######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30544 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'Assignment and peak integration' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H #INAME 2 H # NMR peak file from UNIO # UNIO version 2.0.3 # File format : xeasy # File generated: 2018 September 26th, 15:03:49 #ATNOSCANDIDKIND hh #ATNOSCANDIDTYPE noesy_all 1 8.562 8.666 0 U 1.416E+04 0.000E+00 e 0 91 1 #VC 1.00000 #SUP 10.00 2 8.669 8.558 0 U 2.187E+04 0.000E+00 e 0 1 91 #VC 1.00000 #SUP 10.00 3 7.706 1.223 0 U 1.084E+04 0.000E+00 e 0 35 31 #VC 1.00000 #SUP 3.79 4 1.224 7.700 0 U 1.348E+04 0.000E+00 e 0 31 35 #VC 1.00000 #SUP 3.79 5 8.347 1.224 0 U 1.291E+04 0.000E+00 e 0 3 31 #VC 1.00000 #SUP 5.86 6 1.225 8.339 0 U 1.345E+04 0.000E+00 e 0 31 3 #VC 1.00000 #SUP 5.86 9 1.662 1.220 0 U 1.180E+05 0.000E+00 e 0 54 31 #VC 1.00000 #SUP 5.50 10 1.221 1.656 0 U 1.541E+05 0.000E+00 e 0 31 54 #VC 1.00000 #SUP 5.50 11 3.724 1.221 0 U 4.969E+04 0.000E+00 e 0 22 31 #VC 1.00000 #SUP 5.30 12 1.221 3.721 0 U 7.531E+04 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#VC 1.00000 #SUP 3.47 121 3.977 1.029 0 U 5.397E+04 0.000E+00 e 0 84 126 #VC 1.00000 #SUP 2.58 123 1.030 3.974 0 U 1.081E+05 0.000E+00 e 0 126 84 #VC 1.00000 #SUP 2.58 125 1.030 1.029 0 U 5.639E+06 0.000E+00 e 0 126 126 #VC 1.00000 #SUP 1.00 127 1.031 2.083 0 U 1.046E+05 0.000E+00 e 0 126 85 #VC 1.00000 #SUP 3.46 129 2.083 1.029 0 U 1.304E+05 0.000E+00 e 0 85 126 #VC 1.00000 #SUP 3.46 151 0.900 0.900 0 U 7.839E+06 0.000E+00 e 0 52 52 #VC 0.37708 #SUP 1.00 82 82 #VC 0.22454 #SUP 1.00 65 65 #VC 0.22454 #SUP 1.00 133 133 #VC 0.17383 #SUP 1.00 152 0.904 7.914 0 U 1.746E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 153 0.904 3.721 0 U 2.372E+05 0.000E+00 e 0 52 22 #VC 1.00000 #SUP 4.86 154 0.900 2.057 0 U 1.842E+05 0.000E+00 e 0 52 53 #VC 1.00000 #SUP 5.28 155 0.900 8.057 0 U 2.666E+04 0.000E+00 e 0 52 21 #VC 1.00000 #SUP 6.36 156 4.198 4.198 0 U -3.886E+06 0.000E+00 e 0 49 49 #VC 0.33689 #SUP 1.00 41 41 #VC 0.33474 #SUP 1.00 36 36 #VC 0.32837 #SUP 1.00 158 4.198 8.344 0 U -9.821E+02 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0.000E+00 e 0 28 21 #VC 1.00000 #SUP 6.23 194 7.915 8.667 0 U 6.791E+04 0.000E+00 e 0 28 1 #VC 1.00000 #SUP 7.01 195 7.915 1.900 0 U 4.352E+03 0.000E+00 e 0 28 48 #VC 1.00000 #SUP 4.15 196 8.344 4.198 0 U 1.043E+04 0.000E+00 e 0 3 49 #VC 1.00000 #SUP 2.00 197 8.344 8.344 0 U 3.346E+05 0.000E+00 e 0 3 3 #VC 1.00000 #SUP 1.00 198 8.344 7.961 0 U 6.534E+04 0.000E+00 e 0 3 25 #VC 1.00000 #SUP 9.23 199 8.344 7.700 0 U 1.310E+04 0.000E+00 e 0 3 35 #VC 1.00000 #SUP 6.56 200 8.344 1.736 0 U 7.314E+04 0.000E+00 e 0 3 63 #VC 1.00000 #SUP 7.26 201 8.344 3.783 0 U 1.154E+04 0.000E+00 e 0 3 5 #VC 1.00000 #SUP 4.24 202 8.344 3.722 0 U 2.465E+04 0.000E+00 e 0 3 22 #VC 1.00000 #SUP 