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 3c59_1_B DATA FIRST_RESID 9 DATA SEQUENCE DLSKQXEEEA VRXFIEWLKN GGPSSGA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.300 176.300 -0.000 0.000 2.045 9 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 9 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 10 L N 1.935 123.157 121.223 -0.001 0.000 2.083 10 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 10 L C 2.374 179.243 176.870 -0.001 0.000 1.083 10 L CA 1.640 56.480 54.840 -0.001 0.000 0.752 10 L CB -0.449 41.609 42.059 -0.001 0.000 0.899 10 L HN 0.532 nan 8.230 nan 0.000 0.433 11 S N -0.298 115.400 115.700 -0.003 0.000 2.371 11 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 11 S C 2.143 176.740 174.600 -0.005 0.000 1.029 11 S CA 0.945 59.142 58.200 -0.005 0.000 0.978 11 S CB -0.182 63.014 63.200 -0.007 0.000 0.833 11 S HN 0.290 nan 8.310 nan 0.000 0.466 12 K N 0.845 121.243 120.400 -0.003 0.000 2.097 12 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 12 K C 1.149 177.750 176.600 0.001 0.000 1.050 12 K CA 0.623 56.909 56.287 -0.002 0.000 0.938 12 K CB -0.302 32.197 32.500 -0.001 0.000 0.718 12 K HN 0.573 nan 8.250 nan 0.000 0.442 16 E N 0.838 121.046 120.200 0.012 0.000 2.110 16 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 16 E C 1.427 178.047 176.600 0.033 0.000 0.988 16 E CA 1.373 57.786 56.400 0.022 0.000 0.804 16 E CB 0.235 29.946 29.700 0.019 0.000 0.745 16 E HN 0.163 nan 8.360 nan 0.000 0.458 17 E N 0.252 120.468 120.200 0.027 0.000 2.047 17 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 17 E C 2.004 178.630 176.600 0.044 0.000 0.987 17 E CA 1.000 57.420 56.400 0.033 0.000 0.799 17 E CB -0.423 29.291 29.700 0.023 0.000 0.752 17 E HN 0.345 nan 8.360 nan 0.000 0.449 18 A N 1.064 123.905 122.820 0.034 0.000 1.917 18 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 18 A C 2.624 180.258 177.584 0.084 0.000 1.182 18 A CA 1.855 53.914 52.037 0.038 0.000 0.633 18 A CB -0.771 18.231 19.000 0.004 0.000 0.819 18 A HN 0.153 nan 8.150 nan 0.000 0.448 19 V N 0.059 120.022 119.914 0.082 0.000 2.358 19 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 19 V C 1.694 177.902 176.094 0.191 0.000 1.047 19 V CA 1.373 63.758 62.300 0.141 0.000 1.035 19 V CB -0.795 31.084 31.823 0.093 0.000 0.658 19 V HN 0.488 nan 8.190 nan 0.000 0.452 23 I N 2.016 122.610 120.570 0.039 0.000 2.226 23 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 23 I C 2.094 178.167 176.117 -0.074 0.000 1.100 23 I CA 1.456 62.700 61.300 -0.093 0.000 1.374 23 I CB -1.201 36.813 38.000 0.024 0.000 1.057 23 I HN 0.277 nan 8.210 nan 0.000 0.413 24 E N -0.179 120.030 120.200 0.017 0.000 2.077 24 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 24 E C 1.931 178.552 176.600 0.035 0.000 0.989 24 E CA 1.162 57.577 56.400 0.024 0.000 0.800 24 E CB -0.541 29.194 29.700 0.058 0.000 0.746 24 E HN 0.656 nan 8.360 nan 0.000 0.452 25 W N 1.629 122.856 121.300 -0.122 0.000 2.338 25 W