23.4 0.02 1 1134 99 99 LEU CG C 26.9 0.2 1 1135 99 99 LEU N N 122.5 0.2 1 1136 100 100 GLU H H 8.25 0.02 1 1137 100 100 GLU HA H 4.14 0.02 1 1138 100 100 GLU HB2 H 1.83 0.02 2 1139 100 100 GLU HB3 H 1.83 0.02 2 1140 100 100 GLU HG2 H 2.14 0.02 2 1141 100 100 GLU HG3 H 2.18 0.02 2 1142 100 100 GLU C C 176.1 0.2 1 1143 100 100 GLU CA C 56.1 0.2 1 1144 100 100 GLU CB C 29.9 0.2 1 1145 100 100 GLU CG C 35.2 0.2 1 1146 100 100 GLU N N 121.0 0.2 1 1147 101 101 HIS H H 8.54 0.02 1 1148 101 101 HIS HA H 4.60 0.02 1 1149 101 101 HIS HB2 H 3.03 0.02 2 1150 101 101 HIS HB3 H 3.13 0.02 2 1151 101 101 HIS C C 174.2 0.2 1 1152 101 101 HIS CA C 55.2 0.2 1 1153 101 101 HIS CB C 29.0 0.2 1 1154 101 101 HIS N N 119.4 0.2 1 1155 102 102 HIS H H 8.66 0.02 1 1156 102 102 HIS HA H 4.63 0.02 1 1157 102 102 HIS HB2 H 3.14 0.02 2 1158 102 102 HIS HB3 H 3.14 0.02 2 1159 102 102 HIS C C 174.2 0.2 1 1160 102 102 HIS CA C 55.2 0.2 1 1161 102 102 HIS CB C 29.1 0.2 1 1162 102 102 HIS N N 119.7 0.2 1 1163 103 103 HIS H H 8.68 0.02 1 1164 103 103 HIS HA H 4.64 0.02 1 1165 103 103 HIS HB2 H 3.14 0.02 2 1166 103 103 HIS HB3 H 3.14 0.02 2 1167 103 103 HIS C C 174.2 0.2 1 1168 103 103 HIS CA C 55.2 0.2 1 1169 103 103 HIS CB C 29.2 0.2 1 1170 103 103 HIS N N 120.5 0.2 1 1171 104 104 HIS H H 8.58 0.02 1 1172 104 104 HIS HA H 4.59 0.02 1 1173 104 104 HIS HB2 H 3.09 0.02 2 1174 104 104 HIS HB3 H 3.09 0.02 2 1175 104 104 HIS C C 174.2 0.2 1 1176 104 104 HIS CA C 55.2 0.2 1 1177 104 104 HIS CB C 29.3 0.2 1 1178 104 104 HIS N N 120.7 0.2 1 1179 105 105 HIS H H 8.55 0.02 1 1180 105 105 HIS HA H 4.61 0.02 1 1181 105 105 HIS HB2 H 3.20 0.02 2 1182 105 105 HIS HB3 H 3.20 0.02 2 1183 105 105 HIS C C 173.5 0.2 1 1184 105 105 HIS CA C 55.4 0.2 1 1185 105 105 HIS CB C 28.8 0.2 1 1186 105 105 HIS N N 119.0 0.2 1 1187 106 106 HIS H H 8.41 0.02 1 1188 106 106 HIS HA H 4.61 0.02 1 1189 106 106 HIS HB2 H 3.18 0.02 2 1190 106 106 HIS HB3 H 3.18 0.02 2 1191 106 106 HIS CA C 57.1 0.2 1 1192 106 106 HIS CB C 29.4 0.2 1 1193 106 106 HIS N N 125.7 0.2 1 stop_ save_ save_n15_noesy _Saveframe_category spectral_peak_list loop_ _Software_label $TOPSPIN stop_ _Experiment_label "3D 1H-15N NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H 3 H HN stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 118.852 6.987 8.210 6700454 117.118 8.105 7.953 11795597 120.501 4.798 8.688 313849504 113.773 1.771 7.386 25298712 118.246 4.798 9.021 17364480 120.568 4.791 9.369 3807713 118.434 8.890 8.562 8868571 114.798 1.920 7.843 3460482 114.793 4.341 7.843 6795206 114.289 4.018 8.364 5385600 114.286 4.800 8.362 9032993 123.633 4.799 8.421 5918750 114.180 4.799 9.165 5388700 111.798 4.799 9.467 22372958 111.794 6.978 9.467 9400867 123.357 4.798 7.857 25129746 123.357 6.980 7.857 11557351 124.600 9.245 9.390 10486292 120.747 4.804 8.356 7966862 119.773 4.796 8.304 21003046 