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 1jbu_1_X DATA FIRST_RESID 1 DATA SEQUENCE EEWEVLcWTW ETcER 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.659 176.600 0.099 0.000 1.382 1 E CA 0.000 56.468 56.400 0.112 0.000 0.976 1 E CB 0.000 29.838 29.700 0.230 0.000 0.812 2 E N 0.867 121.172 120.200 0.175 0.000 2.134 2 E HA 0.290 4.637 4.350 -0.006 0.000 0.278 2 E C -1.238 175.596 176.600 0.390 0.000 0.959 2 E CA -0.374 56.130 56.400 0.173 0.000 0.783 2 E CB 0.663 30.423 29.700 0.099 0.000 1.095 2 E HN 0.326 nan 8.360 nan 0.000 0.399 3 W N 1.008 122.299 121.300 -0.016 0.000 2.570 3 W HA 0.333 4.991 4.660 -0.004 0.000 0.337 3 W C 0.654 177.143 176.519 -0.051 0.000 1.067 3 W CA -1.071 56.255 57.345 -0.032 0.000 1.229 3 W CB 0.543 29.983 29.460 -0.034 0.000 1.355 3 W HN 0.403 nan 8.180 nan 0.000 0.555 4 E N 1.532 121.822 120.200 0.150 0.000 2.167 4 E HA 0.364 4.711 4.350 -0.006 0.000 0.284 4 E C -0.932 175.646 176.600 -0.037 0.000 1.016 4 E CA -0.315 56.104 56.400 0.033 0.000 0.817 4 E CB 1.050 30.748 29.700 -0.004 0.000 1.080 4 E HN 0.192 nan 8.360 nan 0.000 0.397 5 V N 7.104 126.930 119.914 -0.147 0.000 2.455 5 V HA 0.043 4.160 4.120 -0.006 0.000 0.273 5 V C 1.132 176.997 176.094 -0.382 0.000 1.045 5 V CA 0.050 62.135 62.300 -0.358 0.000 0.976 5 V CB 0.947 32.306 31.823 -0.773 0.000 0.993 5 V HN 0.805 nan 8.190 nan 0.000 0.475 6 L N 3.177 124.210 121.223 -0.317 0.000 2.408 6 L HA 0.282 4.619 4.340 -0.006 0.000 0.215 6 L C 0.398 177.091 176.870 -0.295 0.000 1.081 6 L CA 0.655 55.350 54.840 -0.242 0.000 0.840 6 L CB 0.422 42.400 42.059 -0.134 0.000 1.002 6 L HN 0.589 nan 8.230 nan 0.000 0.468 7 c N -2.238 116.121 118.600 -0.401 0.000 2.891 7 c HA 0.191 4.757 4.570 -0.006 0.000 0.342 7 c C 0.476 174.300 174.090 -0.444 0.000 1.126 7 c CA -1.167 54.943 56.329 -0.366 0.000 1.322 7 c CB 1.020 43.382 42.510 -0.247 0.000 1.763 7 c HN 0.470 nan 8.230 nan 0.000 0.491 8 W N 1.660 122.873 121.300 -0.145 0.000 2.481 8 W HA 0.100 4.757 4.660 -0.004 0.000 0.293 8 W C 1.410 177.795 176.519 -0.224 0.000 1.201 8 W CA 1.031 58.286 57.345 -0.150 0.000 1.328 8 W CB 0.134 29.539 29.460 -0.091 0.000 1.112 8 W HN 0.767 nan 8.180 nan 0.000 0.546 9 T N -5.394 109.155 114.554 -0.008 0.000 2.883 9 T HA 0.171 4.517 4.350 -0.006 0.000 0.296 9 T C -0.025 174.565 174.700 -0.184 0.000 1.117 9 T CA -0.850 61.164 62.100 -0.143 0.000 1.006 9 T CB 0.923 69.795 68.868 0.006 0.000 1.191 9 T HN 0.134 nan 8.240 nan 0.000 0.508 10 W N 0.609 121.947 121.300 0.062 0.000 2.363 10 W HA 0.036 4.694 4.660 -0.003 0.000 0.296 10 W C 2.152 178.695 176.519 0.040 0.000 1.212 10 W CA 0.885 58.255 57.345 0.042 0.000 1.260 10 W CB -0.183 29.297 29.460 0.033 0.000 1.131 10 W HN 0.804 nan 8.180 nan 0.000 0.530 11 E N -0.751 119.589 120.200 0.234 0.000 2.204 11 E HA -0.171 4.176 4.350 -0.006 0.000 0.195 11 E C 1.924 178.594 176.600 0.117 0.000 0.990 11 E CA 1.945 58.437 56.400 0.153 0.000 0.821 11 E CB -0.728 29.040 29.700 0.113 0.000 0.750 11 E HN 0.235 nan 8.360 nan 0.000 0.477 12 T N -2.780 111.837 114.554 0.104 0.000 3.105 12 T HA 0.175 4.522 4.350 -0.006 0.000 0.253 12 T C 0.648 175.396 174.700 0.080 0.000 1.047 12 T CA -0.533 61.620 62.100 0.089 0.000 0.944 12 T CB -0.465 68.463 68.868 0.100 0.000 1.016 12 T HN 0.124 nan 8.240 nan 0.000 0.544 13 c N 2.613 121.270 118.600 0.096 0.000 2.585 13 c HA 0.493 5.059 4.570 -0.006 0.000 0.406 13 c C -0.048 174.096 174.090 0.090 0.000 1.312 13 c CA -0.318 56.063 56.329 0.085 0.000 1.924 13 c CB -0.770 41.838 42.510 0.163 0.000 2.578 13 c HN 0.596 nan 8.230 nan 0.000 0.580 14 E N 4.587 124.820 120.200 0.055 0.000 2.292 14 E HA 0.568 4.915 4.350 -0.006 0.000 0.272 14 E C -0.597 176.022 176.600 0.033 0.000 0.881 14 E CA -0.729 55.699 56.400 0.047 0.000 0.754 14 E CB 1.977 31.698 29.700 0.035 0.000 1.201 14 E HN 0.624 nan 8.360 nan 0.000 0.425 15 R N 0.000 120.521 120.500 0.035 0.000 0.000 15 R HA 0.000 4.337 4.340 -0.006 0.000 0.000 15 R CA 0.000 56.115 56.100 0.025 0.000 0.000 15 R CB 0.000 30.323 30.300 0.038 0.000 0.000 15 R HN 0.000 nan 8.270 nan 0.000 0.000