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_F 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 0.000 176.594 176.519 0.126 0.000 1.175 3 W CA 0.000 57.347 57.345 0.003 0.000 1.226 3 W CB 0.000 29.481 29.460 0.035 0.000 1.126 4 W N 2.836 124.044 121.300 -0.154 0.000 3.022 4 W HA 0.764 5.424 4.660 0.000 0.000 0.335 4 W C -1.163 175.224 176.519 -0.220 0.000 1.133 4 W CA -0.926 56.277 57.345 -0.237 0.000 1.219 4 W CB 0.605 30.003 29.460 -0.103 0.000 1.409 4 W HN 0.091 nan 8.180 nan 0.000 0.507 5 S N 1.830 117.553 115.700 0.039 0.000 2.720 5 S HA 0.853 5.323 4.470 0.000 0.000 0.287 5 S C -1.259 173.383 174.600 0.070 0.000 1.168 5 S CA -1.077 57.116 58.200 -0.011 0.000 0.832 5 S CB 2.696 65.794 63.200 -0.170 0.000 1.166 5 S HN 0.614 nan 8.310 nan 0.000 0.493 6 E N -0.201 120.018 120.200 0.033 0.000 2.383 6 E HA 0.592 4.942 4.350 0.000 0.000 0.275 6 E C -1.270 175.331 176.600 0.001 0.000 0.918 6 E CA -1.034 55.383 56.400 0.027 0.000 0.764 6 E CB 2.319 32.050 29.700 0.053 0.000 1.252 6 E HN 0.723 nan 8.360 nan 0.000 0.449 7 V N 0.051 119.963 119.914 -0.003 0.000 2.532 7 V HA 0.691 4.811 4.120 0.000 0.000 0.295 7 V C -0.226 175.869 176.094 0.001 0.000 1.041 7 V CA -0.550 61.747 62.300 -0.005 0.000 0.926 7 V CB 1.386 33.204 31.823 -0.010 0.000 0.992 7 V HN 0.595 nan 8.190 nan 0.000 0.457 12 E N 0.372 120.620 120.200 0.082 0.000 2.343 12 E HA 0.606 4.956 4.350 0.000 0.000 0.269 12 E C -0.992 175.715 176.600 0.179 0.000 1.047 12 E CA 0.019 56.476 56.400 0.095 0.000 0.874 12 E CB 1.434 31.164 29.700 0.051 0.000 1.033 12 E HN 0.548 nan 8.360 nan 0.000 0.409 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 0.000 0.000 0.000 13 F HN 0.000 nan 8.300 nan 0.000 0.000