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 1xn2_1_E DATA FIRST_RESID 3 DATA SEQUENCE WWSEVNXXAE F 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 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.501 176.519 -0.029 0.000 1.175 3 W CA 0.000 57.285 57.345 -0.100 0.000 1.226 3 W CB 0.000 29.472 29.460 0.020 0.000 1.126 4 W N 4.749 126.028 121.300 -0.035 0.000 2.613 4 W HA 0.418 5.078 4.660 -0.000 0.000 0.342 4 W C 0.287 176.660 176.519 -0.243 0.000 1.416 4 W CA 0.553 57.786 57.345 -0.187 0.000 1.335 4 W CB -0.321 29.098 29.460 -0.069 0.000 1.396 4 W HN -0.121 nan 8.180 nan 0.000 0.572 5 S N 2.666 118.253 115.700 -0.189 0.000 2.634 5 S HA 0.411 4.881 4.470 -0.000 0.000 0.261 5 S C -0.531 174.061 174.600 -0.013 0.000 1.271 5 S CA -0.355 57.730 58.200 -0.192 0.000 0.985 5 S CB 1.144 64.158 63.200 -0.311 0.000 0.968 5 S HN 0.740 nan 8.310 nan 0.000 0.568 6 E N 0.458 120.645 120.200 -0.021 0.000 2.388 6 E HA 0.435 4.785 4.350 -0.000 0.000 0.289 6 E C -1.589 175.006 176.600 -0.010 0.000 0.944 6 E CA -0.805 55.602 56.400 0.013 0.000 0.792 6 E CB 1.715 31.455 29.700 0.067 0.000 1.239 6 E HN 0.641 nan 8.360 nan 0.000 0.412 7 V N 1.667 121.573 119.914 -0.012 0.000 2.612 7 V HA 0.737 4.857 4.120 -0.000 0.000 0.301 7 V C -0.118 175.973 176.094 -0.004 0.000 1.046 7 V CA -0.602 61.690 62.300 -0.012 0.000 0.946 7 V CB 1.561 33.374 31.823 -0.016 0.000 1.003 7 V HN 0.644 nan 8.190 nan 0.000 0.459 12 E N 0.611 120.860 120.200 0.081 0.000 2.331 12 E HA 0.585 4.935 4.350 -0.000 0.000 0.272 12 E C -0.962 175.745 176.600 0.178 0.000 1.036 12 E CA 0.062 56.520 56.400 0.097 0.000 0.864 12 E CB 1.493 31.225 29.700 0.054 0.000 1.035 12 E HN 0.555 nan 8.360 nan 0.000 0.408 13 F N 0.000 119.950 119.950 -0.000 0.000 0.000 13 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 13 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 13 F CB 0.000 39.000 39.000 -0.001 0.000 0.000 13 F HN 0.000 nan 8.300 nan 0.000 0.000