REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c27_1_H DATA FIRST_RESID 290 DATA SEQUENCE DFEEIPEEYL Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 290 D HA 0.000 nan 4.640 nan 0.000 0.175 290 D C 0.000 176.216 176.300 -0.140 0.000 2.045 290 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 290 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 291 F N 2.884 122.835 119.950 0.003 0.000 2.438 291 F HA 0.311 4.839 4.527 0.002 0.000 0.356 291 F C 0.983 176.786 175.800 0.006 0.000 1.099 291 F CA -0.314 57.687 58.000 0.003 0.000 1.185 291 F CB 0.983 39.984 39.000 0.002 0.000 1.115 291 F HN -0.134 nan 8.300 nan 0.000 0.526 292 E N 3.747 124.039 120.200 0.152 0.000 2.414 292 E HA -0.009 4.347 4.350 0.010 0.000 0.263 292 E C -0.196 176.478 176.600 0.124 0.000 1.000 292 E CA -0.510 55.953 56.400 0.105 0.000 0.914 292 E CB 0.499 30.240 29.700 0.068 0.000 0.948 292 E HN 0.714 nan 8.360 nan 0.000 0.444 293 E N 4.338 124.592 120.200 0.089 0.000 2.398 293 E HA 0.121 4.477 4.350 0.010 0.000 0.263 293 E C 0.216 176.864 176.600 0.080 0.000 1.046 293 E CA -0.363 56.085 56.400 0.079 0.000 0.908 293 E CB 0.531 30.266 29.700 0.059 0.000 0.963 293 E HN 0.475 nan 8.360 nan 0.000 0.431 294 I N -1.374 119.247 120.570 0.085 0.000 2.676 294 I HA 0.489 4.664 4.170 0.010 0.000 0.309 294 I C -2.083 174.115 176.117 0.135 0.000 0.990 294 I CA -3.042 58.324 61.300 0.110 0.000 1.168 294 I CB 0.990 39.055 38.000 0.108 0.000 1.343 294 I HN 0.447 nan 8.210 nan 0.000 0.482 295 P HA 0.035 nan 4.420 nan 0.000 0.269 295 P C -0.390 176.964 177.300 0.091 0.000 1.217 295 P CA 0.089 63.262 63.100 0.122 0.000 0.783 295 P CB 0.673 32.460 31.700 0.145 0.000 0.898 296 E N -0.097 120.079 120.200 -0.040 0.000 2.490 296 E HA -0.035 4.320 4.350 0.010 0.000 0.209 296 E C 0.830 177.351 176.600 -0.131 0.000 0.971 296 E CA -0.114 56.260 56.400 -0.042 0.000 0.988 296 E CB -0.255 29.437 29.700 -0.014 0.000 1.029 296 E HN 0.157 nan 8.360 nan 0.000 0.496 297 E N 0.984 121.025 120.200 -0.265 0.000 2.434 297 E HA -0.288 4.068 4.350 0.010 0.000 0.245 297 E C 1.123 177.484 176.600 -0.398 0.000 1.097 297 E CA 2.683 58.804 56.400 -0.466 0.000 1.123 297 E CB -0.758 28.369 29.700 -0.955 0.000 0.977 297 E HN 0.557 nan 8.360 nan 0.000 0.480 298 Y N -1.470 118.827 120.300 -0.005 0.000 2.517 298 Y HA 0.179 4.733 4.550 0.007 0.000 0.281 298 Y C 1.006 176.898 175.900 -0.012 0.000 1.125 298 Y CA 0.063 58.158 58.100 -0.008 0.000 1.283 298 Y CB 0.120 38.575 38.460 -0.009 0.000 1.042 298 Y HN -0.056 nan 8.280 nan 0.000 0.547 299 L N 1.001 122.281 121.223 0.095 0.000 2.939 299 L HA 0.107 4.453 4.340 0.010 0.000 0.239 299 L C 0.440 177.325 176.870 0.026 0.000 1.325 299 L CA 0.015 54.887 54.840 0.054 0.000 1.170 299 L CB -1.144 40.937 42.059 0.037 0.000 1.538 299 L HN 0.079 nan 8.230 nan 0.000 0.452 300 Q N 0.000 119.817 119.800 0.028 0.000 0.000 300 Q HA 0.000 4.346 4.340 0.010 0.000 0.000 300 Q CA 0.000 55.810 55.803 0.012 0.000 0.000 300 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 300 Q HN 0.000 nan 8.270 nan 0.000 0.000