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 2ww7_1_D DATA FIRST_RESID 3 DATA SEQUENCE IPEAPRDXQA YVRKXXEWVL LSTFL 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 I HA 0.000 4.111 4.170 -0.098 0.000 0.288 3 I C 0.000 176.164 176.117 0.078 0.000 1.063 3 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 3 I CB 0.000 37.962 38.000 -0.062 0.000 1.214 4 P HA 0.237 4.731 4.420 0.124 0.000 0.279 4 P C -0.766 176.739 177.300 0.341 0.000 1.276 4 P CA -0.709 62.505 63.100 0.191 0.000 0.801 4 P CB 0.720 32.519 31.700 0.165 0.000 1.127 5 E N -0.147 120.152 120.200 0.165 0.000 2.436 5 E HA -0.185 4.189 4.350 0.040 0.000 0.262 5 E C -0.301 176.243 176.600 -0.093 0.000 1.063 5 E CA 0.506 56.931 56.400 0.042 0.000 0.944 5 E CB 0.235 29.913 29.700 -0.035 0.000 0.950 5 E HN 0.221 8.646 8.360 0.108 0.000 0.444 6 A N 3.327 125.792 122.820 -0.592 0.000 2.327 6 A HA 0.108 3.655 4.320 -1.289 0.000 0.255 6 A C -1.921 175.327 177.584 -0.559 0.000 1.099 6 A CA -1.118 50.295 52.037 -1.040 0.000 0.801 6 A CB -0.515 17.674 19.000 -1.351 0.000 1.062 6 A HN -0.062 7.725 8.150 -0.605 0.000 0.496 7 P HA -0.096 4.188 4.420 -0.227 0.000 0.266 7 P C -0.841 176.342 177.300 -0.195 0.000 1.193 7 P CA 0.172 63.074 63.100 -0.330 0.000 0.770 7 P CB 0.588 32.092 31.700 -0.326 0.000 0.836 8 R N 3.179 123.617 120.500 -0.104 0.000 3.710 8 R HA -0.054 4.244 4.340 -0.070 0.000 0.201 8 R C -0.806 175.479 176.300 -0.024 0.000 1.641 8 R CA 0.392 56.456 56.100 -0.061 0.000 1.390 8 R CB -1.316 28.957 30.300 -0.045 0.000 1.341 8 R HN 0.411 8.626 8.270 -0.091 0.000 0.728 12 A N 1.032 123.766 122.820 -0.144 0.000 2.301 12 A HA 0.422 4.741 4.320 -0.002 0.000 0.298 12 A C -1.750 175.673 177.584 -0.268 0.000 1.185 12 A CA -0.298 51.679 52.037 -0.101 0.000 0.830 12 A CB 0.950 19.912 19.000 -0.062 0.000 1.112 12 A HN 0.277 8.323 8.150 -0.173 0.000 0.508 13 Y N 0.693 120.986 120.300 -0.012 0.000 2.499 13 Y HA 0.564 5.369 4.550 0.166 -0.155 0.347 13 Y C -0.257 175.789 175.900 0.243 0.000 0.987 13 Y CA -1.597 56.565 58.100 0.103 0.000 1.044 13 Y CB 3.778 42.239 38.460 0.001 0.000 1.245 13 Y HN 0.004 8.372 8.280 0.147 0.000 0.461 14 V N -2.103 118.118 119.914 0.510 0.000 3.103 14 V HA 0.630 5.008 4.120 0.430 0.000 0.318 14 V C -2.051 174.304 176.094 0.435 0.000 1.114 14 V CA -3.182 59.366 62.300 0.413 0.000 1.020 14 V CB 3.828 35.739 31.823 0.146 0.000 1.085 14 V HN 0.759 9.249 8.190 0.501 0.000 0.446 15 R N 2.029 122.604 120.500 0.125 