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 1l3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPGKNVNCTS GE 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 P HA 0.195 4.763 4.420 0.076 -0.103 0.273 2 P C 0.428 177.778 177.300 0.083 0.000 1.319 2 P CA -0.470 62.686 63.100 0.093 0.000 0.885 2 P CB -0.364 31.373 31.700 0.061 0.000 1.015 3 G N 6.742 115.582 108.800 0.066 0.000 2.596 3 G HA2 -0.373 3.604 3.960 0.029 0.000 0.304 3 G HA3 -0.373 3.603 3.960 0.026 0.000 0.304 3 G C -1.133 173.778 174.900 0.019 0.000 1.189 3 G CA 0.419 45.541 45.100 0.037 0.000 0.986 3 G HN 0.123 8.454 8.290 0.068 0.000 0.548 4 K N 2.750 123.147 120.400 -0.005 0.000 2.572 4 K HA 0.180 4.444 4.320 -0.094 0.000 0.244 4 K C -1.544 175.044 176.600 -0.020 0.000 0.965 4 K CA -0.818 55.440 56.287 -0.048 0.000 0.943 4 K CB -0.392 32.069 32.500 -0.065 0.000 1.154 4 K HN 0.263 8.518 8.250 0.008 0.000 0.447 5 N N 4.583 123.284 118.700 0.002 0.000 2.636 5 N HA 0.061 4.810 4.740 0.015 0.000 0.261 5 N C -2.422 173.138 175.510 0.084 0.000 1.195 5 N CA 0.479 53.551 53.050 0.037 0.000 0.902 5 N CB 2.654 41.172 38.487 0.052 0.000 1.627 5 N HN 0.213 8.591 8.380 -0.002 0.000 0.491 6 V N 0.020 119.974 119.914 0.067 0.000 2.568 6 V HA 0.541 4.743 4.120 0.138 0.000 0.276 6 V C -1.865 174.264 176.094 0.058 0.000 1.002 6 V CA -0.318 62.038 62.300 0.093 0.000 0.879 6 V CB -0.185 31.694 31.823 0.094 0.000 1.040 6 V HN 0.204 8.420 8.190 0.044 0.000 0.457 7 N N 7.687 126.420 118.700 0.055 0.000 3.225 7 N HA 0.067 4.826 4.740 0.032 0.000 0.250 7 N C -0.237 175.292 175.510 0.031 0.000 0.980 7 N CA 0.569 53.640 53.050 0.036 0.000 1.117 7 N CB 1.381 39.884 38.487 0.027 0.000 1.488 7 N HN 0.491 8.912 8.380 0.069 0.000 0.833 8 C N 2.723 122.040 119.300 0.028 0.000 2.407 8 C HA 0.316 4.785 4.460 0.015 0.000 0.328 8 C C -1.259 173.740 174.990 0.015 0.000 1.137 8 C CA -0.183 58.845 59.018 0.017 0.000 1.390 8 C CB 0.637 28.383 27.740 0.010 0.000 1.989 8 C HN 0.297 8.547 8.230 0.033 0.000 0.432 9 T N 1.300 115.856 114.554 0.005 0.000 2.933 9 T HA 0.260 4.600 4.350 -0.016 0.000 0.305 9 T C -0.285 174.366 174.700 -0.082 0.000 1.092 9 T CA -0.170 61.917 62.100 -0.021 0.000 1.008 9 T CB 1.668 70.547 68.868 0.019 0.000 1.102 9 T HN 0.141 8.382 8.240 0.001 0.000 0.469 10 S N 2.946 118.581 115.700 -0.108 0.000 3.249 10 S HA 0.177 4.548 4.470 -0.164 0.000 0.237 10 S C 0.448 174.919 174.600 -0.215 0.000 1.007 10 S CA 0.357 58.470 58.200 -0.145 0.000 0.811 10 S CB 1.066 64.213 63.200 -0.089 0.000 0.832 10 S HN 0.482 8.741 8.310 -0.085 0.000 0.573 11 G N 2.345 111.051 108.800 -0.157 0.000 2.880 11 G HA2 0.292 4.185 3.960 -0.241 0.000 0.303 11 G HA3 0.292 4.164 3.960 -0.147 0.000 0.303 11 G C -1.757 173.099 174.900 -0.073 0.000 2.853 11 G CA -0.142 44.863 45.100 -0.158 0.000 0.748 11 G HN -0.243 7.984 8.290 -0.105 0.000 0.349 12 E N 0.000 120.176 120.200 -0.041 0.000 2.725 12 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 12 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 12 E HN 0.000 8.433 8.360 -0.049 -0.102 0.440