data_15203 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Clostridium Perfringens Protein CPE0013. Northeast Structural Genomics Target CpR31. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Ramelot Theresa A. . 3 Anklin Clemens . . 4 Wang Huang . . 5 Nwosu Chioma . . 6 Cunningham Kellie . . 7 Ma Li-Chung . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Michael C . 11 Swapna Gurla "V T" . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Kennedy Michael A. . stop_ _BMRB_accession_number 15203 _BMRB_flat_file_name bmr15203.str _Entry_type new _Submission_date 2007-04-04 _Accession_date 2007-04-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 569 "13C chemical shifts" 347 "15N chemical shifts" 80 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title "NMR structure of Clostridium perfringens protein CPE0013." _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Keyang . . 2 Ramelot Theresa A. . 3 Wang Huang . . 4 Nwosu Chioma . . 5 Montelione Gaetano T. . 6 Kennedy Michael A. . stop_ _Journal_abbreviation ? _Journal_name_full ? _Journal_volume ? _Journal_issue ? _Journal_ASTM ? _Journal_ISSN ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "CPE0013 monomer" loop_ _Mol_system_component_name _Mol_label CPE0013 $entity stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9683.400 _Mol_thiol_state "all free" _Residue_count 85 _Mol_residue_sequence ; MHKDIFTSVVRVRGSKKYNV VPVKSNKPVEISKWIDFSNV LSRLYVGVPTKSGNVVCKNI MNTGVDIICTKNLPKDSLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 LYS 4 ASP 5 ILE 6 PHE 7 THR 8 SER 9 VAL 10 VAL 11 ARG 12 VAL 13 ARG 14 GLY 15 SER 16 LYS 17 LYS 18 TYR 19 ASN 20 VAL 21 VAL 22 PRO 23 VAL 24 LYS 25 SER 26 ASN 27 LYS 28 PRO 29 VAL 30 GLU 31 ILE 32 SER 33 LYS 34 TRP 35 ILE 36 ASP 37 PHE 38 SER 39 ASN 40 VAL 41 LEU 42 SER 43 ARG 44 LEU 45 TYR 46 VAL 47 GLY 48 VAL 49 PRO 50 THR 51 LYS 52 SER 53 GLY 54 ASN 55 VAL 56 VAL 57 CYS 58 LYS 59 ASN 60 ILE 61 MET 62 ASN 63 THR 64 GLY 65 VAL 66 ASP 67 ILE 68 ILE 69 CYS 70 THR 71 LYS 72 ASN 73 LEU 74 PRO 75 LYS 76 ASP 77 SER 78 LEU 79 GLU 80 HIS 81 HIS 82 HIS 83 HIS 84 HIS 85 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity "Clostridium perfringens" 1502 Bacteria ? Clostridium perfringens stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity "recombinant technology" ? Escherichia coli ? pET21 stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 13C; U-100% 15N]" MES 20 mM "natural abundance" NaCl 100 mM "natural abundance" DTT 10 mM "natural abundance" CaCl2 5 mM "natural abundance" NaN3 0.02 % "natural abundance" D2O 5 % "natural abundance" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-100% 13C; U-100% 15N]" MES 20 mM "natural abundance" NaCl 100 mM "natural abundance" DTT 10 mM "natural abundance" CaCl2 5 mM "natural abundance" NaN3 0.02 % "natural abundance" stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM "[U-5% 13C; U-100% 15N]" MES 20 mM "natural abundance" NaCl 100 mM "natural abundance" DTT 10 mM "natural abundance" CaCl2 5 mM "natural abundance" NaN3 0.02 % "natural abundance" D2O 5 % "natural abundance" stop_ save_ save_CNS _Saveframe_category software _Name CNS loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task refinement stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure loop_ _Vendor _Address _Electronic_address "Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione" ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "peak picking" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Vendor _Address _Electronic_address "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? stop_ loop_ _Task processing stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCA" _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CO)CA" _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_2 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 6.5 0.2 pH pressure 1 1 atm "ionic strength" 100 1 mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 "methyl protons" ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $NMRPipe $SPARKY stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CPE0013 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 HIS HA H 4.64 0.02 1 2 2 2 HIS HB2 H 3.02 0.02 2 3 2 2 HIS HB3 H 3.05 0.02 2 4 2 2 HIS C C 173.6 0.2 1 5 2 2 HIS CA C 56.5 0.2 1 6 2 2 HIS CB C 31.0 0.2 1 7 3 3 LYS H H 8.16 0.02 1 8 3 3 LYS HA H 4.66 0.02 1 9 3 3 LYS HB2 H 1.28 0.02 2 10 3 3 LYS HB3 H 1.52 0.02 2 11 3 3 LYS HG2 H 0.98 0.02 1 12 3 3 LYS HG3 H 0.98 0.02 1 13 3 3 LYS HD2 H 1.34 0.02 1 14 3 3 LYS HD3 H 1.34 0.02 1 15 3 3 LYS HE2 H 2.88 0.02 1 16 3 3 LYS HE3 H 2.88 0.02 1 17 3 3 LYS C C 174.4 0.2 1 18 3 3 LYS CA C 54.8 0.2 1 19 3 3 LYS CB C 35.8 0.2 1 20 3 3 LYS CG C 24.9 0.2 1 21 3 3 LYS CD C 29.0 0.2 1 22 3 3 LYS CE C 42.0 0.2 1 23 3 3 LYS N N 121.9 0.2 1 24 4 4 ASP H H 8.47 0.02 1 25 4 4 ASP HA H 4.90 0.02 1 26 4 4 ASP HB2 H 2.70 0.02 2 27 4 4 ASP HB3 H 2.86 0.02 2 28 4 4 ASP C C 176.9 0.2 1 29 4 4 ASP CA C 52.7 0.2 1 30 4 4 ASP CB C 44.1 0.2 1 31 4 4 ASP N N 117.9 0.2 1 32 5 5 ILE H H 9.57 0.02 1 33 5 5 ILE HA H 3.64 0.02 1 34 5 5 ILE HB H 1.92 0.02 1 35 5 5 ILE HG12 H 1.36 0.02 2 36 5 5 ILE HG13 H 1.46 0.02 2 37 5 5 ILE HG2 H 0.88 0.02 1 38 5 5 ILE HD1 H 0.54 0.02 1 39 5 5 ILE C C 174.8 0.2 1 40 5 5 ILE CA C 60.9 0.2 1 41 5 5 ILE CB C 37.0 0.2 1 42 5 5 ILE CG1 C 26.9 0.2 1 43 5 5 ILE CG2 C 17.2 0.2 1 44 5 5 ILE CD1 C 9.6 0.2 1 45 5 5 ILE N N 124.4 0.2 1 46 6 6 PHE H H 7.79 0.02 1 47 6 6 PHE HA H 3.16 0.02 1 48 6 6 PHE HB2 H 2.20 0.02 2 49 6 6 PHE HB3 H 2.30 0.02 2 50 6 6 PHE HD1 H 6.20 0.02 1 51 6 6 PHE HD2 H 6.20 0.02 1 52 6 6 PHE HE1 H 6.99 0.02 1 53 6 6 PHE HE2 H 6.99 0.02 1 54 6 6 PHE C C 173.5 0.2 1 55 6 6 PHE CA C 56.9 0.2 1 56 6 6 PHE CB C 40.1 0.2 1 57 6 6 PHE CD1 C 131.0 0.02 1 58 6 6 PHE CD2 C 131.0 0.02 1 59 6 6 PHE CE1 C 131.0 0.02 1 60 6 6 PHE CE2 