HA -0.151 4.509 4.660 -0.000 0.000 0.304 25 W C 1.943 178.354 176.519 -0.180 0.000 1.212 25 W CA 1.344 58.616 57.345 -0.122 0.000 1.264 25 W CB -0.416 28.996 29.460 -0.081 0.000 1.142 25 W HN -0.010 nan 8.180 nan 0.000 0.512 26 L N 0.604 121.621 121.223 -0.343 0.000 2.046 26 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 26 L C 2.451 179.117 176.870 -0.341 0.000 1.077 26 L CA 1.828 56.376 54.840 -0.486 0.000 0.747 26 L CB -0.909 40.889 42.059 -0.435 0.000 0.896 26 L HN -0.084 nan 8.230 nan 0.000 0.432 27 K N -0.163 120.106 120.400 -0.218 0.000 2.147 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 27 K C 1.551 178.058 176.600 -0.154 0.000 1.049 27 K CA 0.999 57.196 56.287 -0.151 0.000 0.936 27 K CB -0.147 32.298 32.500 -0.092 0.000 0.722 27 K HN 0.264 nan 8.250 nan 0.000 0.446 28 N N -0.342 118.252 118.700 -0.176 0.000 2.461 28 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 28 N C 0.840 176.213 175.510 -0.227 0.000 1.134 28 N CA 1.062 54.018 53.050 -0.158 0.000 0.878 28 N CB 1.200 39.631 38.487 -0.093 0.000 0.972 28 N HN 0.429 nan 8.380 nan 0.000 0.456 29 G N -1.013 107.589 108.800 -0.331 0.000 2.205 29 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.180 29 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.180 29 G C 0.676 175.261 174.900 -0.525 0.000 1.004 29 G CA 0.177 45.080 45.100 -0.328 0.000 0.670 29 G HN 0.638 nan 8.290 nan 0.000 0.496 30 G N 0.945 109.170 108.800 -0.958 0.000 2.596 30 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.295 30 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.295 30 G C -0.452 173.739 174.900 -1.183 0.000 1.240 30 G CA 1.218 45.300 45.100 -1.696 0.000 0.985 30 G HN 0.868 nan 8.290 nan 0.000 0.555 31 P HA 0.032 nan 4.420 nan 0.000 0.228 31 P C 1.698 178.966 177.300 -0.054 0.000 1.151 31 P CA 1.924 64.999 63.100 -0.041 0.000 0.770 31 P CB -0.135 31.611 31.700 0.076 0.000 0.786 32 S N -1.252 114.355 115.700 -0.155 0.000 2.336 32 S HA 0.013 4.482 4.470 -0.000 0.000 0.216 32 S C 1.897 176.451 174.600 -0.076 0.000 1.032 32 S CA 1.202 59.343 58.200 -0.098 0.000 0.973 32 S CB -0.230 62.901 63.200 -0.115 0.000 0.888 32 S HN 0.179 nan 8.310 nan 0.000 0.455 33 S N -1.433 114.194 115.700 -0.122 0.000 3.600 33 S HA 0.570 5.039 4.470 -0.000 0.000 0.179 33 S C 0.285 174.838 174.600 -0.078 0.000 0.816 33 S CA 0.332 58.491 58.200 -0.069 0.000 0.916 33 S CB 0.392 63.557 63.200 -0.058 0.000 1.164 33 S HN 0.791 nan 8.310 nan 0.000 0.709 34 G N 1.063 109.758 108.800 -0.174 0.000 3.019 34 G HA2 0.463 4.422 3.960 -0.000 0.000 0.686 34 G HA3 0.463 4.422 3.960 -0.000 0.000 0.686 34 G C -0.493 174.455 174.900 0.080 0.000 1.056 34 G CA -0.367 44.559 45.100 -0.289 0.000 0.774 34 G HN 1.306 nan 8.290 nan 0.000 0.583 35 A N 0.000 122.895 122.820 0.125 0.000 2.254 35 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 35 A CA 0.000 52.166 52.037 0.215 0.000 0.836 35 A CB 0.000 19.062 19.000 0.104 0.000 0.831 35 A HN 0.000 nan 8.150 nan 0.000 0.486