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 1d3p_1_H DATA FIRST_RESID 300 DATA SEQUENCE GDFEEIPEEX LQ 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 300 G HA2 0.000 nan 3.960 nan 0.000 0.244 300 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 300 G C 0.000 174.803 174.900 -0.161 0.000 0.946 300 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 301 D N -0.366 119.981 120.400 -0.090 0.000 2.354 301 D HA 0.532 5.171 4.640 -0.001 0.000 0.247 301 D C -0.208 176.034 176.300 -0.097 0.000 1.138 301 D CA -0.395 53.593 54.000 -0.020 0.000 0.958 301 D CB 0.618 41.453 40.800 0.058 0.000 1.144 301 D HN 0.181 nan 8.370 nan 0.000 0.458 302 F N -0.642 119.308 119.950 -0.000 0.000 2.378 302 F HA 0.194 4.721 4.527 -0.000 0.000 0.319 302 F C 1.478 177.278 175.800 -0.000 0.000 1.155 302 F CA -0.566 57.434 58.000 -0.000 0.000 1.157 302 F CB 0.570 39.570 39.000 -0.000 0.000 1.252 302 F HN 0.380 nan 8.300 nan 0.000 0.550 303 E N 0.783 121.096 120.200 0.188 0.000 2.283 303 E HA 0.195 4.544 4.350 -0.001 0.000 0.271 303 E C -1.084 175.575 176.600 0.098 0.000 1.031 303 E CA -0.867 55.595 56.400 0.103 0.000 0.868 303 E CB 0.783 30.520 29.700 0.063 0.000 1.094 303 E HN 0.602 nan 8.360 nan 0.000 0.401 304 E N 3.539 123.776 120.200 0.061 0.000 2.493 304 E HA 0.084 4.433 4.350 -0.001 0.000 0.255 304 E C 0.106 176.729 176.600 0.037 0.000 0.999 304 E CA 0.136 56.563 56.400 0.043 0.000 0.934 304 E CB -0.128 29.590 29.700 0.030 0.000 0.940 304 E HN 0.422 nan 8.360 nan 0.000 0.473 305 I N -0.395 120.192 120.570 0.029 0.000 2.437 305 I HA 0.487 4.656 4.170 -0.001 0.000 0.298 305 I C -2.183 173.941 176.117 0.012 0.000 0.984 305 I CA -3.128 58.185 61.300 0.021 0.000 1.214 305 I CB 0.683 38.691 38.000 0.013 0.000 1.365 305 I HN 0.233 nan 8.210 nan 0.000 0.469 306 P HA -0.060 nan 4.420 nan 0.000 0.264 306 P C 0.313 177.615 177.300 0.003 0.000 1.173 306 P CA 0.263 63.367 63.100 0.006 0.000 0.761 306 P CB 0.538 32.242 31.700 0.006 0.000 0.794 307 E N 2.295 122.496 120.200 0.002 0.000 2.153 307 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 307 E C 0.576 177.175 176.600 -0.002 0.000 0.988 307 E CA 0.974 57.374 56.400 0.000 0.000 0.811 307 E CB -0.255 29.446 29.700 0.001 0.000 0.746 307 E HN 0.470 nan 8.360 nan 0.000 0.466 311 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 311 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 311 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 311 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481