C 131.0 0.02 1 61 6 6 PHE N N 130.2 0.2 1 62 7 7 THR H H 6.79 0.02 1 63 7 7 THR HA H 4.53 0.02 1 64 7 7 THR HB H 3.92 0.02 1 65 7 7 THR HG2 H 1.00 0.02 1 66 7 7 THR C C 172.3 0.2 1 67 7 7 THR CA C 59.2 0.2 1 68 7 7 THR CB C 71.0 0.2 1 69 7 7 THR CG2 C 21.7 0.2 1 70 7 7 THR N N 117.9 0.2 1 71 8 8 SER H H 7.60 0.02 1 72 8 8 SER HA H 4.18 0.02 1 73 8 8 SER HB2 H 2.81 0.02 2 74 8 8 SER HB3 H 3.44 0.02 2 75 8 8 SER C C 175.3 0.2 1 76 8 8 SER CA C 55.8 0.2 1 77 8 8 SER CB C 64.0 0.2 1 78 8 8 SER N N 113.4 0.2 1 79 9 9 VAL H H 8.88 0.02 1 80 9 9 VAL HA H 5.22 0.02 1 81 9 9 VAL HB H 1.79 0.02 1 82 9 9 VAL HG1 H 0.71 0.02 2 83 9 9 VAL HG2 H 0.71 0.02 2 84 9 9 VAL C C 174.0 0.2 1 85 9 9 VAL CA C 59.1 0.2 1 86 9 9 VAL CB C 36.5 0.2 1 87 9 9 VAL CG1 C 21.5 0.02 2 88 9 9 VAL CG2 C 17.7 0.02 2 89 9 9 VAL N N 114.7 0.2 1 90 10 10 VAL H H 8.51 0.02 1 91 10 10 VAL HA H 4.47 0.02 1 92 10 10 VAL HB H 1.72 0.02 1 93 10 10 VAL HG1 H 0.85 0.02 2 94 10 10 VAL HG2 H 0.84 0.02 2 95 10 10 VAL C C 173.7 0.2 1 96 10 10 VAL CA C 59.4 0.2 1 97 10 10 VAL CB C 36.0 0.2 1 98 10 10 VAL CG1 C 22.0 0.02 2 99 10 10 VAL CG2 C 22.8 0.02 2 100 10 10 VAL N N 117.1 0.2 1 101 11 11 ARG H H 8.50 0.02 1 102 11 11 ARG HA H 4.46 0.02 1 103 11 11 ARG HB2 H 1.78 0.02 2 104 11 11 ARG HB3 H 1.84 0.02 2 105 11 11 ARG HG2 H 1.63 0.02 1 106 11 11 ARG HG3 H 1.63 0.02 1 107 11 11 ARG HD2 H 3.18 0.02 2 108 11 11 ARG HD3 H 3.25 0.02 2 109 11 11 ARG C C 174.5 0.2 1 110 11 11 ARG CA C 57.4 0.2 1 111 11 11 ARG CB C 31.0 0.2 1 112 11 11 ARG CG C 27.7 0.2 1 113 11 11 ARG CD C 43.4 0.2 1 114 11 11 ARG N N 124.8 0.2 1 115 12 12 VAL H H 7.65 0.02 1 116 12 12 VAL HA H 4.97 0.02 1 117 12 12 VAL HB H 1.38 0.02 1 118 12 12 VAL HG1 H 0.69 0.02 2 119 12 12 VAL HG2 H 0.54 0.02 2 120 12 12 VAL C C 176.7 0.2 1 121 12 12 VAL CA C 59.4 0.2 1 122 12 12 VAL CB C 34.4 0.2 1 123 12 12 VAL CG1 C 22.4 0.02 2 124 12 12 VAL CG2 C 21.8 0.02 2 125 12 12 VAL N N 120.9 0.2 1 126 13 13 ARG H H 9.02 0.02 1 127 13 13 ARG HA H 4.70 0.02 1 128 13 13 ARG HB2 H 1.44 0.02 2 129 13 13 ARG HB3 H 1.61 0.02 2 130 13 13 ARG HG2 H 1.31 0.02 1 131 13 13 ARG HG3 H 1.31 0.02 1 132 13 13 ARG HD2 H 2.46 0.02 2 133 13 13 ARG HD3 H 2.62 0.02 2 134 13 13 ARG C C 176.0 0.2 1 135 13 13 ARG CA C 54.6 0.2 1 136 13 13 ARG CB C 32.9 0.2 1 137 13 13 ARG CG C 27.1 0.2 1 138 13 13 ARG CD C 43.1 0.2 1 139 13 13 ARG N N 127.5 0.2 1 140 14 14 GLY H H 8.64 0.02 1 141 14 14 GLY HA2 H 3.68 0.02 2 142 14 14 GLY HA3 H 4.19 0.02 2 143 14 14 GLY C C 173.7 0.2 1 144 14 14 GLY CA C 45.6 0.2 1 145 14 14 GLY N N 108.8 0.2 1 146 15 15 SER H H 8.22 0.02 1 147 15 15 SER HA H 5.02 0.02 1 148 15 15 SER HB2 H 3.71 0.02 2 149 15 15 SER HB3 H 4.10 0.02 2 150 15 15 SER C C 175.4 0.2 1 151 15 15 SER CA C 55.3 0.2 1 152 15 15 SER CB C 64.9 0.2 1 153 15 15 SER N N 113.2 0.2 1 154 16 16 LYS H H 9.93 0.02 1 155 16 16 LYS HA H 4.19 0.02 1 156 16 16 LYS HB2 H 1.66 0.02 2 157 16 16 LYS HB3 H 1.78 0.02 2 158 16 16 LYS HG2 H 1.40 0.02 1 159 16 16 LYS HG3 H 1.40 0.02 1 160 16 16 LYS HD2 H 1.60 0.02 1 161 16 16 LYS HD3 H 1.60 0.02 1 162 16 16 LYS HE2 H 2.92 0.02 1 163 16 16 LYS HE3 H 2.92 0.02 1 164 16 16 LYS C C 176.5 0.2 1 165 16 16 LYS CA C 57.3 0.2 1 166 16 16 LYS CB C 32.3 0.2 1 167 16 16 LYS CG C 25.1 0.2 1 168 16 16 LYS CD C 28.9 0.2 1 169 16 16 LYS CE C 42.0 0.2 1 170 16 16 LYS N N 129.2 0.2 1 171 17 17 LYS H H 7.96 0.02 1 172 17 17 LYS HA H 4.03 0.02 1 173 17 17 LYS HB2 H 1.03 0.02 2 174 17 17 LYS HB3 H 1.20 0.02 2 175 17 17 LYS HG2 H 0.70 0.02 2 176 17 17 LYS HG3 H 0.95 0.02 2 177 17 17 LYS HD2 H 1.42 0.02 1 178 17 17 LYS HD3 H 1.42 0.02 1 179 17 17 LYS HE2 H 2.81 0.02 1 180 17 17 LYS HE3 H 2.81 0.02 1 181 17 17 LYS C C 175.6 0.2 1 182 17 17 LYS CA C 56.9 0.2 1 183 17 17 LYS CB C 34.7 0.2 1 184 17 17 LYS CG C 24.8 0.2 1 185 17 17 LYS CD C 28.9 0.2 1 186 17 17 LYS CE C 42.0 0.2 1 187 17 17 LYS N N 118.5 0.2 1 188 18 18 TYR H H 7.78 0.02 1 189 18 18 TYR HA H 4.76 0.02 1 190 18 18 TYR HB2 H 2.48 0.02 2 191 18 18 TYR HB3 H 3.00 0.02 2 192 18 18 TYR HD1 H 7.15 0.02 1 193 18 18 TYR HD2 H 7.15 0.02 1 194 18 18 TYR HE1 H 6.79 0.02 1 195 18 18 TYR HE2 H 6.79 0.02 1 196 18 18 TYR C C 174.0 0.2 1 197 18 18 TYR CA C 56.8 0.2 1 198 18 18 TYR CB C 41.1 0.2 1 199 18 18 TYR CD1 C 134.3 0.02 1 200 18 18 TYR CD2 C 134.3 0.02 1 201 18 18 TYR CE1 C 118.4 0.02 1 202 18 18 TYR CE2 C 118.4 0.02 1 203 18 18 TYR N N 117.1 0.2 1 204 19 19 ASN H H 8.89 0.02 1 205 19 19 ASN HA H 4.96 0.02 1 206 19 19 ASN HB2 H 2.85 0.02 1 207 19 19 ASN HB3 H 2.85 0.02 1 208 19 19 ASN HD21 H 6.85 0.02 2 209 19 19 ASN HD22 H 7.53 0.02 2 210 19 19 ASN C C 176.1 0.2 1 211 19 19 ASN CA C 53.6 0.2 1 212 19 19 ASN CB C 40.3 0.2 1 213 19 19 ASN N N 116.6 0.2 1 214 19 19 ASN ND2 N 112.8 0.2 1 215 20 20 VAL H H 7.73 0.02 1 216 20 20 VAL HA H 5.25 0.02 1 217 20 20 VAL HB H 1.84 0.02 1 218 20 20 VAL HG1 H 0.82 0.02 2 219 20 20 VAL HG2 H 0.69 0.02 2 220 20 20 VAL C C 173.8 0.2 1 221 20 20 VAL CA C 59.4 0.2 1 222 20 20 VAL CB C 37.6 0.2 1 223 20 20 VAL CG1 C 22.2 0.02 2 224 20 20 VAL CG2 C 17.8 0.02 2 225 20 20 VAL N N 113.9 0.2 1 226 21 21 VAL H H 8.89 0.02 1 227 21 21 VAL HA H 4.84 0.02 1 228 21 21 VAL HB H 1.75 0.02 1 229 21 21 VAL HG1 H 0.69 0.02 2 230 21 21 VAL HG2 H 0.97 0.02 2 231 21 21 VAL CA C 56.8 0.2 1 232 21 21 VAL CB C 36.0 0.2 1 233 21 21 VAL CG1 C 20.0 0.02 2 234 21 21 VAL CG2 C 23.2 0.02 2 235 21 21 VAL N N 118.5 0.2 1 236 22 22 PRO HA H 4.94 0.02 1 237 22 22 PRO HB2 H 1.97 0.02 2 238 22 22 PRO HB3 H 2.12 0.02 2 239 22 22 PRO HG2 H 1.72 0.02 2 240 22 22 PRO HG3 H 1.90 0.02 2 241 22 22 PRO HD2 H 3.40 0.02 2 242 22 22 PRO HD3 H 3.65 0.02 2 243 22 22 PRO C C 175.6 0.2 1 244 22 22 PRO CA C 62.7 0.2 1 245 22 22 PRO CB C 31.8 0.2 1 246 22 22 PRO CG C 27.8 0.2 1 247 22 22 PRO CD C 51.9 0.2 1 248 23 23 VAL H H 8.06 0.02 1 249 23 23 VAL HA H 5.39 0.02 1 250 23 23 VAL HB H 1.85 0.02 1 251 23 23 VAL HG1 H 