data_15456 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR77. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 John Cort R. . 3 Wang Dongyan . . 4 Nwosu Chioma . . 5 Owens Leah . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 15456 _BMRB_flat_file_name bmr15456.str _Entry_type new _Submission_date 2007-09-03 _Accession_date 2007-09-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "homodimer, all helix" 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" 556 "13C chemical shifts" 345 "15N chemical shifts" 86 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR Solution Structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR77. ; _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 Cort John R. . 3 Montelione Gaetano A. . 4 Kennedy Michael A. . stop_ _Journal_abbreviation "Not known" _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword dimer helix stop_ save_ save_assembly _Saveframe_category molecular_system _Mol_system_name dimer loop_ _Mol_system_component_name _Mol_label proteinA $protein proteinB $protein stop_ _System_molecular_weight 17860 _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _Details homodimer save_ save_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass 8930 _Mol_thiol_state "all free" loop_ _Biological_function unknown stop_ _Residue_count 80 _Mol_residue_sequence ; MAIQSKYSNTQVESLIAEIL VVLEKHKAPTDLSLMALGNC VTHLLERKVPSESRQAVAEQ FAKALAQSVKSNLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ILE 4 GLN 5 SER 6 LYS 7 TYR 8 SER 9 ASN 10 THR 11 GLN 12 VAL 13 GLU 14 SER 15 LEU 16 ILE 17 ALA 18 GLU 19 ILE 20 LEU 21 VAL 22 VAL 23 LEU 24 GLU 25 LYS 26 HIS 27 LYS 28 ALA 29 PRO 30 THR 31 ASP 32 LEU 33 SER 34 LEU 35 MET 36 ALA 37 LEU 38 GLY 39 ASN 40 CYS 41 VAL 42 THR 43 HIS 44 LEU 45 LEU 46 GLU 47 ARG 48 LYS 49 VAL 50 PRO 51 SER 52 GLU 53 SER 54 ARG 55 GLN 56 ALA 57 VAL 58 ALA 59 GLU 60 GLN 61 PHE 62 ALA 63 LYS 64 ALA 65 LEU 66 ALA 67 GLN 68 SER 69 VAL 70 LYS 71 SER 72 ASN 73 LEU 74 GLU 75 HIS 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name SWS Q8EF26 Y2176_SHEON 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 "Shewanella oneidensis" 70863 Bacteria ? Shewanella oneidensis SO_2176 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 stop_ save_ save_sample_NC _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 1 mM "[U-100% 13C; U-100% 15N]" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" DTT 10 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_sample_NC50 _Saveframe_category sample _Sample_type solution _Details ; 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 0.5 mM "[U-100% 13C; U-100% 15N]" $protein 0.5 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" DTT 10 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 1 mM "[U-5% 13C; U-100% 15N]" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" DTT 10 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_sample_NC_in_D2O _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 1 mM "[U-100% 13C; U-100% 15N]" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" DTT 10 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" 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_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 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 2.15.0 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_ _Details "water refinement" save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 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 validation" 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_spectrometer_750 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_NC save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_NC save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_NC save_ save_4D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name "4D 1H-13C NOESY" _Sample_label $sample_NC_in_D2O save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_NC save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_NC save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_NC save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D H(CCO)NH" _Sample_label $sample_NC50 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D C(CO)NH" _Sample_label $sample_NC50 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_NC50 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-COSY" _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_NC5 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_NC_in_D2O save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_NC50 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_NC5 save_ save_3D_CCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CCH-TOCSY" _Sample_label $sample_NC50 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_NC_in_D2O save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 5.5 0.1 pH pressure 1 ? atm "ionic strength" 0.1 ? M 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 $AutoAssign stop_ loop_ _Sample_label $sample_NC $sample_NC50 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name proteinA 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 2 2 ALA HA H 4.14 0.02 1 2 2 2 ALA HB H 1.51 0.02 1 3 2 2 ALA C C 173.8 0.2 1 4 2 2 ALA CA C 51.8 0.2 1 5 2 2 ALA CB C 19.6 0.2 1 6 3 3 ILE H H 8.54 0.02 1 7 3 3 ILE HA H 4.19 0.02 1 8 3 3 ILE HB H 1.85 0.02 1 9 3 3 ILE HD1 H 0.87 0.02 1 10 3 3 ILE HG12 H 1.21 0.02 2 11 3 3 ILE HG13 H 1.49 0.02 2 12 3 3 ILE HG2 H 0.92 0.02 1 13 3 3 ILE C C 176.0 0.2 1 14 3 3 ILE CA C 61.3 0.2 1 15 3 3 ILE CB C 38.8 0.2 1 16 3 3 ILE CD1 C 13.0 0.2 1 17 3 3 ILE CG1 C 27.4 0.2 1 18 3 3 ILE CG2 C 17.5 0.2 1 19 3 3 ILE N N 120.5 0.2 1 20 4 4 GLN H H 8.57 0.02 1 21 4 4 GLN HA H 4.40 0.02 1 22 4 4 GLN