6.60 204 8.344 0.961 0 U 3.910E+04 0.000E+00 e 0 3 62 #VC 1.00000 #SUP 6.94 205 8.344 2.055 0 U 5.309E+04 0.000E+00 e 0 3 53 #VC 1.00000 #SUP 6.41 206 8.344 4.267 0 U 1.020E+04 0.000E+00 e 0 3 29 #VC 1.00000 #SUP 3.77 207 8.344 4.011 0 U 6.399E+04 0.000E+00 e 0 3 4 #VC 1.00000 #SUP 7.13 208 8.344 3.896 0 U 1.372E+04 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3.004E+05 0.000E+00 e 0 69 69 #VC 1.00000 #SUP 1.00 252 2.001 1.821 0 U 4.155E+04 0.000E+00 e 0 69 71 #VC 1.00000 #SUP 5.44 253 2.000 7.701 0 U 7.078E+04 0.000E+00 e 0 69 35 #VC 1.00000 #SUP 7.98 254 1.999 8.077 0 U 2.959E+04 0.000E+00 e 0 69 16 #VC 1.00000 #SUP 6.84 255 1.994 1.569 0 U 1.455E+05 0.000E+00 e 0 69 70 #VC 1.00000 #SUP 5.44 256 2.001 0.909 0 U 1.219E+05 0.000E+00 e 0 69 82 #VC 1.00000 #SUP 6.00 257 2.000 4.196 0 U 7.507E+04 0.000E+00 e 0 69 36 #VC 1.00000 #SUP 6.00 259 3.974 3.972 0 U 3.895E+05 0.000E+00 e 0 84 84 #VC 0.97414 #SUP 1.00 10 10 #VC 0.02586 #SUP 1.00 261 3.976 8.558 0 U 1.457E+04 0.000E+00 e 0 84 91 #VC 1.00000 #SUP 7.07 263 3.976 2.083 0 U 3.125E+04 0.000E+00 e 0 84 85 #VC 1.00000 #SUP 4.32 264 3.976 8.670 0 U 5.353E+03 0.000E+00 e 0 84 1 #VC 1.00000 #SUP 7.98 265 1.831 1.994 0 U 5.916E+04 0.000E+00 e 0 71 69 #VC 1.00000 #SUP 5.44 266 1.821 1.821 0 U 7.355E+05 0.000E+00 e 0 71 71 #VC 1.00000 #SUP 1.00 267 1.830 7.702 0 U 6.290E+04 0.000E+00 e 0 71 35 #VC 1.00000 #SUP 7.38 268 1.829 3.724 0 U 2.261E+04 0.000E+00 e 0 71 22 #VC 1.00000 #SUP 3.00 269 1.831 1.569 0 U 3.931E+04 0.000E+00 e 0 71 70 #VC 1.00000 #SUP 4.73 270 1.826 0.909 0 U 2.276E+05 0.000E+00 e 0 71 82 #VC 1.00000 #SUP 5.26 271 1.829 4.196 0 U 3.712E+04 0.000E+00 e 0 71 36 #VC 1.00000 #SUP 5.40 273 4.199 1.552 0 U 2.840E+04 0.000E+00 e 0 36 70 #VC 1.00000 #SUP 5.30 274 4.199 4.199 0 U 2.746E+06 0.000E+00 e 0 41 41 #VC 0.34041 #SUP 1.00 49 49 #VC 0.33824 #SUP 1.00 36 36 #VC 0.32135 #SUP 1.00 275 4.199 0.953 0 U 3.450E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 276 4.199 7.181 0 U 1.258E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 277 4.199 1.927 0 U 1.858E+04 0.000E+00 e 0 41 73 #VC 1.00000 #SUP 4.22 278 4.200 7.588 0 U 1.803E+04 0.000E+00 e 0 41 40 #VC 1.00000 #SUP 5.79 279 0.847 8.179 0 U 2.210E+04 0.000E+00 e 0 66 9 #VC 1.00000 #SUP 7.63 280 0.851 4.055 0 U 2.365E+05 0.000E+00 e 0 66 17 #VC 1.00000 #SUP 5.00 281 0.850 0.847 0 U 5.038E+06 0.000E+00 e 0 66 66 #VC 1.00000 #SUP 1.00 282 0.847 8.081 0 U 5.273E+04 0.000E+00 e 0 66 16 #VC 1.00000 #SUP 6.71 283 0.852 1.527 0 U 1.016E+05 0.000E+00 e 0 66 68 #VC 1.00000 #SUP 4.80 284 0.850 1.913 0 U 1.698E+05 0.000E+00 e 0 66 67 #VC 1.00000 #SUP 5.18 285 7.706 8.344 0 U 9.530E+03 0.000E+00 e 0 35 3 #VC 1.00000 #SUP 6.56 286 7.704 7.961 0 U 6.495E+04 0.000E+00 e 0 35 25 #VC 1.00000 #SUP 8.72 287 7.706 1.994 0 U 7.901E+04 0.000E+00 e 0 35 69 #VC 1.00000 #SUP 7.98 