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 1d3d_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 0.000 174.782 174.900 -0.197 0.000 0.946 300 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 301 D N -0.620 119.702 120.400 -0.129 0.000 2.398 301 D HA 0.532 5.171 4.640 -0.001 0.000 0.247 301 D C -0.373 175.812 176.300 -0.190 0.000 1.227 301 D CA -0.397 53.549 54.000 -0.090 0.000 0.980 301 D CB 0.484 41.300 40.800 0.027 0.000 1.106 301 D HN 0.165 nan 8.370 nan 0.000 0.493 302 F N -0.715 119.235 119.950 -0.000 0.000 2.371 302 F HA 0.194 4.721 4.527 -0.000 0.000 0.329 302 F C 1.398 177.198 175.800 -0.000 0.000 1.107 302 F CA -0.695 57.305 58.000 -0.000 0.000 1.137 302 F CB 0.793 39.793 39.000 -0.000 0.000 1.214 302 F HN 0.343 nan 8.300 nan 0.000 0.536 303 E N 1.623 121.929 120.200 0.176 0.000 2.343 303 E HA 0.138 4.487 4.350 -0.001 0.000 0.269 303 E C -0.836 175.826 176.600 0.103 0.000 1.047 303 E CA -0.803 55.658 56.400 0.101 0.000 0.874 303 E CB 0.632 30.370 29.700 0.064 0.000 1.033 303 E HN 0.621 nan 8.360 nan 0.000 0.409 304 E N 3.596 123.835 120.200 0.065 0.000 2.465 304 E HA 0.092 4.442 4.350 -0.001 0.000 0.260 304 E C 0.110 176.734 176.600 0.039 0.000 0.980 304 E CA 0.155 56.583 56.400 0.047 0.000 0.927 304 E CB 0.101 29.820 29.700 0.031 0.000 0.934 304 E HN 0.430 nan 8.360 nan 0.000 0.459 305 I N -1.006 119.581 120.570 0.028 0.000 2.525 305 I HA 0.525 4.694 4.170 -0.001 0.000 0.301 305 I C -2.255 173.869 176.117 0.011 0.000 0.992 305 I CA -3.211 58.101 61.300 0.019 0.000 1.162 305 I CB 0.929 38.935 38.000 0.009 0.000 1.332 305 I HN 0.244 nan 8.210 nan 0.000 0.458 306 P HA -0.049 nan 4.420 nan 0.000 0.264 306 P C 0.273 177.574 177.300 0.002 0.000 1.173 306 P CA 0.273 63.376 63.100 0.005 0.000 0.761 306 P CB 0.544 32.247 31.700 0.005 0.000 0.794 307 E N 2.273 122.474 120.200 0.002 0.000 2.204 307 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 307 E C 0.542 177.140 176.600 -0.002 0.000 0.990 307 E CA 0.891 57.291 56.400 -0.000 0.000 0.821 307 E CB -0.217 29.483 29.700 0.001 0.000 0.750 307 E HN 0.450 nan 8.360 nan 0.000 0.477 311 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 311 Q HA 0.000 4.339 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