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 1abz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWLKARVEQE LQALEARGTD SNAELRAMEA KLKAEIQK 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 D HA 0.000 4.617 4.640 -0.038 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.847 40.800 0.079 0.000 0.688 2 W N 1.949 123.249 121.300 -0.000 0.000 2.331 2 W HA -0.182 4.478 4.660 -0.000 0.000 0.291 2 W C 0.871 177.390 176.519 -0.000 0.000 1.214 2 W CA 1.535 58.880 57.345 -0.000 0.000 1.228 2 W CB -1.059 28.401 29.460 -0.000 0.000 1.135 2 W HN -0.136 8.373 8.180 0.549 0.000 0.537 3 L N 1.184 121.621 121.223 -1.309 0.000 2.079 3 L HA -0.459 2.995 4.340 -1.477 0.000 0.210 3 L C 1.822 178.402 176.870 -0.482 0.000 1.081 3 L CA 3.240 57.373 54.840 -1.179 0.000 0.752 3 L CB -0.433 41.005 42.059 -1.035 0.000 0.896 3 L HN -0.395 6.876 8.230 -1.557 0.025 0.433 4 K N -1.522 118.693 120.400 -0.308 0.000 2.127 4 K HA -0.480 3.746 4.320 -0.155 0.000 0.208 4 K C 2.037 178.568 176.600 -0.114 0.000 1.047 4 K CA 3.602 59.793 56.287 -0.160 0.000 0.927 4 K CB -0.436 32.007 32.500 -0.095 0.000 0.716 4 K HN -0.252 7.703 8.250 -0.317 0.105 0.450 5 A N -1.212 121.555 122.820 -0.089 0.000 1.897 5 A HA -0.276 4.034 4.320 -0.016 0.000 0.215 5 A C 1.617 179.178 177.584 -0.039 0.000 1.181 5 A CA 2.916 54.939 52.037 -0.023 0.000 0.620 5 A CB -0.498 18.532 19.000 0.051 0.000 0.821 5 A HN -0.299 7.664 8.150 -0.101 0.126 0.443 6 R N -2.646 117.795 120.500 -0.098 0.000 2.139 6 R HA -0.283 4.059 4.340 0.003 0.000 0.243 6 R C 2.390 178.640 176.300 -0.084 0.000 1.145 6 R CA 2.721 58.767 56.100 -0.091 0.000 0.976 6 R CB -0.511 29.636 30.300 -0.256 0.000 0.866 6 R HN -0.617 7.453 8.270 -0.177 0.093 0.449 7 V N -1.905 117.945 119.914 -0.108 0.000 2.535 7 V HA -0.212 3.866 4.120 -0.070 0.000 0.246 7 V C 1.514 177.580 176.094 -0.046 0.000 1.045 7 V CA 2.739 64.993 62.300 -0.078 0.000 1.058 7 V CB -0.707 31.061 31.823 -0.092 0.000 0.689 7 V HN -0.015 7.957 8.190 -0.141 0.133 0.461 8 E N 0.741 120.917 120.200 -0.040 0.000 2.023 8 E HA -0.458 3.879 4.350 -0.022 0.000 0.196 8 E C 2.476 179.069 176.600 -0.012 0.000 1.003 8 E CA 3.725 60.112 56.400 -0.022 0.000 0.809 8 E CB -0.282 29.409 29.700 -0.014 0.000 0.755 8 E HN -0.556 7.689 8.360 -0.051 0.085 0.449 9 Q N -3.029 116.768 119.800 -0.005 0.000 2.234 9 Q HA -0.378 4.064 4.340 0.006 -0.099 0.206 9 Q C 2.596 178.596 176.000 -0.000 0.000 0.980 9 Q CA 2.915 58.720 55.803 0.004 0.000 0.869 9 Q CB -0.241 28.507 28.738 0.017 0.000 0.912 9 Q HN -0.357 7.911 8.270 -0.005 0.000 0.436 10 E N 0.481 120.676 120.200 -0.009 0.000 2.006 10 E HA -0.220 4.128 4.350 -0.005 0.000 0.192 10 E C 2.287 178.881 176.600 -0.010 0.000 0.993 