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 1ytr_20_A DATA FIRST_RESID 1 DATA SEQUENCE KSSAYSLQMG ATAIKQVKKL FKKWGW 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 K HA 0.000 4.325 4.320 0.008 0.000 0.191 1 K C 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 S N -0.075 115.628 115.700 0.004 0.000 2.341 2 S HA 0.097 4.574 4.470 0.011 0.000 0.216 2 S C 0.876 175.524 174.600 0.081 0.000 1.034 2 S CA 1.329 59.541 58.200 0.020 0.000 0.964 2 S CB 0.683 63.867 63.200 -0.027 0.000 0.882 2 S HN 0.139 8.438 8.310 -0.017 0.000 0.469 3 S N -0.815 114.968 115.700 0.139 0.000 5.776 3 S HA 0.046 4.620 4.470 0.173 0.000 0.126 3 S C -2.082 172.662 174.600 0.240 0.000 1.108 3 S CA 0.280 58.602 58.200 0.203 0.000 1.418 3 S CB 1.202 64.534 63.200 0.220 0.000 2.040 3 S HN -0.373 8.020 8.310 0.139 0.000 0.591 4 A N 0.209 123.225 122.820 0.326 0.000 2.472 4 A HA 0.064 4.516 4.320 0.220 0.000 0.312 4 A C -1.647 176.160 177.584 0.372 0.000 1.023 4 A CA 0.127 52.331 52.037 0.278 0.000 0.938 4 A CB 0.451 19.555 19.000 0.173 0.000 1.176 4 A HN -0.460 7.963 8.150 0.456 0.000 0.366 5 Y N 2.911 123.241 120.300 0.051 0.000 2.658 5 Y HA 0.192 4.776 4.550 0.057 0.000 0.362 5 Y C -0.749 175.170 175.900 0.032 0.000 1.017 5 Y CA -0.556 57.571 58.100 0.044 0.000 1.134 5 Y CB 0.391 38.871 38.460 0.033 0.000 1.144 5 Y HN 0.017 8.494 8.280 0.328 0.000 0.655 6 S N 2.063 117.817 115.700 0.090 0.000 2.616 6 S HA 0.166 4.681 4.470 0.074 0.000 0.277 6 S C 0.485 175.105 174.600 0.032 0.000 1.234 6 S CA -0.449 57.786 58.200 0.057 0.000 1.028 6 S CB 0.768 63.987 63.200 0.031 0.000 0.988 6 S HN -0.081 8.260 8.310 0.053 0.000 0.522 7 L N 0.357 121.599 121.223 0.033 0.000 2.221 7 L HA 0.322 4.672 4.340 0.017 0.000 0.202 7 L C -0.381 176.497 176.870 0.014 0.000 1.074 7 L CA -0.021 54.833 54.840 0.023 0.000 0.795 7 L CB 0.284 42.360 42.059 0.028 0.000 0.960 7 L HN 0.098 8.350 8.230 0.037 0.000 0.458 8 Q N -2.227 117.582 119.800 0.014 0.000 3.120 8 Q HA -0.323 4.022 4.340 0.008 0.000 0.056 8 Q C -1.269 174.736 176.000 0.008 0.000 1.648 8 Q CA 0.664 56.473 55.803 0.009 0.000 0.302 8 Q CB -0.258 28.486 28.738 0.009 0.000 0.588 8 Q HN -0.262 8.018 8.270 0.017 0.000 0.322 9 M N 1.148 120.751 119.600 0.006 0.000 1.550 9 M HA -0.033 4.449 4.480 0.004 0.000 0.181 9 M C 1.478 177.780 176.300 0.002 0.000 1.127 9 M CA 0.692 55.995 55.300 0.005 0.000 0.795 9 M CB 0.305 32.909 32.600 0.006 0.000 1.653 9 M HN 0.103 8.395 8.290 0.005 0.000 0.622 10 G N 1.195 109.996 108.800 0.002 0.000 2.863 10 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 10 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 10 G C -0.294 174.605 174.900 -0.002 0.000 1.315 10 G CA 1.818 46.919 45.100 0.001 0.000 0.796 10 G HN 0.020 8.312 8.290 0.004 0.000 0.669 11 A N -2.947 119.871 122.820 -0.003 0.000 3.370 11 A HA -0.060 4.257 4.320 -0.006 0.000 0.198 11 A C 0.723 178.302 177.584 -0.008 0.000 1.513 11 A CA 0.368 52.402 52.037 -0.006 0.000 1.265 11 A CB -0.379 18.618 19.000 -0.006 0.000 0.913 11 A HN -0.422 7.727 8.150 -0.003 0.000 0.394 12 T N 3.087 117.637 114.554 -0.007 0.000 2.770 12 T HA -0.153 4.190 4.350 -0.012 0.000 0.263 12 T C 1.663 176.356 174.700 -0.011 0.000 1.039 12 T CA 3.492 65.587 62.100 -0.010 0.000 1.142 12 T CB -0.149 68.715 68.868 -0.008 0.000 0.868 12 T HN -0.032 8.205 8.240 -0.006 0.000 0.435 13 A N 1.820 124.636 122.820 -0.008 0.000 1.915 13 A HA -0.273 4.041 4.320 -0.010 0.000 0.220 13 A C 1.848 179.425 177.584 -0.012 0.000 1.198 13 A CA 2.871 54.903 52.037 -0.008 0.000 0.647 13 A CB -0.859 18.140 19.000 -0.003 0.000 0.825 13 A HN -0.058 8.089 8.150 -0.005 0.000 0.456 14 I N -1.871 118.694 120.570 -0.010 0.000 2.143 14 I HA -0.516 3.651 4.170 -0.006 0.000 0.245 14 I C 2.350 178.455 176.117 -0.020 0.000 1.068 14 I CA 3.190 64.483 61.300 -0.011 0.000 1.326 14 I CB -0.557 37.436 38.000 -0.011 0.000 1.028 14 I HN -0.064 8.145 8.210 -0.008 -0.004 0.412 15 K N 0.077 120.462 120.400 -0.024 0.000 2.026 15 K HA -0.333 3.963 4.320 -0.040 0.000 0.208 15 K C 2.016 178.597 176.600 -0.033 0.000 1.048 15 K CA 2.855 59.123 56.287 -0.032 0.000 0.929 15 K CB -1.107 31.377 32.500 -0.028 0.000 0.713 15 K HN 0.232 8.368 8.250 -0.020 0.103 0.439 16 Q N -1.933 117.850 119.800 -0.027 0.000 2.376 16 Q HA -0.290 4.032 4.340 -0.030 0.000 0.211 16 Q C 1.937 177.914 176.000 -0.039 0.000 0.986 16 Q CA 2.558 58.343 55.803 -0.030 0.000 0.886 16 Q CB -0.514 28.209 28.738 -0.025 0.000 0.927 16 Q HN -0.565 7.601 8.270 -0.022 0.091 0.457 17 V N -0.917 118.980 119.914 -0.029 0.000 2.250 17 V HA -0.507 3.584 4.120 -0.048 0.000 0.250 17 V C 2.081 178.199 176.094 0.039 0.000 1.060 17 V CA 3.785 66.078 62.300 -0.012 0.000 1.030 17 V CB -0.505 31.328 31.823 0.016 0.000 0.643 17 V HN -0.215 7.765 8.190 -0.025 0.195 0.445 18 K N -1.303 119.091 120.400 -0.011 0.000 2.211 18 K HA -0.305 4.010 4.320 -0.008 0.000 0.203 18 K C 1.555 178.160 176.600 0.009 0.000 1.050 18 K CA 2.604 58.874 56.287 -0.029 0.000 0.945 18 K CB -1.084 31.340 32.500 -0.127 0.000 0.732 18 K HN -0.222 8.000 8.250 -0.048 0.000 0.451 19 K N -1.254 119.129 120.400 -0.028 0.000 2.280 19 K HA -0.229 4.077 4.320 -0.023 0.000 0.202 19 K C 0.564 177.117 176.600 -0.078 0.000 1.047 19 K CA 2.312 58.577 56.287 -0.038 0.000 0.942 19 K CB -0.306 32.173 32.500 -0.035 0.000 0.739 19 K HN -0.678 7.401 8.250 -0.035 0.150 0.457 20 L N -5.857 115.276 121.223 -0.150 0.000 2.477 20 L HA 0.091 4.296 4.340 -0.224 0.000 0.220 20 L C 1.569 178.072 176.870 -0.611 0.000 1.106 20 L CA 1.520 56.161 54.840 -0.331 0.000 0.851 20 L CB -0.003 41.825 42.059 -0.385 0.000 0.994 20 L HN -0.591 7.398 8.230 -0.118 0.169 0.462 21 F N 0.817 120.435 119.950 -0.552 0.000 2.558 21 F HA -0.237 3.781 4.527 -0.847 0.000 0.298 21 F C 0.997 176.717 175.800 -0.134 0.000 1.119 21 F CA 3.345 61.071 58.000 -0.457 0.000 1.451 21 F CB 0.683 39.536 39.000 -0.244 0.000 1.091 21 F HN -0.326 7.772 8.300 -0.011 0.196 0.563 22 K N -0.184 120.241 120.400 0.042 0.000 2.286 22 K HA -0.356 4.027 4.320 0.105 0.000 0.203 22 K C 0.611 177.261 176.600 0.083 0.000 1.045 22 K CA 2.713 59.040 56.287 0.067 0.000 0.935 22 K CB -0.845 31.673 32.500 0.029 0.000 0.737 22 K HN -0.224 7.990 8.250 -0.008 0.031 0.460 23 K N -4.680 115.752 120.400 0.054 0.000 2.276 23 K HA -0.010 4.381 4.320 0.118 0.000 0.198 23 K C 1.670 178.443 176.600 0.288 0.000 1.052 23 K CA 1.233 57.601 56.287 0.135 0.000 0.984 23 K CB -0.338 32.230 32.500 0.114 0.000 0.836 23 K HN -0.811 7.357 8.250 -0.061 0.046 0.490 24 W N -0.220 121.075 121.300 -0.009 0.000 2.381 24 W HA -0.242 4.402 4.660 -0.028 0.000 0.321 24 W C 1.449 178.040 176.519 0.120 0.000 1.196 24 W CA -0.313 57.020 57.345 -0.020 0.000 1.304 24 W CB -0.157 29.151 29.460 -0.254 0.000 1.166 24 W HN -0.640 7.510 8.180 0.135 0.111 0.473 25 G N -3.148 105.920 108.800 0.448 0.000 2.725 25 G HA2 -0.340 3.812 3.960 0.319 0.000 0.220 25 G HA3 -0.340 3.803 3.960 0.304 0.000 0.220 25 G C -1.758 173.432 174.900 0.484 0.000 1.357 25 G CA -0.780 44.546 45.100 0.377 0.000 0.866 25 G HN -0.319 8.157 8.290 0.479 0.102 0.548 26 W N 0.000 121.400 121.300 0.167 0.000 2.388 26 W HA 0.000 4.718 4.660 0.097 0.000 0.303 26 W CA 0.000 57.426 57.345 0.136 0.000 1.226 26 W CB 0.000 29.528 29.460 0.113 0.000 1.126 26 W HN 0.000 8.411 8.180 0.385 0.000 0.535