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 1toc_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.655 109.462 108.800 0.013 0.000 2.195 2 G HA2 -0.010 3.950 3.960 0.000 0.000 0.264 2 G HA3 -0.010 3.950 3.960 0.000 0.000 0.264 2 G C -0.546 174.367 174.900 0.021 0.000 0.765 2 G CA 1.318 46.427 45.100 0.015 0.000 0.974 2 G HN 1.152 nan 8.290 nan 0.000 0.444 3 L N -0.207 121.033 121.223 0.028 0.000 2.491 3 L HA 0.358 4.698 4.340 0.000 0.000 0.267 3 L C 0.506 177.408 176.870 0.052 0.000 0.971 3 L CA -0.815 54.048 54.840 0.038 0.000 0.857 3 L CB 1.606 43.682 42.059 0.030 0.000 1.226 3 L HN 0.163 nan 8.230 nan 0.000 0.408 4 R N 3.909 124.459 120.500 0.083 0.000 2.370 4 R HA 0.129 4.469 4.340 0.000 0.000 0.309 4 R C -1.744 174.615 176.300 0.099 0.000 1.059 4 R CA -1.498 54.675 56.100 0.122 0.000 0.981 4 R CB 0.579 31.018 30.300 0.232 0.000 0.972 4 R HN 0.294 nan 8.270 nan 0.000 0.437 5 P HA -0.190 nan 4.420 nan 0.000 0.211 5 P C 0.975 178.249 177.300 -0.044 0.000 1.179 5 P CA 1.082 64.184 63.100 0.004 0.000 0.910 5 P CB 0.147 31.842 31.700 -0.008 0.000 0.785 6 L N -2.958 118.201 121.223 -0.107 0.000 2.700 6 L HA -0.085 4.255 4.340 0.000 0.000 0.240 6 L C 0.960 177.449 176.870 -0.635 0.000 1.162 6 L CA 0.910 55.544 54.840 -0.344 0.000 0.874 6 L CB -0.261 41.549 42.059 -0.416 0.000 1.001 6 L HN -0.030 nan 8.230 nan 0.000 0.447 7 F N -2.301 117.649 119.950 -0.000 0.000 1.855 7 F HA 0.075 4.602 4.527 -0.000 0.000 0.228 7 F C 2.035 177.835 175.800 -0.000 0.000 1.236 7 F CA -0.301 57.700 58.000 -0.000 0.000 1.308 7 F CB -0.200 38.800 39.000 -0.000 0.000 1.877 7 F HN -0.293 nan 8.300 nan 0.000 0.272 8 E N 1.198 121.532 120.200 0.223 0.000 2.051 8 E HA -0.134 4.216 4.350 0.000 0.000 0.192 8 E C 1.899 178.542 176.600 0.071 0.000 0.991 8 E CA 1.413 57.883 56.400 0.116 0.000 0.799 8 E CB -0.155 29.594 29.700 0.083 0.000 0.748 8 E HN 0.141 nan 8.360 nan 0.000 0.449 9 K N 0.649 121.082 120.400 0.056 0.000 1.985 9 K HA -0.149 4.171 4.320 0.000 0.000 0.210 9 K C 2.118 178.727 176.600 0.015 0.000 1.047 9 K CA 1.136 57.440 56.287 0.027 0.000 0.932 9 K CB -0.388 32.122 32.500 0.016 0.000 0.716 9 K HN 0.044 nan 8.250 nan 0.000 0.439 10 K N 1.140 121.540 120.400 0.001 0.000 2.442 10 K HA -0.152 4.169 4.320 0.000 0.000 0.199 10 K C -0.105 176.500 176.600 0.008 0.000 1.044 10 K CA 0.849 57.126 56.287 -0.018 0.000 0.941 10 K CB 0.159 32.617 32.500 -0.071 0.000 0.759 10 K HN 0.159 nan 8.250 nan 0.000 0.472 11 Q N -1.231 118.591 119.800 0.037 0.000 2.504 11 Q HA -0.142 4.198 4.340 0.000 0.000 0.274 11 Q C -1.081 174.958 176.000 0.066 0.000 1.103 11 Q CA 0.735 56.566 55.803 0.048 0.000 0.962 11 Q CB -2.530 26.225 28.738 0.028 0.000 1.322 11 Q HN 0.136 nan 8.270 nan 0.000 0.500 12 V N 0.885 120.865 119.914 0.111 0.000 2.555 12 V HA 0.305 4.425 4.120 0.000 0.000 0.302 12 V C 0.401 176.661 176.094 0.277 0.000 1.038 12 V CA -0.730 61.661 62.300 0.152 0.000 0.887 12 V CB 1.074 32.965 31.823 0.113 0.000 0.991 12 V HN -0.293 nan 8.190 nan 0.000 0.434 13 Q N 1.615 121.524 119.800 0.182 0.000 2.665 13 Q HA 0.284 4.624 4.340 0.000 0.000 0.176 13 Q C -0.275 175.764 176.000 0.065 0.000 1.025 13 Q CA -0.840 55.021 55.803 0.098 0.000 0.953 13 Q CB 0.585 29.343 28.738 0.033 0.000 2.143 13 Q HN 0.174 nan 8.270 nan 0.000 0.464 14 E N 0.000 120.198 120.200 -0.003 0.000 2.725 14 E HA 0.000 4.350 4.350 0.000 0.000 0.291 14 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 14 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440