123.525 8.186 8.071 30012436 120.692 4.798 8.574 348482464 125.672 4.797 8.403 82900656 122.988 4.487 9.107 18872858 122.351 4.887 8.281 7557408 112.259 4.797 7.601 6363245 112.999 6.155 6.471 18893078 112.999 4.799 6.472 16681080 117.670 6.554 8.237 9049425 112.152 4.796 8.155 34720488 113.494 5.111 8.566 4552688 119.130 4.798 8.541 258940144 113.765 3.912 9.005 3037801 118.489 1.230 8.563 4950055 122.097 4.913 8.888 14799937 122.123 7.951 8.887 3251394 118.465 4.639 8.566 16957000 104.808 2.182 8.687 8879204 114.772 2.181 7.843 10382880 114.304 6.598 8.361 4243882 114.206 0.768 9.166 7408123 113.185 2.656 7.579 16082036 122.314 3.449 8.282 5106548 116.795 3.704 7.850 4816362 116.770 0.777 7.850 9830496 113.495 1.301 8.567 4635142 118.257 2.753 9.022 5687910 123.548 1.572 9.020 5052215 123.615 5.271 8.420 56381456 111.781 1.763 9.468 5735386 123.353 5.599 7.858 3799515 117.444 0.751 8.161 5401124 111.484 2.138 7.475 6571823 111.482 2.134 6.810 4466802 117.674 6.921 8.235 8957555 114.726 1.997 8.656 4199886 119.218 4.474 7.878 3260371 112.551 0.819 6.890 3008967 122.119 2.661 8.491 57956636 122.151 2.799 8.492 27574044 113.194 0.840 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123.217 2.724 9.037 10253454 123.226 2.872 9.037 16259319 123.226 4.171 9.037 91224312 123.215 2.435 9.038 14688095 123.224 2.970 9.037 13249613 123.234 8.374 9.037 23529242 112.051 2.434 7.287 12978179 112.055 2.437 6.779 5614519 112.027 2.977 7.286 9849275 112.049 2.976 6.781 3739122 112.042 7.286 6.780 401710944 112.040 6.781 7.287 385685248 103.320 1.829 8.368 3772898 103.338 2.001 8.369 11994381 103.334 8.708 8.370 8620733 103.347 4.658 8.369 7252684 103.345 9.037 8.369 24834356 103.343 4.169 8.370 46758620 103.364 2.433 8.368 6557432 103.340 2.977 8.369 11763207 103.345 8.375 8.370 566375296 103.345 3.413 8.370 73692688 103.345 3.977 8.369 45378272 103.353 7.668 8.370 34117812 118.691 2.000 7.666 12980918 118.706 8.713 7.665 38091408 118.688 4.671 7.668 4975789 118.702 2.732 7.665 5977064 118.680 9.034 7.664 4815504 118.699 4.175 7.665 5416600 118.719 2.435 7.669 5581860 118.705 8.376 7.666 52238900 118.698 3.413 7.666 17117324 118.699 3.976 7.666 17461980 118.704 4.869 7.666 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119.662 4.765 7.853 97077288 119.671 2.680 7.852 8790604 119.660 2.803 7.853 7580824 119.665 7.853 7.853 816101696 119.663 4.106 7.853 32977462 119.665 1.999 7.853 39480968 119.638 8.503 7.853 38114092 119.663 0.837 7.854 73426336 122.140 4.106 8.491 129071096 122.103 2.000 8.491 31139470 122.132 8.070 8.489 17266422 122.109 7.857 8.490 23018776 122.117 0.842 8.490 49744504 113.201 7.580 6.884 289353472 113.203 6.883 7.578 268613376 113.194 2.671 6.890 5325517 123.530 8.488 8.071 20262620 123.524 4.697 8.073 101440272 123.525 2.713 8.073 10878146 123.519 4.379 8.073 29202702 123.525 1.821 