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 1wnk_8_A DATA FIRST_RESID 1 DATA SEQUENCE ETREQRAIRL ARMSAYAARR LAN 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 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 1 E C 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 T N 0.779 115.330 114.554 -0.004 0.000 2.923 2 T HA 0.258 4.606 4.350 -0.003 0.000 0.281 2 T C 0.476 175.174 174.700 -0.003 0.000 0.995 2 T CA -1.447 60.651 62.100 -0.003 0.000 0.985 2 T CB 1.338 70.203 68.868 -0.004 0.000 1.114 2 T HN -0.178 8.059 8.240 -0.005 0.000 0.548 3 R N 1.946 122.445 120.500 -0.002 0.000 2.091 3 R HA -0.330 4.009 4.340 -0.002 0.000 0.238 3 R C 1.836 178.134 176.300 -0.002 0.000 1.136 3 R CA 3.696 59.794 56.100 -0.002 0.000 0.959 3 R CB -0.015 30.284 30.300 -0.001 0.000 0.856 3 R HN 0.547 8.816 8.270 -0.002 0.000 0.437 4 E N -0.796 119.403 120.200 -0.003 0.000 2.038 4 E HA -0.332 4.017 4.350 -0.003 0.000 0.195 4 E C 2.070 178.668 176.600 -0.004 0.000 1.000 4 E CA 3.491 59.889 56.400 -0.003 0.000 0.803 4 E CB -0.550 29.148 29.700 -0.004 0.000 0.750 4 E HN -0.436 7.923 8.360 -0.003 0.000 0.448 5 Q N -1.641 118.155 119.800 -0.005 0.000 2.096 5 Q HA -0.348 3.987 4.340 -0.009 0.000 0.204 5 Q C 2.754 178.750 176.000 -0.007 0.000 0.982 5 Q CA 3.325 59.123 55.803 -0.007 0.000 0.850 5 Q CB -0.455 28.278 28.738 -0.008 0.000 0.901 5 Q HN 0.127 8.394 8.270 -0.005 0.000 0.422 6 R N -0.920 119.577 120.500 -0.005 0.000 2.080 6 R HA -0.330 4.008 4.340 -0.004 0.000 0.236 6 R C 2.027 178.326 176.300 -0.002 0.000 1.137 6 R CA 2.871 58.969 56.100 -0.003 0.000 0.943 6 R CB -0.196 30.102 30.300 -0.002 0.000 0.846 6 R HN -0.242 8.026 8.270 -0.004 0.000 0.431 7 A N -1.119 121.700 122.820 -0.002 0.000 1.849 7 A HA -0.308 4.013 4.320 0.001 0.000 0.217 7 A C 2.133 179.717 177.584 -0.001 0.000 1.202 7 A CA 3.055 55.091 52.037 -0.000 0.000 0.629 7 A CB -0.891 18.109 19.000 -0.000 0.000 0.834 7 A HN -0.175 7.974 8.150 -0.002 0.000 0.447 8 I N -4.321 116.248 120.570 -0.003 0.000 2.300 8 I HA -0.594 3.574 4.170 -0.002 0.000 0.252 8 I C 1.718 177.831 176.117 -0.006 0.000 1.119 8 I CA 3.260 64.558 61.300 -0.005 0.000 1.384 8 I CB -0.738 37.257 38.000 -0.008 0.000 1.062 8 I HN -0.195 8.012 8.210 -0.003 0.000 0.426 9 R N -0.388 120.108 120.500 -0.007 0.000 2.075 9 R HA -0.243 4.089 4.340 -0.014 0.000 0.232 9 R C 2.360 178.661 176.300 0.000 0.000 1.126 9 R CA 2.824 58.919 56.100 -0.007 0.000 0.963 9 R CB -0.597 29.699 30.300 -0.007 0.000 0.858 9 R HN -0.389 7.740 8.270 -0.006 0.137 0.435 10 L N -1.386 119.839 121.223 0.003 0.000 2.017 10 L HA -0.347 3.999 4.340 0.010 0.000 0.208 10 L C 1.766 178.644 176.870 0.013 0.000 1.073 10 L CA 2.984 57.829 54.840 0.008 0.000 0.745 10 L CB -0.768 41.295 42.059 0.007 0.000 0.894 10 L HN 0.038 8.158 8.230 0.001 0.110 0.432 11 A N -0.970 121.856 122.820 0.011 0.000 1.858 11 A HA -0.337 3.993 4.320 0.017 0.000 0.216 11 A C 2.125 179.723 177.584 0.023 0.000 1.190 11 A CA 3.153 55.199 52.037 0.015 0.000 0.617 11 A CB -0.880 18.127 19.000 0.011 0.000 0.827 11 A HN 0.035 8.189 8.150 0.007 0.000 0.443 12 R N -1.818 118.691 120.500 0.014 0.000 2.096 12 R HA -0.329 4.026 4.340 0.025 0.000 0.235 12 R C 2.641 178.965 176.300 0.040 0.000 1.127 12 R