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 2buo_1_T DATA FIRST_RESID 1 DATA SEQUENCE ITFEDLLDYY GP 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.136 176.117 0.031 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 2 T N -0.878 113.701 114.554 0.042 0.000 2.938 2 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 2 T C 0.381 175.164 174.700 0.138 0.000 1.028 2 T CA -0.385 61.767 62.100 0.086 0.000 1.005 2 T CB 1.591 70.502 68.868 0.072 0.000 1.157 2 T HN 0.713 nan 8.240 nan 0.000 0.550 3 F N 0.950 120.915 119.950 0.024 0.000 2.234 3 F HA 0.083 4.609 4.527 -0.002 0.000 0.299 3 F C 2.180 178.008 175.800 0.048 0.000 1.087 3 F CA 1.314 59.337 58.000 0.038 0.000 1.340 3 F CB -0.608 38.411 39.000 0.032 0.000 1.031 3 F HN 0.778 nan 8.300 nan 0.000 0.500 4 E N -0.228 119.943 120.200 -0.048 0.000 2.153 4 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 4 E C 1.726 178.254 176.600 -0.119 0.000 0.988 4 E CA 1.226 57.543 56.400 -0.138 0.000 0.811 4 E CB -0.206 29.477 29.700 -0.028 0.000 0.746 4 E HN 0.439 nan 8.360 nan 0.000 0.466 5 D N 0.704 121.070 120.400 -0.057 0.000 2.144 5 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 5 D C 2.070 178.346 176.300 -0.040 0.000 0.978 5 D CA 0.735 54.712 54.000 -0.039 0.000 0.833 5 D CB -0.072 40.711 40.800 -0.029 0.000 0.961 5 D HN 0.182 nan 8.370 nan 0.000 0.470 6 L N 0.339 121.534 121.223 -0.047 0.000 2.056 6 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 6 L C 2.599 179.484 176.870 0.026 0.000 1.078 6 L CA 0.607 55.474 54.840 0.046 0.000 0.749 6 L CB -0.368 41.772 42.059 0.135 0.000 0.901 6 L HN 0.027 nan 8.230 nan 0.000 0.433 7 L N -0.374 120.714 121.223 -0.225 0.000 2.017 7 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 7 L C 2.265 179.095 176.870 -0.067 0.000 1.073 7 L CA 1.234 55.951 54.840 -0.205 0.000 0.745 7 L CB -0.607 41.236 42.059 -0.360 0.000 0.894 7 L HN 0.313 nan 8.230 nan 0.000 0.432 8 D N -1.226 119.137 120.400 -0.061 0.000 2.178 8 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 8 D C 1.874 178.161 176.300 -0.022 0.000 0.974 8 D CA 1.140 55.120 54.000 -0.034 0.000 0.841 8 D CB -0.089 40.695 40.800 -0.025 0.000 0.953 8 D HN 0.310 nan 8.370 nan 0.000 0.478 9 Y N 0.164 120.362 120.300 -0.170 0.000 2.133 9 Y HA -0.229 4.323 4.550 0.003 0.000 0.287 9 Y C 1.878 177.588 175.900 -0.317 0.000 1.134 9 Y CA 1.587 59.509 58.100 -0.297 0.000 1.133 9 Y CB -0.407 37.761 38.460 -0.485 0.000 0.987 9 Y HN -0.039 nan 8.280 nan 0.000 0.502 10 Y N -0.741 119.573 120.300 0.022 0.000 2.389 10 Y HA 0.190 4.739 4.550 -0.002 0.000 0.292 10 Y C 2.135 177.995 175.900 -0.067 0.000 1.117 10 Y CA 0.004 58.072 58.100 -0.052 0.000 1.195 10 Y CB -0.778 37.709 38.460 0.045 0.000 1.076 10 Y HN 0.085 nan 8.280 nan 0.000 0.548 11 G N 0.276 109.133 108.800 0.095 0.000 2.394 11 G HA2 0.189 4.149 3.960 -0.000 0.000 0.256 11 G HA3 0.189 4.149 3.960 -0.000 0.000 0.256 11 G C -1.764 173.131 174.900 -0.009 0.000 1.504 11 G CA -0.323 44.793 45.100 0.027 0.000 1.051 11 G HN 0.112 nan 8.290 nan 0.000 0.550 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 12 P CB 0.000 31.695 31.700 -0.008 0.000 0.726