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 1fi0_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPYNEWTLEL LEELKSEAVR H 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 13 E HA 0.000 4.113 4.350 -0.394 0.000 0.291 13 E C 0.000 176.328 176.600 -0.453 0.000 1.382 13 E CA 0.000 56.201 56.400 -0.331 0.000 0.976 13 E CB 0.000 29.548 29.700 -0.253 0.000 0.812 14 P HA 0.059 4.420 4.420 -0.097 0.000 0.220 14 P C 0.759 178.000 177.300 -0.098 0.000 1.152 14 P CA 1.424 64.459 63.100 -0.107 0.000 0.812 14 P CB 0.211 31.914 31.700 0.005 0.000 0.792 15 Y N -2.206 118.125 120.300 0.052 0.000 2.274 15 Y HA -0.228 4.394 4.550 0.120 0.000 0.290 15 Y C 1.637 177.658 175.900 0.202 0.000 1.145 15 Y CA 1.484 59.643 58.100 0.099 0.000 1.203 15 Y CB -1.820 36.633 38.460 -0.011 0.000 0.984 15 Y HN -0.144 8.153 8.280 0.028 0.000 0.533 16 N N -0.356 117.845 118.700 -0.831 0.000 2.060 16 N HA -0.485 4.256 4.740 0.001 0.000 0.195 16 N C 2.117 177.618 175.510 -0.014 0.000 1.028 16 N CA 4.010 56.874 53.050 -0.311 0.000 0.861 16 N CB -0.472 37.722 38.487 -0.488 0.000 1.029 16 N HN 0.386 7.572 8.380 -1.963 0.017 0.428 17 E N -1.308 118.873 120.200 -0.031 0.000 2.204 17 E HA -0.241 4.111 4.350 0.003 0.000 0.194 17 E C 2.021 178.686 176.600 0.108 0.000 0.989 17 E CA 2.291 58.708 56.400 0.029 0.000 0.824 17 E CB -0.354 29.352 29.700 0.010 0.000 0.756 17 E HN -0.288 8.004 8.360 -0.117 -0.003 0.477 18 W N 1.329 122.630 121.300 0.002 0.000 2.443 18 W HA -0.151 4.523 4.660 0.023 0.000 0.296 18 W C 1.380 177.931 176.519 0.053 0.000 1.202 18 W CA 3.640 61.007 57.345 0.037 0.000 1.312 18 W CB 0.561 30.061 29.460 0.067 0.000 1.120 18 W HN -0.068 8.155 8.180 0.338 0.160 0.536 19 T N 3.001 117.869 114.554 0.522 0.000 2.770 19 T HA -0.451 3.894 4.350 -0.009 0.000 0.263 19 T C 1.785 176.493 174.700 0.014 0.000 1.039 19 T CA 4.633 66.901 62.100 0.280 0.000 1.142 19 T CB -0.052 69.127 68.868 0.519 0.000 0.868 19 T HN 0.331 8.865 8.240 0.670 0.108 0.435 20 L N 0.612 121.870 121.223 0.058 0.000 1.956 20 L HA -0.410 3.939 4.340 0.015 0.000 0.216 20 L C 1.620 178.450 176.870 -0.067 0.000 1.073 20 L CA 3.546 58.387 54.840 0.001 0.000 0.762 20 L CB -1.057 41.008 42.059 0.011 0.000 0.889 20 L HN 0.220 8.526 8.230 0.126 0.000 0.433 21 E N -1.605 118.537 120.200 -0.097 0.000 2.209 21 E HA -0.359 4.288 4.350 -0.096 -0.354 0.196 21 E C 2.720 179.192 176.600 -0.214 0.000 0.993 21 E CA 2.760 59.079 56.400 -0.135 0.000 0.819 21 E CB -0.128 29.489 29.700 -0.137 0.000 0.745 21 E HN -0.715 7.603 8.360 -0.069 0.000 0.477 22 L N -0.902 120.122 121.223 -0.332 0.000 2.027 22 L HA -0.237 3.841 4.340 -0.438 0.000 0.206 22 L C 2.766 179.507 176.870 -0.216 0.000 1.074 22 L CA 2.917 57.503 54.840 -0.423 0.000 0.745 22 L CB -0.370 41.228 42.059 -0.769 0.000 0.898 22 L HN -0.571 7.310 8.230 -0.330 0.151 0.433 23 L N -1.601 119.541 121.223 -0.136 0.000 2.217 23 L HA -0.344 3.962 4.340 -0.057 0.000 0.211 23 L C 2.021 178.856 176.870 -0.057 0.000 