8.072 54673232 123.521 1.112 8.073 25157048 123.523 1.438 8.073 26652106 123.527 0.846 8.072 24159768 123.494 3.617 8.071 4414807 123.522 3.790 8.073 6279024 122.515 4.359 8.202 174002496 122.511 1.845 8.202 21626908 122.511 2.203 8.202 16526065 122.576 1.995 8.200 7163832 122.518 4.203 8.203 54104092 122.512 0.831 8.202 18438118 122.517 1.539 8.202 121287880 120.982 4.353 8.253 9593818 120.979 4.197 8.253 156103040 120.980 1.421 8.254 21951184 120.974 1.533 8.253 18466858 120.974 0.823 8.253 11413687 120.972 2.168 8.253 24069550 120.977 1.839 8.253 90258056 119.446 8.266 8.537 15907008 119.441 4.154 8.537 134182704 119.439 2.157 8.536 7738988 119.444 1.841 8.537 28243174 119.431 3.026 8.536 41672828 119.397 3.131 8.537 22435208 119.707 4.624 8.655 64605572 119.702 3.106 8.654 19546318 120.512 4.639 8.693 44620424 120.494 3.125 8.689 12106966 120.696 4.655 8.575 60084108 120.692 3.190 8.575 18812268 119.077 3.056 8.542 30620086 119.078 4.604 8.545 66402424 125.675 4.613 8.403 56280724 125.671 3.187 8.404 21650574 ; save_ save_c13_noesy_aliph _Saveframe_category spectral_peak_list loop_ _Software_label $TOPSPIN stop_ _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "C aliph" 2 H H 3 H "HC aliph" stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 57.045 4.382 4.101 29089204 66.066 2.791 3.545 19919942 64.177 5.303 3.899 14784071 64.256 1.228 3.500 26140404 64.237 1.502 3.498 27827432 64.072 1.625 3.498 10715598 32.105 4.050 1.775 59589784 34.166 8.493 2.132 25426020 34.172 0.730 1.875 21401854 12.746 5.068 0.806 13151993 12.678 8.786 0.826 10967354 23.049 1.775 0.682 59282480 19.830 1.742 0.824 22820040 32.102 6.854 1.772 18168314 27.206 1.774 2.088 64708168 50.484 1.770 3.472 16833810 50.494 1.773 3.854 17321310 43.615 1.534 3.214 91021504 43.650 6.873 3.218 34118068 43.634 6.864 3.159 44946252 24.685 3.843 1.198 12583721 29.313 0.975 1.432 23957380 29.311 3.496 1.512 19969860 35.535 1.505 0.919 22906630 35.529 1.534 2.137 20272312 59.324 3.853 4.700 65481344 21.794 4.792 1.025 44076536 63.253 4.915 3.897 53856972 17.912 8.437 0.834 9825597 33.248 6.108 1.485 27930726 43.389 6.556 2.978 24433442 43.458 6.555 3.052 23386320 63.235 0.883 3.901 12475748 21.258 8.898 0.931 20977168 32.089 7.380 1.771 18510196 66.159 1.575 4.039 18282838 16.916 5.294 0.708 69448200 47.177 6.734 3.924 22213714 41.853 2.133 2.818 29717800 34.482 8.597 2.157 41860220 57.747 1.455 5.272 10722549 42.478 1.452 2.623 21994172 53.984 0.751 5.605 47655268 33.411 2.120 1.794 59270116 43.474 6.919 3.051 29632108 18.647 4.793 0.780 23681158 21.969 8.636 0.618 29752052 59.590 5.133 4.708 40823440 38.558 0.814 2.805 15034385 12.767 4.180 0.803 22980946 54.966 7.957 4.424 11031413 54.319 3.906 4.161 27331446 53.062 2.692 4.698 97492912 36.177 9.223 2.337 8735590 14.610 9.285 0.445 8825772 53.990 1.488 5.602 9667697 22.711 