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 1zil_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKQYHLE NEVARLKKLV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 2.597 122.196 119.600 -0.001 0.000 2.226 2 M HA -0.282 4.196 4.480 -0.002 0.000 0.257 2 M C 1.317 177.616 176.300 -0.001 0.000 1.070 2 M CA 2.610 57.909 55.300 -0.001 0.000 1.087 2 M CB -0.155 32.445 32.600 -0.000 0.000 1.278 2 M HN 0.463 nan 8.290 nan 0.000 0.426 3 K N 0.008 120.408 120.400 -0.001 0.000 2.152 3 K HA -0.172 4.146 4.320 -0.002 0.000 0.206 3 K C 1.914 178.513 176.600 -0.002 0.000 1.048 3 K CA 1.490 57.777 56.287 -0.001 0.000 0.933 3 K CB -0.408 32.092 32.500 -0.000 0.000 0.721 3 K HN 0.525 nan 8.250 nan 0.000 0.447 4 Q N -0.147 119.651 119.800 -0.002 0.000 2.083 4 Q HA 0.004 4.343 4.340 -0.002 0.000 0.198 4 Q C 2.112 178.110 176.000 -0.004 0.000 0.969 4 Q CA 0.942 56.743 55.803 -0.003 0.000 0.838 4 Q CB -0.109 28.627 28.738 -0.003 0.000 0.900 4 Q HN 0.227 nan 8.270 nan 0.000 0.436 5 L N 0.683 121.903 121.223 -0.004 0.000 2.017 5 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 5 L C 2.175 179.042 176.870 -0.006 0.000 1.073 5 L CA 1.335 56.172 54.840 -0.005 0.000 0.745 5 L CB -0.226 41.830 42.059 -0.005 0.000 0.894 5 L HN 0.229 nan 8.230 nan 0.000 0.432 6 E N -0.256 119.941 120.200 -0.004 0.000 2.118 6 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 6 E C 1.735 178.333 176.600 -0.004 0.000 0.992 6 E CA 1.370 57.769 56.400 -0.003 0.000 0.804 6 E CB 0.010 29.709 29.700 -0.000 0.000 0.741 6 E HN 0.416 nan 8.360 nan 0.000 0.458 7 D N 0.078 120.475 120.400 -0.004 0.000 2.117 7 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 7 D C 1.822 178.117 176.300 -0.008 0.000 0.982 7 D CA 0.981 54.979 54.000 -0.004 0.000 0.828 7 D CB -0.053 40.745 40.800 -0.003 0.000 0.967 7 D HN -0.064 nan 8.370 nan 0.000 0.464 8 K N 0.573 120.967 120.400 -0.009 0.000 2.148 8 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 8 K C 1.768 178.357 176.600 -0.019 0.000 1.050 8 K CA 0.687 56.966 56.287 -0.013 0.000 0.942 8 K CB -0.403 32.090 32.500 -0.012 0.000 0.724 8 K HN -0.048 nan 8.250 nan 0.000 0.446 9 V N 1.285 121.189 119.914 -0.018 0.000 2.270 9 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 9 V C 1.849 177.924 176.094 -0.031 0.000 1.043 9 V CA 2.187 64.473 62.300 -0.025 0.000 1.014 9 V CB -0.431 31.381 31.823 -0.017 0.000 0.645 9 V HN 0.414 nan 8.190 nan 0.000 0.447 10 E N -0.441 119.749 120.200 -0.018 0.000 2.265 10 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 10 E C 2.135 178.724 176.600 -0.019 0.000 0.996 10 E CA 1.115 57.508 56.400 -0.012 0.000 0.832 10 E CB -0.046 29.655 29.700 0.003 0.000 0.756 10 E HN 0.675 nan 8.360 nan 0.000 0.491 11 E N 0.422 120.609 120.200 -0.022 0.000 2.051 11 E HA -0.095 