288 7.706 1.826 0 U 6.513E+04 0.000E+00 e 0 35 71 #VC 1.00000 #SUP 7.38 289 7.706 7.700 0 U 4.363E+05 0.000E+00 e 0 35 35 #VC 1.00000 #SUP 1.00 290 7.706 8.078 0 U 7.070E+04 0.000E+00 e 0 35 16 #VC 1.00000 #SUP 9.83 291 7.706 4.038 0 U 6.410E+03 0.000E+00 e 0 35 17 #VC 1.00000 #SUP 6.05 292 7.706 3.778 0 U 3.778E+04 0.000E+00 e 0 35 27 #VC 1.00000 #SUP 6.12 293 7.706 3.724 0 U 3.873E+04 0.000E+00 e 0 35 22 #VC 1.00000 #SUP 6.12 294 7.705 1.573 0 U 5.897E+04 0.000E+00 e 0 35 70 #VC 1.00000 #SUP 7.38 295 7.706 3.898 0 U 3.600E+04 0.000E+00 e 0 35 26 #VC 1.00000 #SUP 6.12 296 7.706 0.909 0 U 8.847E+04 0.000E+00 e 0 35 82 #VC 1.00000 #SUP 7.98 297 7.706 1.911 0 U 2.149E+04 0.000E+00 e 0 35 67 #VC 1.00000 #SUP 6.66 298 7.706 4.196 0 U 7.636E+04 0.000E+00 e 0 35 36 #VC 1.00000 #SUP 7.98 299 1.737 8.340 0 U 6.480E+04 0.000E+00 e 0 63 3 #VC 1.00000 #SUP 7.26 300 1.739 7.960 0 U 2.982E+04 0.000E+00 e 0 63 25 #VC 1.00000 #SUP 6.38 302 1.736 1.736 0 U 1.501E+06 0.000E+00 e 0 63 63 #VC 0.94181 #SUP 1.00 75 75 #VC 0.05819 #SUP 1.00 305 1.738 4.009 0 U 6.571E+04 0.000E+00 e 0 63 4 #VC 1.00000 #SUP 5.22 306 1.736 1.607 0 U 1.548E+05 0.000E+00 e 0 63 64 #VC 1.00000 #SUP 5.48 308 0.971 0.969 0 U -1.204E+07 0.000E+00 e 0 60 60 #VC 0.35248 #SUP 1.00 62 62 #VC 0.28174 #SUP 1.00 127 127 #VC 0.28174 #SUP 1.00 83 83 #VC 0.08405 #SUP 1.00 309 0.971 8.558 0 U 2.029E+04 0.000E+00 e 0 60 91 #VC 1.00000 #SUP 7.74 310 0.971 1.705 0 U 1.655E+05 0.000E+00 e 0 60 75 #VC 1.00000 #SUP 4.96 314 1.474 8.185 0 U 3.175E+04 0.000E+00 e 0 51 9 #VC 1.00000 #SUP 6.80 315 1.479 1.475 0 U 1.000E+06 0.000E+00 e 0 51 51 #VC 1.00000 #SUP 1.00 316 1.474 1.856 0 U 6.420E+04 0.000E+00 e 0 51 56 #VC 1.00000 #SUP 3.97 317 1.474 2.943 0 U 1.622E+04 0.000E+00 e 0 51 50 #VC 1.00000 #SUP 4.44 318 1.474 3.997 0 U 5.186E+04 0.000E+00 e 0 51 10 #VC 1.00000 #SUP 5.03 319 8.083 8.182 0 U 5.495E+04 0.000E+00 e 0 16 9 #VC 1.00000 #SUP 8.09 320 8.081 4.055 0 U 5.419E+04 0.000E+00 e 0 16 17 #VC 1.00000 #SUP 6.71 321 8.081 1.994 0 U 3.986E+04 0.000E+00 e 0 16 69 #VC 1.00000 #SUP 6.84 322 8.081 0.847 0 U 5.484E+04 0.000E+00 e 0 16 66 #VC 1.00000 #SUP 6.71 323 8.083 7.701 0 U 7.524E+04 0.000E+00 e 0 16 35 #VC 1.00000 #SUP 9.83 324 8.081 8.081 0 U 4.162E+05 0.000E+00 e 0 16 16 #VC 0.97555 #SUP 1.00 21 21 #VC 0.02445 #SUP 1.00 326 8.084 1.527 0 U 5.255E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 327 8.081 4.006 0 U 3.575E+04 0.000E+00 e 0 16 4 #VC 1.00000 #SUP 3.54 328 8.081 3.894 0 U 1.064E+04 0.000E+00 e 0 16 26 #VC 1.00000 #SUP 4.82 329 8.084 1.917 0 U 1.479E+05 0.000E+00 e 0 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0.000E+00 e 0 22 53 #VC 1.00000 #SUP 5.11 360 3.724 8.057 0 U 1.979E+04 0.000E+00 e 0 22 21 #VC 1.00000 #SUP 6.32 361 0.957 8.178 0 U 9.986E+03 0.000E+00 e 0 83 9 #VC 1.00000 #SUP 5.38 362 0.957 4.055 0 U 