0.71 0.02 2 252 23 23 VAL HG2 H 0.24 0.02 2 253 23 23 VAL C C 175.4 0.2 1 254 23 23 VAL CA C 57.8 0.2 1 255 23 23 VAL CB C 36.3 0.2 1 256 23 23 VAL CG1 C 22.4 0.02 2 257 23 23 VAL CG2 C 18.5 0.02 2 258 23 23 VAL N N 110.9 0.2 1 259 24 24 LYS H H 8.96 0.02 1 260 24 24 LYS HA H 5.60 0.02 1 261 24 24 LYS HB2 H 1.64 0.02 2 262 24 24 LYS HB3 H 1.74 0.02 2 263 24 24 LYS HG2 H 0.97 0.02 2 264 24 24 LYS HG3 H 1.05 0.02 2 265 24 24 LYS HD2 H 1.47 0.02 1 266 24 24 LYS HD3 H 1.47 0.02 1 267 24 24 LYS HE2 H 2.74 0.02 2 268 24 24 LYS HE3 H 2.82 0.02 2 269 24 24 LYS C C 175.6 0.2 1 270 24 24 LYS CA C 54.2 0.2 1 271 24 24 LYS CB C 37.0 0.2 1 272 24 24 LYS CG C 23.4 0.2 1 273 24 24 LYS CD C 29.8 0.2 1 274 24 24 LYS CE C 42.2 0.2 1 275 24 24 LYS N N 117.9 0.2 1 276 25 25 SER H H 8.95 0.02 1 277 25 25 SER HA H 5.19 0.02 1 278 25 25 SER HB2 H 3.85 0.02 2 279 25 25 SER HB3 H 4.46 0.02 2 280 25 25 SER C C 173.8 0.2 1 281 25 25 SER CA C 57.7 0.2 1 282 25 25 SER CB C 65.1 0.2 1 283 25 25 SER N N 114.6 0.2 1 284 26 26 ASN H H 9.02 0.02 1 285 26 26 ASN HA H 4.37 0.02 1 286 26 26 ASN HB2 H 2.49 0.02 2 287 26 26 ASN HB3 H 3.26 0.02 2 288 26 26 ASN HD21 H 7.47 0.02 2 289 26 26 ASN HD22 H 7.58 0.02 2 290 26 26 ASN C C 173.5 0.2 1 291 26 26 ASN CA C 53.7 0.2 1 292 26 26 ASN CB C 37.1 0.2 1 293 26 26 ASN N N 118.3 0.2 1 294 26 26 ASN ND2 N 112.9 0.2 1 295 27 27 LYS H H 7.40 0.02 1 296 27 27 LYS HA H 4.78 0.02 1 297 27 27 LYS HB2 H 1.59 0.02 2 298 27 27 LYS HB3 H 1.95 0.02 2 299 27 27 LYS HG2 H 1.36 0.02 2 300 27 27 LYS HG3 H 1.44 0.02 2 301 27 27 LYS HD2 H 1.66 0.02 1 302 27 27 LYS HD3 H 1.66 0.02 1 303 27 27 LYS HE2 H 2.95 0.02 1 304 27 27 LYS HE3 H 2.95 0.02 1 305 27 27 LYS CA C 53.5 0.2 1 306 27 27 LYS CB C 34.1 0.2 1 307 27 27 LYS CG C 23.7 0.2 1 308 27 27 LYS CD C 29.3 0.2 1 309 27 27 LYS CE C 42.3 0.2 1 310 27 27 LYS N N 116.6 0.2 1 311 28 28 PRO HA H 4.04 0.02 1 312 28 28 PRO HB2 H 1.60 0.02 2 313 28 28 PRO HB3 H 1.92 0.02 2 314 28 28 PRO HG2 H 1.87 0.02 2 315 28 28 PRO HG3 H 2.06 0.02 2 316 28 28 PRO HD2 H 3.59 0.02 2 317 28 28 PRO HD3 H 3.81 0.02 2 318 28 28 PRO C C 174.5 0.2 1 319 28 28 PRO CA C 63.2 0.2 1 320 28 28 PRO CB C 32.5 0.2 1 321 28 28 PRO CG C 27.9 0.2 1 322 28 28 PRO CD C 50.8 0.2 1 323 29 29 VAL H H 8.86 0.02 1 324 29 29 VAL HA H 4.42 0.02 1 325 29 29 VAL HB H 2.08 0.02 1 326 29 29 VAL HG1 H 1.03 0.02 2 327 29 29 VAL HG2 H 1.18 0.02 2 328 29 29 VAL C C 174.8 0.2 1 329 29 29 VAL CA C 60.3 0.2 1 330 29 29 VAL CB C 36.4 0.2 1 331 29 29 VAL CG1 C 21.4 0.02 2 332 29 29 VAL CG2 C 21.7 0.02 2 333 29 29 VAL N N 119.8 0.2 1 334 30 30 GLU H H 9.55 0.02 1 335 30 30 GLU HA H 4.26 0.02 1 336 30 30 GLU HB2 H 1.85 0.02 2 337 30 30 GLU HB3 H 1.99 0.02 2 338 30 30 GLU HG2 H 2.25 0.02 2 339 30 30 GLU HG3 H 2.35 0.02 2 340 30 30 GLU C C 177.8 0.2 1 341 30 30 GLU CA C 58.0 0.2 1 342 30 30 GLU CB C 29.7 0.2 1 343 30 30 GLU CG C 37.2 0.2 1 344 30 30 GLU N N 128.9 0.2 1 345 31 31 ILE H H 7.91 0.02 1 346 31 31 ILE HA H 2.12 0.02 1 347 31 31 ILE HB H 1.09 0.02 1 348 31 31 ILE HG12 H 0.57 0.02 2 349 31 31 ILE HG13 H 0.74 0.02 2 350 31 31 ILE HG2 H 0.22 0.02 1 351 31 31 ILE HD1 H 0.35 0.02 1 352 31 31 ILE C C 178.0 0.2 1 353 31 31 ILE CA C 63.5 0.2 1 354 31 31 ILE CB C 37.2 0.2 1 355 31 31 ILE CG1 C 27.7 0.2 1 356 31 31 ILE CG2 C 17.4 0.2 1 357 31 31 ILE CD1 C 13.4 0.2 1 358 31 31 ILE N N 122.5 0.2 1 359 32 32 SER H H 7.94 0.02 1 360 32 32 SER HA H 4.07 0.02 1 361 32 32 SER HB2 H 3.82 0.02 2 362 32 32 SER HB3 H 3.93 0.02 2 363 32 32 SER C C 175.8 0.2 1 364 32 32 SER CA C 60.2 0.2 1 365 32 32 SER CB C 62.1 0.2 1 366 32 32 SER N N 115.3 0.2 1 367 33 33 LYS H H 7.64 0.02 1 368 33 33 LYS HA H 4.40 0.02 1 369 33 33 LYS HB2 H 1.35 0.02 2 370 33 33 LYS HB3 H 1.42 0.02 2 371 33 33 LYS HG2 H 1.33 0.02 1 372 33 33 LYS HG3 H 1.33 0.02 1 373 33 33 LYS HD2 H 1.63 0.02 1 374 33 33 LYS HD3 H 1.63 0.02 1 375 33 33 LYS HE2 H 2.93 0.02 1 376 33 33 LYS HE3 H 2.93 0.02 1 377 33 33 LYS C C 176.6 0.2 1 378 33 33 LYS CA C 56.2 0.2 1 379 33 33 LYS CB C 32.7 0.2 1 380 33 33 LYS CG C 25.7 0.2 1 381 33 33 LYS CD C 28.9 0.2 1 382 33 33 LYS CE C 42.4 0.2 1 383 33 33 LYS N N 119.8 0.2 1 384 34 34 TRP H H 7.86 0.02 1 385 34 34 TRP HA H 3.87 0.02 1 386 34 34 TRP HB2 H 3.43 0.02 2 387 34 34 TRP HB3 H 3.52 0.02 2 388 34 34 TRP C C 178.6 0.2 1 389 34 34 TRP CA C 60.2 0.2 1 390 34 34 TRP CB C 28.5 0.2 1 391 34 34 TRP N N 120.0 0.2 1 392 35 35 ILE H H 8.20 0.02 1 393 35 35 ILE HA H 3.99 0.02 1 394 35 35 ILE HB H 1.93 0.02 1 395 35 35 ILE HG12 H 1.28 0.02 2 396 35 35 ILE HG13 H 1.60 0.02 2 397 35 35 ILE HG2 H 0.92 0.02 1 398 35 35 ILE HD1 H 0.90 0.02 1 399 35 35 ILE C C 177.9 0.2 1 400 35 35 ILE CA C 64.3 0.2 1 401 35 35 ILE CB C 37.2 0.2 1 402 35 35 ILE CG1 C 29.0 0.2 1 403 35 35 ILE CG2 C 17.2 0.2 1 404 35 35 ILE CD1 C 13.0 0.2 1 405 35 35 ILE N N 119.5 0.2 1 406 36 36 ASP H H 7.68 0.02 1 407 36 36 ASP HA H 4.49 0.02 1 408 36 36 ASP HB2 H 2.73 0.02 1 409 36 36 ASP HB3 H 2.73 0.02 1 410 36 36 ASP C C 179.2 0.2 1 411 36 36 ASP CA C 57.5 0.2 1 412 36 36 ASP CB C 40.4 0.2 1 413 36 36 ASP N N 122.0 0.2 1 414 37 37 PHE H H 8.45 0.02 1 415 37 37 PHE HA H 4.08 0.02 1 416 37 37 PHE HB2 H 2.02 0.02 2 417 37 37 PHE HB3 H 2.82 0.02 2 418 37 37 PHE HD1 H 6.33 0.02 1 419 37 37 PHE HD2 H 6.33 0.02 1 420 37 37 PHE HE1 H 6.96 0.02 1 421 37 37 PHE HE2 H 6.96 0.02 1 422 37 37 PHE HZ H 7.07 0.02 1 423 37 37 PHE C C 178.3 0.2 1 424 37 37 PHE CA C 58.6 0.2 1 425 37 37 PHE CB C 37.0 0.2 1 426 37 37 PHE CD1 C 129.2 0.02 1 427 37 37 PHE CD2 C 129.2 0.02 1 428 37 37 PHE CE1 C 130.9 0.02 1 429 37 37 PHE CE2 C 130.9 0.02 1 430 37 37 PHE CZ C 129.2 0.2 1 431 37 37 PHE N N 119.8 0.2 1 432 38 38 SER H H 8.58 0.02 1 433 38 38 SER HA H 4.25 0.02 1 434 38 38 SER HB2 H 4.13 0.02 2 435 38 38 SER HB3 H 4.25 0.02 2 436 38 38 SER C C 176.8 0.2 1 437 38 38 SER CA C 62.7 0.2 1 438 38 38 SER CB C 62.7 0.2 1 439 38 38 SER N