HB2 H 2.01 0.02 2 23 4 4 GLN HB3 H 2.09 0.02 2 24 4 4 GLN HE21 H 7.53 0.02 1 25 4 4 GLN HE22 H 6.90 0.02 1 26 4 4 GLN HG2 H 2.39 0.02 2 27 4 4 GLN HG3 H 2.39 0.02 2 28 4 4 GLN C C 175.7 0.2 1 29 4 4 GLN CA C 55.8 0.2 1 30 4 4 GLN CB C 29.6 0.2 1 31 4 4 GLN CD C 180.5 0.2 1 32 4 4 GLN CG C 33.7 0.2 1 33 4 4 GLN N N 125.1 0.2 1 34 4 4 GLN NE2 N 112.5 0.2 1 35 5 5 SER H H 8.44 0.02 1 36 5 5 SER HA H 4.42 0.02 1 37 5 5 SER HB2 H 3.81 0.02 2 38 5 5 SER HB3 H 3.88 0.02 2 39 5 5 SER C C 174.3 0.2 1 40 5 5 SER CA C 58.2 0.2 1 41 5 5 SER CB C 64.0 0.2 1 42 5 5 SER N N 118.1 0.2 1 43 6 6 LYS H H 8.32 0.02 1 44 6 6 LYS HA H 4.11 0.02 1 45 6 6 LYS HB2 H 1.53 0.02 2 46 6 6 LYS HB3 H 1.53 0.02 2 47 6 6 LYS HD2 H 1.58 0.02 2 48 6 6 LYS HD3 H 1.58 0.02 2 49 6 6 LYS HE2 H 2.92 0.02 2 50 6 6 LYS HE3 H 2.92 0.02 2 51 6 6 LYS HG2 H 1.03 0.02 2 52 6 6 LYS HG3 H 1.15 0.02 2 53 6 6 LYS C C 176.0 0.2 1 54 6 6 LYS CA C 57.2 0.2 1 55 6 6 LYS CB C 33.1 0.2 1 56 6 6 LYS CD C 29.2 0.2 1 57 6 6 LYS CE C 42.1 0.2 1 58 6 6 LYS CG C 24.6 0.2 1 59 6 6 LYS N N 123.6 0.2 1 60 7 7 TYR H H 8.00 0.02 1 61 7 7 TYR HA H 4.80 0.02 1 62 7 7 TYR HB2 H 2.64 0.02 2 63 7 7 TYR HB3 H 3.02 0.02 2 64 7 7 TYR HD1 H 7.08 0.02 3 65 7 7 TYR HD2 H 7.08 0.02 3 66 7 7 TYR HE1 H 6.77 0.02 3 67 7 7 TYR HE2 H 6.77 0.02 3 68 7 7 TYR C C 175.8 0.2 1 69 7 7 TYR CA C 57.0 0.2 1 70 7 7 TYR CB C 39.9 0.2 1 71 7 7 TYR CD1 C 133.6 0.02 3 72 7 7 TYR CD2 C 133.6 0.02 3 73 7 7 TYR CE1 C 118.3 0.02 3 74 7 7 TYR CE2 C 118.3 0.02 3 75 7 7 TYR N N 118.9 0.2 1 76 8 8 SER H H 8.77 0.02 1 77 8 8 SER HA H 4.51 0.02 1 78 8 8 SER HB2 H 3.99 0.02 2 79 8 8 SER HB3 H 4.22 0.02 2 80 8 8 SER C C 175.0 0.2 1 81 8 8 SER CA C 57.5 0.2 1 82 8 8 SER CB C 64.7 0.2 1 83 8 8 SER N N 118.6 0.2 1 84 9 9 ASN H H 8.91 0.02 1 85 9 9 ASN HA H 4.54 0.02 1 86 9 9 ASN HB2 H 2.88 0.02 2 87 9 9 ASN HB3 H 2.88 0.02 2 88 9 9 ASN HD21 H 7.73 0.02 1 89 9 9 ASN HD22 H 6.96 0.02 1 90 9 9 ASN C C 177.2 0.2 1 91 9 9 ASN CA C 55.9 0.2 1 92 9 9 ASN CB C 38.2 0.2 1 93 9 9 ASN CG C 176.5 0.2 1 94 9 9 ASN N N 121.4 0.2 1 95 9 9 ASN ND2 N 113.3 0.2 1 96 10 10 THR H H 8.18 0.02 1 97 10 10 THR HA H 4.07 0.02 1 98 10 10 THR HB H 4.16 0.02 1 99 10 10 THR HG2 H 1.27 0.02 1 100 10 10 THR C C 176.6 0.2 1 101 10 10 THR CA C 65.3 0.2 1 102 10 10 THR CB C 68.8 0.2 1 103 10 10 THR CG2 C 21.8 0.2 1 104 10 10 THR N N 113.5 0.2 1 105 11 11 GLN H H 7.95 0.02 1 106 11 11 GLN HA H 4.16 0.02 1 107 11 11 GLN HB2 H 2.11 0.02 2 108 11 11 GLN HB3 H 2.34 0.02 2 109 11 11 GLN HE21 H 7.66 0.02 1 110 11 11 GLN HE22 H 7.07 0.02 1 111 11 11 GLN HG2 H 2.38 0.02 2 112 11 11 GLN HG3 H 2.48 0.02 2 113 11 11 GLN C C 178.4 0.2 1 114 11 11 GLN CA C 59.0 0.2 1 115 11 11 GLN CB C 29.2 0.2 1 116 11 11 GLN CD C 179.8 0.2 1 117 11 11 GLN CG C 34.7 0.2 1 118 11 11 GLN N N 122.5 0.2 1 119 11 11 GLN NE2 N 111.7 0.2 1 120 12 12 VAL H H 7.85 0.02 1 121 12 12 VAL HA H 3.54 0.02 1 122 12 12 VAL HB H 2.16 0.02 1 123 12 12 VAL HG1 H 0.90 0.02 1 124 12 12 VAL HG2 H 1.01 0.02 1 125 12 12 VAL C C 177.4 0.2 1 126 12 12 VAL CA C 66.4 0.2 1 127 12 12 VAL CB C 32.3 0.2 1 128 12 12 VAL CG1 C 21.2 0.02 1 129 12 12 VAL CG2 C 22.8 0.02 1 130 12 12 VAL N N 119.0 0.2 1 131 13 13 GLU H H 8.55 0.02 1 132 13 13 GLU HA H 3.91 0.02 1 133 13 13 GLU HB2 H 2.06 0.02 2 134 13 13 GLU HB3 H 2.06 0.02 2 135 13 13 GLU HG2 H 2.34 0.02 2 136 13 13 GLU HG3 H 2.41 0.02 2 137 13 13 GLU C C 179.5 0.2 1 138 13 13 GLU CA C 59.7 0.2 1 139 13 13 GLU CB C 29.1 0.2 1 140 13 13 GLU CG C 36.2 0.2 1 141 13 13 GLU N N 118.3 0.2 1 142 14 14 SER H H 8.08 0.02 1 143 14 14 SER HA H 4.26 0.02 1 144 14 14 SER HB2 H 3.98 0.02 2 145 14 14 SER HB3 H 3.98 0.02 2 146 14 14 SER C C 176.2 0.2 1 147 14 14 SER CA C 61.7 0.2 1 148 14 14 SER CB C 62.8 0.2 1 149 14 14 SER N N 114.6 0.2 1 150 15 15 LEU H H 7.11 0.02 1 151 15 15 LEU HA H 3.69 0.02 1 152 15 15 LEU HB2 H 1.44 0.02 2 153 15 15 LEU HB3 H 1.55 0.02 2 154 15 15 LEU HD1 H 0.56 0.02 1 155 15 15 LEU HD2 H 0.51 0.02 1 156 15 15 LEU HG H 1.39 0.02 1 157 15 15 LEU C C 177.8 0.2 1 158 15 15 LEU CA C 57.7 0.2 1 159 15 15 LEU CB C 42.3 0.2 1 160 15 15 LEU CD1 C 24.3 0.02 1 161 15 15 LEU CD2 C 24.8 0.02 1 162 15 15 LEU CG C 26.7 0.2 1 163 15 15 LEU N N 122.2 0.2 1 164 16 16 ILE H H 8.03 0.02 1 165 16 16 ILE HA H 3.22 0.02 1 166 16 16 ILE HB H 1.75 0.02 1 167 16 16 ILE HD1 H 0.81 0.02 1 168 16 16 ILE HG12 H 1.10 0.02 2 169 16 16 ILE HG13 H 1.78 0.02 2 170 16 16 ILE HG2 H 0.81 0.02 1 171 16 16 ILE C C 177.2 0.2 1 172 16 16 ILE CA C 66.0 0.2 1 173 16 16 ILE CB C 39.1 0.2 1 174 16 16 ILE CD1 C 16.6 0.2 1 175 16 16 ILE CG1 C 29.2 0.2 1 176 16 16 ILE CG2 C 16.6 0.2 1 177 16 16 ILE N N 117.9 0.2 1 178 17 17 ALA H H 7.96 0.02 1 179 17 17 ALA HA H 3.93 0.02 1 180 17 17 ALA HB H 1.48 0.02 1 181 17 17 ALA C C 180.6 0.2 1 182 17 17 ALA CA C 55.4 0.2 1 183 17 17 ALA CB C 18.0 0.2 1 184 17 17 ALA N N 118.3 0.2 1 185 18 18 GLU H H 7.63 0.02 1 186 18 18 GLU HA H 4.03 0.02 1 187 18 18 GLU HB2 H 2.09 0.02 2 188 18 18 GLU HB3 H 2.14 0.02 2 189 18 18 GLU HG2 H 2.34 0.02 2 190 18 18 GLU HG3 H 2.60 0.02 2 191 18 18 GLU C C 179.4 0.2 1 192 18 18 GLU CA C 59.8 0.2 1 193 18 18 GLU CB C 30.3 0.2 1 194 18 18 GLU CG C 37.3 0.2 1 195 18 18 GLU N N 116.3 0.2 1 196 19 19 ILE H H 8.11 0.02 1 197 19 19 ILE HA H 3.59 0.02 1 198 19 19 ILE HB H 2.03 0.02 1 199 19 19 ILE HD1 H 0.66 0.02 1 200 19 19 ILE HG12 H 0.78 0.02 2 201 19 19 ILE HG13 H 2.03 0.02 2 202 19 19 ILE HG2 H 0.89 0.02 1 203 19 19 ILE C C 177.8 0.2 1 204 19 19 ILE CA C 66.5 0.2 1 205 19 19 ILE CB C 37.5 0.2 1 206 19 19 ILE CD1 C 13.6 0.2 1 207 19 19 ILE CG1 C 29.5 0.2 1 208 19 19 ILE CG2 C 18.7 0.2 1 209 19 19 ILE N N 121.1 0.2 1 210 20 20 LEU H H 8.48 0.02 1 211 20 20 LEU HA H 4.02 0.02 1 212 20 20 LEU HB2 H 1.44 0.02 2 213 20 20 LEU HB3 H 1.93 0.02 2 214 