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 1by0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKKLEELERD LRKLKKKIKK LEEDNPW 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 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 K N 3.398 123.798 120.400 -0.000 0.000 3.100 2 K HA 0.060 4.379 4.320 -0.000 0.000 0.256 2 K C -0.642 175.957 176.600 -0.000 0.000 1.146 2 K CA -0.703 55.583 56.287 -0.000 0.000 1.233 2 K CB -0.787 31.713 32.500 -0.000 0.000 1.226 2 K HN 0.327 8.577 8.250 -0.000 0.000 0.442 3 K N -1.086 119.314 120.400 -0.000 0.000 2.569 3 K HA -0.121 4.199 4.320 -0.001 0.000 0.193 3 K C 0.494 177.094 176.600 -0.001 0.000 1.026 3 K CA 1.528 57.815 56.287 -0.001 0.000 1.093 3 K CB -0.217 32.283 32.500 -0.001 0.000 0.849 3 K HN -0.350 7.795 8.250 -0.000 0.105 0.509 4 L N 1.591 122.813 121.223 -0.001 0.000 2.194 4 L HA -0.033 4.307 4.340 -0.001 0.000 0.197 4 L C 0.891 177.761 176.870 -0.001 0.000 1.106 4 L CA 2.865 57.705 54.840 -0.001 0.000 0.785 4 L CB -0.576 41.483 42.059 -0.000 0.000 0.960 4 L HN -0.117 7.984 8.230 -0.000 0.129 0.465 5 E N -1.450 118.749 120.200 -0.000 0.000 2.150 5 E HA -0.347 4.003 4.350 -0.000 0.000 0.193 5 E C 2.417 179.017 176.600 -0.001 0.000 0.985 5 E CA 3.290 59.689 56.400 -0.000 0.000 0.814 5 E CB -0.377 29.323 29.700 -0.000 0.000 0.752 5 E HN 0.234 8.594 8.360 -0.000 0.000 0.466 6 E N -1.053 119.147 120.200 -0.001 0.000 2.012 6 E HA -0.308 4.042 4.350 -0.001 0.000 0.197 6 E C 2.036 178.635 176.600 -0.001 0.000 1.007 6 E CA 3.104 59.503 56.400 -0.001 0.000 0.816 6 E CB 0.063 29.763 29.700 -0.001 0.000 0.762 6 E HN -0.700 7.640 8.360 -0.001 0.019 0.451 7 L N -1.043 120.180 121.223 -0.001 0.000 2.127 7 L HA -0.279 4.060 4.340 -0.001 0.000 0.211 7 L C 2.143 179.013 176.870 -0.001 0.000 1.089 7 L CA 2.502 57.341 54.840 -0.001 0.000 0.757 7 L CB -0.613 41.445 42.059 -0.001 0.000 0.899 7 L HN -0.663 7.567 8.230 -0.001 0.000 0.434 8 E N -1.314 118.885 120.200 -0.001 0.000 2.114 8 E HA -0.455 3.894 4.350 -0.001 0.000 0.199 8 E C 2.674 179.273 176.600 -0.001 0.000 1.008 8 E CA 3.640 60.039 56.400 -0.001 0.000 0.810 8 E CB -0.497 29.202 29.700 -0.001 0.000 0.739 8 E HN -0.294 7.950 8.360 -0.001 0.115 0.456 9 R N -1.828 118.671 120.500 -0.001 0.000 2.075 9 R HA -0.256 4.083 4.340 -0.001 0.000 0.232 9 R C 2.281 178.580 176.300 -0.002 0.000 1.126 9 R CA 3.147 59.247 56.100 -0.001 0.000 0.963 9 R CB -0.082 30.217 30.300 -0.001 0.000 0.858 9 R HN -0.553 7.622 8.270 -0.001 0.094 0.435 10 D N -0.485 119.914 