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 1sna_1_C DATA FIRST_RESID 301 DATA SEQUENCE YRIXSYDFXD ELXKLLRQAX G 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 301 Y HA 0.000 nan 4.550 nan 0.000 0.201 301 Y C 0.000 176.008 175.900 0.180 0.000 1.272 301 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 301 Y CB 0.000 38.573 38.460 0.188 0.000 1.050 302 R N 1.987 122.619 120.500 0.221 0.000 2.460 302 R HA 0.755 5.095 4.340 -0.000 0.000 0.303 302 R C -0.386 176.024 176.300 0.183 0.000 0.968 302 R CA -0.632 55.593 56.100 0.208 0.000 0.889 302 R CB 1.976 32.346 30.300 0.117 0.000 1.123 302 R HN 0.389 nan 8.270 nan 0.000 0.455 306 Y N 3.509 123.845 120.300 0.060 0.000 2.402 306 Y HA 0.426 4.976 4.550 -0.000 0.000 0.333 306 Y C -0.328 175.647 175.900 0.125 0.000 1.076 306 Y CA 0.107 58.259 58.100 0.086 0.000 1.299 306 Y CB 0.602 39.120 38.460 0.096 0.000 1.197 306 Y HN 0.187 nan 8.280 nan 0.000 0.517 307 D N 8.026 128.285 120.400 -0.235 0.000 2.671 307 D HA -0.034 4.605 4.640 -0.000 0.000 0.228 307 D C 0.079 176.343 176.300 -0.059 0.000 1.102 307 D CA 0.302 54.236 54.000 -0.110 0.000 1.044 307 D CB -0.843 39.859 40.800 -0.163 0.000 1.113 307 D HN 0.402 nan 8.370 nan 0.000 0.480 311 E N 0.917 121.008 120.200 -0.182 0.000 2.150 311 E HA -0.029 4.320 4.350 -0.000 0.000 0.193 311 E C 1.320 177.788 176.600 -0.220 0.000 0.985 311 E CA 0.235 56.532 56.400 -0.172 0.000 0.814 311 E CB 0.037 29.660 29.700 -0.127 0.000 0.752 311 E HN 0.232 nan 8.360 nan 0.000 0.466 315 L N 2.155 123.340 121.223 -0.064 0.000 2.042 315 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 315 L C 2.345 179.192 176.870 -0.039 0.000 1.076 315 L CA 1.519 56.331 54.840 -0.047 0.000 0.749 315 L CB -0.475 41.551 42.059 -0.054 0.000 0.893 315 L HN 0.263 nan 8.230 nan 0.000 0.432 316 L N -0.563 120.632 121.223 -0.048 0.000 2.046 316 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 316 L C 2.860 179.713 176.870 -0.027 0.000 1.077 316 L CA 1.196 56.014 54.840 -0.035 0.000 0.747 316 L CB -0.509 41.526 42.059 -0.040 0.000 0.896 316 L HN 0.266 nan 8.230 nan 0.000 0.432 317 R N 0.072 120.554 120.500 -0.029 0.000 2.066 317 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 317 R C 2.325 178.614 176.300 -0.018 0.000 1.131 317 R CA 1.486 57.573 56.100 -0.022 0.000 0.955 317 R CB -0.074 30.212 30.300 -0.024 0.000 0.851 317 R HN 0.414 nan 8.270 nan 0.000 0.432 318 Q N 0.142 119.930 119.800 -0.020 0.000 2.084 318 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 318 Q C 0.951 176.943 176.000 -0.012 0.000 0.978 318 Q CA 1.059 56.853 55.803 -0.015 0.000 0.844 318 Q CB -0.131 28.598 28.738 -0.015 0.000 0.898 318 Q HN 0.362 nan 8.270 nan 0.000 0.426 321 G N 0.000 108.795 108.800 -0.008 0.000 5.446 321 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 321 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 321 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 321 G HN 0.000 nan 8.290 nan 0.000 0.925