20 20 LEU HD1 H 0.51 0.02 1 215 20 20 LEU HD2 H 0.77 0.02 1 216 20 20 LEU HG H 2.03 0.02 1 217 20 20 LEU C C 180.5 0.2 1 218 20 20 LEU CA C 58.6 0.2 1 219 20 20 LEU CB C 40.4 0.2 1 220 20 20 LEU CD1 C 25.8 0.02 1 221 20 20 LEU CD2 C 22.3 0.02 1 222 20 20 LEU CG C 26.3 0.2 1 223 20 20 LEU N N 118.3 0.2 1 224 21 21 VAL H H 7.81 0.02 1 225 21 21 VAL HA H 3.77 0.02 1 226 21 21 VAL HB H 2.27 0.02 1 227 21 21 VAL HG1 H 1.00 0.02 2 228 21 21 VAL HG2 H 1.13 0.02 2 229 21 21 VAL C C 178.2 0.2 1 230 21 21 VAL CA C 66.8 0.2 1 231 21 21 VAL CB C 31.6 0.2 1 232 21 21 VAL CG1 C 21.6 0.02 1 233 21 21 VAL CG2 C 23.6 0.02 1 234 21 21 VAL N N 119.7 0.2 1 235 22 22 VAL H H 7.53 0.02 1 236 22 22 VAL HA H 3.61 0.02 1 237 22 22 VAL HB H 2.49 0.02 1 238 22 22 VAL HG1 H 0.93 0.02 1 239 22 22 VAL HG2 H 1.15 0.02 1 240 22 22 VAL C C 178.5 0.2 1 241 22 22 VAL CA C 67.3 0.2 1 242 22 22 VAL CB C 31.5 0.2 1 243 22 22 VAL CG1 C 22.5 0.02 1 244 22 22 VAL CG2 C 22.9 0.02 1 245 22 22 VAL N N 121.4 0.2 1 246 23 23 LEU H H 7.61 0.02 1 247 23 23 LEU HA H 3.88 0.02 1 248 23 23 LEU HB2 H 1.59 0.02 2 249 23 23 LEU HB3 H 2.09 0.02 2 250 23 23 LEU HD1 H 0.94 0.02 1 251 23 23 LEU HD2 H 0.85 0.02 1 252 23 23 LEU HG H 1.98 0.02 1 253 23 23 LEU C C 179.7 0.2 1 254 23 23 LEU CA C 58.4 0.2 1 255 23 23 LEU CB C 40.9 0.2 1 256 23 23 LEU CD1 C 26.1 0.02 1 257 23 23 LEU CD2 C 22.5 0.02 1 258 23 23 LEU CG C 26.6 0.2 1 259 23 23 LEU N N 116.8 0.2 1 260 24 24 GLU H H 8.16 0.02 1 261 24 24 GLU HA H 4.17 0.02 1 262 24 24 GLU HB2 H 2.13 0.02 2 263 24 24 GLU HB3 H 2.16 0.02 2 264 24 24 GLU HG2 H 2.31 0.02 2 265 24 24 GLU HG3 H 2.39 0.02 2 266 24 24 GLU C C 180.9 0.2 1 267 24 24 GLU CA C 59.0 0.2 1 268 24 24 GLU CB C 29.7 0.2 1 269 24 24 GLU CG C 36.0 0.2 1 270 24 24 GLU N N 119.2 0.2 1 271 25 25 LYS H H 8.98 0.02 1 272 25 25 LYS HA H 4.05 0.02 1 273 25 25 LYS HB2 H 1.85 0.02 2 274 25 25 LYS HB3 H 2.01 0.02 2 275 25 25 LYS HD2 H 1.63 0.02 2 276 25 25 LYS HD3 H 1.63 0.02 2 277 25 25 LYS HE2 H 2.88 0.02 2 278 25 25 LYS HE3 H 2.88 0.02 2 279 25 25 LYS HG2 H 1.33 0.02 2 280 25 25 LYS HG3 H 1.45 0.02 2 281 25 25 LYS C C 178.6 0.2 1 282 25 25 LYS CA C 59.3 0.2 1 283 25 25 LYS CB C 32.1 0.2 1 284 25 25 LYS CD C 29.5 0.2 1 285 25 25 LYS CE C 42.0 0.2 1 286 25 25 LYS CG C 25.0 0.2 1 287 25 25 LYS N N 122.9 0.2 1 288 26 26 HIS H H 7.40 0.02 1 289 26 26 HIS HA H 4.46 0.02 1 290 26 26 HIS HB2 H 2.92 0.02 2 291 26 26 HIS HB3 H 3.43 0.02 2 292 26 26 HIS HD2 H 7.62 0.02 1 293 26 26 HIS HE1 H 8.28 0.02 1 294 26 26 HIS C C 173.6 0.2 1 295 26 26 HIS CA C 56.5 0.2 1 296 26 26 HIS CB C 29.2 0.2 1 297 26 26 HIS CD2 C 121.3 0.2 1 298 26 26 HIS CE1 C 137.5 0.2 1 299 26 26 HIS N N 113.8 0.2 1 300 27 27 LYS H H 8.20 0.02 1 301 27 27 LYS HA H 3.95 0.02 1 302 27 27 LYS HB2 H 1.94 0.02 2 303 27 27 LYS HB3 H 1.94 0.02 2 304 27 27 LYS HD2 H 1.67 0.02 2 305 27 27 LYS HD3 H 1.78 0.02 2 306 27 27 LYS HE2 H 3.03 0.02 2 307 27 27 LYS HE3 H 3.03 0.02 2 308 27 27 LYS HG2 H 1.41 0.02 2 309 27 27 LYS HG3 H 1.41 0.02 2 310 27 27 LYS C C 176.5 0.2 1 311 27 27 LYS CA C 56.6 0.2 1 312 27 27 LYS CB C 29.6 0.2 1 313 27 27 LYS CD C 29.3 0.2 1 314 27 27 LYS CE C 42.4 0.2 1 315 27 27 LYS CG C 24.9 0.2 1 316 27 27 LYS N N 119.5 0.2 1 317 28 28 ALA H H 7.76 0.02 1 318 28 28 ALA HA H 4.49 0.02 1 319 28 28 ALA HB H 1.20 0.02 1 320 28 28 ALA CA C 51.0 0.2 1 321 28 28 ALA CB C 19.2 0.2 1 322 28 28 ALA N N 121.5 0.2 1 323 29 29 PRO HA H 4.72 0.02 1 324 29 29 PRO HB2 H 2.20 0.02 2 325 29 29 PRO HB3 H 2.62 0.02 2 326 29 29 PRO HD2 H 3.49 0.02 2 327 29 29 PRO HD3 H 4.31 0.02 2 328 29 29 PRO HG2 H 2.18 0.02 2 329 29 29 PRO HG3 H 2.29 0.02 2 330 29 29 PRO C C 177.4 0.2 1 331 29 29 PRO CA C 62.1 0.2 1 332 29 29 PRO CB C 33.0 0.2 1 333 29 29 PRO CD C 51.4 0.2 1 334 29 29 PRO CG C 28.0 0.2 1 335 30 30 THR H H 8.83 0.02 1 336 30 30 THR HA H 3.68 0.02 1 337 30 30 THR HB H 4.11 0.02 1 338 30 30 THR HG2 H 1.03 0.02 1 339 30 30 THR C C 175.2 0.2 1 340 30 30 THR CA C 67.4 0.2 1 341 30 30 THR CB C 68.5 0.2 1 342 30 30 THR CG2 C 22.3 0.2 1 343 30 30 THR N N 120.4 0.2 1 344 31 31 ASP H H 8.88 0.02 1 345 31 31 ASP HA H 4.22 0.02 1 346 31 31 ASP HB2 H 2.79 0.02 2 347 31 31 ASP HB3 H 2.88 0.02 2 348 31 31 ASP C C 179.0 0.2 1 349 31 31 ASP CA C 57.4 0.2 1 350 31 31 ASP CB C 38.7 0.2 1 351 31 31 ASP N N 118.6 0.2 1 352 32 32 LEU H H 7.54 0.02 1 353 32 32 LEU HA H 3.97 0.02 1 354 32 32 LEU HB2 H 1.47 0.02 2 355 32 32 LEU HB3 H 0.89 0.02 2 356 32 32 LEU HD1 H 0.61 0.02 1 357 32 32 LEU HD2 H 0.67 0.02 1 358 32 32 LEU HG H 1.31 0.02 1 359 32 32 LEU C C 178.1 0.2 1 360 32 32 LEU CA C 57.5 0.2 1 361 32 32 LEU CB C 40.6 0.2 1 362 32 32 LEU CD1 C 23.8 0.02 1 363 32 32 LEU CD2 C 25.2 0.02 1 364 32 32 LEU CG C 27.0 0.2 1 365 32 32 LEU N N 124.3 0.2 1 366 33 33 SER H H 8.42 0.02 1 367 33 33 SER HA H 3.86 0.02 1 368 33 33 SER HB2 H 3.56 0.02 2 369 33 33 SER HB3 H 4.15 0.02 2 370 33 33 SER C C 175.9 0.2 1 371 33 33 SER CA C 63.1 0.2 1 372 33 33 SER CB C 62.9 0.2 1 373 33 33 SER N N 116.0 0.2 1 374 34 34 LEU H H 8.40 0.02 1 375 34 34 LEU HA H 4.01 0.02 1 376 34 34 LEU HB2 H 1.60 0.02 2 377 34 34 LEU HB3 H 2.00 0.02 2 378 34 34 LEU HD1 H 0.72 0.02 1 379 34 34 LEU HD2 H 0.64 0.02 1 380 34 34 LEU HG H 1.77 0.02 1 381 34 34 LEU C C 179.5 0.2 1 382 34 34 LEU CA C 58.7 0.2 1 383 34 34 LEU CB C 41.5 0.2 1 384 34 34 LEU CD1 C 25.7 0.02 1 385 34 34 LEU CD2 C 24.0 0.02 1 386 34 34 LEU CG C 27.2 0.2 1 387 34 34 LEU N N 120.4 0.2 1 388 35 35 MET H H 7.97 0.02 1 389 35 35 MET HA H 4.21 0.02 1 390 35 35 MET HB2 H 2.16 0.02 2 391 35 35 MET HB3 H 2.31 0.02 2 392 35 35 MET HE H 2.14 0.02 1 393 35 35 MET HG2 H 2.49 0.02 2 394 35 35 MET HG3 H 2.70 0.02 2 395 35 35 MET C C 178.9 0.2 1 396 35 35 MET CA C 59.1 0.2 1 397 35 35 MET CB C 33.1 0.2 1 398 35 35 MET CE C 17.1 0.2 1 399 