120.400 -0.002 0.000 2.190 10 D HA -0.280 4.359 4.640 -0.002 0.000 0.200 10 D C 2.419 178.718 176.300 -0.002 0.000 0.992 10 D CA 3.621 57.620 54.000 -0.002 0.000 0.854 10 D CB -0.361 40.438 40.800 -0.002 0.000 0.936 10 D HN -0.697 7.594 8.370 -0.001 0.078 0.462 11 L N -2.846 118.376 121.223 -0.002 0.000 2.109 11 L HA -0.098 4.241 4.340 -0.003 0.000 0.207 11 L C 1.481 178.350 176.870 -0.003 0.000 1.086 11 L CA 3.426 58.264 54.840 -0.002 0.000 0.760 11 L CB -0.388 41.670 42.059 -0.002 0.000 0.910 11 L HN -0.318 7.774 8.230 -0.002 0.137 0.437 12 R N -1.081 119.417 120.500 -0.003 0.000 2.189 12 R HA -0.301 4.037 4.340 -0.003 0.000 0.218 12 R C 2.322 178.620 176.300 -0.003 0.000 1.074 12 R CA 2.896 58.995 56.100 -0.003 0.000 0.991 12 R CB -0.415 29.884 30.300 -0.002 0.000 0.883 12 R HN -0.342 7.830 8.270 -0.002 0.096 0.457 13 K N 0.026 120.424 120.400 -0.003 0.000 2.103 13 K HA -0.308 4.010 4.320 -0.003 0.000 0.207 13 K C 2.003 178.600 176.600 -0.004 0.000 1.048 13 K CA 3.462 59.748 56.287 -0.003 0.000 0.930 13 K CB -0.254 32.245 32.500 -0.003 0.000 0.716 13 K HN -0.121 7.990 8.250 -0.003 0.138 0.444 14 L N -1.522 119.699 121.223 -0.004 0.000 1.973 14 L HA -0.357 3.981 4.340 -0.004 0.000 0.208 14 L C 1.932 178.799 176.870 -0.005 0.000 1.073 14 L CA 2.886 57.723 54.840 -0.004 0.000 0.746 14 L CB -0.108 41.948 42.059 -0.004 0.000 0.891 14 L HN -0.748 7.471 8.230 -0.004 0.008 0.433 15 K N -1.493 118.904 120.400 -0.005 0.000 2.228 15 K HA -0.413 3.903 4.320 -0.007 0.000 0.205 15 K C 2.902 179.498 176.600 -0.007 0.000 1.045 15 K CA 3.058 59.342 56.287 -0.006 0.000 0.931 15 K CB -0.597 31.899 32.500 -0.006 0.000 0.727 15 K HN -0.539 7.709 8.250 -0.005 0.000 0.458 16 K N -1.549 118.848 120.400 -0.006 0.000 2.032 16 K HA -0.296 4.020 4.320 -0.006 0.000 0.209 16 K C 1.866 178.462 176.600 -0.006 0.000 1.048 16 K CA 3.130 59.413 56.287 -0.006 0.000 0.927 16 K CB -0.065 32.432 32.500 -0.004 0.000 0.712 16 K HN -0.315 7.799 8.250 -0.005 0.133 0.441 17 K N -2.494 117.903 120.400 -0.006 0.000 2.078 17 K HA -0.063 4.253 4.320 -0.007 0.000 0.203 17 K C 2.092 178.687 176.600 -0.008 0.000 1.043 17 K CA 2.294 58.577 56.287 -0.007 0.000 0.960 17 K CB 0.822 33.319 32.500 -0.006 0.000 0.761 17 K HN -0.430 7.729 8.250 -0.006 0.088 0.448 18 I N 0.130 120.695 120.570 -0.008 0.000 2.127 18 I HA -0.403 3.761 4.170 -0.010 0.000 0.241 18 I C 0.781 176.891 176.117 -0.012 0.000 1.075 18 I CA 3.647 64.941 61.300 -0.009 0.000 1.334 18 I CB -0.195 37.800 38.000 -0.009 0.000 1.040 