5.570 0.927 11826663 23.002 5.571 0.795 11729692 57.247 4.892 5.851 11763406 24.969 6.703 0.794 9123406 25.009 7.279 0.795 11064604 57.012 3.915 4.100 273758272 57.034 8.888 4.099 138350928 63.309 4.060 3.899 471475808 63.279 8.867 3.905 88281864 41.600 3.886 2.703 11305997 41.473 8.888 2.574 45408052 41.349 8.892 2.708 20670014 41.505 4.738 2.572 43922924 41.486 8.278 2.706 33522012 41.487 0.920 2.573 17888068 41.453 4.724 2.706 89170456 54.940 8.637 4.426 159139296 55.018 3.445 4.425 47790904 54.878 3.897 4.425 30661494 55.113 1.461 4.424 131319816 54.946 0.755 4.425 98309192 42.732 4.416 1.417 39397104 42.724 4.416 1.549 35682612 42.665 8.633 1.419 13810608 42.674 8.634 1.552 20202682 42.681 0.752 1.534 170800576 42.595 8.261 1.420 76606792 24.368 8.628 0.771 57123652 24.327 3.439 0.771 20173034 24.334 4.894 0.770 66148368 24.357 8.273 0.772 24068128 24.330 1.442 0.771 231698416 24.747 4.421 0.725 56258608 24.751 3.433 0.723 24845722 24.744 3.885 0.724 30058226 24.732 8.263 0.724 17505108 24.721 1.443 0.725 196189824 26.872 4.418 1.443 43659448 26.989 8.629 1.445 13079444 26.911 0.779 1.439 278150304 26.994 8.270 1.444 31801596 59.392 2.125 4.551 120844048 59.355 0.920 4.551 94895816 59.387 8.631 4.551 201965104 35.357 4.549 2.134 98201328 35.344 0.906 2.133 132787728 35.356 0.840 2.134 126170416 35.327 8.628 2.134 88943080 21.340 4.552 0.931 142686480 21.336 2.096 0.932 222614064 21.338 2.698 0.931 57680056 21.315 2.878 0.930 29869186 21.370 7.945 0.932 14542527 21.347 8.634 0.934 86769920 19.721 4.541 0.815 49736912 19.724 2.118 0.816 231442192 19.771 2.688 0.819 28685056 19.691 2.916 0.820 13541742 19.707 3.699 0.817 20950348 19.761 3.439 0.817 17296976 19.707 8.631 0.816 121833928 53.706 1.781 4.449 159290624 53.651 1.586 4.451 78401552 53.635 10.319 4.451 85496304 53.715 8.644 4.446 43517040 53.829 2.155 4.445 87645688 30.934 8.635 1.778 31853350 30.921 8.626 2.187 17340326 30.877 4.462 1.774 18415138 30.876 4.455 2.183 23868402 30.803 1.108 1.772 29288888 30.906 1.106 2.184 32993126 30.932 1.574 2.184 47557140 27.790 8.627 1.768 11364628 27.697 4.451 1.588 29667520 27.731 4.449 1.770 60423804 27.680 2.176 1.587 25898636 27.589 2.171 1.769 17980848 27.744 2.953 1.770 42851500 27.764 2.981 1.587 43102880 27.726 1.103 1.588 42330368 27.693 1.101 1.769 14510109 27.666 1.763 1.591 217554688 27.718 1.585 1.769 248339760 42.063 2.163 2.937 15289033 42.106 2.169 3.002 15098834 42.204 1.101 3.003 27328512 23.994 8.632 1.491 21175666 24.011 8.634 1.607 26828150 23.959 4.464 1.494 10672629 23.989 4.463 1.606 13588083 23.979 2.174 1.491 34018296 23.973 2.175 1.606 27480706 24.002 2.955 1.605 21372332 23.975 2.968 1.492 23821900 24.029 1.099 1.492 25570540 24.046 1.099 1.606 16503127 23.988 1.766 1.493 85175032 24.016 1.764 1.605 96959304 65.711 10.321 3.439 28046358 65.660 0.604 3.439 74054208 65.665 