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 1hbt_1_I DATA FIRST_RESID 2 DATA SEQUENCE PRXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE GGGDYEPIPE E 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 52 G N 0.224 109.061 108.800 0.062 0.000 4.165 52 G HA2 0.228 4.187 3.960 -0.002 0.000 0.211 52 G HA3 0.228 4.187 3.960 -0.002 0.000 0.211 52 G C 1.978 176.915 174.900 0.060 0.000 1.469 52 G CA 1.734 46.868 45.100 0.057 0.000 0.964 52 G HN 2.257 nan 8.290 nan 0.000 0.613 53 G N -0.000 108.868 108.800 0.113 0.000 2.176 53 G HA2 0.224 4.183 3.960 -0.002 0.000 0.253 53 G HA3 0.224 4.183 3.960 -0.002 0.000 0.253 53 G C 1.490 176.406 174.900 0.027 0.000 0.979 53 G CA 1.131 46.299 45.100 0.114 0.000 0.641 53 G HN 2.253 nan 8.290 nan 0.000 0.530 54 G N 0.728 109.491 108.800 -0.061 0.000 2.843 54 G HA2 0.402 4.361 3.960 -0.002 0.000 0.275 54 G HA3 0.402 4.361 3.960 -0.002 0.000 0.275 54 G C 0.224 174.892 174.900 -0.387 0.000 0.709 54 G CA 0.576 45.574 45.100 -0.171 0.000 2.089 54 G HN 0.564 nan 8.290 nan 0.000 0.571 55 D N -0.205 120.048 120.400 -0.245 0.000 3.360 55 D HA -0.114 4.525 4.640 -0.002 0.000 0.192 55 D C 0.150 176.209 176.300 -0.403 0.000 1.037 55 D CA 1.621 55.478 54.000 -0.237 0.000 0.720 55 D CB 0.276 41.058 40.800 -0.030 0.000 1.140 55 D HN 0.448 nan 8.370 nan 0.000 0.529 56 Y N 0.753 121.053 120.300 -0.000 0.000 2.354 56 Y HA 0.269 4.819 4.550 -0.000 0.000 0.322 56 Y C 0.930 176.830 175.900 -0.000 0.000 1.253 56 Y CA -0.838 57.262 58.100 -0.000 0.000 1.272 56 Y CB 0.587 39.047 38.460 -0.000 0.000 1.255 56 Y HN 0.307 nan 8.280 nan 0.000 0.500 57 E N 2.439 122.724 120.200 0.142 0.000 2.313 57 E HA 0.275 4.624 4.350 -0.002 0.000 0.276 57 E C -2.399 174.253 176.600 0.088 0.000 1.031 57 E CA -1.896 54.553 56.400 0.082 0.000 0.857 57 E CB 0.501 30.234 29.700 0.055 0.000 1.040 57 E HN 0.385 nan 8.360 nan 0.000 0.408 58 P HA 0.013 nan 4.420 nan 0.000 0.267 58 P C -0.884 176.436 177.300 0.033 0.000 1.200 58 P CA 0.372 63.498 63.100 0.043 0.000 0.772 58 P CB 0.393 32.111 31.700 0.030 0.000 0.855 59 I N 4.658 125.241 120.570 0.022 0.000 2.304 59 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 59 I C -1.442 174.681 176.117 0.009 0.000 1.018 59 I CA -1.991 59.317 61.300 0.014 0.000 1.260 59 I CB 0.730 38.731 38.000 0.003 0.000 1.390 59 I HN 0.296 nan 8.210 nan 0.000 0.475 60 P HA 0.130 nan 4.420 nan 0.000 0.268 60 P C 0.665 177.967 177.300 0.004 0.000 1.204 60 P CA -0.042 63.062 63.100 0.007 0.000 0.768 60 P CB 0.816 32.520 31.700 0.007 0.000 0.842 61 E N 2.618 122.820 120.200 0.003 0.000 2.171 61 E HA -0.192 4.157 4.350 -0.002 0.000 0.197 61 E C 1.017 177.617 176.600 0.000 0.000 0.997 61 E CA 1.529 57.929 56.400 0.001 0.000 0.810 61 E CB -0.659 nan 29.700 nan 0.000 0.738 61 E HN 0.835 nan 8.360 nan 0.000 0.467 62 E N 0.000 120.201 120.200 0.001 0.000 2.725 62 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 62 E CA 0.000 56.401 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440