18 I HN 0.015 8.220 8.210 -0.007 0.000 0.405 19 K N -0.629 119.764 120.400 -0.011 0.000 2.211 19 K HA -0.388 3.923 4.320 -0.015 0.000 0.204 19 K C 2.139 178.730 176.600 -0.015 0.000 1.047 19 K CA 3.174 59.453 56.287 -0.013 0.000 0.935 19 K CB -0.513 31.980 32.500 -0.012 0.000 0.728 19 K HN -0.265 7.855 8.250 -0.010 0.124 0.452 20 K N -3.273 117.119 120.400 -0.013 0.000 2.057 20 K HA -0.222 4.089 4.320 -0.015 0.000 0.207 20 K C 2.867 179.458 176.600 -0.016 0.000 1.049 20 K CA 2.935 59.213 56.287 -0.014 0.000 0.931 20 K CB -0.395 32.098 32.500 -0.011 0.000 0.714 20 K HN -0.352 7.752 8.250 -0.011 0.140 0.440 21 L N -2.407 118.807 121.223 -0.015 0.000 2.083 21 L HA -0.187 4.143 4.340 -0.016 0.000 0.209 21 L C 1.431 178.288 176.870 -0.022 0.000 1.083 21 L CA 2.804 57.634 54.840 -0.017 0.000 0.752 21 L CB -0.449 41.602 42.059 -0.014 0.000 0.899 21 L HN -0.547 7.590 8.230 -0.014 0.084 0.433 22 E N -4.001 116.186 120.200 -0.022 0.000 2.511 22 E HA -0.155 4.177 4.350 -0.029 0.000 0.196 22 E C 0.036 176.615 176.600 -0.035 0.000 1.066 22 E CA 0.583 56.966 56.400 -0.028 0.000 0.871 22 E CB -0.077 29.607 29.700 -0.025 0.000 0.863 22 E HN -0.571 7.688 8.360 -0.020 0.089 0.520 23 E N -0.957 119.224 120.200 -0.031 0.000 4.252 23 E HA -0.155 4.173 4.350 -0.038 0.000 0.504 23 E C -0.258 176.313 176.600 -0.047 0.000 1.537 23 E CA 1.239 57.617 56.400 -0.036 0.000 3.138 23 E CB 0.676 30.360 29.700 -0.027 0.000 1.223 23 E HN -0.531 7.589 8.360 -0.026 0.224 0.580 24 D N -1.189 119.182 120.400 -0.048 0.000 2.800 24 D HA -0.157 4.452 4.640 -0.052 0.000 0.248 24 D C -1.535 174.708 176.300 -0.094 0.000 1.091 24 D CA 0.586 54.550 54.000 -0.060 0.000 0.746 24 D CB -0.951 39.817 40.800 -0.054 0.000 1.062 24 D HN -0.032 8.314 8.370 -0.040 0.000 0.431 25 N N -0.276 118.362 118.700 -0.104 0.000 2.492 25 N HA 0.228 4.850 4.740 -0.197 0.000 0.289 25 N C -1.169 174.209 175.510 -0.220 0.000 1.133 25 N CA -1.482 51.467 53.050 -0.168 0.000 0.961 25 N CB 1.151 39.557 38.487 -0.135 0.000 1.186 25 N HN -0.089 8.245 8.380 -0.077 0.000 0.493 26 P HA 0.080 4.298 4.420 -0.338 0.000 0.207 26 P C -1.144 175.987 177.300 -0.282 0.000 1.212 26 P CA 0.949 63.693 63.100 -0.595 0.000 0.914 26 P CB 0.405 31.186 31.700 -1.533 0.000 0.750 27 W N 0.000 121.300 121.300 -0.000 0.000 2.388 27 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 27 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 27 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 27 W HN 0.000 7.308 8.180 -1.453 0.000 0.535