35 35 MET CG C 31.6 0.2 1 400 35 35 MET N N 120.3 0.2 1 401 36 36 ALA H H 8.71 0.02 1 402 36 36 ALA HA H 3.90 0.02 1 403 36 36 ALA HB H 1.34 0.02 1 404 36 36 ALA C C 179.7 0.2 1 405 36 36 ALA CA C 55.4 0.2 1 406 36 36 ALA CB C 18.6 0.2 1 407 36 36 ALA N N 121.7 0.2 1 408 37 37 LEU H H 8.75 0.02 1 409 37 37 LEU HA H 3.98 0.02 1 410 37 37 LEU HB2 H 1.30 0.02 2 411 37 37 LEU HB3 H 2.08 0.02 2 412 37 37 LEU HD1 H 0.76 0.02 1 413 37 37 LEU HD2 H 0.94 0.02 1 414 37 37 LEU HG H 1.93 0.02 1 415 37 37 LEU C C 179.6 0.2 1 416 37 37 LEU CA C 59.0 0.2 1 417 37 37 LEU CB C 42.0 0.2 1 418 37 37 LEU CD1 C 26.8 0.02 1 419 37 37 LEU CD2 C 24.0 0.02 1 420 37 37 LEU CG C 27.6 0.2 1 421 37 37 LEU N N 118.1 0.2 1 422 38 38 GLY H H 8.78 0.02 1 423 38 38 GLY HA2 H 3.65 0.02 2 424 38 38 GLY HA3 H 3.94 0.02 2 425 38 38 GLY C C 175.6 0.2 1 426 38 38 GLY CA C 48.3 0.2 1 427 38 38 GLY N N 105.6 0.2 1 428 39 39 ASN H H 8.18 0.02 1 429 39 39 ASN HA H 4.55 0.02 1 430 39 39 ASN HB2 H 2.60 0.02 2 431 39 39 ASN HB3 H 2.85 0.02 2 432 39 39 ASN HD21 H 7.12 0.02 1 433 39 39 ASN HD22 H 7.05 0.02 1 434 39 39 ASN C C 178.4 0.2 1 435 39 39 ASN CA C 56.0 0.2 1 436 39 39 ASN CB C 39.2 0.2 1 437 39 39 ASN CG C 175.9 0.2 1 438 39 39 ASN N N 120.0 0.2 1 439 39 39 ASN ND2 N 110.5 0.2 1 440 40 40 CYS H H 8.42 0.02 1 441 40 40 CYS HA H 4.01 0.02 1 442 40 40 CYS HB2 H 2.59 0.02 2 443 40 40 CYS HB3 H 3.41 0.02 2 444 40 40 CYS C C 176.0 0.2 1 445 40 40 CYS CA C 65.3 0.2 1 446 40 40 CYS CB C 27.2 0.2 1 447 40 40 CYS N N 120.2 0.2 1 448 41 41 VAL H H 7.83 0.02 1 449 41 41 VAL HA H 3.25 0.02 1 450 41 41 VAL HB H 2.28 0.02 1 451 41 41 VAL HG1 H 0.26 0.02 1 452 41 41 VAL HG2 H 0.92 0.02 1 453 41 41 VAL C C 177.5 0.2 1 454 41 41 VAL CA C 67.5 0.2 1 455 41 41 VAL CB C 30.8 0.2 1 456 41 41 VAL CG1 C 21.0 0.02 1 457 41 41 VAL CG2 C 23.7 0.02 1 458 41 41 VAL N N 119.4 0.2 1 459 42 42 THR H H 8.27 0.02 1 460 42 42 THR HA H 3.52 0.02 1 461 42 42 THR HB H 4.18 0.02 1 462 42 42 THR HG2 H 1.12 0.02 1 463 42 42 THR C C 176.2 0.2 1 464 42 42 THR CA C 67.8 0.2 1 465 42 42 THR CB C 67.8 0.2 1 466 42 42 THR CG2 C 22.1 0.2 1 467 42 42 THR N N 113.6 0.2 1 468 43 43 HIS H H 8.25 0.02 1 469 43 43 HIS HA H 4.31 0.02 1 470 43 43 HIS HB2 H 3.29 0.02 2 471 43 43 HIS HB3 H 3.29 0.02 2 472 43 43 HIS HD2 H 6.88 0.02 1 473 43 43 HIS HE1 H 8.41 0.02 1 474 43 43 HIS C C 177.2 0.2 1 475 43 43 HIS CA C 59.3 0.2 1 476 43 43 HIS CB C 28.9 0.2 1 477 43 43 HIS CD2 C 120.1 0.2 1 478 43 43 HIS CE1 C 136.4 0.2 1 479 43 43 HIS N N 120.0 0.2 1 480 43 43 HIS ND1 N 184.3 0.2 1 481 43 43 HIS NE2 N 195.8 0.2 1 482 44 44 LEU H H 8.07 0.02 1 483 44 44 LEU HA H 3.96 0.02 1 484 44 44 LEU HB2 H 1.38 0.02 2 485 44 44 LEU HB3 H 1.86 0.02 2 486 44 44 LEU HD1 H 0.81 0.02 1 487 44 44 LEU HD2 H 0.87 0.02 1 488 44 44 LEU HG H 1.78 0.02 1 489 44 44 LEU C C 179.3 0.2 1 490 44 44 LEU CA C 58.4 0.2 1 491 44 44 LEU CB C 42.2 0.2 1 492 44 44 LEU CD1 C 26.1 0.02 1 493 44 44 LEU CD2 C 24.0 0.02 1 494 44 44 LEU CG C 27.3 0.2 1 495 44 44 LEU N N 119.4 0.2 1 496 45 45 LEU H H 8.41 0.02 1 497 45 45 LEU HA H 3.85 0.02 1 498 45 45 LEU HB2 H 1.10 0.02 2 499 45 45 LEU HB3 H 1.96 0.02 2 500 45 45 LEU HD1 H 0.67 0.02 1 501 45 45 LEU HD2 H 0.73 0.02 1 502 45 45 LEU HG H 1.82 0.02 1 503 45 45 LEU C C 178.7 0.2 1 504 45 45 LEU CA C 58.2 0.2 1 505 45 45 LEU CB C 41.8 0.2 1 506 45 45 LEU CD1 C 26.2 0.02 1 507 45 45 LEU CD2 C 24.2 0.02 1 508 45 45 LEU CG C 27.0 0.2 1 509 45 45 LEU N N 118.1 0.2 1 510 46 46 GLU H H 8.12 0.02 1 511 46 46 GLU HA H 3.74 0.02 1 512 46 46 GLU HB2 H 1.96 0.02 2 513 46 46 GLU HB3 H 2.10 0.02 2 514 46 46 GLU HG2 H 2.19 0.02 2 515 46 46 GLU HG3 H 2.42 0.02 2 516 46 46 GLU C C 178.0 0.2 1 517 46 46 GLU CA C 58.9 0.2 1 518 46 46 GLU CB C 29.7 0.2 1 519 46 46 GLU CG C 36.5 0.2 1 520 46 46 GLU N N 115.0 0.2 1 521 47 47 ARG H H 7.74 0.02 1 522 47 47 ARG HA H 4.27 0.02 1 523 47 47 ARG HB2 H 1.69 0.02 2 524 47 47 ARG HB3 H 1.84 0.02 2 525 47 47 ARG HD2 H 2.96 0.02 2 526 47 47 ARG HD3 H 3.05 0.02 2 527 47 47 ARG HE H 7.27 0.02 1 528 47 47 ARG HG2 H 1.53 0.02 2 529 47 47 ARG HG3 H 1.53 0.02 2 530 47 47 ARG C C 178.5 0.2 1 531 47 47 ARG CA C 57.0 0.2 1 532 47 47 ARG CB C 31.6 0.2 1 533 47 47 ARG CD C 42.8 0.2 1 534 47 47 ARG CG C 27.1 0.2 1 535 47 47 ARG N N 114.0 0.2 1 536 47 47 ARG NE N 84.6 0.2 1 537 48 48 LYS H H 8.21 0.02 1 538 48 48 LYS HA H 4.62 0.02 1 539 48 48 LYS HB2 H 1.88 0.02 2 540 48 48 LYS HB3 H 2.05 0.02 2 541 48 48 LYS HD2 H 1.62 0.02 2 542 48 48 LYS HD3 H 1.67 0.02 2 543 48 48 LYS HE2 H 2.91 0.02 2 544 48 48 LYS HE3 H 3.00 0.02 2 545 48 48 LYS HG2 H 1.35 0.02 2 546 48 48 LYS HG3 H 1.53 0.02 2 547 48 48 LYS C C 176.4 0.2 1 548 48 48 LYS CA C 55.5 0.2 1 549 48 48 LYS CB C 34.5 0.2 1 550 48 48 LYS CD C 28.3 0.2 1 551 48 48 LYS CE C 42.1 0.2 1 552 48 48 LYS CG C 24.8 0.2 1 553 48 48 LYS N N 114.0 0.2 1 554 49 49 VAL H H 7.63 0.02 1 555 49 49 VAL HA H 4.71 0.02 1 556 49 49 VAL HB H 2.48 0.02 1 557 49 49 VAL HG1 H 1.02 0.02 1 558 49 49 VAL HG2 H 0.98 0.02 1 559 49 49 VAL CA C 59.4 0.2 1 560 49 49 VAL CB C 33.6 0.2 1 561 49 49 VAL CG1 C 20.7 0.02 1 562 49 49 VAL CG2 C 21.9 0.02 1 563 49 49 VAL N N 121.8 0.2 1 564 50 50 PRO HA H 4.46 0.02 1 565 50 50 PRO HB2 H 2.04 0.02 2 566 50 50 PRO HB3 H 2.48 0.02 2 567 50 50 PRO HD2 H 3.70 0.02 2 568 50 50 PRO HD3 H 3.94 0.02 2 569 50 50 PRO HG2 H 2.04 0.02 2 570 50 50 PRO HG3 H 2.09 0.02 2 571 50 50 PRO C C 177.9 0.2 1 572 50 50 PRO CA C 63.2 0.2 1 573 50 50 PRO CB C 32.9 0.2 1 574 50 50 PRO CD C 51.8 0.2 1 575 50 50 PRO CG C 27.8 0.2 1 576 51 51 SER H H 8.95 0.02 1 577 51 51 SER HA H 3.91 0.02 1 578 51 51 SER HB2 H 3.72 0.02 2 579 51 51 SER HB3 H 3.72 0.02 2 580 51 51 SER C C 176.3 0.2 1 581 51 51 SER CA C 62.8 0.2 1 582 51 51 SER CB C 62.7 0.2 1 583 51 51 SER N N 119.0 0.2 1 584 