N 115.8 0.2 1 440 39 39 ASN H H 8.19 0.02 1 441 39 39 ASN HA H 4.54 0.02 1 442 39 39 ASN HB2 H 2.93 0.02 2 443 39 39 ASN HB3 H 3.09 0.02 2 444 39 39 ASN HD21 H 6.93 0.02 2 445 39 39 ASN HD22 H 7.86 0.02 2 446 39 39 ASN C C 178.5 0.2 1 447 39 39 ASN CA C 56.2 0.2 1 448 39 39 ASN CB C 37.9 0.2 1 449 39 39 ASN N N 121.3 0.2 1 450 39 39 ASN ND2 N 113.0 0.2 1 451 40 40 VAL H H 7.84 0.02 1 452 40 40 VAL HA H 3.65 0.02 1 453 40 40 VAL HB H 2.18 0.02 1 454 40 40 VAL HG1 H 0.85 0.02 2 455 40 40 VAL HG2 H 1.07 0.02 2 456 40 40 VAL C C 179.0 0.2 1 457 40 40 VAL CA C 66.6 0.2 1 458 40 40 VAL CB C 32.1 0.2 1 459 40 40 VAL CG1 C 21.1 0.02 2 460 40 40 VAL CG2 C 22.7 0.02 2 461 40 40 VAL N N 121.8 0.2 1 462 41 41 LEU H H 8.21 0.02 1 463 41 41 LEU HA H 3.84 0.02 1 464 41 41 LEU HB2 H 1.60 0.02 2 465 41 41 LEU HB3 H 1.95 0.02 2 466 41 41 LEU HG H 1.79 0.02 1 467 41 41 LEU HD1 H 0.83 0.02 2 468 41 41 LEU HD2 H 0.68 0.02 2 469 41 41 LEU C C 178.8 0.2 1 470 41 41 LEU CA C 57.4 0.2 1 471 41 41 LEU CB C 41.2 0.2 1 472 41 41 LEU CG C 27.0 0.2 1 473 41 41 LEU CD1 C 26.7 0.02 2 474 41 41 LEU CD2 C 23.4 0.02 2 475 41 41 LEU N N 117.7 0.2 1 476 42 42 SER H H 7.98 0.02 1 477 42 42 SER HA H 4.26 0.02 1 478 42 42 SER HB2 H 4.05 0.02 2 479 42 42 SER HB3 H 4.15 0.02 2 480 42 42 SER C C 174.9 0.2 1 481 42 42 SER CA C 61.2 0.2 1 482 42 42 SER CB C 63.1 0.2 1 483 42 42 SER N N 113.2 0.2 1 484 43 43 ARG H H 7.10 0.02 1 485 43 43 ARG HA H 4.50 0.02 1 486 43 43 ARG HB2 H 1.76 0.02 2 487 43 43 ARG HB3 H 2.13 0.02 2 488 43 43 ARG HG2 H 1.66 0.02 1 489 43 43 ARG HG3 H 1.66 0.02 1 490 43 43 ARG HD2 H 3.22 0.02 1 491 43 43 ARG HD3 H 3.22 0.02 1 492 43 43 ARG C C 175.8 0.2 1 493 43 43 ARG CA C 55.6 0.2 1 494 43 43 ARG CB C 30.8 0.2 1 495 43 43 ARG CG C 27.6 0.2 1 496 43 43 ARG CD C 43.4 0.2 1 497 43 43 ARG N N 118.4 0.2 1 498 44 44 LEU H H 7.61 0.02 1 499 44 44 LEU HA H 4.59 0.02 1 500 44 44 LEU HB2 H 1.42 0.02 2 501 44 44 LEU HB3 H 1.71 0.02 2 502 44 44 LEU HG H 1.80 0.02 1 503 44 44 LEU HD1 H 0.77 0.02 2 504 44 44 LEU HD2 H 0.77 0.02 2 505 44 44 LEU C C 175.3 0.2 1 506 44 44 LEU CA C 53.9 0.2 1 507 44 44 LEU CB C 44.1 0.2 1 508 44 44 LEU CG C 26.5 0.2 1 509 44 44 LEU CD1 C 25.5 0.02 2 510 44 44 LEU CD2 C 22.9 0.02 2 511 44 44 LEU N N 120.4 0.2 1 512 45 45 TYR H H 7.63 0.02 1 513 45 45 TYR HA H 5.18 0.02 1 514 45 45 TYR HB2 H 2.61 0.02 2 515 45 45 TYR HB3 H 2.76 0.02 2 516 45 45 TYR HD1 H 6.74 0.02 1 517 45 45 TYR HD2 H 6.74 0.02 1 518 45 45 TYR HE1 H 6.69 0.02 1 519 45 45 TYR HE2 H 6.69 0.02 1 520 45 45 TYR C C 174.6 0.2 1 521 45 45 TYR CA C 56.3 0.2 1 522 45 45 TYR CB C 41.4 0.2 1 523 45 45 TYR CD1 C 133.3 0.02 1 524 45 45 TYR CD2 C 133.3 0.02 1 525 45 45 TYR CE1 C 117.9 0.02 1 526 45 45 TYR CE2 C 117.9 0.02 1 527 45 45 TYR N N 115.3 0.2 1 528 46 46 VAL H H 8.77 0.02 1 529 46 46 VAL HA H 4.54 0.02 1 530 46 46 VAL HB H 2.16 0.02 1 531 46 46 VAL HG1 H 0.84 0.02 2 532 46 46 VAL HG2 H 0.72 0.02 2 533 46 46 VAL C C 174.6 0.2 1 534 46 46 VAL CA C 59.6 0.2 1 535 46 46 VAL CB C 34.7 0.2 1 536 46 46 VAL CG1 C 22.1 0.02 2 537 46 46 VAL CG2 C 20.4 0.02 2 538 46 46 VAL N N 115.4 0.2 1 539 47 47 GLY H H 8.28 0.02 1 540 47 47 GLY HA2 H 3.61 0.02 2 541 47 47 GLY HA3 H 4.97 0.02 2 542 47 47 GLY C C 173.1 0.2 1 543 47 47 GLY CA C 43.6 0.2 1 544 47 47 GLY N N 109.9 0.2 1 545 48 48 VAL H H 7.63 0.02 1 546 48 48 VAL HA H 4.32 0.02 1 547 48 48 VAL HB H 1.79 0.02 1 548 48 48 VAL HG1 H 0.84 0.02 2 549 48 48 VAL HG2 H 0.98 0.02 2 550 48 48 VAL CA C 58.7 0.2 1 551 48 48 VAL CB C 32.1 0.2 1 552 48 48 VAL CG1 C 23.4 0.02 2 553 48 48 VAL CG2 C 21.6 0.02 2 554 48 48 VAL N N 109.9 0.2 1 555 49 49 PRO HA H 4.80 0.02 1 556 49 49 PRO HB2 H 2.09 0.02 2 557 49 49 PRO HB3 H 2.42 0.02 2 558 49 49 PRO HG2 H 1.95 0.02 2 559 49 49 PRO HG3 H 1.90 0.02 2 560 49 49 PRO HD2 H 3.34 0.02 2 561 49 49 PRO HD3 H 3.70 0.02 2 562 49 49 PRO C C 176.7 0.2 1 563 49 49 PRO CA C 62.3 0.2 1 564 49 49 PRO CB C 35.4 0.2 1 565 49 49 PRO CG C 24.4 0.2 1 566 49 49 PRO CD C 50.6 0.2 1 567 50 50 THR H H 8.79 0.02 1 568 50 50 THR HA H 4.69 0.02 1 569 50 50 THR HB H 4.41 0.02 1 570 50 50 THR HG2 H 1.06 0.02 1 571 50 50 THR C C 173.5 0.2 1 572 50 50 THR CA C 60.8 0.2 1 573 50 50 THR CB C 70.8 0.2 1 574 50 50 THR CG2 C 21.7 0.2 1 575 50 50 THR N N 113.5 0.2 1 576 51 51 LYS H H 7.81 0.02 1 577 51 51 LYS HA H 4.89 0.02 1 578 51 51 LYS HB2 H 1.46 0.02 2 579 51 51 LYS HB3 H 1.62 0.02 2 580 51 51 LYS HG2 H 1.28 0.02 1 581 51 51 LYS HG3 H 1.28 0.02 1 582 51 51 LYS HD2 H 1.62 0.02 1 583 51 51 LYS HD3 H 1.62 0.02 1 584 51 51 LYS HE2 H 2.92 0.02 1 585 51 51 LYS HE3 H 2.92 0.02 1 586 51 51 LYS C C 175.9 0.2 1 587 51 51 LYS CA C 54.1 0.2 1 588 51 51 LYS CB C 35.3 0.2 1 589 51 51 LYS CG C 24.6 0.2 1 590 51 51 LYS CD C 29.1 0.2 1 591 51 51 LYS CE C 42.1 0.2 1 592 51 51 LYS N N 122.2 0.2 1 593 52 52 SER H H 8.41 0.02 1 594 52 52 SER HA H 3.63 0.02 1 595 52 52 SER HB2 H 3.34 0.02 2 596 52 52 SER HB3 H 3.57 0.02 2 597 52 52 SER C C 175.8 0.2 1 598 52 52 SER CA C 58.8 0.2 1 599 52 52 SER CB C 62.6 0.2 1 600 52 52 SER N N 118.9 0.2 1 601 53 53 GLY H H 9.07 0.02 1 602 53 53 GLY HA2 H 3.39 0.02 2 603 53 53 GLY HA3 H 4.46 0.02 2 604 53 53 GLY C C 174.1 0.2 1 605 53 53 GLY CA C 44.8 0.2 1 606 53 53 GLY N N 115.6 0.2 1 607 54 54 ASN H H 7.87 0.02 1 608 54 54 ASN HA H 4.57 0.02 1 609 54 54 ASN HB2 H 2.71 0.02 2 610 54 54 ASN HB3 H 2.97 0.02 2 611 54 54 ASN HD21 H 6.97 0.02 2 612 54 54 ASN HD22 H 7.69 0.02 2 613 54 54 ASN C C 175.5 0.2 1 614 54 54 ASN CA C 53.0 0.2 1 615 54 54 ASN CB C 38.6 0.2 1 616 54 54 ASN N N 119.6 0.2 1 617 54 54 ASN ND2 N 110.5 0.2 1 618 55 55 VAL H H 8.77 0.02 1 619 55 55 VAL HA H 3.88 0.02 1 620 55 55 VAL HB H 1.97 0.02 1 621 55 55 VAL HG1 H 0.67 0.02 2 622 55 55 VAL HG2 H 0.93 0.02 2 623 55 55 VAL C C 176.2 0.2 1 624 55 55 VAL CA C 63.7 0.2 1 625 55 55 VAL CB C 31.6 0.2 1 626 55 55 VAL CG1 C 21.6 0.02 2 627 55 55 VAL