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_H 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 0.000 176.337 176.519 -0.303 0.000 1.175 3 W CA 0.000 57.067 57.345 -0.463 0.000 1.226 3 W CB 0.000 29.037 29.460 -0.705 0.000 1.126 4 W N 1.050 122.404 121.300 0.089 0.000 1.259 4 W HA 0.397 5.057 4.660 -0.000 0.000 0.143 4 W C -0.083 176.419 176.519 -0.029 0.000 0.656 4 W CA 0.824 58.123 57.345 -0.077 0.000 0.642 4 W CB -0.859 28.434 29.460 -0.278 0.000 0.641 4 W HN 0.376 nan 8.180 nan 0.000 0.504 5 S N 0.247 116.173 115.700 0.376 0.000 2.694 5 S HA 0.295 4.765 4.470 -0.000 0.000 0.287 5 S C -0.761 173.985 174.600 0.244 0.000 1.143 5 S CA -0.142 58.219 58.200 0.269 0.000 1.264 5 S CB 0.110 63.436 63.200 0.209 0.000 1.264 5 S HN 0.891 nan 8.310 nan 0.000 0.421 6 E N -0.620 119.678 120.200 0.163 0.000 7.515 6 E HA 0.065 4.415 4.350 -0.000 0.000 0.265 6 E C -0.941 175.711 176.600 0.087 0.000 0.812 6 E CA 0.328 56.799 56.400 0.119 0.000 1.543 6 E CB -1.046 28.739 29.700 0.141 0.000 0.907 6 E HN 1.723 nan 8.360 nan 0.000 0.262 7 V N 1.674 121.627 119.914 0.064 0.000 2.581 7 V HA 0.859 4.979 4.120 -0.000 0.000 0.303 7 V C 0.236 176.356 176.094 0.043 0.000 1.041 7 V CA -0.677 61.653 62.300 0.050 0.000 0.907 7 V CB 1.949 33.796 31.823 0.040 0.000 0.994 7 V HN 0.574 nan 8.190 nan 0.000 0.442 12 E N 0.301 120.554 120.200 0.089 0.000 2.349 12 E HA 0.598 4.948 4.350 -0.000 0.000 0.265 12 E C -1.021 175.698 176.600 0.199 0.000 1.064 12 E CA -0.039 56.426 56.400 0.108 0.000 0.886 12 E CB 1.374 31.114 29.700 0.067 0.000 1.036 12 E HN 0.525 nan 8.360 nan 0.000 0.413 13 F N 0.000 119.953 119.950 0.006 0.000 0.000 13 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 13 F CA 0.000 58.003 58.000 0.005 0.000 0.000 13 F CB 0.000 39.003 39.000 0.005 0.000 0.000 13 F HN 0.000 nan 8.300 nan 0.000 0.000