52 52 GLU H H 9.48 0.02 1 585 52 52 GLU HA H 4.22 0.02 1 586 52 52 GLU HB2 H 2.11 0.02 2 587 52 52 GLU HB3 H 2.11 0.02 2 588 52 52 GLU HG2 H 2.38 0.02 2 589 52 52 GLU HG3 H 2.38 0.02 2 590 52 52 GLU C C 177.0 0.2 1 591 52 52 GLU CA C 59.2 0.2 1 592 52 52 GLU CB C 28.7 0.2 1 593 52 52 GLU CG C 36.0 0.2 1 594 52 52 GLU N N 118.9 0.2 1 595 53 53 SER H H 7.77 0.02 1 596 53 53 SER HA H 4.94 0.02 1 597 53 53 SER HB2 H 3.72 0.02 2 598 53 53 SER HB3 H 3.97 0.02 2 599 53 53 SER C C 174.2 0.2 1 600 53 53 SER CA C 58.2 0.2 1 601 53 53 SER CB C 64.8 0.2 1 602 53 53 SER N N 112.5 0.2 1 603 54 54 ARG H H 7.38 0.02 1 604 54 54 ARG HA H 3.63 0.02 1 605 54 54 ARG HB2 H 1.60 0.02 2 606 54 54 ARG HB3 H 1.97 0.02 2 607 54 54 ARG HD2 H 2.95 0.02 2 608 54 54 ARG HD3 H 3.20 0.02 2 609 54 54 ARG HE H 6.69 0.02 1 610 54 54 ARG HG2 H 1.50 0.02 2 611 54 54 ARG HG3 H 1.59 0.02 2 612 54 54 ARG HH11 H 7.26 0.02 2 613 54 54 ARG HH12 H 7.26 0.02 2 614 54 54 ARG HH21 H 7.26 0.02 2 615 54 54 ARG HH22 H 7.26 0.02 2 616 54 54 ARG C C 177.2 0.2 1 617 54 54 ARG CA C 61.4 0.2 1 618 54 54 ARG CB C 31.2 0.2 1 619 54 54 ARG CD C 44.0 0.2 1 620 54 54 ARG CG C 28.7 0.2 1 621 54 54 ARG N N 122.1 0.2 1 622 54 54 ARG NE N 85.6 0.2 1 623 55 55 GLN H H 9.01 0.02 1 624 55 55 GLN HA H 3.84 0.02 1 625 55 55 GLN HB2 H 2.03 0.02 2 626 55 55 GLN HB3 H 2.05 0.02 2 627 55 55 GLN HE21 H 7.73 0.02 1 628 55 55 GLN HE22 H 6.79 0.02 1 629 55 55 GLN HG2 H 2.32 0.02 2 630 55 55 GLN HG3 H 2.32 0.02 2 631 55 55 GLN C C 178.0 0.2 1 632 55 55 GLN CA C 59.7 0.2 1 633 55 55 GLN CB C 28.1 0.2 1 634 55 55 GLN CD C 179.5 0.2 1 635 55 55 GLN CG C 33.9 0.2 1 636 55 55 GLN N N 118.0 0.2 1 637 55 55 GLN NE2 N 111.2 0.2 1 638 56 56 ALA H H 8.28 0.02 1 639 56 56 ALA HA H 4.19 0.02 1 640 56 56 ALA HB H 1.50 0.02 1 641 56 56 ALA C C 181.2 0.2 1 642 56 56 ALA CA C 55.2 0.2 1 643 56 56 ALA CB C 17.9 0.2 1 644 56 56 ALA N N 122.3 0.2 1 645 57 57 VAL H H 8.15 0.02 1 646 57 57 VAL HA H 3.74 0.02 1 647 57 57 VAL HB H 1.97 0.02 1 648 57 57 VAL HG1 H 0.92 0.02 1 649 57 57 VAL HG2 H 1.10 0.02 1 650 57 57 VAL C C 178.9 0.2 1 651 57 57 VAL CA C 66.7 0.2 1 652 57 57 VAL CB C 31.7 0.2 1 653 57 57 VAL CG1 C 22.3 0.02 1 654 57 57 VAL CG2 C 23.1 0.02 1 655 57 57 VAL N N 119.6 0.2 1 656 58 58 ALA H H 8.37 0.02 1 657 58 58 ALA HA H 3.91 0.02 1 658 58 58 ALA HB H 1.46 0.02 1 659 58 58 ALA C C 179.5 0.2 1 660 58 58 ALA CA C 55.8 0.2 1 661 58 58 ALA CB C 18.5 0.2 1 662 58 58 ALA N N 123.0 0.2 1 663 59 59 GLU H H 8.63 0.02 1 664 59 59 GLU HA H 4.10 0.02 1 665 59 59 GLU HB2 H 2.13 0.02 2 666 59 59 GLU HB3 H 2.23 0.02 2 667 59 59 GLU HG2 H 2.32 0.02 2 668 59 59 GLU HG3 H 2.53 0.02 2 669 59 59 GLU C C 179.4 0.2 1 670 59 59 GLU CA C 59.6 0.2 1 671 59 59 GLU CB C 29.3 0.2 1 672 59 59 GLU CG C 36.7 0.2 1 673 59 59 GLU N N 118.4 0.2 1 674 60 60 GLN H H 8.28 0.02 1 675 60 60 GLN HA H 4.09 0.02 1 676 60 60 GLN HB2 H 2.29 0.02 2 677 60 60 GLN HB3 H 2.29 0.02 2 678 60 60 GLN HE21 H 7.48 0.02 1 679 60 60 GLN HE22 H 6.88 0.02 1 680 60 60 GLN HG2 H 2.51 0.02 2 681 60 60 GLN HG3 H 2.58 0.02 2 682 60 60 GLN C C 178.7 0.2 1 683 60 60 GLN CA C 59.1 0.2 1 684 60 60 GLN CB C 28.1 0.2 1 685 60 60 GLN CD C 180.1 0.2 1 686 60 60 GLN CG C 33.8 0.2 1 687 60 60 GLN N N 120.4 0.2 1 688 60 60 GLN NE2 N 111.5 0.2 1 689 61 61 PHE H H 8.40 0.02 1 690 61 61 PHE HA H 4.16 0.02 1 691 61 61 PHE HB2 H 3.19 0.02 2 692 61 61 PHE HB3 H 3.44 0.02 2 693 61 61 PHE HD1 H 7.18 0.02 3 694 61 61 PHE HD2 H 7.18 0.02 3 695 61 61 PHE HE1 H 7.41 0.02 3 696 61 61 PHE HE2 H 7.41 0.02 3 697 61 61 PHE HZ H 6.94 0.02 1 698 61 61 PHE C C 177.6 0.2 1 699 61 61 PHE CA C 61.4 0.2 1 700 61 61 PHE CB C 39.1 0.2 1 701 61 61 PHE CD1 C 132.1 0.02 3 702 61 61 PHE CD2 C 132.1 0.02 3 703 61 61 PHE CE1 C 131.0 0.02 3 704 61 61 PHE CE2 C 131.0 0.02 3 705 61 61 PHE CZ C 129.1 0.2 1 706 61 61 PHE N N 122.0 0.2 1 707 62 62 ALA H H 8.62 0.02 1 708 62 62 ALA HA H 3.98 0.02 1 709 62 62 ALA HB H 1.72 0.02 1 710 62 62 ALA C C 179.7 0.2 1 711 62 62 ALA CA C 55.5 0.2 1 712 62 62 ALA CB C 18.9 0.2 1 713 62 62 ALA N N 122.0 0.2 1 714 63 63 LYS H H 8.47 0.02 1 715 63 63 LYS HA H 4.05 0.02 1 716 63 63 LYS HB2 H 1.89 0.02 2 717 63 63 LYS HB3 H 1.95 0.02 2 718 63 63 LYS HD2 H 1.69 0.02 2 719 63 63 LYS HD3 H 1.69 0.02 2 720 63 63 LYS HE2 H 2.96 0.02 2 721 63 63 LYS HE3 H 2.96 0.02 2 722 63 63 LYS HG2 H 1.42 0.02 2 723 63 63 LYS HG3 H 1.63 0.02 2 724 63 63 LYS C C 179.2 0.2 1 725 63 63 LYS CA C 59.6 0.2 1 726 63 63 LYS CB C 32.6 0.2 1 727 63 63 LYS CD C 29.5 0.2 1 728 63 63 LYS CE C 42.2 0.2 1 729 63 63 LYS CG C 25.5 0.2 1 730 63 63 LYS N N 119.5 0.2 1 731 64 64 ALA H H 8.00 0.02 1 732 64 64 ALA HA H 4.10 0.02 1 733 64 64 ALA HB H 1.41 0.02 1 734 64 64 ALA C C 180.7 0.2 1 735 64 64 ALA CA C 55.0 0.2 1 736 64 64 ALA CB C 17.7 0.2 1 737 64 64 ALA N N 122.0 0.2 1 738 65 65 LEU H H 7.83 0.02 1 739 65 65 LEU HA H 3.95 0.02 1 740 65 65 LEU HB2 H 1.38 0.02 2 741 65 65 LEU HB3 H 1.68 0.02 2 742 65 65 LEU HD1 H 0.74 0.02 1 743 65 65 LEU HD2 H 0.81 0.02 1 744 65 65 LEU HG H 1.48 0.02 1 745 65 65 LEU C C 178.9 0.2 1 746 65 65 LEU CA C 57.8 0.2 1 747 65 65 LEU CB C 41.7 0.2 1 748 65 65 LEU CD1 C 25.2 0.02 1 749 65 65 LEU CD2 C 25.9 0.02 1 750 65 65 LEU CG C 27.1 0.2 1 751 65 65 LEU N N 120.6 0.2 1 752 66 66 ALA H H 7.99 0.02 1 753 66 66 ALA HA H 3.84 0.02 1 754 66 66 ALA HB H 1.49 0.02 1 755 66 66 ALA C C 180.3 0.2 1 756 66 66 ALA CA C 55.5 0.2 1 757 66 66 ALA CB C 17.9 0.2 1 758 66 66 ALA N N 120.9 0.2 1 759 67 67 GLN H H 8.14 0.02 1 760 67 67 GLN HA H 4.07 0.02 1 761 67 67 GLN HB2 H 2.11 0.02 2 762 67 67 GLN HB3 H 2.18 0.02 2 763 67 67 GLN HE21 H 7.46 0.02 1 764 67 67 GLN HE22 H 6.91 0.02 1 765 67 67 GLN HG2 H 2.46 0.02 2 766 67 67 GLN HG3 H 2.46 0.02 2 767 67 67 GLN C C 178.4 0.2 1 768 67 67 GLN CA C 58.3 