4.253 4.350 -0.002 0.000 0.189 11 E C 2.097 178.675 176.600 -0.037 0.000 0.979 11 E CA 0.525 56.912 56.400 -0.022 0.000 0.803 11 E CB 0.051 29.742 29.700 -0.016 0.000 0.761 11 E HN 0.188 nan 8.360 nan 0.000 0.451 12 L N 0.715 121.910 121.223 -0.046 0.000 2.046 12 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 12 L C 2.531 179.334 176.870 -0.112 0.000 1.077 12 L CA 0.506 55.309 54.840 -0.061 0.000 0.747 12 L CB -0.295 41.731 42.059 -0.055 0.000 0.896 12 L HN 0.184 nan 8.230 nan 0.000 0.432 13 L N -0.340 120.796 121.223 -0.145 0.000 2.127 13 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 13 L C 2.724 179.342 176.870 -0.419 0.000 1.089 13 L CA 2.129 56.796 54.840 -0.288 0.000 0.757 13 L CB -0.495 41.437 42.059 -0.212 0.000 0.899 13 L HN 0.387 nan 8.230 nan 0.000 0.434 14 S N -1.424 114.177 115.700 -0.165 0.000 2.414 14 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 14 S C 2.156 176.761 174.600 0.007 0.000 1.022 14 S CA 0.852 59.035 58.200 -0.027 0.000 0.958 14 S CB -0.481 62.745 63.200 0.045 0.000 0.797 14 S HN 0.545 nan 8.310 nan 0.000 0.493 15 K N 0.903 121.288 120.400 -0.026 0.000 2.155 15 K HA -0.095 4.223 4.320 -0.002 0.000 0.203 15 K C 2.420 179.036 176.600 0.025 0.000 1.052 15 K CA 1.278 57.584 56.287 0.032 0.000 0.948 15 K CB -0.325 32.182 32.500 0.011 0.000 0.728 15 K HN 0.641 nan 8.250 nan 0.000 0.448 16 Q N -0.448 119.293 119.800 -0.097 0.000 2.084 16 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 16 Q C 1.538 177.515 176.000 -0.038 0.000 0.978 16 Q CA 1.559 57.287 55.803 -0.125 0.000 0.844 16 Q CB -0.125 28.457 28.738 -0.260 0.000 0.898 16 Q HN 0.315 nan 8.270 nan 0.000 0.426 17 Y N -0.554 119.771 120.300 0.042 0.000 2.242 17 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 17 Y C 2.366 178.290 175.900 0.041 0.000 1.137 17 Y CA 1.379 59.500 58.100 0.035 0.000 1.181 17 Y CB -0.851 37.633 38.460 0.040 0.000 0.989 17 Y HN 0.403 nan 8.280 nan 0.000 0.527 18 H N -0.087 119.069 119.070 0.144 0.000 2.462 18 H HA -0.039 4.516 4.556 -0.002 0.000 0.292 18 H C 1.851 177.211 175.328 0.054 0.000 1.049 18 H CA 1.073 57.171 56.048 0.083 0.000 1.334 18 H CB -0.002 29.794 29.762 0.056 0.000 1.404 18 H HN 0.307 nan 8.280 nan 0.000 0.544 19 L N 0.264 121.430 121.223 -0.095 0.000 2.095 19 L HA -0.079 4.260 4.340 -0.002 0.000 0.204 19 L C 2.613 179.418 176.870 -0.108 0.000 1.080 19 L CA 0.847 55.611 54.840 -0.127 0.000 0.759 19 L CB -0.395 41.656 42.059 -0.014 0.000 0.914 19 L HN 0.260 nan 8.230 nan 0.000 0.439 20 E N 0.625 120.807 120.200 -0.031 0.000 2.049 20 E HA -0.237 4.112 4.350 -0.002 0.000 0.198 20 E C 1.776 178.359 176.600 -0.028 0.000 1.007 20 E CA 1.670 58.071 56.400 0.001 0.000 0.809 20 E CB -0.065 29.682 29.700 0.078 0.000 0.749 20 E HN 0.526 nan 8.360 nan 0.000 0.450 