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 2ws1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.840 174.900 -0.100 0.000 0.946 1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 2 I N 0.346 120.624 120.570 -0.488 0.000 2.335 2 I HA -0.153 4.017 4.170 0.000 0.000 0.251 2 I C 2.456 178.387 176.117 -0.310 0.000 1.129 2 I CA 1.557 62.381 61.300 -0.792 0.000 1.402 2 I CB -0.066 37.240 38.000 -1.158 0.000 1.069 2 I HN 0.224 nan 8.210 nan 0.000 0.424 3 V N 0.655 120.451 119.914 -0.197 0.000 2.307 3 V HA -0.284 3.836 4.120 0.000 0.000 0.245 3 V C 2.391 178.445 176.094 -0.067 0.000 1.045 3 V CA 2.207 64.441 62.300 -0.111 0.000 1.024 3 V CB -0.737 31.039 31.823 -0.079 0.000 0.651 3 V HN 0.492 nan 8.190 nan 0.000 0.449 4 E N -0.139 120.033 120.200 -0.047 0.000 2.085 4 E HA -0.276 4.074 4.350 0.000 0.000 0.194 4 E C 2.291 178.889 176.600 -0.003 0.000 0.994 4 E CA 1.596 57.987 56.400 -0.014 0.000 0.801 4 E CB -0.052 29.650 29.700 0.002 0.000 0.743 4 E HN 0.673 nan 8.360 nan 0.000 0.453 5 Q N -1.033 118.767 119.800 0.001 0.000 2.123 5 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 5 Q C 2.019 178.035 176.000 0.025 0.000 0.966 5 Q CA 1.321 57.148 55.803 0.041 0.000 0.845 5 Q CB 0.313 29.125 28.738 0.123 0.000 0.907 5 Q HN 0.392 nan 8.270 nan 0.000 0.439 6 c N -1.966 116.623 118.600 -0.017 0.000 3.097 6 c HA 0.176 4.746 4.570 0.000 0.000 0.335 6 c C 2.436 176.513 174.090 -0.021 0.000 1.283 6 c CA -0.727 55.594 56.329 -0.014 0.000 1.778 6 c CB -0.338 42.147 42.510 -0.041 0.000 2.365 6 c HN 0.666 nan 8.230 nan 0.000 0.627 7 C N 0.559 119.839 119.300 -0.033 0.000 2.519 7 C HA 0.051 4.511 4.460 0.000 0.000 0.297 7 C C 2.847 177.828 174.990 -0.015 0.000 1.414 7 C CA 1.571 60.573 59.018 -0.027 0.000 1.893 7 C CB -0.985 26.732 27.740 -0.038 0.000 2.134 7 C HN 0.567 nan 8.230 nan 0.000 0.580 8 T N 0.916 115.461 114.554 -0.015 0.000 2.701 8 T HA 0.031 4.381 4.350 0.000 0.000 0.263 8 T C 1.093 175.794 174.700 0.000 0.000 1.040 8 T CA 1.410 63.506 62.100 -0.007 0.000 1.147 8 T CB -0.233 68.631 68.868 -0.006 0.000 0.865 8 T HN 0.524 nan 8.240 nan 0.000 0.426 9 S N -0.222 115.481 115.700 0.005 0.000 2.719 9 S HA 0.604 5.074 4.470 0.000 0.000 0.285 9 S C -0.112 174.496 174.600 0.013 0.000 1.137 9 S CA -0.696 57.511 58.200 0.012 0.000 1.012 9 S CB 0.700 63.912 63.200 0.020 0.000 1.134 9 S HN 0.204 nan 8.310 nan 0.000 0.544 10 I N 1.312 121.894 120.570 0.020 0.000 2.377 10 I HA 0.370 4.540 4.170 0.000 0.000 0.293 10 I C -0.155 175.984 176.117 0.037 0.000 0.987 10 I CA -0.510 60.803 61.300 0.023 0.000 1.185 10 I CB 1.025 39.036 38.000 0.020 0.000 1.341 10 I HN 0.678 nan 8.210 nan 0.000 0.455 11 c N 3.257 121.883 118.600 0.043 0.000 2.454 11 c HA 0.853 5.423 4.570 0.000 0.000 0.336 11 c C 0.607 174.738 174.090 0.069 0.000 1.189 11 c CA -0.709 