1.107 23 L CA 2.231 57.032 54.840 -0.066 0.000 0.783 23 L CB -1.594 40.450 42.059 -0.025 0.000 0.919 23 L HN 0.691 8.665 8.230 -0.131 0.177 0.442 24 E N -1.198 118.961 120.200 -0.069 0.000 2.284 24 E HA -0.444 3.884 4.350 -0.038 0.000 0.200 24 E C 2.392 178.963 176.600 -0.049 0.000 1.008 24 E CA 3.384 59.752 56.400 -0.053 0.000 0.829 24 E CB -0.564 29.098 29.700 -0.062 0.000 0.744 24 E HN 0.035 8.228 8.360 -0.087 0.115 0.491 25 E N -1.847 118.315 120.200 -0.063 0.000 2.299 25 E HA -0.141 4.185 4.350 -0.039 0.000 0.193 25 E C 2.237 178.823 176.600 -0.024 0.000 0.998 25 E CA 1.763 58.134 56.400 -0.047 0.000 0.851 25 E CB 0.087 29.747 29.700 -0.068 0.000 0.795 25 E HN -0.600 7.548 8.360 -0.087 0.159 0.492 26 L N 0.075 121.284 121.223 -0.025 0.000 2.131 26 L HA -0.237 4.107 4.340 0.007 0.000 0.206 26 L C 1.459 178.333 176.870 0.008 0.000 1.087 26 L CA 2.686 57.524 54.840 -0.003 0.000 0.767 26 L CB -0.120 41.935 42.059 -0.006 0.000 0.917 26 L HN 0.451 8.467 8.230 -0.039 0.190 0.441 27 K N 0.162 120.560 120.400 -0.003 0.000 2.026 27 K HA -0.430 3.893 4.320 0.005 0.000 0.208 27 K C 2.254 178.853 176.600 -0.002 0.000 1.048 27 K CA 3.750 60.036 56.287 -0.001 0.000 0.929 27 K CB -0.221 32.273 32.500 -0.010 0.000 0.713 27 K HN 0.357 8.598 8.250 -0.014 0.000 0.439 28 S N -0.340 115.355 115.700 -0.008 0.000 2.370 28 S HA -0.319 4.135 4.470 -0.027 0.000 0.226 28 S C 2.310 176.909 174.600 -0.002 0.000 1.033 28 S CA 3.942 62.133 58.200 -0.015 0.000 1.011 28 S CB -0.363 62.828 63.200 -0.016 0.000 0.852 28 S HN -0.490 7.813 8.310 -0.012 0.000 0.457 29 E N 1.968 122.195 120.200 0.045 0.000 2.031 29 E HA -0.289 4.182 4.350 0.202 0.000 0.193 29 E C 2.329 179.035 176.600 0.178 0.000 0.994 29 E CA 2.729 59.222 56.400 0.155 0.000 0.800 29 E CB -0.394 29.381 29.700 0.126 0.000 0.752 29 E HN -0.782 7.512 8.360 0.032 0.085 0.447 30 A N -0.539 122.338 122.820 0.094 0.000 1.883 30 A HA -0.300 4.085 4.320 0.109 0.000 0.217 30 A C 2.749 180.347 177.584 0.024 0.000 1.186 30 A CA 3.029 55.110 52.037 0.073 0.000 0.624 30 A CB -0.447 18.576 19.000 0.038 0.000 0.822 30 A HN 0.402 8.483 8.150 0.064 0.108 0.444 31 V N -1.188 118.719 119.914 -0.012 0.000 2.594 31 V HA -0.381 3.717 4.120 -0.036 0.000 0.253 31 V C 1.808 177.827 176.094 -0.125 0.000 1.069 31 V CA 3.709 65.979 62.300 -0.049 0.000 1.082 31 V CB -0.122 31.676 31.823 -0.043 0.000 0.680 31 V HN 0.605 8.605 8.190 -0.002 0.188 0.469 32 R N -2.619 117.756 120.500 -0.207 0.000 2.193 32 R HA -0.134 3.971 4.340 -0.391 0.000 0.213 32 R C 0.005 175.738 176.300 -0.945 0.000 1.055 32 R CA 1.639 57.405 56.100 -0.557 0.000 0.995 32 R CB 0.724 30.666 30.300 -0.596 0.000 0.893 32 R HN 0.184 8.128 8.270 -0.112 0.259 0.459 33 H N 0.000 119.067 119.070 -0.006 0.000 2.539 33 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 33 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 33 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 33 H HN 0.000 8.054 8.280 -0.097 0.168 0.496