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 1p7q_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILKEPVHGV 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 0.000 176.116 176.117 -0.002 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 2 L N 2.095 123.316 121.223 -0.004 0.000 2.317 2 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 2 L C 0.413 177.280 176.870 -0.006 0.000 1.024 2 L CA -0.799 54.038 54.840 -0.005 0.000 0.810 2 L CB 1.510 43.563 42.059 -0.009 0.000 1.240 2 L HN 0.758 nan 8.230 nan 0.000 0.427 3 K N 3.779 124.177 120.400 -0.004 0.000 2.344 3 K HA 0.131 4.451 4.320 -0.000 0.000 0.260 3 K C -0.654 175.935 176.600 -0.018 0.000 0.988 3 K CA 0.117 56.403 56.287 -0.002 0.000 0.909 3 K CB 0.668 33.174 32.500 0.010 0.000 0.968 3 K HN 0.815 nan 8.250 nan 0.000 0.505 4 E N 2.112 122.298 120.200 -0.023 0.000 2.478 4 E HA 0.299 4.649 4.350 -0.000 0.000 0.293 4 E C -2.780 173.790 176.600 -0.049 0.000 1.011 4 E CA -1.374 54.994 56.400 -0.054 0.000 0.834 4 E CB 0.826 30.501 29.700 -0.042 0.000 1.226 4 E HN 0.548 nan 8.360 nan 0.000 0.419 5 P HA 0.292 nan 4.420 nan 0.000 0.278 5 P C -0.715 176.344 177.300 -0.402 0.000 1.258 5 P CA -0.696 62.270 63.100 -0.224 0.000 0.811 5 P CB 1.442 32.998 31.700 -0.241 0.000 1.063 6 V N 2.042 121.757 119.914 -0.332 0.000 2.617 6 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 6 V C -0.268 175.584 176.094 -0.404 0.000 1.048 6 V CA -0.492 61.647 62.300 -0.269 0.000 0.964 6 V CB 0.626 32.391 31.823 -0.098 0.000 1.004 6 V HN 0.587 nan 8.190 nan 0.000 0.466 7 H N 3.913 122.983 119.070 -0.000 0.000 2.573 7 H HA 0.501 5.057 4.556 -0.000 0.000 0.351 7 H C 0.312 175.640 175.328 -0.000 0.000 1.163 7 H CA -0.050 55.998 56.048 -0.000 0.000 1.205 7 H CB 1.918 31.680 29.762 -0.000 0.000 1.605 7 H HN 0.906 nan 8.280 nan 0.000 0.525 8 G N 1.108 109.979 108.800 0.117 0.000 2.432 8 G HA2 0.324 4.284 3.960 -0.000 0.000 0.257 8 G HA3 0.324 4.284 3.960 -0.000 0.000 0.257 8 G C 0.726 175.664 174.900 0.064 0.000 1.238 8 G CA -0.329 44.810 45.100 0.065 0.000 0.838 8 G HN 0.556 nan 8.290 nan 0.000 0.547 9 V N 0.000 119.939 119.914 0.042 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.318 62.300 0.029 0.000 1.235 9 V CB 0.000 31.834 31.823 0.019 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556