7.498E+04 0.000E+00 e 0 83 17 #VC 1.00000 #SUP 4.14 363 0.962 1.558 0 U 1.853E+05 0.000E+00 e 0 83 74 #VC 1.00000 #SUP 4.77 364 0.953 4.199 0 U 1.384E+05 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 365 0.953 0.953 0 U -1.511E+07 0.000E+00 e 0 83 83 #VC 0.57522 #SUP 1.00 62 62 #VC 0.27204 #SUP 1.00 60 60 #VC 0.07420 #SUP 1.00 61 61 #VC 0.05855 #SUP 1.00 127 127 #VC 0.01998 #SUP 1.00 366 0.956 1.933 0 U 2.495E+05 0.000E+00 e 0 83 73 #VC 1.00000 #SUP 4.44 367 0.955 7.586 0 U 5.041E+04 0.000E+00 e 0 83 40 #VC 1.00000 #SUP 5.76 372 7.189 6.936 0 U 6.468E+05 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 373 7.189 1.556 0 U 1.837E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 374 7.189 4.199 0 U 3.506E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 375 7.189 7.185 0 U 8.014E+05 0.000E+00 e 0 0 0 #VC 1.00000 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7.060E+04 0.000E+00 e 0 40 74 #VC 1.00000 #SUP 5.82 403 7.592 4.199 0 U 8.442E+04 0.000E+00 e 0 40 41 #VC 1.00000 #SUP 5.79 404 7.592 0.953 0 U 6.605E+04 0.000E+00 e 0 40 83 #VC 1.00000 #SUP 5.76 405 7.592 7.185 0 U 6.735E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 406 7.592 1.939 0 U 1.903E+05 0.000E+00 e 0 40 73 #VC 1.00000 #SUP 5.24 407 7.592 7.587 0 U 6.161E+05 0.000E+00 e 0 40 40 #VC 1.00000 #SUP 1.00 408 7.591 3.909 0 U 4.113E+04 0.000E+00 e 0 40 34 #VC 1.00000 #SUP 4.26 409 7.592 4.004 0 U 5.442E+04 0.000E+00 e 0 40 33 #VC 1.00000 #SUP 4.26 412 0.909 0.909 0 U 6.033E+06 0.000E+00 e 0 65 65 #VC 0.37160 #SUP 1.00 82 82 #VC 0.37160 #SUP 1.00 52 52 #VC 0.22128 #SUP 1.00 133 133 #VC 0.02873 #SUP 1.00 61 61 #VC 0.00681 #SUP 1.00 414 0.912 4.007 0 U 1.771E+05 0.000E+00 e 0 65 4 #VC 1.00000 #SUP 4.72 415 0.913 1.607 0 U 1.035E+05 0.000E+00 e 0 65 64 #VC 1.00000 #SUP 5.09 416 1.856 8.185 0 U 8.869E+04 0.000E+00 e 0 56 9 #VC 1.00000 #SUP 6.66 417 1.858 1.478 0 U 5.512E+04 0.000E+00 e 0 56 51 #VC 1.00000 #SUP 3.97 418 1.856 1.856 0 U 4.918E+05 0.000E+00 e 0 56 56 #VC 1.00000 #SUP 1.00 419 1.856 2.943 0 U 4.915E+03 0.000E+00 e 0 56 50 #VC 1.00000 #SUP 4.38 420 1.856 3.997 0 U 7.820E+04 0.000E+00 e 0 56 10 #VC 1.00000 #SUP 4.95 422 3.907 7.180 0 U 4.795E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 423 3.907 7.592 0 U 1.634E+04 0.000E+00 e 0 34 40 #VC 1.00000 #SUP 4.26 424 3.910 3.907 0 U 1.780E+05 0.000E+00 e 0 34 34 #VC 0.79104 #SUP 1.00 26 26 #VC 0.20896 #SUP 1.00 425 3.907 4.010 0 U 8.788E+04 0.000E+00 e 0 34 33 #VC 1.00000 #SUP 2.29 426 0.970 7.915 0 U 1.220E+04 0.000E+00 e 0 127 28 #VC 1.00000 #SUP 3.91 427 0.964 8.339 0 U 2.702E+04 0.000E+00 e 0 62 3 #VC 1.00000 #SUP 6.94 428 0.961 7.963 0 U 1.211E+04 0.000E+00 e 0 62 25 #VC 1.00000 #SUP 5.78 429 0.964 1.736 0 U 1.417E+05 0.000E+00 e 0 62 63 #VC 1.00000 #SUP 4.34 431 0.961 0.961 0 U 3.144E+07 0.000E+00 e 0 62 62 #VC 0.37724 #SUP 