0.000 2.312 15 R HA 0.805 5.155 4.340 -0.264 -0.168 0.311 15 R C -0.758 175.483 176.300 -0.099 0.000 1.004 15 R CA -0.926 55.084 56.100 -0.151 0.000 0.902 15 R CB 1.213 31.295 30.300 -0.364 0.000 1.073 15 R HN 0.297 8.623 8.270 0.093 0.000 0.457 20 W N 1.203 122.535 121.300 0.054 0.000 2.316 20 W HA 0.419 5.341 4.660 0.145 -0.175 0.311 20 W C -0.010 176.678 176.519 0.282 0.000 1.217 20 W CA -0.348 57.068 57.345 0.119 0.000 1.199 20 W CB 1.164 30.580 29.460 -0.073 0.000 1.202 20 W HN 0.288 8.571 8.180 0.173 0.000 0.528 21 V N 2.299 122.623 119.914 0.684 0.000 2.789 21 V HA 0.319 4.739 4.120 0.501 0.000 0.311 21 V C -1.131 175.223 176.094 0.434 0.000 1.073 21 V CA -2.356 60.273 62.300 0.548 0.000 0.921 21 V CB 3.974 36.076 31.823 0.465 0.000 1.009 21 V HN 0.680 9.281 8.190 0.685 0.000 0.426 22 L N 4.091 125.341 121.223 0.045 0.000 2.540 22 L HA -0.105 3.901 4.340 -0.807 -0.149 0.276 22 L C 2.060 178.931 176.870 0.002 0.000 1.212 22 L CA 1.153 55.798 54.840 -0.325 0.000 0.893 22 L CB -0.135 41.733 42.059 -0.317 0.000 1.138 22 L HN 0.400 8.675 8.230 0.075 0.000 0.491 23 L N 6.006 127.230 121.223 0.002 0.000 2.021 23 L HA -0.362 4.167 4.340 0.315 0.000 0.215 23 L C 1.035 177.981 176.870 0.127 0.000 1.074 23 L CA 3.362 58.294 54.840 0.153 0.000 0.760 23 L CB -0.017 42.076 42.059 0.056 0.000 0.889 23 L HN 0.300 8.454 8.230 -0.127 0.000 0.433 24 S N -4.201 111.485 115.700 -0.023 0.000 2.469 24 S HA -0.276 4.189 4.470 -0.008 0.000 0.238 24 S C 2.118 176.657 174.600 -0.102 0.000 0.998 24 S CA 2.672 60.846 58.200 -0.044 0.000 0.957 24 S CB -0.675 62.483 63.200 -0.070 0.000 0.764 24 S HN 0.317 8.570 8.310 -0.081 0.008 0.514 25 T N 5.445 119.865 114.554 -0.224 0.000 2.849 25 T HA -0.277 3.878 4.350 -0.325 0.000 0.270 25 T C 0.732 175.113 174.700 -0.531 0.000 1.066 25 T CA 3.921 65.745 62.100 -0.461 0.000 1.130 25 T CB -0.022 68.376 68.868 -0.784 0.000 0.864 25 T HN -0.419 7.671 8.240 -0.210 0.024 0.481 26 F N -2.894 117.051 119.950 -0.008 0.000 2.721 26 F HA 0.112 4.640 4.527 0.002 0.000 0.301 26 F C -0.292 175.507 175.800 -0.003 0.000 1.096 26 F CA 0.203 58.202 58.000 -0.000 0.000 1.308 26 F CB 0.711 39.715 39.000 0.008 0.000 1.086 26 F HN -0.439 7.845 8.300 0.015 0.026 0.587 27 L N 0.000 121.285 121.223 0.103 0.000 0.000 27 L HA 0.000 4.388 4.340 0.081 0.000 0.000 27 L CA 0.000 54.879 54.840 0.066 0.000 0.000 27 L CB 0.000 42.084 42.059 0.041 0.000 0.000 27 L HN 0.000 8.159 8.230 0.060 0.107 0.000