10 E CA 3.040 59.434 56.400 -0.010 0.000 0.808 10 E CB -0.042 29.645 29.700 -0.021 0.000 0.764 10 E HN -0.524 7.668 8.360 -0.016 0.159 0.449 11 L N -4.910 116.305 121.223 -0.013 0.000 2.610 11 L HA -0.026 4.309 4.340 -0.010 0.000 0.232 11 L C 2.054 178.919 176.870 -0.008 0.000 1.149 11 L CA 1.823 56.656 54.840 -0.011 0.000 0.872 11 L CB -1.103 40.948 42.059 -0.014 0.000 0.992 11 L HN -0.374 7.845 8.230 -0.018 0.000 0.447 12 Q N 1.207 121.004 119.800 -0.006 0.000 1.994 12 Q HA -0.306 4.032 4.340 -0.003 0.000 0.198 12 Q C 2.196 178.196 176.000 -0.001 0.000 0.976 12 Q CA 3.272 59.074 55.803 -0.002 0.000 0.828 12 Q CB -0.048 28.690 28.738 0.000 0.000 0.894 12 Q HN 0.058 8.192 8.270 -0.006 0.133 0.432 13 A N -0.805 122.015 122.820 0.000 0.000 2.014 13 A HA -0.167 4.154 4.320 0.002 0.000 0.218 13 A C 2.159 179.743 177.584 -0.000 0.000 1.163 13 A CA 2.638 54.676 52.037 0.001 0.000 0.652 13 A CB -0.646 18.356 19.000 0.003 0.000 0.808 13 A HN -0.615 7.535 8.150 0.001 0.000 0.449 14 L N -2.507 118.715 121.223 -0.002 0.000 1.988 14 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 14 L C 2.557 179.426 176.870 -0.003 0.000 1.071 14 L CA 2.824 57.662 54.840 -0.002 0.000 0.744 14 L CB -1.126 40.930 42.059 -0.004 0.000 0.893 14 L HN -0.601 7.607 8.230 -0.002 0.020 0.433 15 E N -0.832 119.365 120.200 -0.004 0.000 2.338 15 E HA -0.198 4.150 4.350 -0.004 0.000 0.197 15 E C 2.136 178.735 176.600 -0.002 0.000 1.007 15 E CA 1.897 58.294 56.400 -0.004 0.000 0.849 15 E CB -0.634 29.063 29.700 -0.005 0.000 0.774 15 E HN -0.435 7.815 8.360 -0.004 0.107 0.506 16 A N -0.159 122.660 122.820 -0.002 0.000 2.015 16 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 16 A C 1.040 178.624 177.584 -0.000 0.000 1.163 16 A CA 2.282 54.319 52.037 -0.001 0.000 0.646 16 A CB -0.059 18.941 19.000 0.000 0.000 0.806 16 A HN -0.460 7.527 8.150 -0.002 0.162 0.448 17 R N -4.009 116.490 120.500 -0.001 0.000 2.668 17 R HA 0.171 4.510 4.340 -0.000 0.000 0.435 17 R C -1.440 174.860 176.300 -0.001 0.000 1.059 17 R CA -1.020 55.080 56.100 -0.000 0.000 1.073 17 R CB 0.997 31.297 30.300 0.000 0.000 1.401 17 R HN -0.686 7.458 8.270 -0.001 0.125 0.590 18 G N -0.809 107.990 108.800 -0.001 0.000 2.675 18 G HA2 0.230 4.189 3.960 -0.002 0.000 0.297 18 G HA3 0.230 4.189 3.960 -0.002 0.000 0.297 18 G C -0.848 174.051 174.900 -0.002 0.000 1.399 18 G CA -0.042 45.057 45.100 -0.002 0.000 0.981 18 G HN -0.787 7.403 8.290 -0.002 0.099 0.519 19 T N 2.857 117.410 114.554 -0.002 0.000 3.240 19 T HA 0.159 4.508 4.350 -0.002 0.000 0.248 19 T C -1.031 173.668 174.700 -0.002 0.000 0.929 19 T CA -1.030 61.069 62.100 -0.002 0.000 0.939 19 T CB -0.874 67.993 68.868 -0.001 0.000 1.114 19 T HN 0.233 