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 2xc8_1_C DATA FIRST_RESID 126 DATA SEQUENCE KPPVIVEPQP VG 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 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K C 0.000 176.600 176.600 -0.000 0.000 0.988 126 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 127 P HA 0.195 4.615 4.420 -0.000 0.000 0.269 127 P C -2.587 174.713 177.300 -0.000 0.000 1.211 127 P CA -0.707 62.393 63.100 -0.000 0.000 0.781 127 P CB -0.311 31.390 31.700 -0.000 0.000 0.877 128 P HA 0.191 4.611 4.420 -0.000 0.000 0.281 128 P C -0.959 176.341 177.300 -0.000 0.000 1.264 128 P CA -0.565 62.535 63.100 -0.000 0.000 0.824 128 P CB 0.463 32.163 31.700 -0.000 0.000 1.092 129 V N 1.970 121.884 119.914 -0.000 0.000 2.572 129 V HA 0.008 4.128 4.120 -0.000 0.000 0.291 129 V C 0.787 176.881 176.094 -0.000 0.000 1.039 129 V CA -0.039 62.261 62.300 -0.000 0.000 1.055 129 V CB -0.304 31.519 31.823 -0.000 0.000 0.969 129 V HN 0.336 8.526 8.190 -0.000 0.000 0.482 130 I N 5.238 125.808 120.570 -0.000 0.000 2.471 130 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 130 I C 0.147 176.264 176.117 -0.000 0.000 1.079 130 I CA 0.672 61.972 61.300 -0.000 0.000 1.398 130 I CB 1.150 39.150 38.000 -0.000 0.000 1.403 130 I HN 0.311 8.521 8.210 -0.000 0.000 0.530 131 V N 6.907 126.821 119.914 -0.000 0.000 2.370 131 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 131 V C 0.226 176.320 176.094 -0.000 0.000 1.023 131 V CA -0.881 61.419 62.300 -0.000 0.000 0.857 131 V CB 1.131 32.954 31.823 -0.000 0.000 0.985 131 V HN 0.563 8.753 8.190 -0.000 0.000 0.443 132 E N 6.059 126.259 120.200 -0.000 0.000 2.373 132 E HA 0.274 4.624 4.350 -0.000 0.000 0.267 132 E C -2.076 174.524 176.600 -0.000 0.000 1.032 132 E CA -1.400 55.000 56.400 -0.000 0.000 0.889 132 E CB 0.596 30.296 29.700 -0.000 0.000 0.984 132 E HN 0.493 8.853 8.360 -0.000 0.000 0.425 133 P HA 0.067 4.487 4.420 -0.000 0.000 0.274 133 P C -0.320 176.980 177.300 -0.000 0.000 1.231 133 P CA -0.354 62.746 63.100 -0.000 0.000 0.790 133 P CB 0.722 32.422 31.700 -0.000 0.000 0.951 134 Q N 1.469 121.269 119.800 -0.000 0.000 2.340 134 Q HA 0.305 4.645 4.340 -0.000 0.000 0.249 134 Q C -1.861 174.139 176.000 -0.000 0.000 0.957 134 Q CA -1.240 54.563 55.803 -0.000 0.000 0.882 134 Q CB -0.641 28.097 28.738 -0.000 0.000 1.235 134 Q HN 0.405 8.675 8.270 -0.000 0.000 0.439 135 P HA 0.143 4.563 4.420 -0.000 0.000 0.279 135 P C -0.777 176.523 177.300 -0.000 0.000 1.239 135 P CA -0.556 62.544 63.100 -0.000 0.000 0.789 135 P CB 0.697 32.397 31.700 -0.000 0.000 0.933 136 V N 2.853 122.767 119.914 -0.000 0.000 2.470 136 V HA 0.576 4.696 4.120 -0.000 0.000 0.276 136 V C 0.410 176.504 176.094 -0.000 0.000 1.040 136 V CA 1.402 63.702 62.300 -0.000 0.000 1.008 136 V CB -0.450 31.373 31.823 -0.000 0.000 0.990 136 V HN 1.044 9.234 8.190 -0.000 0.000 0.477 137 G N 0.000 108.800 108.800 -0.000 0.000 5.446 137 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 137 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 137 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 137 G HN 0.000 8.290 8.290 -0.000 0.000 0.925