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 3c1k_1_B DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.261 176.300 -0.064 0.000 2.045 355 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 355 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 356 F N 2.361 122.311 119.950 -0.000 0.000 2.456 356 F HA 0.267 4.794 4.527 -0.000 0.000 0.358 356 F C 1.387 177.187 175.800 -0.000 0.000 1.095 356 F CA -0.301 57.699 58.000 -0.000 0.000 1.216 356 F CB 0.989 39.989 39.000 -0.000 0.000 1.125 356 F HN -0.158 nan 8.300 nan 0.000 0.549 357 E N 2.547 122.821 120.200 0.123 0.000 2.392 357 E HA 0.045 4.393 4.350 -0.004 0.000 0.264 357 E C -0.506 176.152 176.600 0.096 0.000 1.024 357 E CA -0.735 55.711 56.400 0.076 0.000 0.903 357 E CB 0.620 30.343 29.700 0.038 0.000 0.963 357 E HN 0.512 nan 8.360 nan 0.000 0.432 358 E N 2.643 122.880 120.200 0.063 0.000 2.418 358 E HA 0.145 4.493 4.350 -0.004 0.000 0.261 358 E C -0.056 176.571 176.600 0.045 0.000 1.070 358 E CA 0.355 56.785 56.400 0.050 0.000 0.931 358 E CB 0.348 30.068 29.700 0.033 0.000 0.954 358 E HN 0.419 nan 8.360 nan 0.000 0.439 359 I N -2.321 118.271 120.570 0.037 0.000 2.846 359 I HA 0.565 4.733 4.170 -0.004 0.000 0.307 359 I C -2.281 173.847 176.117 0.019 0.000 1.053 359 I CA -3.109 58.209 61.300 0.030 0.000 1.050 359 I CB 1.460 39.478 38.000 0.030 0.000 1.239 359 I HN 0.185 nan 8.210 nan 0.000 0.439 360 P HA 0.007 nan 4.420 nan 0.000 0.256 360 P C 0.289 177.594 177.300 0.008 0.000 1.173 360 P CA 0.323 63.430 63.100 0.011 0.000 0.768 360 P CB 0.501 32.207 31.700 0.010 0.000 0.758 361 E N 3.328 123.532 120.200 0.007 0.000 2.273 361 E HA -0.170 4.178 4.350 -0.004 0.000 0.198 361 E C 1.093 177.694 176.600 0.003 0.000 1.002 361 E CA 1.427 57.830 56.400 0.004 0.000 0.828 361 E CB -0.356 29.346 29.700 0.004 0.000 0.747 361 E HN 0.655 nan 8.360 nan 0.000 0.491 365 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 365 Q HA 0.000 4.338 4.340 -0.004 0.000 0.000 365 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 365 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 365 Q HN 0.000 nan 8.270 nan 0.000 0.000