7.248 3.438 15052739 65.629 0.879 3.439 119780456 65.659 1.771 3.439 72764624 65.655 0.741 3.439 132543160 35.851 10.319 1.765 36339656 35.855 3.432 1.763 14908471 35.852 0.595 1.763 84478320 35.911 8.205 1.765 12638192 35.855 7.854 1.762 10596088 35.811 0.740 1.765 76971856 13.177 10.318 0.754 26271658 13.174 3.456 0.755 48995324 13.169 2.013 0.755 42989604 13.160 3.749 0.754 16346355 13.146 5.604 0.755 43191068 13.153 8.520 0.755 56459252 13.200 5.334 0.755 15331008 13.166 1.770 0.756 242906608 32.117 10.316 0.753 17980928 32.137 10.319 1.777 25571456 32.128 3.441 0.755 29856658 32.119 3.454 1.775 38585412 32.145 3.858 1.774 16754429 32.127 1.773 0.753 131526736 32.104 0.752 1.789 241600464 19.231 10.326 0.598 13341094 19.189 3.437 0.597 65439960 19.213 8.184 0.599 16661448 19.084 8.541 0.594 12605545 19.196 1.332 0.597 130227256 19.253 5.334 0.599 18780672 19.201 9.391 0.598 21004944 19.255 1.526 0.598 105661896 19.262 1.757 0.597 181318912 57.852 0.586 3.849 17918584 57.815 8.201 3.849 53832600 57.815 1.343 3.849 158777664 57.795 1.742 3.849 95471888 57.820 1.554 3.849 46496520 57.855 7.846 3.849 20231106 57.859 7.249 3.850 10247621 30.276 8.203 1.373 40867444 30.312 8.206 1.751 35814876 30.255 3.848 1.373 39835208 30.267 3.848 1.750 51505696 30.296 1.365 1.750 168007280 30.277 1.745 1.373 155851072 30.246 3.178 1.372 26893250 30.247 3.179 1.750 32442824 30.297 3.984 1.373 42234812 30.316 3.982 1.751 46130136 43.615 1.747 3.211 38607420 43.685 7.362 3.159 30056090 43.684 7.367 3.220 40291744 43.656 3.990 3.158 31935590 43.690 3.994 3.218 25967608 43.422 1.509 3.162 115874368 43.330 1.613 3.164 103228984 25.719 8.198 1.484 20345808 25.718 8.199 1.580 16358044 25.847 3.859 1.485 16478449 25.818 3.845 1.579 20852826 25.757 1.719 1.486 63731652 25.866 1.722 1.579 78174776 25.770 3.192 1.485 52273364 25.778 3.194 1.579 58496056 25.742 7.374 1.487 17947348 25.760 7.376 1.578 13062537 25.743 3.984 1.483 19223174 25.743 3.980 1.578 13758949 41.238 2.130 2.693 28783646 41.195 2.130 2.911 17573358 41.352 0.918 2.701 34051256 41.158 1.773 2.708 15614899 41.169 7.852 2.692 39969468 41.205 7.852 2.910 22276414 41.164 4.692 2.903 61663504 64.320 7.236 3.707 42233256 64.302 2.007 3.708 46183884 64.295 0.771 3.709 118128624 64.287 0.895 3.709 127554216 64.295 8.586 3.710 196626160 31.424 7.241 2.013 86746072 31.426 3.701 2.012 32009048 31.705 2.015 2.021 1010895168 31.556 0.727 2.019 213768992 31.576 0.905 2.019 179149952 22.840 7.240 0.754 37512652 22.812 3.702 0.755 96970136 22.833 2.010 0.755 182304992 22.838 8.597 0.756 61554200 23.239 3.437 0.896 117268096 23.278 7.863 0.899 18713628 23.246 7.239 0.895 109095456 23.206 3.703 0.896 90724616 23.208 2.019 0.897 165742192 23.216 8.601 0.902 24650052 56.758 0.758 4.585 109824256 56.787 3.688 4.585 94153584 56.745 4.033 4.585 121816264 56.745 8.644 4.585 