8.472 8.240 -0.002 0.000 0.558 20 D N -1.509 118.889 120.400 -0.003 0.000 3.602 20 D HA 0.138 4.777 4.640 -0.003 0.000 0.275 20 D C -1.252 175.046 176.300 -0.003 0.000 1.348 20 D CA 0.073 54.071 54.000 -0.003 0.000 0.768 20 D CB -0.488 40.311 40.800 -0.002 0.000 1.373 20 D HN -0.227 8.059 8.370 -0.003 0.082 0.683 21 S N -1.305 114.393 115.700 -0.004 0.000 2.690 21 S HA 0.098 4.565 4.470 -0.005 0.000 0.227 21 S C -0.160 174.437 174.600 -0.005 0.000 0.750 21 S CA -0.187 58.011 58.200 -0.005 0.000 1.015 21 S CB 0.320 63.517 63.200 -0.005 0.000 1.556 21 S HN -0.070 8.238 8.310 -0.004 0.000 0.487 22 N N 0.715 119.412 118.700 -0.005 0.000 2.370 22 N HA 0.027 4.764 4.740 -0.005 0.000 0.198 22 N C -0.382 175.125 175.510 -0.005 0.000 1.156 22 N CA 0.373 53.420 53.050 -0.005 0.000 0.839 22 N CB 0.396 38.880 38.487 -0.004 0.000 0.989 22 N HN 0.059 8.437 8.380 -0.004 0.000 0.468 23 A N 0.485 123.302 122.820 -0.005 0.000 1.975 23 A HA 0.088 4.404 4.320 -0.005 0.000 0.197 23 A C 1.816 179.396 177.584 -0.007 0.000 1.537 23 A CA 0.482 52.516 52.037 -0.006 0.000 0.972 23 A CB 0.495 19.493 19.000 -0.005 0.000 1.019 23 A HN -0.197 7.839 8.150 -0.005 0.111 0.488 24 E N -0.125 120.071 120.200 -0.007 0.000 2.409 24 E HA -0.227 4.118 4.350 -0.008 0.000 0.198 24 E C 1.826 178.421 176.600 -0.009 0.000 1.024 24 E CA 1.984 58.379 56.400 -0.008 0.000 0.861 24 E CB -0.623 29.073 29.700 -0.008 0.000 0.788 24 E HN 0.355 8.711 8.360 -0.006 0.000 0.521 25 L N -0.946 120.272 121.223 -0.009 0.000 2.013 25 L HA -0.370 3.963 4.340 -0.012 0.000 0.212 25 L C 1.982 178.845 176.870 -0.012 0.000 1.073 25 L CA 3.379 58.213 54.840 -0.011 0.000 0.753 25 L CB -0.459 41.594 42.059 -0.009 0.000 0.890 25 L HN -0.204 7.950 8.230 -0.008 0.072 0.432 26 R N -2.015 118.478 120.500 -0.011 0.000 2.088 26 R HA -0.393 3.940 4.340 -0.012 0.000 0.232 26 R C 1.926 178.218 176.300 -0.012 0.000 1.136 26 R CA 2.778 58.871 56.100 -0.011 0.000 0.926 26 R CB -1.014 29.281 30.300 -0.009 0.000 0.837 26 R HN -0.708 7.555 8.270 -0.009 0.001 0.429 27 A N -1.910 120.903 122.820 -0.011 0.000 2.054 27 A HA -0.294 4.019 4.320 -0.012 0.000 0.223 27 A C 2.141 179.716 177.584 -0.015 0.000 1.169 27 A CA 2.686 54.716 52.037 -0.012 0.000 0.655 27 A CB -0.777 18.217 19.000 -0.011 0.000 0.812 27 A HN 0.145 8.289 8.150 -0.010 0.000 0.462 28 M N -1.666 117.924 119.600 -0.016 0.000 2.081 28 M HA -0.319 4.149 4.480 -0.021 0.000 0.261 28 M C 1.515 177.801 176.300 -0.024 0.000 1.075 28 M CA 3.651 58.939 55.300 -0.020 0.000 1.133 28 M CB -0.134 32.455 32.600 -0.020 0.000 1.330 28 M HN -0.720 7.395 8.290 -0.015 0.166 0.414 29 E N -0.992 119.194 120.200 -0.022 0.000 2.187 29 E HA -0.472 3.861 4.350 -0.029 0.000 0.199 29 E C 