CA 3.326 59.434 56.100 0.013 0.000 0.968 12 R CB -0.253 30.032 30.300 -0.025 0.000 0.861 12 R HN 0.180 8.344 8.270 0.005 0.108 0.440 13 M N -0.079 119.540 119.600 0.031 0.000 2.067 13 M HA -0.340 4.176 4.480 0.059 0.000 0.260 13 M C 2.263 178.606 176.300 0.072 0.000 1.069 13 M CA 3.878 59.208 55.300 0.050 0.000 1.117 13 M CB -0.413 32.205 32.600 0.030 0.000 1.334 13 M HN 0.269 8.450 8.290 0.017 0.120 0.407 14 S N -1.078 114.653 115.700 0.051 0.000 2.402 14 S HA -0.209 4.286 4.470 0.042 0.000 0.229 14 S C 2.143 176.778 174.600 0.058 0.000 1.021 14 S CA 3.043 61.270 58.200 0.045 0.000 0.974 14 S CB -0.103 63.114 63.200 0.029 0.000 0.800 14 S HN -0.209 8.124 8.310 0.038 0.000 0.484 15 A N 2.372 125.236 122.820 0.073 0.000 1.845 15 A HA -0.228 4.127 4.320 0.059 0.000 0.215 15 A C 1.780 179.444 177.584 0.134 0.000 1.195 15 A CA 3.196 55.285 52.037 0.087 0.000 0.616 15 A CB -1.060 17.992 19.000 0.087 0.000 0.832 15 A HN 0.277 8.263 8.150 0.066 0.203 0.443 16 Y N -0.330 119.970 120.300 -0.000 0.000 2.145 16 Y HA -0.452 4.098 4.550 -0.000 0.000 0.286 16 Y C 1.865 177.765 175.900 -0.000 0.000 1.145 16 Y CA 2.721 60.821 58.100 -0.000 0.000 1.148 16 Y CB -0.152 38.308 38.460 -0.000 0.000 0.981 16 Y HN -0.028 8.405 8.280 0.256 0.000 0.507 17 A N -1.805 121.077 122.820 0.104 0.000 1.877 17 A HA -0.462 3.857 4.320 -0.001 0.000 0.216 17 A C 1.716 179.291 177.584 -0.016 0.000 1.186 17 A CA 3.148 55.200 52.037 0.025 0.000 0.620 17 A CB -1.107 17.919 19.000 0.044 0.000 0.822 17 A HN -0.089 8.157 8.150 0.161 0.000 0.443 18 A N -1.640 121.182 122.820 0.002 0.000 1.902 18 A HA -0.391 3.923 4.320 -0.010 0.000 0.217 18 A C 2.042 179.607 177.584 -0.033 0.000 1.181 18 A CA 2.933 54.965 52.037 -0.009 0.000 0.623 18 A CB -0.664 18.340 19.000 0.006 0.000 0.818 18 A HN 0.283 8.333 8.150 0.028 0.117 0.443 19 R N -2.111 118.359 120.500 -0.050 0.000 2.092 19 R HA -0.288 4.021 4.340 -0.052 0.000 0.231 19 R C 2.404 178.630 176.300 -0.123 0.000 1.119 19 R CA 2.888 58.938 56.100 -0.083 0.000 0.970 19 R CB 0.053 30.294 30.300 -0.100 0.000 0.864 19 R HN -0.246 8.005 8.270 -0.032 0.000 0.440 20 R N -1.563 118.835 120.500 -0.169 0.000 2.064 20 R HA -0.210 4.021 4.340 -0.180 0.000 0.228 20 R C 2.144 178.390 176.300 -0.089 0.000 1.144 20 R CA 2.420 58.423 56.100 -0.162 0.000 0.932 20 R CB 0.016 30.206 30.300 -0.184 0.000 0.833 20 R HN -0.302 7.779 8.270 -0.181 0.080 0.429 21 L N -3.485 117.700 121.223 -0.064 0.000 2.265 21 L HA -0.238 4.079 4.340 -0.038 0.000 0.215 21 L C 0.019 176.868 176.870 -0.035 0.000 1.117 21 L CA 1.202 56.018 54.840 -0.040 0.000 0.782 21 L CB -0.225 41.818 42.059 -0.026 0.000 0.914 21 L HN -0.313 7.878 8.230 -0.065 0.000 0.441 22 A N -1.862 120.934 122.820 -0.040 0.000 2.482 22 A HA -0.194 4.112 4.320 -0.023 0.000 0.249 22 A C -1.144 176.423 177.584 -0.029 0.000 1.114 22 A CA 0.267 52.285 52.037 -0.031 0.000 0.797 22 A CB 0.179 19.159 19.000 -0.032 0.000 1.067 22 A HN -0.596 7.390 8.150 -0.049 0.135 0.514 23 N N 0.000 118.687 118.700 -0.022 0.000 1.763 23 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 23 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 23 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 23 N HN 0.000 8.368 8.380 -0.019 0.000 0.667