CG2 C 21.9 0.02 2 628 55 55 VAL N N 123.9 0.2 1 629 56 56 VAL H H 9.05 0.02 1 630 56 56 VAL HA H 3.99 0.02 1 631 56 56 VAL HB H 1.58 0.02 1 632 56 56 VAL HG1 H 0.74 0.02 2 633 56 56 VAL HG2 H 0.74 0.02 2 634 56 56 VAL C C 175.2 0.2 1 635 56 56 VAL CA C 62.7 0.2 1 636 56 56 VAL CB C 32.9 0.2 1 637 56 56 VAL CG1 C 21.4 0.02 1 638 56 56 VAL CG2 C 21.4 0.02 1 639 56 56 VAL N N 127.5 0.2 1 640 57 57 CYS H H 7.25 0.02 1 641 57 57 CYS HA H 4.37 0.02 1 642 57 57 CYS HB2 H 2.28 0.02 1 643 57 57 CYS HB3 H 2.28 0.02 1 644 57 57 CYS C C 171.9 0.2 1 645 57 57 CYS CA C 58.6 0.2 1 646 57 57 CYS CB C 28.6 0.2 1 647 57 57 CYS N N 117.6 0.2 1 648 58 58 LYS H H 8.88 0.02 1 649 58 58 LYS HA H 4.22 0.02 1 650 58 58 LYS HB2 H 1.48 0.02 2 651 58 58 LYS HB3 H 1.71 0.02 2 652 58 58 LYS HG2 H 1.26 0.02 1 653 58 58 LYS HG3 H 1.26 0.02 1 654 58 58 LYS HD2 H 1.59 0.02 2 655 58 58 LYS HD3 H 1.64 0.02 2 656 58 58 LYS HE2 H 2.93 0.02 1 657 58 58 LYS HE3 H 2.93 0.02 1 658 58 58 LYS C C 176.0 0.2 1 659 58 58 LYS CA C 54.4 0.2 1 660 58 58 LYS CB C 33.6 0.2 1 661 58 58 LYS CG C 24.6 0.2 1 662 58 58 LYS CD C 29.0 0.2 1 663 58 58 LYS CE C 42.0 0.2 1 664 58 58 LYS N N 132.0 0.2 1 665 59 59 ASN H H 9.50 0.02 1 666 59 59 ASN HA H 4.04 0.02 1 667 59 59 ASN HB2 H 2.35 0.02 2 668 59 59 ASN HB3 H 3.08 0.02 2 669 59 59 ASN HD21 H 6.88 0.02 2 670 59 59 ASN HD22 H 7.37 0.02 2 671 59 59 ASN C C 176.4 0.2 1 672 59 59 ASN CA C 53.2 0.2 1 673 59 59 ASN CB C 35.9 0.2 1 674 59 59 ASN N N 127.5 0.2 1 675 59 59 ASN ND2 N 109.9 0.2 1 676 60 60 ILE H H 8.05 0.02 1 677 60 60 ILE HA H 3.68 0.02 1 678 60 60 ILE HB H 1.14 0.02 1 679 60 60 ILE HG12 H 1.37 0.02 1 680 60 60 ILE HG13 H 1.37 0.02 1 681 60 60 ILE HG2 H -0.01 0.02 1 682 60 60 ILE HD1 H 0.22 0.02 1 683 60 60 ILE C C 175.7 0.2 1 684 60 60 ILE CA C 61.9 0.2 1 685 60 60 ILE CB C 38.3 0.2 1 686 60 60 ILE CG1 C 29.3 0.2 1 687 60 60 ILE CG2 C 13.9 0.2 1 688 60 60 ILE CD1 C 13.7 0.2 1 689 60 60 ILE N N 120.2 0.2 1 690 61 61 MET H H 9.59 0.02 1 691 61 61 MET HA H 3.92 0.02 1 692 61 61 MET HB2 H 1.96 0.02 2 693 61 61 MET HB3 H 2.57 0.02 2 694 61 61 MET HG2 H 2.41 0.02 2 695 61 61 MET HG3 H 2.45 0.02 2 696 61 61 MET HE H 2.08 0.02 1 697 61 61 MET C C 174.3 0.2 1 698 61 61 MET CA C 57.0 0.2 1 699 61 61 MET CB C 31.3 0.2 1 700 61 61 MET CG C 32.8 0.2 1 701 61 61 MET CE C 16.3 0.2 1 702 61 61 MET N N 124.4 0.2 1 703 62 62 ASN H H 8.25 0.02 1 704 62 62 ASN HA H 4.40 0.02 1 705 62 62 ASN HB2 H 2.63 0.02 2 706 62 62 ASN HB3 H 3.18 0.02 2 707 62 62 ASN HD21 H 6.78 0.02 2 708 62 62 ASN HD22 H 7.48 0.02 2 709 62 62 ASN C C 176.8 0.2 1 710 62 62 ASN CA C 54.4 0.2 1 711 62 62 ASN CB C 37.6 0.2 1 712 62 62 ASN N N 111.9 0.2 1 713 62 62 ASN ND2 N 111.9 0.2 1 714 63 63 THR H H 7.48 0.02 1 715 63 63 THR HA H 4.21 0.02 1 716 63 63 THR HB H 4.51 0.02 1 717 63 63 THR HG2 H 1.45 0.02 1 718 63 63 THR C C 177.1 0.2 1 719 63 63 THR CA C 62.9 0.2 1 720 63 63 THR CB C 72.5 0.2 1 721 63 63 THR CG2 C 21.9 0.2 1 722 63 63 THR N N 105.9 0.2 1 723 64 64 GLY H H 9.11 0.02 1 724 64 64 GLY HA2 H 3.58 0.02 2 725 64 64 GLY HA3 H 4.09 0.02 2 726 64 64 GLY C C 173.2 0.2 1 727 64 64 GLY CA C 45.3 0.2 1 728 64 64 GLY N N 111.5 0.2 1 729 65 65 VAL H H 7.58 0.02 1 730 65 65 VAL HA H 4.06 0.02 1 731 65 65 VAL HB H 2.14 0.02 1 732 65 65 VAL HG1 H 1.03 0.02 2 733 65 65 VAL HG2 H 0.88 0.02 2 734 65 65 VAL C C 172.9 0.2 1 735 65 65 VAL CA C 61.4 0.2 1 736 65 65 VAL CB C 32.9 0.2 1 737 65 65 VAL CG1 C 22.7 0.02 2 738 65 65 VAL CG2 C 22.0 0.02 2 739 65 65 VAL N N 121.6 0.2 1 740 66 66 ASP H H 8.21 0.02 1 741 66 66 ASP HA H 5.32 0.02 1 742 66 66 ASP HB2 H 2.28 0.02 2 743 66 66 ASP HB3 H 2.41 0.02 2 744 66 66 ASP C C 174.8 0.2 1 745 66 66 ASP CA C 51.7 0.2 1 746 66 66 ASP CB C 43.2 0.2 1 747 66 66 ASP N N 123.1 0.2 1 748 67 67 ILE H H 8.54 0.02 1 749 67 67 ILE HA H 4.63 0.02 1 750 67 67 ILE HB H 1.82 0.02 1 751 67 67 ILE HG12 H 0.98 0.02 2 752 67 67 ILE HG13 H 1.31 0.02 2 753 67 67 ILE HG2 H 0.62 0.02 1 754 67 67 ILE HD1 H 0.41 0.02 1 755 67 67 ILE C C 175.6 0.2 1 756 67 67 ILE CA C 56.9 0.2 1 757 67 67 ILE CB C 35.3 0.2 1 758 67 67 ILE CG1 C 26.3 0.2 1 759 67 67 ILE CG2 C 17.2 0.2 1 760 67 67 ILE CD1 C 8.1 0.2 1 761 67 67 ILE N N 119.2 0.2 1 762 68 68 ILE H H 9.42 0.02 1 763 68 68 ILE HA H 4.98 0.02 1 764 68 68 ILE HB H 1.60 0.02 1 765 68 68 ILE HG12 H 1.01 0.02 2 766 68 68 ILE HG13 H 1.28 0.02 2 767 68 68 ILE HG2 H 0.75 0.02 1 768 68 68 ILE HD1 H 0.70 0.02 1 769 68 68 ILE C C 175.0 0.2 1 770 68 68 ILE CA C 58.6 0.2 1 771 68 68 ILE CB C 40.9 0.2 1 772 68 68 ILE CG1 C 26.0 0.2 1 773 68 68 ILE CG2 C 17.7 0.2 1 774 68 68 ILE CD1 C 13.0 0.2 1 775 68 68 ILE N N 125.0 0.2 1 776 69 69 CYS H H 8.87 0.02 1 777 69 69 CYS HA H 4.61 0.02 1 778 69 69 CYS HB2 H 2.79 0.02 2 779 69 69 CYS HB3 H 2.89 0.02 2 780 69 69 CYS C C 176.2 0.2 1 781 69 69 CYS CA C 58.9 0.2 1 782 69 69 CYS CB C 27.1 0.2 1 783 69 69 CYS N N 122.3 0.2 1 784 70 70 THR H H 8.27 0.02 1 785 70 70 THR HA H 4.71 0.02 1 786 70 70 THR HB H 4.45 0.02 1 787 70 70 THR HG2 H 0.94 0.02 1 788 70 70 THR C C 173.6 0.2 1 789 70 70 THR CA C 61.5 0.2 1 790 70 70 THR CB C 68.1 0.2 1 791 70 70 THR CG2 C 21.7 0.2 1 792 70 70 THR N N 116.7 0.2 1 793 71 71 LYS H H 7.37 0.02 1 794 71 71 LYS HA H 4.52 0.02 1 795 71 71 LYS HB2 H 1.39 0.02 2 796 71 71 LYS HB3 H 1.41 0.02 2 797 71 71 LYS HG2 H 1.14 0.02 2 798 71 71 LYS HG3 H 1.28 0.02 2 799 71 71 LYS HD2 H 1.50 0.02 1 800 71 71 LYS HD3 H 1.50 0.02 1 801 71 71 LYS HE2 H 2.83 0.02 1 802 71 71 LYS HE3 H 2.83 0.02 1 803 71 71 LYS CA C 55.1 0.2 1 804 71 71 LYS CB C 37.8 0.2 1 805 71 71 LYS CG C 24.8 0.2 1 806 71 71 LYS CD C 29.3 0.2 1 807 71 71 LYS CE C 42.0 0.2 1 808 71 71 LYS N N 120.9 0.2 1 809 72 72 ASN H H 8.58 0.02 1 810 72 72 ASN HA H 4.62 0.02 1 811 72 72 ASN HB2 H 2.58 0.02 2 812 72 72 ASN HB3 H 2.73 0.02 2 813 72 72 ASN HD21 H 7.05 0.02 2 814 72 72 ASN HD22 H 7.62 0.02 2 815 72 72 ASN C