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 1k09_8_A DATA FIRST_RESID 2 DATA SEQUENCE KAXIIRYFYN AKDGLXQTFV YGGC 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 2 K HA 0.000 4.332 4.320 0.019 0.000 0.191 2 K C 0.000 176.614 176.600 0.023 0.000 0.988 2 K CA 0.000 56.297 56.287 0.016 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 6 I N 4.285 124.908 120.570 0.089 0.000 2.992 6 I HA -0.106 4.203 4.170 0.232 0.000 0.309 6 I C -1.235 174.963 176.117 0.134 0.000 1.170 6 I CA 0.118 61.516 61.300 0.163 0.000 1.862 6 I CB -2.243 35.784 38.000 0.045 0.000 1.579 6 I HN 0.180 8.425 8.210 0.057 0.000 0.885 7 R N 7.669 128.190 120.500 0.036 0.000 2.878 7 R HA -0.061 4.054 4.340 -0.374 0.000 0.239 7 R C -1.700 174.237 176.300 -0.606 0.000 1.515 7 R CA -0.479 55.457 56.100 -0.272 0.000 1.210 7 R CB -0.861 29.422 30.300 -0.027 0.000 1.209 7 R HN 0.545 8.775 8.270 0.093 0.095 0.610 8 Y N 3.622 123.422 120.300 -0.833 0.000 2.326 8 Y HA 0.213 4.662 4.550 -0.473 -0.183 0.337 8 Y C -0.318 175.081 175.900 -0.835 0.000 1.023 8 Y CA -0.066 57.653 58.100 -0.636 0.000 1.143 8 Y CB 1.372 39.630 38.460 -0.336 0.000 1.183 8 Y HN -0.419 7.636 8.280 -0.335 0.024 0.485 9 F N 4.961 124.893 119.950 -0.030 0.000 2.573 9 F HA 0.234 4.805 4.527 0.073 0.000 0.316 9 F C -2.034 173.819 175.800 0.089 0.000 1.148 9 F CA -1.409 56.603 58.000 0.021 0.000 0.940 9 F CB 3.754 42.722 39.000 -0.052 0.000 1.214 9 F HN 0.837 8.932 8.300 -0.263 0.046 0.448 10 Y N 4.243 124.643 120.300 0.167 0.000 2.485 10 Y HA 0.710 5.513 4.550 0.037 -0.230 0.345 10 Y C -1.428 174.506 175.900 0.056 0.000 0.998 10 Y CA -2.230 55.913 58.100 0.072 0.000 1.059 10 Y CB 3.056 41.554 38.460 0.064 0.000 1.234 10 Y HN 0.241 8.771 8.280 0.418 0.000 0.461 11 N N 5.307 123.662 118.700 -0.575 0.000 2.648 11 N HA 0.180 4.702 4.740 -0.363 0.000 0.261 11 N C -0.603 174.498 175.510 -0.682 0.000 1.138 11 N CA -0.830 51.931 53.050 -0.482 0.000 0.804 11 N CB 0.877 39.244 38.487 -0.201 0.000 1.237 11 N HN 0.401 8.339 8.380 -0.569 0.100 0.532 12 A N 4.745 127.096 122.820 -0.782 0.000 1.948 12 A HA -0.322 3.684 4.320 -0.522 0.000 0.220 12 A C 0.810 178.260 177.584 -0.224 0.000 1.177 12 A CA 2.479 54.233 52.037 -0.472 0.000 0.636 12 A CB -0.339 18.511 19.000 -0.251 0.000 0.815 12 A HN 0.521 8.231 8.150 -0.733 0.000 0.449 13 K N -2.411 117.879 120.400 -0.184 0.000 1.972 13 K HA -0.276 3.997 4.320 -0.078 0.000 0.227 13 K C 1.519 178.069 176.600 -0.084 0.000 1.046 13 K CA 1.849 58.073 56.287 -0.104 0.000 1.013 13 K CB -0.416 32.028 32.500 -0.092 