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 1os4_1_K 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 I N 0.758 121.269 120.570 -0.098 0.000 2.333 2 I HA 0.139 4.308 4.170 -0.001 0.000 0.246 2 I C 2.655 178.675 176.117 -0.163 0.000 1.106 2 I CA 1.518 62.644 61.300 -0.289 0.000 1.411 2 I CB 0.175 37.678 38.000 -0.828 0.000 1.082 2 I HN 0.029 nan 8.210 nan 0.000 0.420 3 V N 0.332 120.172 119.914 -0.124 0.000 2.759 3 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 3 V C 2.064 178.135 176.094 -0.039 0.000 1.080 3 V CA 2.255 64.509 62.300 -0.077 0.000 1.101 3 V CB -0.575 31.210 31.823 -0.063 0.000 0.698 3 V HN 0.352 nan 8.190 nan 0.000 0.477 4 E N 0.414 120.600 120.200 -0.024 0.000 2.230 4 E HA 0.089 4.438 4.350 -0.001 0.000 0.192 4 E C 2.371 178.977 176.600 0.010 0.000 0.987 4 E CA 1.354 57.753 56.400 -0.002 0.000 0.841 4 E CB -0.272 29.433 29.700 0.009 0.000 0.783 4 E HN 0.808 nan 8.360 nan 0.000 0.481 5 Q N -0.576 119.233 119.800 0.015 0.000 2.212 5 Q HA 0.054 4.394 4.340 -0.001 0.000 0.199 5 Q C 2.182 178.199 176.000 0.029 0.000 0.950 5 Q CA 1.487 57.315 55.803 0.042 0.000 0.863 5 Q CB -0.522 28.274 28.738 0.097 0.000 0.944 5 Q HN 0.405 nan 8.270 nan 0.000 0.465 6 c N -2.469 116.131 118.600 0.000 0.000 3.270 6 c HA 0.260 4.829 4.570 -0.001 0.000 0.369 6 c C 2.636 176.720 174.090 -0.011 0.000 1.326 6 c CA -0.159 56.169 56.329 -0.003 0.000 1.846 6 c CB -0.281 42.220 42.510 -0.015 0.000 2.534 6 c HN 0.857 nan 8.230 nan 0.000 0.649 7 C N 0.916 120.204 119.300 -0.019 0.000 2.611 7 C HA 0.022 4.481 4.460 -0.001 0.000 0.283 7 C C 2.895 177.880 174.990 -0.010 0.000 1.340 7 C CA 1.815 60.823 59.018 -0.018 0.000 1.716 7 C CB -1.061 26.664 27.740 -0.026 0.000 2.134 7 C HN 0.580 nan 8.230 nan 0.000 0.526 8 T N 0.251 114.800 114.554 -0.008 0.000 2.643 8 T HA -0.074 4.275 4.350 -0.001 0.000 0.264 8 T C 0.905 175.606 174.700 0.002 0.000 1.045 8 T CA 1.795 63.894 62.100 -0.003 0.000 1.155 8 T CB -0.349 68.518 68.868 -0.001 0.000 0.863 8 T HN 0.581 nan 8.240 nan 0.000 0.420 9 S N 0.033 115.736 115.700 0.005 0.000 2.568 9 S HA 0.605 5.075 4.470 -0.001 0.000 0.302 9 S C -0.056 174.552 174.600 0.013 0.000 1.082 9 S CA -1.216 56.990 58.200 0.010 0.000 1.009 9 S CB 0.487 63.696 63.200 0.015 0.000 1.069 9 S HN 0.403 nan 8.310 nan 0.000 0.500 10 I N 1.800 122.379 120.570 0.015 0.000 3.060 10 I HA 0.607 4.776 4.170 -0.001 0.000 0.285 10 I C 0.188 176.323 176.117 0.030 0.000 1.190 10 I CA -0.719 60.592 61.300 0.018 0.000 1.363 10 I CB 0.098 38.108 38.000 0.018 0.000 1.396 10 I HN 0.824 nan 8.210 nan 0.000 0.607 11 c N 2.394 121.015 118.600 0.034 0.000 3.332 11 c HA 0.787 5.356 4.570 -0.001 0.000 0.329 11 c C -0.169 173.953 174.090 0.054 0.000 1.434 