C 173.5 0.2 1 816 72 72 ASN CA C 52.2 0.2 1 817 72 72 ASN CB C 38.5 0.2 1 818 72 72 ASN N N 122.7 0.2 1 819 72 72 ASN ND2 N 115.9 0.2 1 820 73 73 LEU H H 8.10 0.02 1 821 73 73 LEU HA H 4.68 0.02 1 822 73 73 LEU HB2 H 0.84 0.02 2 823 73 73 LEU HB3 H 1.65 0.02 2 824 73 73 LEU HG H 1.09 0.02 1 825 73 73 LEU HD1 H 0.43 0.02 2 826 73 73 LEU HD2 H 0.07 0.02 2 827 73 73 LEU CA C 51.0 0.2 1 828 73 73 LEU CB C 42.5 0.2 1 829 73 73 LEU CG C 25.9 0.2 1 830 73 73 LEU CD1 C 26.0 0.02 2 831 73 73 LEU CD2 C 21.9 0.02 2 832 73 73 LEU N N 125.1 0.2 1 833 74 74 PRO HA H 4.67 0.02 1 834 74 74 PRO HB2 H 2.14 0.02 2 835 74 74 PRO HB3 H 2.18 0.02 2 836 74 74 PRO HG2 H 1.99 0.02 2 837 74 74 PRO HG3 H 2.07 0.02 2 838 74 74 PRO HD2 H 3.63 0.02 1 839 74 74 PRO HD3 H 3.63 0.02 1 840 74 74 PRO C C 176.5 0.2 1 841 74 74 PRO CA C 61.8 0.2 1 842 74 74 PRO CB C 32.8 0.2 1 843 74 74 PRO CG C 26.4 0.2 1 844 74 74 PRO CD C 50.4 0.2 1 845 75 75 LYS H H 8.28 0.02 1 846 75 75 LYS HA H 4.11 0.02 1 847 75 75 LYS HB2 H 1.63 0.02 2 848 75 75 LYS HB3 H 1.71 0.02 2 849 75 75 LYS HG2 H 1.38 0.02 1 850 75 75 LYS HG3 H 1.38 0.02 1 851 75 75 LYS HD2 H 1.67 0.02 1 852 75 75 LYS HD3 H 1.67 0.02 1 853 75 75 LYS HE2 H 3.00 0.02 1 854 75 75 LYS HE3 H 3.00 0.02 1 855 75 75 LYS CA C 56.5 0.2 1 856 75 75 LYS CB C 33.3 0.2 1 857 75 75 LYS CG C 25.0 0.2 1 858 75 75 LYS CD C 29.7 0.2 1 859 75 75 LYS CE C 42.0 0.2 1 860 75 75 LYS N N 117.0 0.2 1 861 76 76 ASP H H 8.57 0.02 1 862 76 76 ASP HA H 4.53 0.02 1 863 76 76 ASP HB2 H 2.65 0.02 1 864 76 76 ASP HB3 H 2.65 0.02 1 865 76 76 ASP C C 176.3 0.2 1 866 76 76 ASP CA C 55.0 0.2 1 867 76 76 ASP CB C 41.1 0.2 1 868 76 76 ASP N N 122.7 0.2 1 869 77 77 SER H H 8.33 0.02 1 870 77 77 SER HA H 4.41 0.02 1 871 77 77 SER HB2 H 3.82 0.02 1 872 77 77 SER HB3 H 3.82 0.02 1 873 77 77 SER C C 174.3 0.2 1 874 77 77 SER CA C 58.0 0.2 1 875 77 77 SER CB C 63.9 0.2 1 876 77 77 SER N N 116.1 0.2 1 877 78 78 LEU H H 8.35 0.02 1 878 78 78 LEU HA H 4.28 0.02 1 879 78 78 LEU HB2 H 1.54 0.02 2 880 78 78 LEU HB3 H 1.49 0.02 2 881 78 78 LEU HG H 1.53 0.02 1 882 78 78 LEU HD1 H 0.85 0.02 2 883 78 78 LEU HD2 H 0.80 0.02 2 884 78 78 LEU C C 177.2 0.2 1 885 78 78 LEU CA C 55.2 0.2 1 886 78 78 LEU CB C 42.1 0.2 1 887 78 78 LEU CG C 27.0 0.2 1 888 78 78 LEU CD1 C 24.9 0.02 2 889 78 78 LEU CD2 C 23.5 0.02 2 890 78 78 LEU N N 124.3 0.2 1 891 79 79 GLU H H 8.30 0.02 1 892 79 79 GLU CA C 56.4 0.2 1 893 79 79 GLU CB C 30.2 0.2 1 894 79 79 GLU N N 121.7 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 1H H 2 15N N 3 1H NH stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 121.843 4.734 8.160 70118488 120.230 5.167 8.048 5704014 120.240 2.311 8.048 3284904 120.230 1.342 8.048 4347484 117.598 0.877 7.248 4626100 125.086 8.789 8.100 15838165 125.010 0.951 8.101 3138548 125.331 4.732 8.091 237534416 125.184 4.868 8.096 8789388 124.312 4.651 8.347 6745399 124.278 4.733 8.343 123946816 124.459 4.738 9.579 8739452 120.866 3.349 7.364 4305634 120.869 1.113 7.363 4370403 116.773 8.495 8.264 2853758 131.993 4.730 8.872 14755739 131.978 4.488 8.871 3525162 131.953 0.901 8.867 3008838 122.159 6.976 7.808 5474119 122.110 4.549 7.812 7954407 122.158 2.717 7.809 4470198 122.159 1.917 7.811 3680181 119.820 6.478 7.642 4584473 116.707 0.674 7.398 1883843 116.608 2.125 7.399 2583067 117.964 7.080 8.473 3744097 117.989 4.761 8.472 4018514 118.023 1.890 8.471 3425831 123.174 7.466 8.205 6358073 123.199 1.619 8.205 3494383 123.155 4.742 8.203 8405000 122.709 7.619 8.575 2318651 122.672 4.731 8.578 80070368 122.682 2.615 8.578 32109996 121.688 4.733 8.298 136520656 121.678 4.139 8.298 11601561 121.713 2.104 8.296 5255752 121.684 1.793 8.298 18861184 130.180 6.189 7.788 3484402 130.230 2.071 7.787 2759970 119.867 6.325 8.443 12349308 108.814 4.698 8.634 56661072 111.549 5.158 9.111 5088868 111.546 9.497 9.114 2788922 119.960 6.476 7.858 11802863 119.726 2.854 7.871 9356946 119.839 3.282 7.862 3114874 119.702 1.606 7.870 7458303 115.309 6.740 7.626 9387552 117.096 7.151 7.774 10077725 117.056 3.701 7.776 4017648 114.715 4.735 8.870 11390265 114.673 0.847 8.873 4185394 117.093 1.827 8.508 10718363 109.880 0.687 7.628 7547608 113.478 8.097 8.787 15893975 113.513 0.951 8.786 3598913 113.530 1.939 8.788 2856656 119.828 0.877 8.857 2579387 113.436 4.927 7.595 3199592 113.072 4.385 7.582 3129062 112.883 3.259 7.581 13968616 124.844 8.631 8.499 5226298 124.718 4.725 8.495 3754056 124.759 1.660 8.492 8640075 127.645 8.873 9.042 4878330 127.579 6.741 9.030 3326713 113.170 4.729 8.221 26577136 113.143 0.680 8.221 11120606 113.159 0.905 8.222 3855696 113.086 0.813 8.223 2318090 129.248 4.733 9.930 43279372 129.250 1.438 9.934 2611841 118.585 5.024 7.956 3397902 118.542 4.735 7.961 36868772 117.068 4.101 7.768 8366614 118.516 8.758 8.888 5070929 114.549 6.188 8.945 3678083 114.651 4.502 8.940 5029852 114.571 4.432 8.944 3466248 117.977 0.829 8.956 2791710 115.383 4.732 7.941 10659734 115.388 2.093 7.939 3226564 119.916 8.092 7.652 2940085 115.791 6.982 8.582 4637582 115.791 4.732 8.580 4746998 113.248 4.731 7.976 10025478 113.209 4.510 7.975 6432028 118.434 4.730 7.109 9033707 118.428 4.024 7.103 2628860 120.345 4.727 7.607 4020318 120.761 4.266 7.629 2365296 115.366 6.738 8.766 5104284 115.375 1.789 8.769 3187328 115.395 1.432 8.762 2492352 109.929 4.514 8.280 42341128 118.889 4.619 8.405 9903169 115.626 8.883 9.073 3922525 115.634 4.709 9.073 7820863 115.671 3.542 9.074 7024126 115.627 0.734 9.073 8212546 123.962 4.730 8.771 5163055 127.576 0.665 9.493 4658503 112.029 5.160 8.251 3008549 111.956 4.288 8.246 3342590 111.926 4.179 8.248 2494002 105.992 5.160 7.483 54535664 121.640 5.160 7.584 15057228 121.654 4.184 7.585 3560668 120.902 1.338 7.364 13557863 116.114 4.734 8.323 112735872 122.270 7.872 8.863 3497866 108.810 4.757 8.635 35339552 116.588 4.699 8.884 27064658 118.525 7.648 