0.2 1 769 67 67 GLN CB C 28.4 0.2 1 770 67 67 GLN CD C 180.2 0.2 1 771 67 67 GLN CG C 33.9 0.2 1 772 67 67 GLN N N 116.6 0.2 1 773 67 67 GLN NE2 N 112.2 0.2 1 774 68 68 SER H H 8.12 0.02 1 775 68 68 SER HA H 4.22 0.02 1 776 68 68 SER HB2 H 3.99 0.02 2 777 68 68 SER HB3 H 3.99 0.02 2 778 68 68 SER C C 176.5 0.2 1 779 68 68 SER CA C 61.5 0.2 1 780 68 68 SER CB C 63.0 0.2 1 781 68 68 SER N N 116.7 0.2 1 782 69 69 VAL H H 7.66 0.02 1 783 69 69 VAL HA H 3.86 0.02 1 784 69 69 VAL HB H 2.10 0.02 1 785 69 69 VAL HG1 H 0.82 0.02 1 786 69 69 VAL HG2 H 0.93 0.02 1 787 69 69 VAL C C 177.4 0.2 1 788 69 69 VAL CA C 64.9 0.2 1 789 69 69 VAL CB C 31.9 0.2 1 790 69 69 VAL CG1 C 21.2 0.02 1 791 69 69 VAL CG2 C 22.5 0.02 1 792 69 69 VAL N N 119.8 0.2 1 793 70 70 LYS H H 7.86 0.02 1 794 70 70 LYS HA H 4.04 0.02 1 795 70 70 LYS HB2 H 1.90 0.02 2 796 70 70 LYS HB3 H 1.90 0.02 2 797 70 70 LYS HD2 H 1.66 0.02 2 798 70 70 LYS HD3 H 1.66 0.02 2 799 70 70 LYS HE2 H 2.96 0.02 2 800 70 70 LYS HE3 H 2.96 0.02 2 801 70 70 LYS HG2 H 1.38 0.02 2 802 70 70 LYS HG3 H 1.47 0.02 2 803 70 70 LYS C C 178.4 0.2 1 804 70 70 LYS CA C 59.2 0.2 1 805 70 70 LYS CB C 32.8 0.2 1 806 70 70 LYS CD C 29.5 0.2 1 807 70 70 LYS CE C 42.2 0.2 1 808 70 70 LYS CG C 25.0 0.2 1 809 70 70 LYS N N 121.3 0.2 1 810 71 71 SER H H 8.39 0.02 1 811 71 71 SER HA H 4.28 0.02 1 812 71 71 SER HB2 H 3.94 0.02 2 813 71 71 SER HB3 H 3.94 0.02 2 814 71 71 SER C C 176.0 0.2 1 815 71 71 SER CA C 60.7 0.2 1 816 71 71 SER CB C 63.3 0.2 1 817 71 71 SER N N 114.4 0.2 1 818 72 72 ASN H H 7.94 0.02 1 819 72 72 ASN HA H 4.63 0.02 1 820 72 72 ASN HB2 H 2.87 0.02 2 821 72 72 ASN HB3 H 2.87 0.02 2 822 72 72 ASN HD21 H 7.76 0.02 1 823 72 72 ASN HD22 H 6.90 0.02 1 824 72 72 ASN C C 176.7 0.2 1 825 72 72 ASN CA C 55.0 0.2 1 826 72 72 ASN CB C 39.0 0.2 1 827 72 72 ASN CG C 176.7 0.2 1 828 72 72 ASN N N 119.7 0.2 1 829 72 72 ASN ND2 N 112.8 0.2 1 830 73 73 LEU H H 7.90 0.02 1 831 73 73 LEU HA H 4.18 0.02 1 832 73 73 LEU HB2 H 1.55 0.02 2 833 73 73 LEU HB3 H 1.86 0.02 2 834 73 73 LEU HD1 H 0.95 0.02 1 835 73 73 LEU HD2 H 0.92 0.02 1 836 73 73 LEU HG H 1.80 0.02 1 837 73 73 LEU C C 178.4 0.2 1 838 73 73 LEU CA C 56.7 0.2 1 839 73 73 LEU CB C 42.3 0.2 1 840 73 73 LEU CD1 C 26.1 0.02 1 841 73 73 LEU CD2 C 23.9 0.02 1 842 73 73 LEU CG C 26.9 0.2 1 843 73 73 LEU N N 121.0 0.2 1 844 74 74 GLU H H 8.06 0.02 1 845 74 74 GLU HA H 4.12 0.02 1 846 74 74 GLU HB2 H 1.96 0.02 2 847 74 74 GLU HB3 H 1.96 0.02 2 848 74 74 GLU HG2 H 2.20 0.02 2 849 74 74 GLU HG3 H 2.32 0.02 2 850 74 74 GLU C C 177.1 0.2 1 851 74 74 GLU CA C 57.4 0.2 1 852 74 74 GLU CB C 29.9 0.2 1 853 74 74 GLU CG C 36.1 0.2 1 854 74 74 GLU N N 119.3 0.2 1 855 75 75 HIS H H 8.14 0.02 1 856 75 75 HIS HA H 4.59 0.02 1 857 75 75 HIS HB2 H 3.13 0.02 2 858 75 75 HIS HB3 H 3.20 0.02 2 859 75 75 HIS HD2 H 7.20 0.02 1 860 75 75 HIS C C 174.9 0.2 1 861 75 75 HIS CA C 56.1 0.2 1 862 75 75 HIS CB C 29.0 0.2 1 863 75 75 HIS CD2 C 120.0 0.2 1 864 75 75 HIS N N 117.5 0.2 1 865 76 76 HIS H H 8.24 0.02 1 866 76 76 HIS C C 174.5 0.2 1 867 76 76 HIS CA C 55.9 0.2 1 868 76 76 HIS CB C 29.3 0.2 1 869 76 76 HIS N N 118.3 0.2 1 870 77 77 HIS H H 8.40 0.02 1 871 77 77 HIS HA H 4.64 0.02 1 872 77 77 HIS HB2 H 3.12 0.02 2 873 77 77 HIS HB3 H 3.20 0.02 2 874 77 77 HIS C C 173.7 0.2 1 875 77 77 HIS CA C 55.7 0.2 1 876 77 77 HIS CB C 29.7 0.2 1 877 77 77 HIS N N 119.3 0.2 1 878 78 78 HIS H H 8.33 0.02 1 879 78 78 HIS CA C 57.2 0.2 1 880 78 78 HIS CB C 29.9 0.2 1 881 78 78 HIS N N 125.4 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_NC _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 110.422 8.805 7.126 61213 110.450 4.208 7.035 226839 110.463 2.162 7.121 184665 110.479 4.560 7.046 272437 110.483 4.200 7.114 213033 110.493 0.869 7.040 555461 110.507 2.605 7.116 531944 110.508 2.308 7.121 173806 110.508 2.842 7.041 367157 110.509 0.841 7.117 760411 110.509 4.546 7.117 328684 110.511 2.584 7.042 360013 110.516 2.856 7.119 543312 110.518 8.177 7.041 262892 110.524 8.180 7.116 494358 110.531 3.924 7.116 325420 110.533 2.144 7.043 259464 110.585 2.691 7.038 185502 110.617 3.955 7.043 137743 111.152 0.935 6.786 329735 111.153 0.842 6.789 224038 111.157 1.900 7.721 499609 111.173 1.480 7.724 737102 111.176 2.318 7.723 2672464 111.177 6.783 7.723 24610388 111.178 7.722 6.785 21760276 111.181 1.493 6.786 662993 111.183 3.837 7.725 469837 111.190 2.318 6.785 1220010 111.192 1.907 6.785 563422 111.206 1.622 7.721 256064 111.208 3.843 6.790 448574 111.210 2.074 6.785 421480 111.214 2.028 7.722 470829 111.233 0.932 7.720 346171 111.243 4.003 7.721 265134 111.268 4.036 6.786 353731 111.460 1.390 6.887 129643 111.504 6.815 7.728 -1822946 111.543 2.554 7.479 513845 111.550 7.473 6.882 27034934 111.550 6.885 7.480 34394084 111.566 2.548 6.881 383013 111.567 1.683 6.895 157809 111.581 1.465 6.883 171176 111.585 1.436 7.475 328036 111.585 4.090 6.886 157502 111.586 1.704 7.469 167373 111.587 4.124 7.473 277027 111.632 3.747 7.472 183853 111.729 7.660 7.066 20018898 111.729 0.648 7.661 319595 111.736 2.390 7.660 1466533 111.737 2.398 7.066 1008233 111.738 7.060 7.660 22932254 111.781 0.648 7.070 220870 112.127 3.971 7.457 264390 112.158 2.464 7.458 1095951 112.159 1.922 7.458 177079 112.177 4.059 7.459 360798 112.185 1.923 6.910 230572 112.188 3.956 6.908 235990 112.190 1.447 7.463 173333 112.191 1.659 6.908 343196 112.200 1.400 6.913 289353 112.204 1.657 7.458 217674 112.297 2.411 6.899 375724 112.336 2.869 7.765 645474 112.353 6.909 7.766 3641339 112.372 4.159 6.896 233652 112.406 7.526 6.893 31158112 112.414 6.893 7.531 37000876 112.454 2.384 7.531 757434 112.482 3.713 7.775 2668770 112.484 2.046 7.774 1792538 112.490 3.958 7.777 1443148 112.490 7.382 7.776 5264490 112.491 9.475 