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 1ws5_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -1.673 114.027 115.700 -0.001 0.000 2.768 4 S HA 0.762 5.232 4.470 -0.000 0.000 0.300 4 S C 1.104 175.704 174.600 -0.000 0.000 1.122 4 S CA 0.147 58.347 58.200 -0.001 0.000 0.995 4 S CB 1.426 64.625 63.200 -0.001 0.000 1.195 4 S HN 2.100 nan 8.310 nan 0.000 0.547 5 G N -0.359 108.441 108.800 -0.000 0.000 3.448 5 G HA2 0.379 4.339 3.960 -0.000 0.000 0.261 5 G HA3 0.379 4.339 3.960 -0.000 0.000 0.261 5 G C -0.091 174.810 174.900 0.001 0.000 1.173 5 G CA -0.324 44.776 45.100 0.000 0.000 0.835 5 G HN 0.600 nan 8.290 nan 0.000 0.534 6 I N 0.874 121.444 120.570 0.000 0.000 2.378 6 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 6 I C 0.418 176.535 176.117 0.001 0.000 0.992 6 I CA -0.688 60.613 61.300 0.001 0.000 1.154 6 I CB 1.958 39.958 38.000 0.001 0.000 1.315 6 I HN -0.022 nan 8.210 nan 0.000 0.448 7 S N 5.346 121.047 115.700 0.002 0.000 2.568 7 S HA 0.150 4.620 4.470 -0.000 0.000 0.282 7 S C -0.218 174.384 174.600 0.002 0.000 1.338 7 S CA -0.103 58.098 58.200 0.002 0.000 1.045 7 S CB 0.546 63.747 63.200 0.003 0.000 0.873 7 S HN 0.560 nan 8.310 nan 0.000 0.516 8 Q N 1.335 121.136 119.800 0.002 0.000 2.297 8 Q HA 0.604 4.944 4.340 -0.000 0.000 0.268 8 Q C -0.928 175.075 176.000 0.004 0.000 1.045 8 Q CA -0.772 55.032 55.803 0.002 0.000 0.861 8 Q CB 2.170 30.909 28.738 0.001 0.000 1.344 8 Q HN 0.677 nan 8.270 nan 0.000 0.452 9 T N -0.071 114.486 114.554 0.005 0.000 2.894 9 T HA 0.268 4.618 4.350 -0.000 0.000 0.309 9 T C -0.764 173.940 174.700 0.008 0.000 1.208 9 T CA -0.626 61.479 62.100 0.008 0.000 1.016 9 T CB 1.591 70.465 68.868 0.010 0.000 1.192 9 T HN 0.287 nan 8.240 nan 0.000 0.491 10 V N 2.979 122.900 119.914 0.011 0.000 2.655 10 V HA 0.337 4.457 4.120 -0.000 0.000 0.300 10 V C -0.108 175.995 176.094 0.016 0.000 1.044 10 V CA 0.178 62.485 62.300 0.012 0.000 1.095 10 V CB 0.278 32.112 31.823 0.017 0.000 0.952 10 V HN 0.628 nan 8.190 nan 0.000 0.485 11 I N 5.406 125.981 120.570 0.009 0.000 2.478 11 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 11 I C -0.474 175.640 176.117 -0.004 0.000 1.042 11 I CA -0.784 60.522 61.300 0.011 0.000 1.067 11 I CB 2.056 40.054 38.000 -0.002 0.000 1.233 11 I HN 0.466 nan 8.210 nan 0.000 0.431 12 V N 2.630 122.559 119.914 0.024 0.000 2.667 12 V HA 1.101 5.221 4.120 -0.000 0.000 0.308 12 V C 0.254 176.267 176.094 -0.134 0.000 1.048 12 V CA -0.147 62.142 62.300 -0.018 0.000 0.928 12 V CB 1.003 32.907 31.823 0.136 0.000 1.004 12 V HN 1.100 nan 8.190 nan 0.000 0.444 13 G N 3.209 111.699 108.800 -0.517 0.000 2.343 13 G HA2 0.235 4.195 3.960 -0.000 0.000 0.562 13 G HA3 0.235 4.195 3.960 -0.000 0.000 0.562 13 G C -2.950 171.654 174.900 -0.492 0.000 1.269 13 G CA -0.230 44.391 45.100 -0.800 0.000 1.011 13 G HN 1.084 nan 8.290 nan 0.000 0.498 14 P HA 0.645 nan 4.420 nan 0.000 0.283 14 P C -1.081 175.986 177.300 -0.387 0.000 1.271 14 P CA -0.540 62.395 63.100 -0.275 0.000 0.841 14 P CB 1.103 32.746 31.700 -0.094 0.000 1.122 15 W N -0.263 121.037 121.300 -0.000 0.000 2.632 15 W HA 0.486 5.146 4.660 -0.000 0.000 0.328 15 W C 0.467 176.986 176.519 -0.000 0.000 1.044 15 W CA 0.549 57.894 57.345 -0.000 0.000 1.225 15 W CB 1.966 31.426 29.460 -0.000 0.000 1.396 15 W HN 0.963 nan 8.180 nan 0.000 0.499 16 G N 0.874 109.790 108.800 0.193 0.000 2.301 16 G HA2 0.190 4.150 3.960 -0.000 0.000 0.194 16 G HA3 0.190 4.150 3.960 -0.000 0.000 0.194 16 G C -0.832 174.104 174.900 0.061 0.000 1.266 16 G CA -0.375 44.793 45.100 0.113 0.000 1.210 16 G HN 0.745 nan 8.290 nan 0.000 0.524 17 A N 0.520 123.364 122.820 0.041 0.000 2.466 17 A HA 0.572 4.892 4.320 -0.000 0.000 0.238 17 A C 1.013 178.601 177.584 0.006 0.000 1.074 17 A CA 1.303 53.352 52.037 0.021 0.000 0.774 17 A CB -0.106 18.904 19.000 0.017 0.000 1.015 17 A HN 1.426 nan 8.150 nan 0.000 0.498 18 K N 0.000 120.399 120.400 -0.002 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 18 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543