0.000 0.741 13 K HN -0.455 7.758 8.250 -0.212 -0.090 0.446 14 D N -3.939 116.411 120.400 -0.084 0.000 2.378 14 D HA -0.087 4.534 4.640 -0.032 0.000 0.227 14 D C 0.620 176.896 176.300 -0.039 0.000 1.012 14 D CA 0.144 54.115 54.000 -0.048 0.000 0.905 14 D CB 0.235 41.013 40.800 -0.038 0.000 0.895 14 D HN -0.316 7.995 8.370 -0.098 0.000 0.532 15 G N -0.474 108.274 108.800 -0.086 0.000 2.415 15 G HA2 -0.380 3.557 3.960 -0.091 0.000 0.283 15 G HA3 -0.380 3.603 3.960 0.038 0.000 0.283 15 G C -1.556 173.387 174.900 0.071 0.000 1.014 15 G CA 0.818 45.908 45.100 -0.017 0.000 1.323 15 G HN -0.013 8.064 8.290 -0.151 0.122 0.502 19 T N 5.202 119.154 114.554 -1.002 0.000 3.816 19 T HA 0.310 4.094 4.350 -1.217 -0.164 0.232 19 T C -1.837 172.606 174.700 -0.430 0.000 1.125 19 T CA 0.096 61.613 62.100 -0.972 0.000 1.609 19 T CB 0.003 68.278 68.868 -0.988 0.000 0.805 19 T HN 0.222 7.770 8.240 -1.154 0.000 0.647 20 F N 3.364 123.205 119.950 -0.181 0.000 2.377 20 F HA 0.176 4.672 4.527 -0.052 0.000 0.328 20 F C -1.273 174.524 175.800 -0.004 0.000 1.094 20 F CA -2.152 55.817 58.000 -0.053 0.000 1.093 20 F CB 0.919 39.929 39.000 0.017 0.000 1.214 20 F HN -0.254 7.631 8.300 -0.692 0.000 0.518 21 V N -3.035 117.029 119.914 0.250 0.000 3.109 21 V HA 0.634 5.153 4.120 0.203 -0.278 0.311 21 V C -1.263 174.984 176.094 0.254 0.000 1.389 21 V CA -3.166 59.258 62.300 0.207 0.000 1.034 21 V CB 3.127 35.044 31.823 0.157 0.000 1.105 21 V HN 0.029 8.362 8.190 0.238 0.000 0.477 22 Y N -0.524 119.814 120.300 0.063 0.000 2.221 22 Y HA 0.204 4.775 4.550 0.035 0.000 0.317 22 Y C -1.613 174.307 175.900 0.034 0.000 1.196 22 Y CA -0.096 58.030 58.100 0.043 0.000 1.493 22 Y CB 1.065 39.552 38.460 0.045 0.000 1.268 22 Y HN 0.184 8.598 8.280 0.222 0.000 0.402 23 G N 3.757 112.606 108.800 0.082 0.000 2.795 23 G HA2 0.272 4.495 3.960 0.177 0.000 0.267 23 G HA3 0.272 4.266 3.960 0.057 0.000 0.267 23 G C -1.484 173.452 174.900 0.061 0.000 1.362 23 G CA -0.760 44.404 45.100 0.107 0.000 1.048 23 G HN 0.023 8.268 8.290 -0.075 0.000 0.547 24 G N -2.220 106.612 108.800 0.055 0.000 3.246 24 G HA2 0.295 4.257 3.960 0.004 0.000 0.160 24 G HA3 0.295 4.299 3.960 0.074 0.000 0.160 24 G C -0.130 174.782 174.900 0.021 0.000 1.458 24 G CA 0.631 45.754 45.100 0.039 0.000 1.139 24 G HN 0.720 9.042 8.290 0.054 0.000 0.750 25 C N 0.000 119.317 119.300 0.029 0.000 2.653 25 C HA 0.000 4.472 4.460 0.019 0.000 0.325 25 C CA 0.000 59.029 59.018 0.018 0.000 1.963 25 C CB 0.000 27.749 27.740 0.016 0.000 2.134 25 C HN 0.000 8.254 8.230 0.040 0.000 0.568