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 1wn4_4_A DATA FIRST_RESID 1 DATA SEQUENCE ALETQKPNHL LEEALVAFAK KGNLGGLP 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 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 L N -1.751 119.470 121.223 -0.003 0.000 3.598 2 L HA -0.280 4.058 4.340 -0.003 0.000 0.422 2 L C -1.458 175.409 176.870 -0.005 0.000 1.262 2 L CA -0.179 54.659 54.840 -0.003 0.000 0.889 2 L CB -0.521 41.537 42.059 -0.002 0.000 1.857 2 L HN 0.319 8.547 8.230 -0.003 0.000 0.858 3 E N 0.279 120.475 120.200 -0.006 0.000 2.414 3 E HA -0.076 4.269 4.350 -0.007 0.000 0.263 3 E C 0.097 176.690 176.600 -0.011 0.000 1.000 3 E CA 0.478 56.874 56.400 -0.008 0.000 0.914 3 E CB 0.107 29.803 29.700 -0.007 0.000 0.948 3 E HN -0.219 8.138 8.360 -0.005 0.000 0.444 4 T N -0.560 113.985 114.554 -0.014 0.000 3.882 4 T HA -0.434 3.903 4.350 -0.022 0.000 0.366 4 T C -0.712 173.975 174.700 -0.023 0.000 0.760 4 T CA 0.947 63.035 62.100 -0.021 0.000 1.931 4 T CB -1.891 66.963 68.868 -0.024 0.000 1.807 4 T HN 0.213 8.446 8.240 -0.012 0.000 0.790 5 Q N -0.619 119.171 119.800 -0.017 0.000 2.337 5 Q HA -0.076 4.257 4.340 -0.012 0.000 0.270 5 Q C -0.040 175.949 176.000 -0.019 0.000 1.002 5 Q CA 0.187 55.982 55.803 -0.013 0.000 0.888 5 Q CB 0.730 29.465 28.738 -0.006 0.000 1.222 5 Q HN -0.286 7.976 8.270 -0.014 0.000 0.400 6 K N 3.989 124.379 120.400 -0.016 0.000 2.383 6 K HA 0.193 4.482 4.320 -0.051 0.000 0.286 6 K C -1.458 175.148 176.600 0.011 0.000 1.051 6 K CA -1.435 54.841 56.287 -0.018 0.000 0.974 6 K CB -0.451 32.048 32.500 -0.002 0.000 0.968 6 K HN 0.253 8.497 8.250 -0.010 0.000 0.475 7 P HA 0.026 4.461 4.420 0.025 0.000 0.342 7 P C 0.122 177.461 177.300 0.066 0.000 1.384 7 P CA -0.510 62.611 63.100 0.035 0.000 0.837 7 P CB 0.689 32.407 31.700 0.029 0.000 2.025 8 N N -1.376 117.363 118.700 0.065 0.000 2.683 8 N HA -0.114 4.658 4.740 0.053 0.000 0.256 8 N C 0.101 175.670 175.510 0.098 0.000 1.270 8 N CA -0.613 52.475 53.050 0.064 0.000 0.954 8 N CB -1.325 37.187 38.487 0.041 0.000 1.289 8 N HN 0.499 8.911 8.380 0.054 0.000 0.508 9 H N 2.493 121.567 119.070 0.007 0.000 2.357 9 H HA -0.265 4.509 4.556 0.009 -0.212 0.301 9 H C 1.434 176.767 175.328 0.008 0.000 1.082 9 H CA 3.712 59.765 56.048 0.008 0.000 1.342 9 H CB 0.374 30.140 29.762 0.006 0.000 1.389 9 H HN 0.007 8.266 8.280 0.193 0.137 0.511 10 L N -3.764 117.468 121.223 0.014 0.000 2.081 10 L HA -0.176 4.309 4.340 -0.102 -0.207 0.212 10 L C 1.707 178.537 176.870 -0.066 0.000 1.080 10 L CA 2.699 57.509 54.840 -0.051 0.000 