141650960 56.854 1.596 4.584 26886922 66.097 0.753 3.692 18055208 66.034 0.751 4.037 20410024 66.120 4.582 3.692 83754064 66.130 4.582 4.038 109170992 66.103 3.689 4.039 372990848 66.103 4.033 3.691 378242080 66.119 8.652 4.039 108822856 66.150 8.155 3.689 12979350 66.140 8.154 4.039 21207376 66.094 8.633 3.692 54811536 56.680 8.655 3.901 46362328 56.694 0.672 3.901 186976352 56.718 8.162 3.901 14259796 56.869 7.471 3.898 13715745 56.620 1.816 3.899 21028206 56.690 1.558 3.901 113529176 41.420 8.655 1.606 56680128 41.403 3.892 1.506 57842992 41.421 3.891 1.605 47231396 41.392 0.776 1.605 84295352 41.481 8.146 1.507 9228683 41.447 8.149 1.608 10435913 41.424 8.657 1.505 45908128 41.404 1.578 1.605 542856064 25.020 3.894 0.794 38638504 25.258 2.001 0.789 46566864 24.999 1.580 0.796 371970432 25.325 8.652 0.788 51107912 23.060 8.651 0.684 31308224 23.014 3.895 0.682 188280016 23.028 4.497 0.682 43973004 23.004 8.282 0.682 26940344 23.067 2.008 0.686 39630260 23.022 1.574 0.682 233343888 26.887 8.656 1.586 58861768 26.885 3.892 1.587 30403802 26.867 0.780 1.577 189073376 59.875 8.154 4.272 45626708 59.888 3.864 4.272 144414816 59.968 7.466 4.272 15565565 63.058 8.154 3.839 53633244 63.055 8.156 3.884 48920240 63.064 4.268 3.840 106503160 63.080 4.266 3.887 133185720 63.089 7.472 3.841 14590053 63.051 7.474 3.884 12951194 70.236 7.444 4.133 22106050 70.151 4.771 4.133 113070840 70.153 1.130 4.133 140029552 70.110 0.921 4.133 73300072 20.606 3.698 1.134 23723958 20.526 7.451 1.134 32700514 20.594 4.752 1.134 147427616 20.617 3.472 1.134 16284643 20.579 3.850 1.134 33623760 20.663 4.112 1.136 235960240 65.089 4.052 4.056 1001580544 65.093 1.790 4.055 128921560 65.084 2.204 4.056 140259248 65.071 2.041 4.055 38395156 65.154 7.382 4.056 19586480 65.095 8.311 4.056 25288884 65.089 0.787 4.056 45078168 32.102 4.052 2.210 87099736 32.109 3.478 2.210 24949618 31.834 1.830 2.208 488855008 32.017 3.827 2.209 28508322 50.574 4.753 3.471 118307280 50.576 4.753 3.855 138150032 50.550 1.129 3.470 9940026 50.597 1.128 3.854 13333135 50.575 3.466 3.855 335650144 50.576 3.849 3.471 328453984 50.579 2.041 3.471 90830032 50.577 2.054 3.855 99670560 50.559 7.399 3.470 15842779 50.550 7.387 3.856 27796264 27.185 4.748 2.026 11122872 27.270 4.752 2.085 10298632 27.162 4.044 2.023 19203830 27.171 4.052 2.090 13499018 27.193 3.463 2.024 58277336 27.201 3.462 2.086 39870036 27.246 3.832 2.018 76090808 27.198 3.853 2.088 54350980 27.214 2.061 2.088 730322880 27.209 7.378 2.030 12423403 27.227 7.378 2.088 21764892 27.196 6.867 2.025 12704331 27.224 6.864 2.090 19137690 27.301 2.006 2.011 1884176512 56.443 7.381 5.572 27005268 56.390 2.763 5.571 49598360 56.440 6.866 5.571 21851850 56.413 9.008 5.571 143032480 56.411 0.913 5.571 15019723 56.384 0.590 5.573 21745820 56.381 4.725 5.571 44182400 56.431 8.316 5.572 16937784 56.412 0.791 