21 N N 0.681 119.354 118.700 -0.044 0.000 2.453 21 N HA -0.158 4.580 4.740 -0.002 0.000 0.183 21 N C 1.509 176.960 175.510 -0.098 0.000 1.041 21 N CA 0.648 53.664 53.050 -0.057 0.000 0.900 21 N CB -0.215 38.250 38.487 -0.038 0.000 0.961 21 N HN 0.308 nan 8.380 nan 0.000 0.443 22 E N 1.035 121.131 120.200 -0.174 0.000 2.028 22 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 22 E C 1.672 178.223 176.600 -0.083 0.000 0.988 22 E CA 0.782 57.083 56.400 -0.166 0.000 0.799 22 E CB 0.196 29.751 29.700 -0.240 0.000 0.755 22 E HN -0.009 nan 8.360 nan 0.000 0.447 23 V N 1.718 121.590 119.914 -0.069 0.000 2.231 23 V HA -0.348 3.770 4.120 -0.002 0.000 0.248 23 V C 2.545 178.621 176.094 -0.030 0.000 1.054 23 V CA 2.095 64.371 62.300 -0.039 0.000 1.015 23 V CB -1.111 30.695 31.823 -0.029 0.000 0.638 23 V HN 0.458 nan 8.190 nan 0.000 0.444 24 A N 0.082 122.884 122.820 -0.029 0.000 1.915 24 A HA -0.315 4.003 4.320 -0.002 0.000 0.220 24 A C 2.350 179.922 177.584 -0.020 0.000 1.198 24 A CA 2.466 54.490 52.037 -0.021 0.000 0.647 24 A CB -0.615 18.374 19.000 -0.018 0.000 0.825 24 A HN 0.576 nan 8.150 nan 0.000 0.456 25 R N -0.934 119.550 120.500 -0.027 0.000 2.092 25 R HA -0.003 4.335 4.340 -0.002 0.000 0.231 25 R C 2.130 178.421 176.300 -0.015 0.000 1.119 25 R CA 1.307 57.396 56.100 -0.020 0.000 0.970 25 R CB -0.538 29.749 30.300 -0.021 0.000 0.864 25 R HN 0.527 nan 8.270 nan 0.000 0.440 26 L N 0.907 122.119 121.223 -0.019 0.000 2.093 26 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 26 L C 2.357 179.221 176.870 -0.010 0.000 1.085 26 L CA 1.422 56.254 54.840 -0.013 0.000 0.755 26 L CB -0.217 41.833 42.059 -0.016 0.000 0.904 26 L HN 0.126 nan 8.230 nan 0.000 0.435 27 K N -0.342 120.052 120.400 -0.011 0.000 2.097 27 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 27 K C 2.089 178.686 176.600 -0.006 0.000 1.049 27 K CA 1.151 57.434 56.287 -0.008 0.000 0.933 27 K CB 0.088 32.583 32.500 -0.008 0.000 0.717 27 K HN 0.242 nan 8.250 nan 0.000 0.442 28 K N 0.767 121.163 120.400 -0.007 0.000 1.965 28 K HA -0.157 4.162 4.320 -0.002 0.000 0.214 28 K C 2.105 178.702 176.600 -0.004 0.000 1.042 28 K CA 1.148 57.432 56.287 -0.005 0.000 0.950 28 K CB -0.724 31.773 32.500 -0.005 0.000 0.733 28 K HN 0.046 nan 8.250 nan 0.000 0.441 29 L N 1.618 122.839 121.223 -0.004 0.000 2.198 29 L HA -0.203 4.135 4.340 -0.002 0.000 0.218 29 L C 0.793 177.661 176.870 -0.002 0.000 1.084 29 L CA 1.581 56.420 54.840 -0.002 0.000 0.779 29 L CB -0.110 41.948 42.059 -0.002 0.000 0.890 29 L HN -0.045 nan 8.230 nan 0.000 0.439 30 V N 0.000 119.912 119.914 -0.003 0.000 2.409 30 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 30 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 30 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556