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 3njw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLPWGcPSDI PGWNTPWAc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.775 174.900 -0.208 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 2 L N 1.142 122.289 121.223 -0.128 0.000 2.352 2 L HA 0.495 4.837 4.340 0.003 0.000 0.269 2 L C -1.686 175.258 176.870 0.124 0.000 1.034 2 L CA -1.931 52.758 54.840 -0.251 0.000 0.806 2 L CB 1.272 42.797 42.059 -0.890 0.000 1.244 2 L HN -0.150 nan 8.230 nan 0.000 0.447 3 P HA 0.071 nan 4.420 nan 0.000 0.253 3 P C -0.941 176.616 177.300 0.428 0.000 1.459 3 P CA 0.192 63.536 63.100 0.407 0.000 0.908 3 P CB -0.230 31.767 31.700 0.496 0.000 1.470 4 W N -2.068 119.314 121.300 0.136 0.000 3.074 4 W HA 0.649 5.308 4.660 -0.001 0.000 0.332 4 W C -0.284 176.288 176.519 0.089 0.000 1.253 4 W CA -0.170 57.227 57.345 0.087 0.000 1.180 4 W CB 0.433 29.933 29.460 0.068 0.000 1.445 4 W HN 0.205 nan 8.180 nan 0.000 0.573 5 G N -0.439 108.511 108.800 0.249 0.000 2.472 5 G HA2 0.019 3.981 3.960 0.003 0.000 0.205 5 G HA3 0.019 3.981 3.960 0.003 0.000 0.205 5 G C -1.043 173.908 174.900 0.084 0.000 1.270 5 G CA -0.473 44.701 45.100 0.123 0.000 0.974 5 G HN 1.200 nan 8.290 nan 0.000 0.542 6 c N 1.420 120.054 118.600 0.058 0.000 2.399 6 c HA 0.757 5.329 4.570 0.003 0.000 0.348 6 c C -2.031 172.083 174.090 0.039 0.000 1.183 6 c CA -0.930 55.427 56.329 0.047 0.000 2.023 6 c CB 1.444 43.980 42.510 0.044 0.000 2.361 6 c HN 0.666 nan 8.230 nan 0.000 0.521 7 P HA 0.269 nan 4.420 nan 0.000 0.271 7 P C -0.766 176.555 177.300 0.034 0.000 1.216 7 P CA 0.517 63.634 63.100 0.027 0.000 0.771 7 P CB 0.576 32.285 31.700 0.015 0.000 0.864 8 S N 1.096 116.819 115.700 0.037 0.000 2.564 8 S HA 0.427 4.898 4.470 0.003 0.000 0.274 8 S C -0.842 173.783 174.600 0.041 0.000 1.124 8 S CA -0.703 57.523 58.200 0.043 0.000 0.869 8 S CB 1.191 64.416 63.200 0.042 0.000 1.105 8 S HN 0.511 nan 8.310 nan 0.000 0.472 9 D N 0.696 121.123 120.400 0.046 0.000 2.433 9 D HA 0.237 4.878 4.640 0.003 0.000 0.255 9 D C 1.184 177.493 176.300 0.015 0.000 1.226 9 D CA -0.654 53.355 54.000 0.016 0.000 1.015 9 D CB 0.355 41.145 40.800 -0.016 0.000 1.091 9 D HN 0.237 nan 8.370 nan 0.000 0.527 10 I N -0.225 120.334 120.570 -0.018 0.000 2.286 10 I HA -0.118 4.053 4.170 0.003 0.000 0.248 10 I C -0.605 175.510 176.117 -0.004 0.000 1.115 10 I CA 0.658 61.947 61.300 -0.018 0.000 1.392 10 I CB -2.481 35.494 38.000 -0.041 0.000 1.065 10 I HN 0.427 nan 8.210 nan 0.000 0.418 11 P HA 0.064 nan 4.420 nan 0.000 0.234 11 P C 0.982 178.356 177.300 0.123 0.000 1.167 11 P CA 1.204 64.306 63.100 0.003 0.000 0.763 11 P CB 0.064 31.694 31.700 -0.117 0.000 0.835 12 G N -3.744 105.144 108.800 0.147 0.000 2.176 12 G HA2 -0.200 3.762 3.960 0.003 0.000 0.232 12 G HA3 -0.200 3.762 3.960 0.003 0.000 0.232 12 G C 0.168 175.231 174.900 0.272 0.000 0.986 12 G CA -0.389 44.820 45.100 0.181 0.000 0.643 12 G HN 0.066 nan 8.290 nan 0.000 0.522 13 W N 0.778 122.055 121.300 -0.039 0.000 1.707 13 W HA 0.689 5.351 4.660 0.003 0.000 0.601 13 W C 0.814 177.301 176.519 -0.054 0.000 1.890 13 W CA -0.126 57.193 57.345 -0.044 0.000 2.128 13 W CB -0.396 29.029 29.460 -0.058 0.000 2.771 13 W HN 0.075 nan 8.180 nan 0.000 0.796 14 N N -1.163 117.642 118.700 0.175 0.000 2.531 14 N HA 0.574 5.315 4.740 0.003 0.000 0.290 14 N C -1.123 174.367 175.510 -0.032 0.000 1.257 14 N CA -0.465 52.615 53.050 0.051 0.000 0.863 14 N CB 1.652 40.160 38.487 0.035 0.000 1.320 14 N HN 0.141 nan 8.380 nan 0.000 0.538 15 T N -1.153 113.384 114.554 -0.029 0.000 2.942 15 T HA 0.387 4.738 4.350 0.003 0.000 0.327 15 T C -2.382 172.339 174.700 0.034 0.000 1.360 15 T CA -1.382 60.686 62.100 -0.054 0.000 1.055 15 T CB 1.275 70.164 68.868 0.036 0.000 1.261 15 T HN 0.093 nan 8.240 nan 0.000 0.485 16 P HA 0.027 nan 4.420 nan 0.000 0.218 16 P C 0.711 178.037 177.300 0.044 0.000 1.148 16 P CA 1.006 64.142 63.100 0.060 0.000 0.822 16 P CB -0.019 31.722 31.700 0.068 0.000 0.784 17 W N -0.200 121.099 121.300 -0.001 0.000 2.525 17 W HA 0.042 4.704 4.660 0.003 0.000 0.259 17 W C 2.279 178.798 176.519 0.000 0.000 1.253 17 W CA 0.998 58.344 57.345 0.002 0.000 1.262 17 W CB -0.995 28.460 29.460 -0.009 0.000 1.122 17 W HN -0.077 nan 8.180 nan 0.000 0.607 18 A N -1.020 121.915 122.820 0.192 0.000 2.218 18 A HA 0.079 4.401 4.320 0.003 0.000 0.209 18 A C 1.064 178.694 177.584 0.076 0.000 1.168 18 A CA 0.264 52.370 52.037 0.116 0.000 0.804 18 A CB -0.851 18.198 19.000 0.083 0.000 0.834 18 A HN 0.105 nan 8.150 nan 0.000 0.482 19 c N 0.000 118.636 118.600 0.060 0.000 2.653 19 c HA 0.000 4.572 4.570 0.003 0.000 0.325 19 c CA 0.000 56.350 56.329 0.035 0.000 1.963 19 c CB 0.000 42.522 42.510 0.021 0.000 2.134 19 c HN 0.000 nan 8.230 nan 0.000 0.568