0.754 10 L CB -0.666 41.392 42.059 -0.001 0.000 0.893 10 L HN -0.075 8.214 8.230 0.098 0.000 0.433 11 L N -1.469 119.735 121.223 -0.032 0.000 2.127 11 L HA -0.154 4.168 4.340 -0.031 0.000 0.203 11 L C 1.797 178.649 176.870 -0.030 0.000 1.080 11 L CA 2.393 57.218 54.840 -0.026 0.000 0.768 11 L CB -0.599 41.457 42.059 -0.005 0.000 0.924 11 L HN -0.597 7.618 8.230 -0.006 0.012 0.444 12 E N -0.559 119.624 120.200 -0.030 0.000 2.153 12 E HA -0.427 3.926 4.350 0.005 0.000 0.194 12 E C 2.041 178.602 176.600 -0.066 0.000 0.988 12 E CA 3.368 59.756 56.400 -0.020 0.000 0.811 12 E CB -0.669 29.046 29.700 0.026 0.000 0.746 12 E HN 0.223 8.574 8.360 -0.015 0.000 0.466 13 E N 0.250 120.345 120.200 -0.174 0.000 2.051 13 E HA -0.344 3.905 4.350 -0.168 0.000 0.192 13 E C 2.404 178.959 176.600 -0.075 0.000 0.991 13 E CA 2.781 59.069 56.400 -0.187 0.000 0.799 13 E CB -0.430 29.087 29.700 -0.305 0.000 0.748 13 E HN 0.416 8.521 8.360 -0.229 0.118 0.449 14 A N -0.655 122.132 122.820 -0.056 0.000 1.930 14 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 14 A C 1.926 179.537 177.584 0.044 0.000 1.175 14 A CA 2.740 54.769 52.037 -0.012 0.000 0.627 14 A CB -0.646 18.336 19.000 -0.030 0.000 0.815 14 A HN -0.649 7.455 8.150 -0.077 0.000 0.443 15 L N -0.725 120.522 121.223 0.040 0.000 2.017 15 L HA -0.390 4.040 4.340 0.151 0.000 0.208 15 L C 1.940 178.869 176.870 0.099 0.000 1.073 15 L CA 3.089 57.984 54.840 0.093 0.000 0.745 15 L CB 0.116 42.210 42.059 0.058 0.000 0.894 15 L HN 0.010 8.141 8.230 0.005 0.102 0.432 16 V N -1.384 118.558 119.914 0.046 0.000 2.343 16 V HA -0.617 3.518 4.120 0.025 0.000 0.247 16 V C 1.672 177.790 176.094 0.039 0.000 1.051 16 V CA 4.408 66.725 62.300 0.030 0.000 1.036 16 V CB -0.505 31.325 31.823 0.011 0.000 0.654 16 V HN 0.370 8.468 8.190 0.021 0.104 0.451 17 A N 0.395 123.247 122.820 0.053 0.000 1.908 17 A HA -0.289 4.055 4.320 0.039 0.000 0.218 17 A C 2.063 179.723 177.584 0.126 0.000 1.181 17 A CA 3.172 55.248 52.037 0.066 0.000 0.627 17 A CB -0.806 18.227 19.000 0.055 0.000 0.818 17 A HN -0.237 7.866 8.150 0.041 0.072 0.445 18 F N -0.604 119.336 119.950 -0.016 0.000 2.163 18 F HA -0.325 4.195 4.527 -0.011 0.000 0.297 18 F C 1.943 177.737 175.800 -0.009 0.000 1.094 18 F CA 1.226 59.218 58.000 -0.012 0.000 1.290 18 F CB 0.074 39.066 39.000 -0.012 0.000 1.017 18 F HN -0.130 8.321 8.300 0.251 0.000 0.483 19 A N -0.437 122.337 122.820 -0.076 0.000 1.933 19 A HA -0.370 3.767 4.320 -0.305 0.000 0.218 19 A C 1.860 179.357 177.584 -0.145 0.000 1.175 19 A CA 3.064 55.000 52.037 -0.168 