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 1j73_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCXSI cSLYQLENYC N 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.882 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 I N 1.131 121.517 120.570 -0.307 0.000 2.361 2 I HA -0.143 4.023 4.170 -0.008 0.000 0.251 2 I C 2.767 178.750 176.117 -0.224 0.000 1.133 2 I CA 2.341 63.322 61.300 -0.532 0.000 1.413 2 I CB 0.013 37.412 38.000 -1.002 0.000 1.073 2 I HN 0.397 nan 8.210 nan 0.000 0.424 3 V N -1.292 118.531 119.914 -0.152 0.000 2.626 3 V HA -0.200 3.915 4.120 -0.008 0.000 0.252 3 V C 1.852 177.918 176.094 -0.047 0.000 1.067 3 V CA 1.960 64.207 62.300 -0.087 0.000 1.081 3 V CB -0.814 30.969 31.823 -0.066 0.000 0.686 3 V HN 0.520 nan 8.190 nan 0.000 0.468 4 E N -0.340 119.843 120.200 -0.028 0.000 2.216 4 E HA -0.002 4.343 4.350 -0.008 0.000 0.192 4 E C 2.184 178.792 176.600 0.012 0.000 0.973 4 E CA 0.510 56.908 56.400 -0.003 0.000 0.851 4 E CB -0.150 29.555 29.700 0.007 0.000 0.804 4 E HN 0.492 nan 8.360 nan 0.000 0.477 5 Q N -0.353 119.464 119.800 0.028 0.000 2.331 5 Q HA 0.056 4.392 4.340 -0.008 0.000 0.203 5 Q C 1.524 177.550 176.000 0.043 0.000 0.944 5 Q CA 0.739 56.575 55.803 0.056 0.000 0.892 5 Q CB 0.230 29.042 28.738 0.123 0.000 0.983 5 Q HN 0.306 nan 8.270 nan 0.000 0.482 6 c N -0.740 117.867 118.600 0.010 0.000 3.183 6 c HA 0.351 4.916 4.570 -0.008 0.000 0.285 6 c C 1.104 175.188 174.090 -0.010 0.000 1.313 6 c CA -0.957 55.374 56.329 0.005 0.000 1.711 6 c CB -0.210 42.292 42.510 -0.013 0.000 2.135 6 c HN 0.312 nan 8.230 nan 0.000 0.651 10 I N 1.171 121.755 120.570 0.023 0.000 2.474 10 I HA 0.288 4.454 4.170 -0.008 0.000 0.287 10 I C -0.316 175.824 176.117 0.038 0.000 1.048 10 I CA -0.213 61.102 61.300 0.025 0.000 1.383 10 I CB 0.440 38.454 38.000 0.024 0.000 1.412 10 I HN 0.468 nan 8.210 nan 0.000 0.531 11 c N 5.261 123.885 118.600 0.041 0.000 2.281 11 c HA 0.369 4.934 4.570 -0.008 0.000 0.325 11 c C 0.848 174.972 174.090 0.057 0.000 1.282 11 c CA -0.644 55.722 56.329 0.062 0.000 1.640 11 c CB 0.488 43.043 42.510 0.076 0.000 2.288 11 c HN 0.912 nan 8.230 nan 0.000 0.507 12 S N 3.311 119.060 115.700 0.081 0.000 2.608 12 S HA 0.190 4.655 4.470 -0.008 0.000 0.261 12 S C 1.168 175.784 174.600 0.026 0.000 1.314 12 S CA -0.531 57.721 58.200 0.087 0.000 0.992 12 S CB 0.298 63.614 63.200 0.193 0.000 0.935 12 S HN 0.767 nan 8.310 nan 0.000 0.564 13 L N 0.318 121.478 121.223 -0.105 0.000 2.081 13 L HA -0.169 4.166 4.340 -0.008 0.000 0.212 13 L C 2.076 178.762 176.870 -0.307 0.000 1.080 13 L CA 1.757 56.427 54.840 -0.284 0.000 0.754 13 L CB -0.522 41.223 42.059 -0.523 0.000 0.893 13 L HN 0.822 nan 8.230 nan 0.000 0.433 14 Y N -0.102 120.211 120.300 0.023 0.000 2.200 14 Y HA -0.235 4.313 4.550 -0.003 0.000 0.290 14 Y C 2.716 178.625 175.900 0.015 0.000 1.137 14 Y CA 1.571 59.679 58.100 0.014 0.000 1.163 14 Y CB -0.588 37.877 38.460 0.007 0.000 0.988 14 Y HN 0.301 nan 8.280 nan 0.000 0.518 15 Q N -0.237 119.659 119.800 0.160 0.000 2.172 15 Q HA -0.099 4.237 4.340 -0.008 0.000 0.200 15 Q C 2.178 178.261 176.000 0.139 0.000 0.964 15 Q CA 1.177 57.051 55.803 0.117 0.000 0.855 15 Q CB -0.224 28.590 28.738 0.125 0.000 0.918 15 Q HN 0.492 nan 8.270 nan 0.000 0.444 16 L N 0.575 121.875 121.223 0.128 0.000 2.093 16 L HA -0.168 4.168 4.340 -0.008 0.000 0.208 16 L C 2.401 179.360 176.870 0.149 0.000 1.085 16 L CA 1.096 56.040 54.840 0.174 0.000 0.755 16 L CB -0.294 41.803 42.059 0.063 0.000 0.904 16 L HN 0.276 nan 8.230 nan 0.000 0.435 17 E N 0.381 120.609 120.200 0.046 0.000 2.267 17 E HA -0.232 4.113 4.350 -0.008 0.000 0.197 17 E C 1.668 178.271 176.600 0.005 0.000 0.998 17 E CA 0.957 57.369 56.400 0.021 0.000 0.830 17 E CB 0.119 29.815 29.700 -0.006 0.000 0.751 17 E HN 0.457 nan 8.360 nan 0.000 0.491 18 N N -0.150 118.520 118.700 -0.049 0.000 2.289 18 N HA -0.161 4.575 4.740 -0.008 0.000 0.184 18 N C 0.444 175.805 175.510 -0.249 0.000 1.016 18 N CA 1.011 53.941 53.050 -0.200 0.000 0.872 18 N CB -0.197 38.076 38.487 -0.356 0.000 0.973 18 N HN 0.372 nan 8.380 nan 0.000 0.433 19 Y N -0.127 120.175 120.300 0.003 0.000 2.493 19 Y HA 0.242 4.789 4.550 -0.005 0.000 0.275 19 Y C 0.978 176.876 175.900 -0.003 0.000 1.183 19 Y CA -0.759 57.341 58.100 0.000 0.000 1.258 19 Y CB -0.185 38.274 38.460 -0.002 0.000 1.108 19 Y HN -0.074 nan 8.280 nan 0.000 0.521 20 C N 0.285 119.647 119.300 0.105 0.000 2.480 20 C HA 0.181 4.636 4.460 -0.008 0.000 0.344 20 C C 1.036 176.051 174.990 0.042 0.000 1.380 20 C CA -0.782 58.274 59.018 0.062 0.000 2.386 20 C CB 0.111 27.873 27.740 0.035 0.000 2.210 20 C HN 0.473 nan 8.230 nan 0.000 0.640 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667