1.00 83 83 #VC 0.31737 #SUP 1.00 60 60 #VC 0.21071 #SUP 1.00 127 127 #VC 0.09468 #SUP 1.00 432 0.965 2.937 0 U 1.246E+04 0.000E+00 e 0 62 50 #VC 1.00000 #SUP 2.36 433 0.964 4.006 0 U 7.884E+04 0.000E+00 e 0 62 4 #VC 1.00000 #SUP 5.08 434 0.966 8.667 0 U 5.199E+03 0.000E+00 e 0 60 1 #VC 1.00000 #SUP 9.58 435 0.964 1.607 0 U 9.354E+04 0.000E+00 e 0 62 64 #VC 1.00000 #SUP 5.28 436 2.057 0.900 0 U 1.606E+05 0.000E+00 e 0 53 52 #VC 1.00000 #SUP 5.28 437 2.057 4.198 0 U 2.318E+04 0.000E+00 e 0 53 49 #VC 1.00000 #SUP 1.50 438 2.061 7.914 0 U 1.059E+04 0.000E+00 e 0 53 28 #VC 1.00000 #SUP 4.84 439 2.057 8.341 0 U 5.042E+04 0.000E+00 e 0 53 3 #VC 1.00000 #SUP 6.41 440 2.057 3.724 0 U 4.931E+04 0.000E+00 e 0 53 22 #VC 1.00000 #SUP 5.11 441 2.058 2.065 0 U 2.274E+05 0.000E+00 e 0 53 53 #VC 0.94421 #SUP 1.00 85 85 #VC 0.05579 #SUP 1.00 442 2.057 8.048 0 U 5.743E+04 0.000E+00 e 0 53 21 #VC 1.00000 #SUP 6.64 443 2.078 8.666 0 U 9.264E+03 0.000E+00 e 0 85 1 #VC 1.00000 #SUP 7.76 444 1.223 7.911 0 U 5.262E+04 0.000E+00 e 0 31 28 #VC 1.00000 #SUP 6.41 445 1.221 7.964 0 U 1.000E+04 0.000E+00 e 0 31 25 #VC 1.00000 #SUP 3.77 446 1.222 4.036 0 U 1.863E+05 0.000E+00 e 0 31 30 #VC 1.00000 #SUP 4.20 447 1.221 1.221 0 U 5.628E+06 0.000E+00 e 0 31 31 #VC 0.45618 #SUP 1.00 88 88 #VC 0.36231 #SUP 1.00 59 59 #VC 0.18151 #SUP 1.00 448 1.223 4.270 0 U 1.648E+05 0.000E+00 e 0 31 29 #VC 1.00000 #SUP 5.31 449 1.224 8.665 0 U 7.123E+03 0.000E+00 e 0 59 1 #VC 1.00000 #SUP 8.88 450 2.946 8.179 0 U 3.836E+03 0.000E+00 e 0 50 9 #VC 1.00000 #SUP 7.25 451 2.946 1.474 0 U 1.388E+04 0.000E+00 e 0 50 51 #VC 1.00000 #SUP 4.44 452 2.951 1.878 0 U 8.199E+03 0.000E+00 e 0 50 56 #VC 1.00000 #SUP 4.38 453 2.946 0.962 0 U 1.037E+04 0.000E+00 e 0 50 62 #VC 1.00000 #SUP 2.36 454 2.946 2.943 0 U 1.169E+06 0.000E+00 e 0 50 50 #VC 1.00000 #SUP 1.00 455 2.946 4.005 0 U 7.619E+03 0.000E+00 e 0 50 10 #VC 1.00000 #SUP 5.50 456 4.003 8.182 0 U 4.147E+04 0.000E+00 e 0 10 9 #VC 1.00000 #SUP 8.92 457 4.003 1.476 0 U 2.198E+04 0.000E+00 e 0 10 51 #VC 1.00000 #SUP 5.03 458 4.001 1.856 0 U 3.297E+04 0.000E+00 e 0 10 56 #VC 1.00000 #SUP 4.95 460 3.997 3.997 0 U -4.827E+04 0.000E+00 e 0 10 10 #VC 0.46963 #SUP 1.00 33 33 #VC 0.34321 #SUP 1.00 4 4 #VC 0.15923 #SUP 1.00 84 84 #VC 0.02793 #SUP 1.00 461 4.270 7.907 0 U 9.280E+03 0.000E+00 e 0 29 28 #VC 1.00000 #SUP 5.77 463 4.278 4.038 0 U 1.873E+04 0.000E+00 e 0 29 30 #VC 1.00000 #SUP 3.72 464 4.270 1.222 0 U 3.986E+04 0.000E+00 e 0 29 31 #VC 1.00000 #SUP 5.31 465 4.274 4.270 0 U 1.092E+05 0.000E+00 e 0 29 29 #VC 1.00000 #SUP 1.00 468 4.014 8.343 0 U 1.931E+04 0.000E+00 e 0 4 3 #VC 1.00000 #SUP 7.13 470 4.012 1.742 0 U 2.675E+04 0.000E+00 e 0 4 63 #VC 1.00000 #SUP 5.22 471 4.007 8.075 0 U 1.541E+04 0.000E+00 e 0 4 16 #VC 1.00000 #SUP 3.54 472 4.013 0.910 0 U 7.080E+04 0.000E+00 e 0 4 65 #VC 1.00000 #SUP 4.72 473 4.012 0.961 0 U 3.531E+04 0.000E+00 e 0 4 62 #VC 1.00000 #SUP 5.08 474 4.006 4.006 0 U 8.102E+05 0.000E+00 e 0 33 33 #VC 0.39417 #SUP 1.00 4 4 #VC 0.36503 #SUP 1.00 10 10 #VC 0.24080 #SUP 1.00 475 4.010 1.613 0 U 3.126E+04 0.000E+00 e 0 4 64 #VC 1.00000 #SUP 5.21 476 3.898 8.175 0 U 8.776E+03 0.000E+00 e 0 26 9 #VC 1.00000 #SUP 2.94 478 3.899 7.961 0 U 5.057E+04 0.000E+00 e 0 26 25 #VC 1.00000 #SUP 6.09 479 3.899 7.697 0 U 1.739E+04 0.000E+00 e 0 26 35 #VC 1.00000 #SUP 6.12 480 3.898 8.075 0 U 5.974E+03 0.000E+00 e 0 26 16 #VC 1.00000 #SUP 4.82 481 3.902 3.778 0 U 8.308E+04 0.000E+00 e 0 26 27 #VC 1.00000 #SUP 3.25 482 3.894 3.894 0 U 6.702E+04 0.000E+00 e 0 26 26 #VC 0.74680 #SUP 1.00 34 34 #VC 0.25320 #SUP 1.00 483 8.057 0.900 0 U 3.854E+04 0.000E+00 e 0 21 52 #VC 1.00000 #SUP 6.36 485 8.056 7.912 0 U 4.718E+04 0.000E+00 e 0 21 28 #VC 1.00000 #SUP 6.23 486 8.057 8.339 0 U 3.433E+04 0.000E+00 e 0 21 3 #VC 1.00000 #SUP 7.33 487 8.057 4.039 0 U 2.232E+04 0.000E+00 e 0 21 30 #VC 1.00000 #SUP 4.70 488 8.060 3.724 0 U 4.095E+04 0.000E+00 e 0 21 22 #VC 1.00000 #SUP 6.32 489 8.057 2.057 0 U 6.260E+04 0.000E+00 e 0 21 53 #VC 1.00000 #SUP 6.64 490 8.057 4.270 0 U 4.041E+04 0.000E+00 e 0 21 29 #VC 1.00000 #SUP 6.38 491 8.057 8.057 0 U 8.747E+04 0.000E+00 e 0 21 21 #VC 0.97555 #SUP 1.00 16 16 #VC 0.02445 #SUP 1.00 492 8.563 4.201 0 U 4.817E+04 0.000E+00 e 0 91 49 #VC 1.00000 #SUP 7.29 493 8.563 3.976 0 U 5.745E+04 0.000E+00 e 0 91 84 #VC 1.00000 #SUP 7.07 494 8.557 0.967 0 U 1.879E+04 0.000E+00 e 0 91 60 #VC 1.00000 #SUP 7.74 495 8.563 8.563 0 U 5.490E+04 0.000E+00 e 0 91 91 #VC 1.00000 #SUP 1.00 496 8.563 1.712 0 U 3.655E+04 0.000E+00 e 0 91 75 #VC 1.00000 #SUP 7.55 497 8.563 1.901 0 U 3.066E+04 0.000E+00 e 0 91 48 #VC 1.00000 #SUP 7.43 499 8.563 0.936 0 U 2.427E+04 0.000E+00 e 0 91 61 #VC 1.00000 #SUP 7.00 500 0.908 8.342 0 U 7.179E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 501 0.909 7.966 0 U 2.545E+04 0.000E+00 e 0 82 25 #VC 1.00000 #SUP 6.78 502 0.909 1.994 0 U 1.635E+05 0.000E+00 e 0 82 69 #VC 1.00000 #SUP 6.00 503 0.912 1.825 0 U 2.534E+05 0.000E+00 e 0 82 71 #VC 1.00000 #SUP 5.26 504 0.909 7.701 0 U 8.751E+04 0.000E+00 e 0 82 35 #VC 1.00000 #SUP 7.98 505 0.909 1.569 0 U 2.151E+05 0.000E+00 e 0 82 70 #VC 1.00000 #SUP 5.33 506 0.909 0.909 0 U 6.033E+06 0.000E+00 e 0 65 65 #VC 0.37160 #SUP 1.00 82 82 #VC 0.37160 #SUP 1.00 52 52 #VC 0.22128 #SUP 1.00 133 133 #VC 0.02873 #SUP 1.00 61 61 #VC 0.00681 #SUP 1.00 507 0.905 4.196 0 U 4.364E+05 0.000E+00 e 0 82 36 #VC 1.00000 #SUP 6.00 510 1.215 1.215 0 U -1.203E+06 0.000E+00 e 0 88 88 #VC 0.38633 #SUP 1.00 31 31 #VC 0.30683 #SUP 1.00 59 59 #VC 0.30683 #SUP 1.00 511 1.219 2.061 0 U 4.260E+04 0.000E+00 e 0 88 85 #VC 1.00000 #SUP 3.26 512 1.707 4.198 0 U 6.801E+04 0.000E+00 e 0 75 49 #VC 1.00000 #SUP 5.57 513 