0.000 0.628 19 A CB -0.984 17.981 19.000 -0.057 0.000 0.814 19 A HN 0.564 8.585 8.150 0.077 0.176 0.444 20 K N -1.134 119.223 120.400 -0.073 0.000 2.211 20 K HA -0.193 4.099 4.320 -0.048 0.000 0.204 20 K C 2.301 178.858 176.600 -0.072 0.000 1.047 20 K CA 1.773 58.029 56.287 -0.052 0.000 0.935 20 K CB -0.084 32.406 32.500 -0.016 0.000 0.728 20 K HN 0.136 8.252 8.250 -0.033 0.114 0.452 21 K N -0.981 119.356 120.400 -0.105 0.000 3.025 21 K HA -0.101 4.185 4.320 -0.057 0.000 0.260 21 K C -0.513 175.996 176.600 -0.152 0.000 1.023 21 K CA -0.656 55.568 56.287 -0.105 0.000 1.194 21 K CB -1.589 30.864 32.500 -0.078 0.000 1.094 21 K HN -0.583 7.449 8.250 -0.122 0.145 0.460 22 G N -1.360 107.360 108.800 -0.134 0.000 2.225 22 G HA2 -0.341 3.560 3.960 -0.098 0.000 0.267 22 G HA3 -0.341 3.561 3.960 -0.096 0.000 0.267 22 G C -0.157 174.636 174.900 -0.177 0.000 1.024 22 G CA 0.649 45.675 45.100 -0.123 0.000 0.784 22 G HN -0.082 8.005 8.290 -0.111 0.136 0.507 23 N N -0.761 117.770 118.700 -0.281 0.000 2.250 23 N HA -0.169 4.366 4.740 -0.342 0.000 0.181 23 N C -0.195 175.195 175.510 -0.199 0.000 1.017 23 N CA 1.717 54.549 53.050 -0.363 0.000 0.866 23 N CB 1.324 39.383 38.487 -0.714 0.000 0.985 23 N HN -0.224 7.855 8.380 -0.290 0.127 0.429 24 L N -7.485 113.649 121.223 -0.148 0.000 2.582 24 L HA 0.405 4.701 4.340 -0.074 0.000 0.257 24 L C 0.349 177.181 176.870 -0.064 0.000 0.974 24 L CA -0.311 54.478 54.840 -0.086 0.000 0.851 24 L CB 2.021 44.041 42.059 -0.065 0.000 1.424 24 L HN -0.672 7.463 8.230 -0.159 0.000 0.412 25 G N 0.429 109.202 108.800 -0.044 0.000 3.078 25 G HA2 -0.378 3.567 3.960 -0.026 0.000 0.227 25 G HA3 -0.378 3.563 3.960 -0.031 0.000 0.227 25 G C 0.296 175.176 174.900 -0.034 0.000 1.306 25 G CA 0.230 45.310 45.100 -0.033 0.000 0.841 25 G HN 0.692 8.958 8.290 -0.040 0.000 0.530 26 G N -0.007 108.767 108.800 -0.044 0.000 2.198 26 G HA2 -0.344 3.587 3.960 -0.049 0.000 0.257 26 G HA3 -0.344 3.594 3.960 -0.036 0.000 0.257 26 G C -0.797 174.086 174.900 -0.030 0.000 1.042 26 G CA 0.188 45.264 45.100 -0.040 0.000 0.791 26 G HN -0.129 8.034 8.290 -0.055 0.094 0.502 27 L N -2.365 118.841 121.223 -0.028 0.000 1.382 27 L HA 0.293 4.621 4.340 -0.019 0.000 0.119 27 L C -1.530 175.329 176.870 -0.017 0.000 1.393 27 L CA 1.344 56.172 54.840 -0.020 0.000 1.170 27 L CB -0.182 41.868 42.059 -0.015 0.000 2.429 27 L HN -0.192 7.996 8.230 -0.032 0.022 0.470 28 P HA 0.000 4.415 4.420 -0.008 0.000 0.216 28 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 28 P CB 0.000 31.694 31.700 -0.010 0.000 0.726