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 3fp7_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFCLEPPY TGPCK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.182 176.300 -0.197 0.000 0.893 1 R CA 0.000 56.022 56.100 -0.131 0.000 0.921 1 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 2 P HA 0.068 nan 4.420 nan 0.000 0.267 2 P C -0.114 176.889 177.300 -0.496 0.000 1.200 2 P CA -0.051 62.766 63.100 -0.471 0.000 0.772 2 P CB 0.556 31.718 31.700 -0.895 0.000 0.855 3 D N 1.901 122.127 120.400 -0.290 0.000 2.149 3 D HA -0.246 4.395 4.640 0.001 0.000 0.198 3 D C 1.472 177.699 176.300 -0.122 0.000 0.990 3 D CA 1.424 55.334 54.000 -0.151 0.000 0.839 3 D CB -1.090 39.689 40.800 -0.035 0.000 0.948 3 D HN 0.526 nan 8.370 nan 0.000 0.460 4 F N 0.575 120.519 119.950 -0.010 0.000 2.333 4 F HA 0.006 4.534 4.527 0.001 0.000 0.300 4 F C 1.972 177.770 175.800 -0.003 0.000 1.083 4 F CA -0.224 57.770 58.000 -0.011 0.000 1.395 4 F CB -1.250 37.742 39.000 -0.013 0.000 1.056 4 F HN 0.015 nan 8.300 nan 0.000 0.529 5 C N 1.263 120.394 119.300 -0.282 0.000 2.432 5 C HA 0.034 4.495 4.460 0.001 0.000 0.282 5 C C 2.576 177.544 174.990 -0.037 0.000 1.388 5 C CA 0.442 59.389 59.018 -0.119 0.000 1.777 5 C CB -1.516 26.071 27.740 -0.255 0.000 1.882 5 C HN 0.586 nan 8.230 nan 0.000 0.520 6 L N 0.054 121.249 121.223 -0.047 0.000 2.592 6 L HA 0.127 4.467 4.340 0.001 0.000 0.227 6 L C 0.739 177.617 176.870 0.014 0.000 1.127 6 L CA 0.472 55.301 54.840 -0.019 0.000 0.884 6 L CB -0.362 41.676 42.059 -0.035 0.000 1.065 6 L HN 0.278 nan 8.230 nan 0.000 0.457 7 E N 1.058 121.283 120.200 0.043 0.000 2.313 7 E HA 0.303 4.654 4.350 0.001 0.000 0.272 7 E C -2.010 174.628 176.600 0.064 0.000 1.038 7 E CA -1.941 54.491 56.400 0.054 0.000 0.863 7 E CB 0.429 30.169 29.700 0.067 0.000 1.060 7 E HN -0.066 nan 8.360 nan 0.000 0.402 8 P HA 0.127 nan 4.420 nan 0.000 0.269 8 P C -2.288 175.072 177.300 0.101 0.000 1.215 8 P CA -0.854 62.288 63.100 0.070 0.000 0.780 8 P CB -0.332 31.409 31.700 0.067 0.000 0.898 9 P HA -0.031 nan 4.420 nan 0.000 0.265 9 P C -1.317 176.075 177.300 0.153 0.000 1.193 9 P CA 0.231 63.395 63.100 0.106 0.000 0.765 9 P CB 0.242 31.980 31.700 0.064 0.000 0.823 10 Y N 1.992 122.302 120.300 0.017 0.000 2.402 10 Y HA 0.206 4.757 4.550 0.000 0.000 0.332 10 Y C 1.388 177.291 175.900 0.005 0.000 0.960 10 Y CA -0.087 58.019 58.100 0.010 0.000 1.228 10 Y CB 1.045 39.510 38.460 0.009 0.000 1.120 10 Y HN 0.315 nan 8.280 nan 0.000 0.491 11 T N 3.919 118.252 114.554 -0.369 0.000 2.821 11 T HA 0.217 4.568 4.350 0.001 0.000 0.267 11 T C 0.753 175.149 174.700 -0.506 0.000 1.046 11 T CA 1.442 63.344 62.100 -0.330 0.000 1.139 11 T CB -0.764 67.973 68.868 -0.218 0.000 0.871 11 T HN 1.149 nan 8.240 nan 0.000 0.454 12 G N 1.397 109.574 108.800 -1.039 0.000 2.756 12 G HA2 -0.114 3.847 3.960 0.001 0.000 0.678 12 G HA3 -0.114 3.847 3.960 0.001 0.000 0.678 12 G C -1.859 172.850 174.900 -0.317 0.000 1.349 12 G CA -0.295 44.352 45.100 -0.755 0.000 0.847 12 G HN 0.182 nan 8.290 nan 0.000 0.548 13 P HA 0.126 nan 4.420 nan 0.000 0.231 13 P C 0.891 178.160 177.300 -0.052 0.000 1.168 13 P CA 0.714 63.776 63.100 -0.062 0.000 0.779 13 P CB 0.057 31.755 31.700 -0.004 0.000 0.844 14 C N 2.059 121.327 119.300 -0.054 0.000 2.629 14 C HA 0.221 4.682 4.460 0.001 0.000 0.410 14 C C 1.098 176.060 174.990 -0.046 0.000 1.339 14 C CA -0.126 58.869 59.018 -0.039 0.000 1.810 14 C CB -0.942 26.780 27.740 -0.029 0.000 2.549 14 C HN 0.235 nan 8.230 nan 0.000 0.589 15 K N 0.000 120.380 120.400 -0.034 0.000 0.000 15 K HA 0.000 4.321 4.320 0.001 0.000 0.000 15 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 15 K CB 0.000 32.484 32.500 -0.027 0.000 0.000 15 K HN 0.000 nan 8.250 nan 0.000 0.000