5.570 17067940 41.519 7.384 2.704 22721816 41.442 7.390 2.797 13669967 41.529 5.567 2.706 25080424 41.485 5.566 2.798 30397134 41.519 6.866 2.707 48257320 41.479 6.870 2.797 45470940 41.495 9.013 2.799 13808974 41.529 4.133 2.708 13486865 41.590 4.133 2.796 17596816 41.203 9.032 2.720 12584479 59.600 7.956 4.924 109388200 36.848 4.920 2.117 61199688 36.861 0.914 2.117 136732720 36.865 0.580 2.117 104215904 36.865 7.954 2.118 64180256 22.764 4.128 0.926 58154664 22.750 9.004 0.927 27487742 22.760 4.918 0.926 93443384 22.777 2.110 0.925 177059744 22.870 0.596 0.921 276930080 22.778 7.949 0.927 27191996 18.993 5.585 0.589 16589812 18.837 9.008 0.583 84123952 18.835 4.912 0.580 33216546 18.851 2.111 0.582 150059680 18.866 0.904 0.583 329800128 18.863 7.951 0.582 24785360 18.858 1.184 0.582 85192744 57.261 7.952 5.859 21277332 57.262 3.438 5.858 25361328 57.240 3.889 5.857 43330176 57.251 8.569 5.856 110257216 57.305 0.518 5.857 17347682 57.287 5.362 5.858 29952914 57.276 8.296 5.856 16680200 57.247 0.738 5.858 25452130 64.034 4.424 3.446 48832552 64.137 4.450 3.890 36718948 64.203 0.760 3.895 57043272 64.001 1.440 3.448 10525739 64.065 7.958 3.446 26055638 64.008 5.848 3.447 29006640 64.008 5.851 3.891 43443848 64.021 3.442 3.891 142546064 63.995 8.276 3.442 11987133 64.070 0.743 3.446 33932200 64.203 7.941 3.886 40574140 36.689 4.898 2.009 63601604 36.705 0.706 2.009 127637800 36.722 0.495 2.009 98745880 36.701 8.492 2.009 69290464 21.725 8.550 0.697 36781280 21.778 4.896 0.697 102762864 18.496 8.561 0.493 60500904 18.480 4.900 0.493 23716544 18.494 2.008 0.494 108979616 18.476 9.200 0.495 19200016 18.510 1.644 0.494 77441032 18.558 1.289 0.492 18385528 18.524 1.212 0.494 19737126 59.621 1.521 5.299 36445984 59.509 0.719 5.293 115554608 59.671 8.668 5.299 87705392 59.476 5.101 5.293 64963864 41.699 8.488 1.493 48664284 41.732 5.296 1.491 24764784 41.792 1.503 1.501 997224256 41.650 0.722 1.495 181321296 14.388 5.289 0.864 18969808 14.353 1.546 0.864 179959472 14.295 5.121 0.862 17790118 14.355 3.017 0.863 34447324 14.359 1.980 0.866 15572389 14.314 8.488 0.867 10729936 28.100 8.482 1.580 10626692 28.008 5.296 0.774 22478660 28.101 5.295 1.580 21170596 27.961 0.775 1.580 235856176 27.935 1.575 0.775 128550216 27.995 5.116 0.775 25025442 27.981 5.111 1.579 18182350 16.916 5.294 0.708 69448200 16.959 8.666 0.709 63994600 17.040 5.133 0.709 36646016 17.143 8.508 0.711 32680526 17.142 1.527 0.710 241060336 45.977 8.664 3.752 21455826 45.994 3.746 4.181 172028672 46.017 4.179 3.755 167162512 46.069 8.919 3.758 42896844 46.079 8.917 4.184 43672180 45.974 1.220 3.752 12364702 46.025 0.728 3.757 62238860 46.028 0.731 4.186 56349856 46.051 0.531 3.757 23550228 46.020 0.535 4.187 18189914 54.328 1.221 5.217 45737968 54.341 4.664 5.216 65252960 54.378 0.921 5.217 45029416 54.422 8.910 5.228 128481368 35.365 