1.712 0.968 0 U 1.790E+05 0.000E+00 e 0 75 60 #VC 1.00000 #SUP 4.96 514 1.710 8.559 0 U 3.006E+04 0.000E+00 e 0 75 91 #VC 1.00000 #SUP 7.55 515 1.700 1.700 0 U 1.926E+06 0.000E+00 e 0 75 75 #VC 0.64456 #SUP 1.00 132 132 #VC 0.35544 #SUP 1.00 516 1.711 8.664 0 U 3.089E+04 0.000E+00 e 0 75 1 #VC 1.00000 #SUP 8.43 517 1.700 1.900 0 U 2.201E+05 0.000E+00 e 0 75 48 #VC 1.00000 #SUP 5.98 519 1.708 0.934 0 U 1.160E+05 0.000E+00 e 0 75 61 #VC 1.00000 #SUP 5.57 520 2.085 3.973 0 U 7.903E+04 0.000E+00 e 0 85 84 #VC 1.00000 #SUP 4.32 522 2.059 1.219 0 U 3.266E+04 0.000E+00 e 0 85 88 #VC 1.00000 #SUP 3.26 523 2.083 2.083 0 U 5.138E+05 0.000E+00 e 0 85 85 #VC 1.00000 #SUP 1.00 524 8.670 4.198 0 U 7.347E+04 0.000E+00 e 0 1 49 #VC 1.00000 #SUP 9.28 525 8.670 7.910 0 U 6.117E+04 0.000E+00 e 0 1 28 #VC 1.00000 #SUP 7.01 526 8.670 3.976 0 U 1.279E+04 0.000E+00 e 0 1 84 #VC 1.00000 #SUP 7.98 527 8.670 3.800 0 U 9.202E+04 0.000E+00 e 0 1 5 #VC 1.00000 #SUP 5.14 528 8.670 4.072 0 U 1.083E+05 0.000E+00 e 0 1 2 #VC 1.00000 #SUP 5.14 529 8.670 0.967 0 U 2.608E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 530 8.670 2.072 0 U 9.663E+03 0.000E+00 e 0 1 85 #VC 1.00000 #SUP 7.76 531 8.670 1.223 0 U 6.934E+03 0.000E+00 e 0 1 59 #VC 1.00000 #SUP 8.88 532 8.670 4.270 0 U 1.133E+04 0.000E+00 e 0 1 29 #VC 1.00000 #SUP 3.17 533 8.670 1.707 0 U 3.568E+04 0.000E+00 e 0 1 75 #VC 1.00000 #SUP 8.43 534 8.670 8.664 0 U 4.108E+05 0.000E+00 e 0 1 1 #VC 1.00000 #SUP 1.00 535 8.670 1.900 0 U 2.676E+04 0.000E+00 e 0 1 48 #VC 1.00000 #SUP 9.45 536 1.900 4.198 0 U 6.731E+04 0.000E+00 e 0 48 49 #VC 1.00000 #SUP 5.36 537 1.903 7.915 0 U 6.332E+03 0.000E+00 e 0 48 28 #VC 1.00000 #SUP 4.15 539 1.903 8.559 0 U 2.279E+04 0.000E+00 e 0 48 91 #VC 1.00000 #SUP 7.43 540 1.904 1.705 0 U 1.901E+05 0.000E+00 e 0 48 75 #VC 1.00000 #SUP 5.98 541 1.902 8.664 0 U 2.296E+04 0.000E+00 e 0 48 1 #VC 1.00000 #SUP 9.45 542 1.900 1.900 0 U 4.981E+06 0.000E+00 e 0 48 48 #VC 0.68447 #SUP 1.00 67 67 #VC 0.31553 #SUP 1.00 545 1.911 8.180 0 U 1.165E+05 0.000E+00 e 0 67 9 #VC 1.00000 #SUP 6.92 546 1.916 8.339 0 U 5.379E+03 0.000E+00 e 0 67 3 #VC 1.00000 #SUP 3.35 547 1.906 7.965 0 U 7.740E+03 0.000E+00 e 0 67 25 #VC 1.00000 #SUP 4.88 548 1.925 4.055 0 U 1.269E+05 0.000E+00 e 0 67 17 #VC 1.00000 #SUP 5.18 549 1.919 0.847 0 U 1.856E+05 0.000E+00 e 0 67 66 #VC 1.00000 #SUP 5.18 550 1.919 7.699 0 U 2.102E+04 0.000E+00 e 0 67 35 #VC 1.00000 #SUP 6.66 551 1.920 8.081 0 U 1.373E+05 0.000E+00 e 0 67 16 #VC 1.00000 #SUP 6.89 552 1.911 1.528 0 U 1.728E+05 0.000E+00 e 0 67 68 #VC 1.00000 #SUP 5.07 553 1.911 1.911 0 U -3.038E+06 0.000E+00 e 0 67 67 #VC 0.68447 #SUP 1.00 48 48 #VC 0.31553 #SUP 1.00 554 1.220 4.198 0 U 1.708E+04 0.000E+00 e 0 59 49 #VC 1.00000 #SUP 5.34 556 1.229 8.562 0 U 3.925E+03 0.000E+00 e 0 59 91 #VC 1.00000 #SUP 7.63 558 1.218 1.895 0 