8.885 2340401 121.293 4.536 8.185 15779086 113.209 4.540 7.973 5232479 119.887 4.388 8.448 1920558 121.109 3.992 8.184 2324129 122.684 4.858 8.577 4409880 120.891 9.026 7.645 2081579 113.037 8.206 7.582 3304702 112.906 8.207 7.475 4750472 112.900 2.485 7.581 8558575 112.950 2.487 7.476 4022591 112.923 3.261 7.474 6371214 112.947 2.270 7.582 4120467 112.889 2.265 7.478 5441047 112.901 2.418 7.479 2969902 112.943 2.424 7.578 4381718 112.943 2.940 7.583 3529758 112.904 2.939 7.473 6222632 112.797 2.857 6.847 5781965 112.749 2.854 7.526 13874734 112.738 0.823 7.526 2927968 112.862 0.819 6.848 3314036 112.777 4.732 6.848 28951540 112.765 4.733 7.526 52842104 112.993 2.941 6.933 6903305 112.966 3.075 6.934 9943181 112.970 2.938 7.857 13109356 112.952 3.077 7.858 24940824 112.961 0.916 7.859 10010516 112.972 0.919 6.934 16563468 112.964 4.501 7.859 10573179 112.959 4.729 7.859 14178741 112.944 4.495 6.931 4631489 112.951 4.731 6.933 16131046 110.470 2.709 6.978 7038658 110.480 2.957 6.974 5146654 110.494 2.707 7.694 16069274 110.475 2.960 7.694 12306138 110.456 1.280 7.693 1869326 110.448 1.457 7.692 2525856 110.506 1.606 7.694 4605546 110.516 1.294 6.978 3884213 110.489 1.453 6.978 5548940 110.518 1.606 6.976 9659761 110.504 4.732 7.695 52584712 110.499 4.731 6.978 33127096 110.525 4.594 6.975 3554223 110.440 4.593 7.698 4080487 109.896 4.392 7.368 7176754 109.888 4.391 6.879 11251897 109.854 3.072 7.369 14457441 109.904 3.070 6.878 8940726 109.877 2.343 7.368 7627472 109.873 2.339 6.877 4701632 111.944 4.732 7.484 15877918 111.907 4.731 6.783 10856221 111.867 2.624 7.485 10344503 111.899 3.176 7.484 26572112 111.909 2.626 6.782 5767826 111.904 3.177 6.783 9936962 115.883 2.721 7.058 5194268 115.958 2.578 7.050 3415232 115.887 2.588 7.622 8776464 115.887 2.738 7.615 12021126 115.867 4.730 7.618 61153376 115.867 4.733 7.058 51478756 111.889 8.077 8.251 2258422 119.240 9.043 8.545 3136132 121.834 1.512 8.160 7915058 121.885 1.326 8.159 5149460 121.831 4.642 8.160 30170456 117.953 4.658 8.472 32879464 117.961 1.276 8.471 6453517 117.930 1.508 8.474 4726809 117.963 4.887 8.471 7869434 118.012 2.700 8.472 4325952 117.965 2.868 8.472 3837095 117.941 9.583 8.473 2550774 117.985 4.038 8.471 3519463 117.919 8.857 8.471 15494370 117.943 1.009 8.473 2995363 117.988 4.255 8.473 4165662 117.921 0.218 8.478 2590822 124.468 4.893 9.589 33224806 124.469 2.702 9.585 4341220 124.461 2.857 9.587 5318916 124.455 1.914 9.588 38094320 124.482 0.538 9.588 4762869 124.455 0.876 9.587 8380020 124.470 4.051 9.585 4444678 124.447 1.362 9.585 21744544 130.186 3.633 7.787 37018272 130.147 1.898 7.788 2895675 130.208 0.543 7.789 4244222 130.185 0.873 7.787 16679598 130.233 3.152 7.787 4767516 130.194 2.192 7.786 11631431 130.187 2.297 7.787 15633028 130.214 8.943 7.788 7149932 130.184 5.192 7.788 16141012 130.146 3.843 7.785 4560748 130.143 4.450 7.791 2983863 130.195 4.037 7.788 3811226 130.165 1.014 7.788 5722734 130.183 1.178 7.785 3223473 117.892 3.149 6.784 17393116 117.877 4.530 6.784 4163762 117.935 3.920 6.787 3071698 117.879 0.997 6.791 2893768 113.399 4.529 7.597 36826592 113.392 3.913 7.596 9482740 113.379 0.991 7.597 8097486 113.389 4.175 7.596 7638216 113.372 2.791 7.592 3686087 113.395 8.058 7.596 11990948 113.377 0.235 7.597 15053200 113.368 0.693 7.598 4767455 113.394 5.592 7.598 5059575 113.383 0.851 7.598 2590901 114.712 4.181 8.872 9531415 114.709 2.796 8.870 12754136 114.731 3.431 8.872 6429254 114.707 5.213 8.872 10026236 114.702 1.780 8.868 4966788 114.727 0.655 8.871 32815158 114.654 8.518 8.868 2726484 114.732 0.236 8.870 4763528 117.092 5.219 8.511 37644904 117.079 4.464 8.512 8810509 117.052 1.742 8.510 16640970 117.084 0.836 8.511 15432761 117.059 4.942 8.510 4116778 117.112 0.241 8.511 4365222 117.083 0.695 8.512 24348768 117.102 8.884 8.511 26575046 124.799 0.843 8.498 23496304 124.786 1.797 8.497 35249856 124.854 7.636 8.494 3355088 124.784 0.705 8.495 3867855 124.854 5.190 8.495 4727994 124.796 4.462 8.497 69232352 120.829 8.497 7.648 3905028 120.851 4.456 7.646 76864240 120.781 1.809 7.642 16900456 120.841 1.617 7.641 7702426 120.847 4.967 7.644 13185554 120.842 0.534 7.646 14766050 120.845 0.682 7.648 11607448 120.838 5.239 7.647 20088662 120.822 0.823 7.644 10842732 120.863 8.894 7.647 2911598 127.568 0.527 9.032 6224546 127.523 0.702 9.043 28286520 127.492 4.700 9.030 7838204 127.536 1.441 9.029 11130684 127.581 2.601 9.030 3303650 127.469 1.320 9.030 7941246 127.444 3.610 9.029 3903975 127.541 7.634 9.032 3793892 127.514 4.973 9.031 72895696 108.749 1.443 8.632 3215872 108.822 1.600 8.639 4416428 108.840 1.312 8.631 4076945 108.815 3.675 8.637 12930173 108.799 4.182 8.636 8766913 108.810 8.223 8.635 7468488 113.145 8.635 8.220 8627460 113.161 4.200 8.216 4731762 113.120 5.011 8.221 10151196 113.120 4.103 8.221 15484258 113.127 3.696 8.220 14420952 129.268 5.019 9.931 5053830 129.249 1.652 9.928 4320618 129.199 7.960 9.926 3515350 118.508 9.939 7.961 5202722 118.535 4.179 7.960 6211172 118.537 1.648 7.960 7273688 118.538 1.782 7.959 4787172 118.503 1.424 7.960 5474320 118.541 4.028 7.961 13419888 118.524 1.032 7.961 13011484 118.538 1.197 7.960 17905236 118.533 0.688 7.958 4320616 118.526 0.966 7.959 5768184 118.533 7.772 7.960 43354980 117.102 7.960 7.774 45575144 117.092 4.024 7.773 8582812 117.102 1.032 7.773 10804584 117.096 1.194 7.773 9473124 117.098 0.683 7.772 5533123 117.068 0.942 7.768 3700919 117.104 4.743 7.773 24343692 117.097 2.471 7.774 16015563 117.118 2.991 7.774 9273574 116.641 4.755 8.882 44435560 116.588 4.946 8.883 3527542 116.634 2.848 8.883 4983820 116.642 7.729 8.880 14516481 116.674 0.707 8.888 2446128 113.874 1.378 7.726 3885729 113.859 0.537 7.730 7051656 113.859 4.738 7.728 28932062 113.876 2.469 7.726 3109285 113.834 2.985 7.728 6869260 113.853 4.956 7.726 10531696 113.851 2.852 7.729 