55.660 56.329 0.067 0.000 1.877 11 c CB 1.005 43.568 42.510 0.088 0.000 2.348 11 c HN 0.822 nan 8.230 nan 0.000 0.508 12 S N 1.786 117.540 115.700 0.089 0.000 2.669 12 S HA 0.383 4.853 4.470 0.000 0.000 0.270 12 S C 0.752 175.415 174.600 0.105 0.000 1.225 12 S CA -0.402 57.854 58.200 0.092 0.000 0.991 12 S CB 0.809 64.074 63.200 0.107 0.000 0.987 12 S HN 1.246 nan 8.310 nan 0.000 0.552 13 L N 0.967 122.248 121.223 0.096 0.000 2.043 13 L HA -0.061 4.279 4.340 0.000 0.000 0.212 13 L C 2.180 179.116 176.870 0.110 0.000 1.075 13 L CA 2.051 56.945 54.840 0.089 0.000 0.752 13 L CB -1.409 40.697 42.059 0.077 0.000 0.891 13 L HN 0.905 nan 8.230 nan 0.000 0.432 14 Y N -0.054 120.256 120.300 0.016 0.000 2.145 14 Y HA -0.299 4.252 4.550 0.000 0.000 0.286 14 Y C 2.601 178.502 175.900 0.002 0.000 1.145 14 Y CA 2.191 60.293 58.100 0.004 0.000 1.148 14 Y CB -0.214 38.246 38.460 -0.001 0.000 0.981 14 Y HN 0.363 nan 8.280 nan 0.000 0.507 15 Q N -0.536 119.338 119.800 0.125 0.000 2.084 15 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 15 Q C 2.185 178.201 176.000 0.027 0.000 0.978 15 Q CA 1.694 57.519 55.803 0.037 0.000 0.844 15 Q CB -0.306 28.521 28.738 0.149 0.000 0.898 15 Q HN 0.501 nan 8.270 nan 0.000 0.426 16 L N 1.151 122.429 121.223 0.091 0.000 2.093 16 L HA -0.140 4.200 4.340 0.000 0.000 0.208 16 L C 1.713 178.634 176.870 0.085 0.000 1.085 16 L CA 1.732 56.665 54.840 0.155 0.000 0.755 16 L CB -0.198 41.921 42.059 0.099 0.000 0.904 16 L HN 0.137 nan 8.230 nan 0.000 0.435 17 E N -0.503 119.677 120.200 -0.034 0.000 2.153 17 E HA -0.192 4.158 4.350 0.000 0.000 0.194 17 E C 1.314 177.814 176.600 -0.166 0.000 0.988 17 E CA 1.018 57.366 56.400 -0.087 0.000 0.811 17 E CB -0.204 29.427 29.700 -0.115 0.000 0.746 17 E HN 0.538 nan 8.360 nan 0.000 0.466 18 N N -0.049 118.468 118.700 -0.306 0.000 2.571 18 N HA -0.095 4.645 4.740 0.000 0.000 0.189 18 N C 0.416 175.632 175.510 -0.492 0.000 1.154 18 N CA 0.794 53.591 53.050 -0.421 0.000 0.907 18 N CB 0.029 38.191 38.487 -0.542 0.000 0.977 18 N HN 0.359 nan 8.380 nan 0.000 0.449 19 Y N -0.722 119.532 120.300 -0.078 0.000 2.458 19 Y HA 0.243 4.793 4.550 -0.000 0.000 0.256 19 Y C 0.929 176.804 175.900 -0.042 0.000 1.159 19 Y CA -0.714 57.356 58.100 -0.050 0.000 1.261 19 Y CB 0.272 38.710 38.460 -0.037 0.000 1.119 19 Y HN -0.100 nan 8.280 nan 0.000 0.524 20 C N 1.716 121.049 119.300 0.055 0.000 2.657 20 C HA 0.135 4.595 4.460 0.000 0.000 0.404 20 C C 0.939 175.934 174.990 0.009 0.000 1.291 20 C CA -0.699 58.336 59.018 0.028 0.000 2.218 20 C CB -0.505 27.234 27.740 -0.001 0.000 2.687 20 C HN 0.726 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.707 118.700 0.011 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.052 53.050 0.003 0.000 0.885 21 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667