U 1.346E+04 0.000E+00 e 0 59 48 #VC 1.00000 #SUP 5.11 559 1.209 1.209 0 U 8.539E+06 0.000E+00 e 0 59 59 #VC 0.45618 #SUP 1.00 88 88 #VC 0.36231 #SUP 1.00 31 31 #VC 0.18151 #SUP 1.00 563 4.196 1.994 0 U 2.042E+04 0.000E+00 e 0 36 69 #VC 1.00000 #SUP 6.00 564 4.196 1.821 0 U 9.885E+03 0.000E+00 e 0 36 71 #VC 1.00000 #SUP 5.40 565 4.196 7.694 0 U 1.288E+04 0.000E+00 e 0 36 35 #VC 1.00000 #SUP 7.98 566 4.196 8.075 0 U 8.824E+03 0.000E+00 e 0 36 16 #VC 1.00000 #SUP 7.90 567 4.196 1.569 0 U 2.118E+04 0.000E+00 e 0 36 70 #VC 1.00000 #SUP 5.30 568 4.198 0.902 0 U 9.955E+04 0.000E+00 e 0 36 82 #VC 1.00000 #SUP 6.00 569 4.198 4.196 0 U 1.571E+06 0.000E+00 e 0 36 36 #VC 0.33546 #SUP 1.00 49 49 #VC 0.33546 #SUP 1.00 41 41 #VC 0.32908 #SUP 1.00 570 1.612 8.341 0 U 5.206E+04 0.000E+00 e 0 64 3 #VC 1.00000 #SUP 7.26 571 1.610 7.960 0 U 3.217E+04 0.000E+00 e 0 64 25 #VC 1.00000 #SUP 6.33 572 1.612 1.736 0 U 1.509E+05 0.000E+00 e 0 64 63 #VC 1.00000 #SUP 5.48 574 1.604 0.967 0 U 9.540E+04 0.000E+00 e 0 64 62 #VC 1.00000 #SUP 5.28 575 1.614 4.006 0 U 1.001E+05 0.000E+00 e 0 64 4 #VC 1.00000 #SUP 5.21 576 1.607 1.607 0 U 4.336E+05 0.000E+00 e 0 64 64 #VC 1.00000 #SUP 1.00 578 4.004 7.180 0 U 9.564E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 579 4.004 7.590 0 U 1.617E+04 0.000E+00 e 0 33 40 #VC 1.00000 #SUP 4.26 581 4.004 4.004 0 U -2.089E+05 0.000E+00 e 0 33 33 #VC 0.39604 #SUP 1.00 4 4 #VC 0.31454 #SUP 1.00 10 10 #VC 0.28943 #SUP 1.00 584 0.934 8.559 0 U 1.668E+04 0.000E+00 e 0 61 91 #VC 1.00000 #SUP 7.00 587 0.926 1.214 0 U 1.142E+05 0.000E+00 e 0 61 59 #VC 1.00000 #SUP 4.70 588 0.934 0.934 0 U 6.525E+06 0.000E+00 e 0 61 61 #VC 0.91233 #SUP 1.00 83 83 #VC 0.05425 #SUP 1.00 82 82 #VC 0.01671 #SUP 1.00 65 65 #VC 0.01671 #SUP 1.00 589 8.083 1.565 0 U 3.132E+04 0.000E+00 e 0 16 70 #VC 1.00000 #SUP 6.84 590 1.575 8.076 0 U 2.936E+04 0.000E+00 e 0 70 16 #VC 1.00000 #SUP 6.84 591 2.946 0.916 0 U 6.806E+03 0.000E+00 e 0 50 65 #VC 1.00000 #SUP 2.91 592 0.916 2.940 0 U 1.289E+04 0.000E+00 e 0 65 50 #VC 1.00000 #SUP 2.91 593 1.929 0.890 0 U 2.966E+05 0.000E+00 e 0 73 133 #VC 1.00000 #SUP 4.37 594 0.891 1.924 0 U 3.158E+05 0.000E+00 e 0 133 73 #VC 1.00000 #SUP 4.37 595 8.184 0.884 0 U 2.891E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 596 0.889 8.184 0 U 3.163E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 597 1.613 3.781 0 U 1.074E+04 0.000E+00 e 0 64 5 #VC 1.00000 #SUP 2.25 598 3.784 1.608 0 U 4.910E+03 0.000E+00 e 0 5 64 #VC 1.00000 #SUP 2.25 599 7.495 2.940 0 U 1.467E+04 0.000E+00 e 0 143 50 #VC 1.00000 #SUP 1.92 600 2.953 7.478 0 U 6.679E+03 0.000E+00 e 0 50 143 #VC 1.00000 #SUP 1.92 601 0.902 4.268 0 U 0.000E+00 0.000E+00 e 0 82 29 #VC 1.00000 #SUP 2.23 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 . . H 1 H . . 6598.480 Hz . . . 599887000 . . 30544 1 stop_ save_