8876196 113.866 5.240 7.728 14352746 113.866 1.819 7.727 5286516 113.866 0.699 7.728 46453648 113.873 0.820 7.728 14901669 113.873 8.884 7.728 24425930 118.542 8.512 8.889 21454370 118.552 4.455 8.887 4083658 118.547 0.540 8.889 11781410 118.535 5.241 8.889 33948540 118.525 1.823 8.889 21633580 118.534 4.825 8.889 6783925 118.546 1.755 8.889 12963976 118.484 0.967 8.891 4645355 118.546 0.830 8.889 10180884 118.534 0.687 8.889 32987848 110.972 7.598 8.060 8615527 110.972 5.219 8.058 11634870 110.929 8.521 8.065 2755231 110.943 0.841 8.061 2811636 111.024 0.965 8.053 2443133 110.995 4.936 8.059 42216012 110.992 1.966 8.060 5697526 110.988 2.112 8.059 6521544 111.029 1.737 8.054 2641953 110.964 5.376 8.060 5659060 111.028 1.854 8.056 3920928 110.979 0.236 8.060 19855294 110.976 0.695 8.061 13338442 117.916 5.384 8.961 36961768 117.921 1.844 8.960 21601604 117.889 0.235 8.961 5304923 117.915 5.591 8.961 8152272 117.903 1.622 8.962 4749690 117.922 1.726 8.953 4415242 117.915 0.948 8.960 13580485 117.872 1.044 8.954 6914845 117.872 0.620 8.957 7086264 117.924 9.412 8.962 8315348 117.910 1.282 8.957 3027648 117.933 4.612 8.962 5744268 117.973 8.264 8.961 2839443 117.930 0.706 8.959 10641974 114.600 0.874 8.944 14280213 114.649 7.785 8.946 7411487 114.571 2.298 8.944 4810442 114.605 5.595 8.945 30211972 114.575 1.633 8.943 7908313 114.614 1.725 8.945 11240372 114.564 0.990 8.942 6997297 114.598 5.193 8.944 11337001 114.595 3.844 8.943 6760086 114.671 0.416 8.947 3297507 118.328 5.189 9.019 32096096 118.355 3.838 9.018 5178112 118.285 4.456 9.015 7572530 118.315 4.379 9.019 10991226 118.316 2.488 9.018 11505090 118.323 3.260 9.017 6113863 118.350 7.402 9.018 22239296 118.398 0.884 9.016 3869756 118.325 1.019 9.018 17395372 118.319 8.208 9.017 6025166 118.257 4.616 9.017 4922910 118.305 0.408 9.017 3628840 118.322 0.705 9.020 3284933 116.610 0.538 7.397 4665704 116.616 5.190 7.397 28476792 116.634 3.829 7.399 8554449 116.619 4.445 7.397 15106391 116.622 9.020 7.398 35779224 116.584 4.384 7.395 11830160 116.626 2.491 7.396 3189330 116.644 3.252 7.401 2799369 116.627 4.783 7.398 18036204 116.616 1.595 7.398 17774566 116.602 1.947 7.398 8237243 116.584 1.354 7.397 7046048 116.619 1.445 7.398 11163096 116.584 1.655 7.397 7632385 116.650 3.584 7.397 3060544 116.568 1.168 7.399 4560773 116.611 0.880 7.399 8282791 116.622 1.022 7.397 22799792 116.725 0.409 7.399 2383872 116.633 4.056 7.399 2975605 119.873 4.659 8.857 3649264 119.793 1.288 8.854 5018502 119.754 1.516 8.855 3602814 119.809 8.476 8.856 17048844 119.804 3.634 8.856 6014036 119.842 0.536 8.855 3446346 119.808 4.039 8.857 39095668 119.840 1.592 8.856 5271752 119.819 1.900 8.857 7428032 119.809 4.416 8.856 9654193 119.802 2.073 8.857 10138831 119.801 1.024 8.858 11982390 119.808 1.170 8.857 9503628 119.850 9.565 8.855 2672974 128.940 4.414 9.553 20832272 128.910 2.083 9.556 4345260 128.957 1.021 9.554 5944261 128.920 1.173 9.552 5998815 128.980 4.263 9.554 4501682 128.960 1.844 9.553 8702838 128.883 1.989 9.554 5807224 128.890 2.238 9.554 4845555 128.983 2.344 9.552 2897003 122.568 4.654 7.902 5243660 122.563 4.258 7.901 24400636 122.545 1.985 7.898 3715463 122.576 2.103 7.902 4865796 122.538 1.082 7.900 6313146 122.581 0.353 7.902 4974752 122.568 0.568 7.900 6904752 122.553 0.725 7.901 6437589 122.564 0.220 7.901 9485608 115.354 4.261 7.938 2724694 115.307 1.854 7.939 4561312 115.344 1.990 7.938 8884954 115.355 2.232 7.936 2792134 115.318 1.076 7.936 4585860 115.358 0.352 7.939 2789684 115.369 0.569 7.937 2663622 115.321 0.722 7.940 5048013 115.332 0.221 7.938 3934332 115.345 4.060 7.938 11762444 115.333 3.820 7.938 13755712 115.331 3.934 7.939 10286352 115.346 7.641 7.939 14693062 115.292 1.338 7.938 2675452 119.888 1.038 7.645 4129114 119.890 1.986 7.643 4458348 119.849 2.109 7.643 3091302 119.830 7.950 7.641 13029659 119.870 4.065 7.641 5180380 119.965 4.390 7.643 13775397 119.886 1.416 7.643 25530740 119.843 7.872 7.643 32063310 120.016 3.848 7.635 4137428 119.861 8.207 7.647 3068032 119.888 1.342 7.643 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8.342 7017248 124.330 4.273 8.343 12951266 124.299 1.531 8.343 27221420 121.683 4.271 8.297 40442016 121.663 1.503 8.298 7423984 ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 1H H 2 13C C 3 1H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 31.965 6.957 0.410 7226380 32.006 6.328 0.409 7092331 32.000 6.197 0.412 7012551 41.254 6.996 0.626 3217082 36.997 4.475 0.699 5982775 36.983 3.390 0.699 10663712 36.969 2.783 0.697 7912715 41.638 4.467 0.751 7374490 41.615 3.392 0.751 13204669 36.914 5.195 3.638 7846880 41.193 6.932 0.919 9223170 40.921 3.498 0.879 2187960 52.908 0.661 1.282 3753957 37.885 7.063 -0.011 10554914 37.883 6.945 -0.010 10172896 37.894 5.163 -0.010 21922092 37.894 6.327 -0.013 3553110 37.708 6.948 0.217 3015644 37.735 6.333 0.222 4717236 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10418781 42.174 0.818 1.481 8138987 48.914 4.267 0.860 3319198 47.473 4.281 0.798 15522118 47.428 1.535 0.792 28571260 51.014 8.344 1.542 2439285 50.977 4.275 1.547 3450873 50.971 0.790 1.540 10424712 ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Experiment_label "3D 1H-13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 1H H 2 13C C 3 1H H stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 35.150 5.607 4.538 24535558 30.352 4.545 5.604 20522222 36.762 4.043 3.628 21699428 39.139 3.633 4.040 20920018 33.956 4.665 4.260 20770612 35.016 4.940 5.220 21666728 38.657 5.223 4.939 19487344 33.234 5.243 4.462 30685244 35.291 4.469 5.240 38150876 38.262 4.308 4.808 22862962 34.625 4.808 4.309 25595076 51.628 4.226 5.320 13190553 30.352 5.322 4.224 14111368 34.467 3.882 4.973 27531912 39.625 4.978 3.877 22847052 53.973 4.613 4.881 32325860 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