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 3o6l_1_C DATA FIRST_RESID 2 DATA SEQUENCE EPVDPKLEPW KHPGS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.592 176.600 -0.013 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 P HA -0.068 nan 4.420 nan 0.000 0.213 3 P C 1.233 178.525 177.300 -0.013 0.000 1.176 3 P CA 2.300 65.393 63.100 -0.011 0.000 0.919 3 P CB 0.367 32.062 31.700 -0.009 0.000 0.791 4 V N -3.335 116.570 119.914 -0.015 0.000 5.132 4 V HA -0.015 4.105 4.120 0.000 0.000 0.130 4 V C -0.618 175.465 176.094 -0.018 0.000 1.288 4 V CA 0.642 62.934 62.300 -0.015 0.000 0.774 4 V CB -0.362 31.453 31.823 -0.013 0.000 0.890 4 V HN 0.221 nan 8.190 nan 0.000 0.660 5 D N 1.290 121.677 120.400 -0.022 0.000 2.529 5 D HA 0.338 4.978 4.640 0.000 0.000 0.273 5 D C -1.959 174.321 176.300 -0.033 0.000 1.197 5 D CA -0.630 53.354 54.000 -0.027 0.000 1.070 5 D CB 0.867 41.649 40.800 -0.030 0.000 1.134 5 D HN 0.281 nan 8.370 nan 0.000 0.590 6 P HA 0.051 nan 4.420 nan 0.000 0.236 6 P C -0.333 176.931 177.300 -0.060 0.000 1.177 6 P CA 0.349 63.420 63.100 -0.048 0.000 0.773 6 P CB 0.167 31.835 31.700 -0.053 0.000 0.878 7 K N -1.250 119.112 120.400 -0.064 0.000 3.167 7 K HA -0.138 4.182 4.320 0.000 0.000 0.272 7 K C -0.401 176.141 176.600 -0.098 0.000 1.137 7 K CA 0.108 56.355 56.287 -0.067 0.000 0.800 7 K CB -2.099 30.370 32.500 -0.051 0.000 1.253 7 K HN 0.253 nan 8.250 nan 0.000 0.497 8 L N 0.628 121.772 121.223 -0.132 0.000 2.358 8 L HA 0.315 4.656 4.340 0.000 0.000 0.268 8 L C 0.884 177.599 176.870 -0.260 0.000 1.032 8 L CA -0.834 53.881 54.840 -0.208 0.000 0.805 8 L CB 1.141 43.063 42.059 -0.228 0.000 1.253 8 L HN 0.093 nan 8.230 nan 0.000 0.452 9 E N 1.240 121.193 120.200 -0.412 0.000 2.374 9 E HA 0.080 4.430 4.350 0.000 0.000 0.260 9 E C -1.722 174.556 176.600 -0.537 0.000 1.101 9 E CA -1.306 54.815 56.400 -0.465 0.000 0.907 9 E CB 0.554 29.863 29.700 -0.651 0.000 1.014 9 E HN 0.330 nan 8.360 nan 0.000 0.427 10 P HA -0.162 nan 4.420 nan 0.000 0.221 10 P C 0.210 177.411 177.300 -0.165 0.000 1.145 10 P CA 1.073 64.076 63.100 -0.162 0.000 0.795 10 P CB 0.114 31.816 31.700 0.003 0.000 0.775 11 W N -2.148 119.082 121.300 -0.116 0.000 3.220 11 W HA 0.325 4.985 4.660 0.000 0.000 0.328 11 W C -0.159 176.192 176.519 -0.280 0.000 1.205 11 W CA -0.328 56.915 57.345 -0.170 0.000 1.773 11 W CB -0.525 28.879 29.460 -0.093 0.000 1.086 11 W HN -0.203 nan 8.180 nan 0.000 0.622 12 K N 1.934 121.962 120.400 -0.619 0.000 2.218 12 K HA 0.150 4.470 4.320 0.000 0.000 0.276 12 K C -0.972 175.360 176.600 -0.447 0.000 1.022 12 K CA -0.452 55.531 56.287 -0.507 0.000 0.946 12 K CB 0.927 33.093 32.500 -0.556 0.000 1.000 12 K HN 0.043 nan 8.250 nan 0.000 0.468 13 H N 1.994 121.037 119.070 -0.044 0.000 2.517 13 H HA 0.209 4.765 4.556 0.000 0.000 0.317 13 H C -1.895 173.407 175.328 -0.043 0.000 1.080 13 H CA -1.654 54.380 56.048 -0.025 0.000 1.301 13 H CB 0.278 30.046 29.762 0.009 0.000 1.425 13 H HN 0.288 nan 8.280 nan 0.000 0.471 14 P HA 0.082 nan 4.420 nan 0.000 0.264 14 P C 0.591 177.904 177.300 0.021 0.000 1.193 14 P CA -0.183 62.916 63.100 -0.001 0.000 0.763 14 P CB 0.756 32.451 31.700 -0.009 0.000 0.810 15 G N 1.563 110.366 108.800 0.005 0.000 2.580 15 G HA2 0.464 4.425 3.960 0.000 0.000 0.278 15 G HA3 0.464 4.425 3.960 0.000 0.000 0.278 15 G C -0.049 174.854 174.900 0.006 0.000 1.212 15 G CA -0.317 44.790 45.100 0.011 0.000 0.939 15 G HN 0.637 nan 8.290 nan 0.000 0.513 16 S N 0.000 115.704 115.700 0.007 0.000 0.000 16 S HA 0.000 4.470 4.470 0.000 0.000 0.000 16 S CA 0.000 58.202 58.200 0.003 0.000 0.000 16 S CB 0.000 63.203 63.200 0.004 0.000 0.000 16 S HN 0.000 nan 8.310 nan 0.000 0.000