5.217 1.706 30355610 35.418 2.809 1.713 18539622 35.408 1.245 1.709 144869520 29.239 2.809 1.575 107884400 42.008 1.253 2.828 113329176 41.859 1.075 2.803 65539460 41.813 3.856 2.802 37444184 41.962 1.566 2.821 228522128 24.654 5.214 1.241 27380100 24.724 8.894 1.248 29354590 24.733 3.846 1.235 12340214 57.795 0.707 5.055 98863808 57.977 1.400 5.052 23778260 57.885 1.690 5.055 24779502 57.807 9.013 5.053 102517848 57.831 5.255 5.056 45131084 36.264 8.894 2.337 46157144 36.225 5.051 2.335 10177771 36.236 1.376 2.335 32394884 36.296 1.689 2.336 34482880 36.254 0.750 2.336 73795264 36.268 7.955 2.336 19089458 10.346 8.912 0.673 24146700 10.345 5.049 0.669 81939024 10.350 2.334 0.670 26863628 10.348 0.667 0.669 3032376320 10.348 1.370 0.669 160940800 10.348 1.688 0.669 87269384 10.351 8.985 0.672 19885310 10.350 5.268 0.669 42963332 10.350 1.212 0.669 64331536 26.581 8.896 1.377 18003832 26.573 8.893 1.694 25224020 26.529 2.332 1.377 34492284 26.520 2.331 1.695 28247882 26.571 1.373 1.693 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1.530 35340080 42.550 8.234 1.540 66845212 24.980 4.195 0.844 17471924 25.136 8.213 0.847 12684720 24.890 1.538 0.839 198088464 23.434 1.529 0.782 241363584 26.808 8.197 1.568 35797936 26.846 4.198 1.567 17575774 56.200 2.153 4.154 28412122 56.123 1.836 4.154 120971432 56.118 8.534 4.153 106072376 29.959 8.247 1.841 72297792 29.970 4.155 1.841 70625760 35.282 4.152 2.138 15887269 35.330 4.159 2.185 17767756 55.216 3.156 4.614 173382320 28.860 8.543 3.035 25605856 28.841 8.545 3.142 17187866 28.906 4.599 3.045 54229828 29.084 4.615 3.173 109836832 ; save_ save_d2o_c13_noesy_aliph _Saveframe_category spectral_peak_list loop_ _Software_label $VNMR stop_ _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "C aliph" 2 H H 3 H "HC aliph" stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 18.694 4.775 0.776 82641 20.586 4.719 1.121 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55.223 3.158 4.610 1853869 28.862 4.591 3.042 565840 29.115 4.624 3.095 501519 29.160 4.611 3.174 932467 ; save_ save_c13_noesy_arom _Saveframe_category spectral_peak_list loop_ _Software_label $VNMR stop_ _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "C arom" 2 H H 3 H "HC arom" stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 131.505 3.535 7.155 18537 117.729 2.744 6.755 84989 133.504 2.083 6.874 69145 133.618 1.243 6.878 39046 117.546 1.707 6.759 138310 117.698 2.982 6.757 119899 117.508 1.238 6.760 45502 133.640 8.980 6.882 147926 133.663 2.909 6.883 346182 133.674 6.592 6.884 981714 133.676 8.618 6.885 66772 133.596 1.750 6.877 135227 133.681 0.583 6.881 66276 133.683 0.360 6.886 39730 117.744 6.883 6.589 1673509 117.748 8.588 6.593 43968 117.764 3.727 6.588 90325 117.757 0.910 6.590 66883 117.763 1.259 6.589 43293 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