7.776 2041921 112.491 4.930 7.775 1719617 112.491 8.996 7.780 440878 112.494 2.384 7.774 857045 112.497 1.576 7.775 674608 112.502 4.207 7.775 794140 112.505 1.004 7.775 711246 112.534 4.633 7.776 233958 112.817 2.866 7.760 1857657 112.830 2.864 6.902 1266441 112.831 3.862 6.901 164087 112.834 6.897 7.763 23675880 112.836 7.758 6.902 23352544 112.865 4.617 6.901 306064 113.278 4.536 7.733 340654 113.282 4.538 6.965 262119 113.288 6.962 7.732 30637326 113.292 7.728 6.965 25543724 113.297 2.871 7.733 2096855 113.301 2.871 6.965 908364 113.357 2.293 8.162 148794 113.418 8.559 8.187 181054 113.494 2.355 8.180 495368 113.500 4.530 8.182 2323544 113.501 8.179 8.181 37234080 113.502 8.916 8.180 1726255 113.502 7.943 8.181 3208292 113.507 1.267 8.179 1708272 113.508 2.093 8.177 473301 113.509 2.872 8.179 2572622 113.513 4.148 8.180 4632214 113.521 3.987 8.270 410186 113.531 3.980 8.184 1479048 113.533 4.547 8.266 996838 113.534 0.918 8.268 983997 113.543 3.261 8.267 688841 113.546 0.255 8.267 887209 113.550 8.261 8.268 18579398 113.553 7.831 8.268 1896863 113.553 3.522 8.268 1582018 113.554 2.550 8.267 182920 113.555 4.169 8.267 1902065 113.556 2.276 8.267 2363644 113.557 8.420 8.266 1025610 113.563 1.116 8.267 1455732 113.564 0.746 8.268 975339 113.623 2.830 8.264 202819 113.787 7.754 7.403 819914 113.787 1.202 7.406 416156 113.795 1.852 7.404 1528319 113.796 2.143 7.399 368346 113.799 4.034 7.405 1200054 113.799 4.453 7.405 2092867 113.803 3.425 7.405 2077229 113.804 7.626 7.405 1307030 113.805 2.917 7.404 3410519 113.808 8.978 7.404 2545956 113.810 8.192 7.404 3684434 113.811 2.000 7.405 1320232 113.812 1.368 7.404 598633 113.815 3.875 7.404 844845 113.824 0.529 7.406 499486 113.824 4.143 7.409 549657 113.840 3.605 7.403 393792 113.860 1.604 7.406 301548 113.871 0.914 7.399 258545 113.987 2.949 7.737 379271 113.991 3.746 7.740 641008 114.014 1.532 7.740 2408263 114.017 2.086 7.740 1257864 114.017 1.846 7.740 2034156 114.019 8.208 8.212 17131048 114.024 1.676 8.209 1368370 114.026 4.266 7.739 2072293 114.028 1.687 7.740 2767140 114.035 8.192 7.739 3441179 114.036 4.616 8.210 1567110 114.038 3.941 7.740 927458 114.041 1.868 8.210 2649265 114.042 4.268 8.211 733322 114.044 0.940 7.736 302474 114.044 3.846 8.215 471302 114.044 7.745 8.211 3027261 114.045 2.408 7.738 235914 114.045 1.344 8.210 1309741 114.046 7.639 8.210 3870004 114.048 2.050 8.210 1412517 114.049 3.955 8.211 517563 114.050 1.535 8.210 1524300 114.052 2.466 8.210 411159 114.054 7.406 7.736 448906 114.055 4.627 7.746 183957 114.057 0.992 8.209 833128 114.383 6.940 8.390 193722 114.415 7.897 8.386 4005030 114.416 4.265 8.386 3684617 114.420 3.950 8.386 6518322 114.421 2.464 8.386 233648 114.421 1.391 8.387 588708 114.425 1.897 8.385 3821443 114.429 2.111 8.387 383620 114.436 0.836 8.385 258189 114.437 2.876 8.386 337734 114.444 7.675 8.383 566944 114.468 1.654 8.388 426910 114.516 0.908 8.382 258728 114.568 7.834 8.084 742274 114.568 0.566 8.085 232236 114.569 4.260 8.085 2991931 114.571 1.500 8.084 646968 114.572 7.108 8.086 3457789 114.574 3.968 8.085 6566036 114.577 8.543 8.085 2827705 114.579 8.081 8.084 33347874 114.587 3.546 8.085 353535 114.590 2.331 8.085 620448 114.595 1.289 8.084 388925 114.610 3.633 8.083 290236 114.610 4.143 8.088 1322679 114.662 2.065 8.093 2281435 114.754 0.907 8.097 326109 114.905 1.701 8.112 432945 114.913 2.945 8.118 309502 114.928 6.716 8.110 211787 114.940 1.957 8.113 3311307 114.942 8.415 8.113 1854056 114.946 3.255 8.118 195199 114.947 7.738 8.112 2062149 114.957 2.406 8.114 1306062 114.974 1.103 8.111 1095777 114.980 0.687 8.111 567262 115.031 4.306 8.117 478119 115.031 3.530 8.117 352045 115.884 2.007 8.422 247236 115.939 7.982 8.424 347287 115.948 7.537 8.423 2119881 115.950 0.641 8.423 772445 115.951 2.183 8.422 372852 115.952 8.859 8.422 432671 115.952 0.869 8.424 1536969 115.958 4.186 8.423 3306018 115.959 3.854 8.423 1805662 115.963 1.296 8.422 806428 115.964 3.556 8.422 1580124 115.965 1.468 8.423 1521110 115.967 1.201 8.422 918352 115.969 1.764 8.422 208760 115.972 3.980 8.420 862725 116.265 1.758 7.632 253722 116.282 0.644 7.633 222956 116.285 3.209 7.629 227351 116.300 3.676 7.632 955302 116.300 2.112 7.631 5157662 116.301 3.922 7.636 1081219 116.302 1.482 7.631 3179264 116.303 4.023 7.630 2616691 116.306 7.966 7.631 2155848 116.306 7.631 7.632 27197482 116.313 0.527 7.632 364830 116.315 2.327 7.631 1384813 116.316 8.108 7.630 2887719 116.317 2.599 7.630 2038744 116.322 0.930 7.630 776835 116.352 4.258 7.634 272528 116.392 8.479 7.632 305924 116.420 1.141 7.628 439815 116.568 3.842 8.151 1026358 116.586 2.454 8.148 1660717 116.589 1.486 8.147 3446229 116.597 2.149 8.145 5786279 116.609 4.055 8.153 3994923 116.611 1.639 8.144 639696 116.654 0.748 8.132 290250 116.681 1.112 8.117 241721 116.683 1.899 8.134 481688 116.706 7.463 8.136 355459 116.706 4.000 8.124 6479813 116.706 1.370 8.118 406502 116.709 7.665 8.123 2710014 116.717 4.221 8.123 2728906 116.728 7.832 8.129 1130186 116.731 0.927 8.122 454841 116.776 7.091 8.145 176776 116.803 3.607 7.610 670334 116.810 8.974 7.618 190196 116.812 7.604 7.611 12523697 116.814 3.879 7.610 1220584 116.817 8.164 7.611 1576389 116.819 1.583 7.610 1002080 116.822 2.481 7.609 1540426 116.823 1.997 7.611 2971526 116.831 0.909 7.611 1900516 116.834 1.143 7.610 738038 116.877 3.994 7.610 942309 117.464 1.954 8.145 1295682 117.470 7.913 8.151 318284 117.480 7.186 8.139 254988 117.487 4.590 8.145 2607034 117.491 3.138 8.145 2953502 117.502 4.116 8.145 2361318 117.512 8.141 8.144 28571768 117.516 7.421 8.141 177424 117.843 3.913 8.035 1299473 117.843 0.821 8.035 2290758 117.845 1.096 8.036 1438501 117.846 1.756 8.035 4795825 117.847 1.430 8.035 1967029 117.852 7.105 8.034 1909601 