1.951 178.536 176.600 -0.025 0.000 1.004 29 E CA 3.198 59.583 56.400 -0.025 0.000 0.813 29 E CB -0.197 29.491 29.700 -0.020 0.000 0.736 29 E HN -0.445 7.903 8.360 -0.019 0.000 0.468 30 A N -1.459 121.348 122.820 -0.021 0.000 1.851 30 A HA -0.274 4.034 4.320 -0.019 0.000 0.216 30 A C 2.330 179.900 177.584 -0.024 0.000 1.195 30 A CA 3.284 55.309 52.037 -0.020 0.000 0.622 30 A CB -0.714 18.276 19.000 -0.016 0.000 0.831 30 A HN -0.559 7.559 8.150 -0.019 0.020 0.444 31 K N -1.833 118.551 120.400 -0.026 0.000 2.280 31 K HA -0.238 4.066 4.320 -0.027 0.000 0.202 31 K C 1.910 178.485 176.600 -0.040 0.000 1.047 31 K CA 1.712 57.981 56.287 -0.030 0.000 0.942 31 K CB -0.723 31.760 32.500 -0.029 0.000 0.739 31 K HN -0.599 7.637 8.250 -0.024 0.000 0.457 32 L N 0.250 121.447 121.223 -0.043 0.000 1.941 32 L HA -0.432 3.867 4.340 -0.069 0.000 0.224 32 L C 1.717 178.551 176.870 -0.060 0.000 1.081 32 L CA 3.754 58.559 54.840 -0.057 0.000 0.784 32 L CB -0.250 41.779 42.059 -0.051 0.000 0.894 32 L HN -0.245 7.803 8.230 -0.037 0.159 0.436 33 K N -1.263 119.109 120.400 -0.047 0.000 2.152 33 K HA -0.427 3.863 4.320 -0.050 0.000 0.206 33 K C 1.951 178.527 176.600 -0.040 0.000 1.048 33 K CA 2.891 59.153 56.287 -0.043 0.000 0.933 33 K CB -0.167 32.315 32.500 -0.030 0.000 0.721 33 K HN -0.609 7.617 8.250 -0.040 0.000 0.447 34 A N -2.863 119.936 122.820 -0.036 0.000 1.948 34 A HA -0.214 4.092 4.320 -0.024 0.000 0.220 34 A C 2.289 179.852 177.584 -0.036 0.000 1.177 34 A CA 2.731 54.750 52.037 -0.030 0.000 0.636 34 A CB -0.911 18.073 19.000 -0.027 0.000 0.815 34 A HN -0.530 7.504 8.150 -0.035 0.096 0.449 35 E N -1.546 118.622 120.200 -0.052 0.000 2.072 35 E HA -0.226 4.094 4.350 -0.049 0.000 0.190 35 E C 2.193 178.753 176.600 -0.067 0.000 0.982 35 E CA 2.092 58.453 56.400 -0.065 0.000 0.803 35 E CB 0.264 29.905 29.700 -0.098 0.000 0.755 35 E HN -0.602 7.601 8.360 -0.058 0.122 0.453 36 I N -1.246 119.279 120.570 -0.075 0.000 2.502 36 I HA -0.395 3.725 4.170 -0.083 0.000 0.258 36 I C 2.215 178.315 176.117 -0.027 0.000 1.172 36 I CA 2.891 64.153 61.300 -0.063 0.000 1.430 36 I CB 0.045 38.010 38.000 -0.057 0.000 1.086 36 I HN -0.844 7.242 8.210 -0.077 0.078 0.440 37 Q N -0.454 119.332 119.800 -0.023 0.000 2.414 37 Q HA -0.025 4.313 4.340 -0.003 0.000 0.286 37 Q C -0.998 175.001 176.000 -0.002 0.000 0.941 37 Q CA 0.145 55.943 55.803 -0.009 0.000 0.951 37 Q CB -0.862 27.870 28.738 -0.010 0.000 1.188 37 Q HN -0.485 7.612 8.270 -0.030 0.154 0.418 38 K N 0.000 120.402 120.400 0.003 0.000 0.000 38 K HA 0.000 4.332 4.320 0.020 0.000 0.000 38 K CA 0.000 56.296 56.287 0.015 0.000 0.000 38 K CB 0.000 32.504 32.500 0.007 0.000 0.000 38 K HN 0.000 8.140 8.250 0.000 0.110 0.000