11 c CA -0.539 55.822 56.329 0.054 0.000 1.314 11 c CB 1.127 43.675 42.510 0.063 0.000 1.664 11 c HN 1.036 nan 8.230 nan 0.000 0.457 12 S N -0.683 115.067 115.700 0.083 0.000 2.718 12 S HA 0.689 5.158 4.470 -0.001 0.000 0.300 12 S C 0.639 175.246 174.600 0.011 0.000 1.117 12 S CA -0.628 57.612 58.200 0.066 0.000 1.002 12 S CB 1.074 64.396 63.200 0.204 0.000 1.092 12 S HN 0.753 nan 8.310 nan 0.000 0.542 13 L N 1.798 122.938 121.223 -0.139 0.000 2.141 13 L HA 0.040 4.379 4.340 -0.001 0.000 0.209 13 L C 1.840 178.640 176.870 -0.117 0.000 1.094 13 L CA 1.639 56.380 54.840 -0.166 0.000 0.763 13 L CB -1.043 40.853 42.059 -0.271 0.000 0.908 13 L HN 0.732 nan 8.230 nan 0.000 0.437 14 Y N -0.764 119.551 120.300 0.024 0.000 2.128 14 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 14 Y C 2.704 178.616 175.900 0.021 0.000 1.154 14 Y CA 1.273 59.383 58.100 0.017 0.000 1.149 14 Y CB -0.715 37.751 38.460 0.010 0.000 0.976 14 Y HN 0.193 nan 8.280 nan 0.000 0.505 15 Q N 0.168 120.091 119.800 0.206 0.000 2.364 15 Q HA -0.093 4.246 4.340 -0.001 0.000 0.207 15 Q C 1.855 177.949 176.000 0.158 0.000 0.970 15 Q CA 0.734 56.623 55.803 0.142 0.000 0.888 15 Q CB -0.139 28.684 28.738 0.142 0.000 0.951 15 Q HN 0.566 nan 8.270 nan 0.000 0.469 16 L N -0.219 121.098 121.223 0.156 0.000 2.492 16 L HA -0.052 4.287 4.340 -0.001 0.000 0.223 16 L C 1.673 178.653 176.870 0.183 0.000 1.132 16 L CA 0.427 55.404 54.840 0.228 0.000 0.850 16 L CB -0.085 42.047 42.059 0.122 0.000 0.966 16 L HN 0.158 nan 8.230 nan 0.000 0.454 17 E N 0.464 120.717 120.200 0.088 0.000 2.268 17 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 17 E C 1.426 178.010 176.600 -0.026 0.000 0.995 17 E CA 0.807 57.233 56.400 0.043 0.000 0.836 17 E CB -0.047 29.680 29.700 0.045 0.000 0.763 17 E HN 0.546 nan 8.360 nan 0.000 0.491 18 N N -0.230 118.394 118.700 -0.127 0.000 2.453 18 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 18 N C 0.488 175.700 175.510 -0.497 0.000 1.041 18 N CA 0.824 53.667 53.050 -0.345 0.000 0.900 18 N CB 0.038 38.223 38.487 -0.503 0.000 0.961 18 N HN 0.244 nan 8.380 nan 0.000 0.443 19 Y N -0.526 119.781 120.300 0.012 0.000 2.485 19 Y HA 0.318 4.868 4.550 -0.000 0.000 0.260 19 Y C 0.356 176.260 175.900 0.006 0.000 1.173 19 Y CA -1.026 57.079 58.100 0.008 0.000 1.252 19 Y CB -0.264 38.200 38.460 0.006 0.000 1.123 19 Y HN -0.051 nan 8.280 nan 0.000 0.524 20 C N 2.065 121.411 119.300 0.076 0.000 2.536 20 C HA 0.232 4.691 4.460 -0.001 0.000 0.396 20 C C 0.723 175.732 174.990 0.032 0.000 1.279 20 C CA -0.993 58.059 59.018 0.056 0.000 2.148 20 C CB -0.195 27.566 27.740 0.035 0.000 2.584 20 C HN 0.394 nan 8.230 nan 0.000 0.579 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667