117.852 3.218 8.034 1392740 117.853 3.669 8.038 609056 117.856 0.525 8.033 558698 117.856 8.028 8.034 13635806 117.857 3.555 8.038 345023 117.862 7.616 8.038 373923 117.993 3.633 9.014 699616 118.001 2.311 9.013 1399895 118.002 7.384 9.013 1456046 118.004 7.760 9.015 398485 118.004 1.571 9.015 1853381 118.005 2.034 9.014 6318072 118.006 3.841 9.014 2575591 118.007 9.011 9.014 27907378 118.010 0.941 9.014 1462486 118.011 8.285 9.015 3167292 118.017 1.492 9.016 1422306 118.017 8.145 9.012 450878 118.020 4.188 9.019 408297 118.021 3.905 8.758 1395388 118.026 1.320 8.754 2802788 118.028 1.928 8.754 2925647 118.030 2.072 8.754 2236917 118.033 0.928 8.754 1548054 118.035 3.986 8.752 2140615 118.042 0.758 8.754 1470163 118.057 1.516 8.423 438978 118.059 3.523 8.412 790133 118.062 3.263 8.414 555466 118.063 1.105 8.411 1414648 118.070 0.699 8.413 1673632 118.076 1.836 8.413 3879868 118.078 1.375 8.413 1072682 118.083 8.444 8.763 334324 118.091 1.605 8.749 201388 118.092 7.998 8.758 242501 118.103 1.956 8.418 2925427 118.105 8.144 8.753 246589 118.108 0.946 8.417 786979 118.111 8.656 9.008 415186 118.116 3.845 8.435 4336910 118.122 8.088 8.421 3957156 118.125 4.397 8.437 12052740 118.166 7.738 8.430 945470 118.179 2.580 8.765 156542 118.196 1.130 8.478 444170 118.238 3.218 8.485 257444 118.277 7.617 8.486 399909 118.277 3.124 8.242 430733 118.278 0.891 8.548 1415027 118.282 0.516 8.485 1276079 118.283 7.110 8.547 373804 118.284 0.639 8.550 256240 118.287 8.236 8.235 1446348 118.289 3.917 8.548 2293782 118.289 2.061 8.547 5781442 118.290 2.386 8.548 2215328 118.290 8.084 8.548 2411458 118.291 3.586 8.486 634497 118.291 1.428 8.484 1776239 118.291 0.791 8.485 1982965 118.292 4.615 8.240 629792 118.294 4.534 8.550 402317 118.294 7.842 8.547 2949852 118.294 8.108 8.484 2401688 118.295 2.013 8.484 5787447 118.296 1.745 8.545 340357 118.297 7.810 8.485 1857168 118.299 4.067 8.547 1005328 118.299 3.537 8.547 813544 118.299 7.532 8.487 302378 118.303 7.110 7.964 355634 118.304 4.000 8.484 2035911 118.306 3.671 7.961 250456 118.312 4.267 7.966 969122 118.315 2.073 7.968 704947 118.316 1.483 7.965 5878724 118.321 3.220 7.966 629970 118.323 7.629 7.966 2731920 118.327 7.962 7.963 22959128 118.327 3.927 7.965 3240612 118.328 1.746 7.964 2915562 118.329 0.805 7.963 1740366 118.335 0.522 7.966 468287 118.344 1.089 7.962 374546 118.351 0.917 8.629 453399 118.430 3.889 8.629 991621 118.433 4.110 8.629 2956098 118.436 1.460 8.628 3159991 118.438 2.224 8.629 4283838 118.443 8.308 8.629 4027446 118.446 4.193 8.628 1550784 118.446 3.743 8.633 397417 118.447 2.523 8.628 1861232 118.461 1.715 8.628 349302 118.517 8.427 8.880 747426 118.519 1.341 8.883 161229 118.525 1.779 8.882 163535 118.526 2.648 8.877 734019 118.531 8.877 8.878 29446720 118.535 4.120 8.878 3653204 118.537 2.788 8.879 2034406 118.540 2.194 8.878 1092531 118.541 2.461 8.772 463474 118.549 2.869 8.877 2070383 118.551 1.481 8.879 294017 118.558 0.619 8.769 172926 118.561 0.723 8.875 372415 118.563 7.532 8.877 2480580 118.565 4.504 8.772 2199319 118.565 1.033 8.879 1137226 118.569 3.016 8.772 1848788 118.569 2.346 8.773 1148900 118.578 7.077 8.770 759172 118.582 2.108 8.774 522869 118.584 4.188 8.772 1742849 118.588 3.981 8.772 2744156 118.589 7.984 8.772 999209 118.592 1.019 8.771 221371 118.594 2.632 8.771 1188702 118.606 8.128 8.769 272798 118.627 7.721 8.770 213431 118.637 8.427 8.769 469063 118.796 6.798 7.998 322489 118.863 2.378 9.478 1842056 118.864 3.713 9.477 920537 118.867 9.472 9.477 30643078 118.868 8.942 9.477 1295493 118.868 2.097 9.477 4497878 118.869 4.210 9.477 2395651 118.870 3.904 9.477 1963660 118.876 1.010 7.997 632434 118.883 4.934 9.479 209408 118.883 7.082 7.997 1681084 118.883 7.374 9.477 543020 118.884 4.427 7.995 524241 118.889 7.769 9.476 2442264 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6.786 7.537 394431 124.282 0.636 7.539 971943 124.286 7.537 7.540 14266322 124.288 2.196 7.538 1211697 124.288 8.872 7.540 1768586 124.289 3.965 7.540 1563527 124.295 0.886 7.539 2163068 124.302 1.470 7.539 1994259 124.305 8.417 7.540 2030578 124.307 7.989 7.535 159500 124.331 3.509 7.535 425644 124.345 2.766 7.536 357197 124.649 3.055 7.267 198459 125.113 1.835 8.569 679754 125.114 2.023 8.569 2146208 125.117 4.185 8.569 7161783 125.118 2.383 8.569 994354 125.119 4.395 8.567 1721260 125.185 3.811 8.565 355591 125.197 8.223 8.567 2105710 125.277 1.434 8.570 242969 125.280 2.467 8.560 164187 125.381 4.634 8.327 2443207 125.395 3.186 8.327 1060321 125.423 4.465 8.324 668883 125.462 7.301 8.324 343783 125.492 7.977 8.325 1031449 125.548 1.982 6.696 647660 125.552 3.730 6.696 1048420 125.556 3.192 6.695 695033 125.557 2.462 6.695 425989 125.559 1.574 6.695 1334508 125.568 7.260 6.698 646967 125.571 2.948 6.697 832312 125.587 1.001 6.691 447001 125.595 7.627 6.697 218025 125.617 7.423 8.782 564902 125.617 0.766 8.784 553556 125.619 0.757 6.696 237420 125.629 3.948 8.782 2970930 125.631 1.303 8.782 822313 125.633 3.630 8.782 1727323 125.635 2.075 8.782 1003514 125.637 0.919 8.781 714888 125.638 2.844 8.777 167079 125.638 8.775 8.782 13209863 125.642 6.937 8.783 416214 125.642 8.172 8.782 1481588 125.643 2.549 8.784 189909 125.644 4.192 8.782 462246 125.657 8.418 8.780 424305 125.668 7.069 8.779 234028 ; save_ save_c13_noesy_aliph _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H HC stop_ _Sample_label $sample_NC _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 31.093 0.832 3.905 941200 31.093 0.920 2.281 1249962 31.093 8.148 4.106 420232 31.093 7.840 4.109 259442 31.093 1.475 3.932 2239500 31.093 1.937 3.932 519264 31.093 8.728 3.896 440597 31.093 1.349 3.903 1506607 31.093 0.751 2.281 642707 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