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 1g26_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVHcDMEVIc PDGYTcCRLP SGAWGcCPFT Q 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 V HA 0.000 4.063 4.120 -0.094 0.000 0.244 1 V C 0.000 175.973 176.094 -0.202 0.000 1.182 1 V CA 0.000 62.221 62.300 -0.131 0.000 1.235 1 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 2 V N 5.219 125.054 119.914 -0.132 0.000 2.221 2 V HA 0.186 4.173 4.120 -0.222 0.000 0.258 2 V C -0.662 175.447 176.094 0.024 0.000 1.179 2 V CA -1.566 60.671 62.300 -0.105 0.000 1.022 2 V CB -1.665 30.147 31.823 -0.018 0.000 1.228 2 V HN 0.271 8.300 8.190 -0.082 0.112 0.487 3 H N 3.066 122.082 119.070 -0.090 0.000 3.643 3 H HA -0.120 4.358 4.556 -0.130 0.000 0.219 3 H C 0.260 175.486 175.328 -0.170 0.000 1.120 3 H CA -1.785 54.190 56.048 -0.122 0.000 1.448 3 H CB -2.584 27.122 29.762 -0.095 0.000 1.639 3 H HN -0.255 7.624 8.280 -0.669 0.000 0.574 4 c N 2.614 121.162 118.600 -0.087 0.000 2.422 4 c HA -0.268 4.184 4.570 -0.196 0.000 0.286 4 c C -0.273 173.555 174.090 -0.437 0.000 1.412 4 c CA 0.949 57.096 56.329 -0.304 0.000 1.786 4 c CB -1.194 41.013 42.510 -0.505 0.000 1.835 4 c HN 0.362 8.533 8.230 -0.099 0.000 0.533 5 D N -3.543 116.639 120.400 -0.363 0.000 2.918 5 D HA 0.057 4.535 4.640 -0.270 0.000 0.342 5 D C -0.903 175.278 176.300 -0.198 0.000 1.403 5 D CA -0.410 53.402 54.000 -0.313 0.000 0.776 5 D CB 0.697 41.232 40.800 -0.442 0.000 1.365 5 D HN -0.805 7.357 8.370 -0.261 0.051 0.468 6 M N -0.055 119.465 119.600 -0.132 0.000 2.505 6 M HA 0.045 4.485 4.480 -0.066 0.000 0.230 6 M C -0.306 175.964 176.300 -0.051 0.000 1.153 6 M CA 1.282 56.538 55.300 -0.073 0.000 0.997 6 M CB 0.366 32.939 32.600 -0.046 0.000 1.606 6 M HN 0.006 8.226 8.290 -0.118 0.000 0.481 7 E N -1.351 118.802 120.200 -0.079 0.000 2.641 7 E HA 0.184 4.535 4.350 0.001 0.000 0.224 7 E C -1.234 175.339 176.600 -0.045 0.000 0.951 7 E CA -0.552 55.836 56.400 -0.020 0.000 1.102 7 E CB 0.880 30.619 29.700 0.064 0.000 1.091 7 E HN -0.061 8.113 8.360 -0.154 0.094 0.507 8 V N -1.904 117.931 119.914 -0.131 0.000 3.177 8 V HA 0.220 4.308 4.120 -0.053 0.000 0.287 8 V C -3.161 172.848 176.094 -0.143 0.000 1.465 8 V CA -0.850 61.378 62.300 -0.120 0.000 1.020 8 V CB 2.529 34.261 31.823 -0.151 0.000 1.152 8 V HN -0.813 7.276 8.190 -0.168 0.000 0.448 9 I N 4.164 124.677 120.570 -0.095 0.000 2.610 9 I HA 0.346 4.466 4.170 -0.083 0.000 0.289 9 I C -2.243 173.824 176.117 -0.084 0.000 1.163 9 I CA -1.264 59.987 61.300 -0.082 0.000 1.044 9 I CB 1.614 39.578 38.000 -0.060 0.000 1.251 9 I HN 0.015 8.183 8.210 -0.071 0.000 0.424 10 c N 8.850 127.408 118.600 -0.070 0.000 2.498 10 c HA 0.534 5.026 4.570 -0.131 0.000 0.316 10 c C -2.076 171.992 174.090 -0.037 0.000 1.209 10 c CA -2.602 53.692 56.329 -0.059 0.000 1.518 10 c CB 2.742 45.272 42.510 0.033 0.000 2.147 10 c HN 0.264 8.456 8.230 -0.062 0.000 0.483 11 P HA 0.226 4.626 4.420 -0.034 0.000 0.274 11 P C -0.253 177.121 177.300 0.122 0.000 1.231 11 P CA -0.664 62.435 63.100 -0.002 0.000 0.790 11 P CB 0.588 32.262 31.700 -0.044 0.000 0.951 12 D N 0.985 121.429 120.400 0.074 0.000 2.200 12 D HA -0.351 4.317 4.640 0.047 0.000 0.192 12 D C 1.305 177.679 176.300 0.125 0.000 1.008 12 D CA 2.487 56.530 54.000 0.072 0.000 0.872 12 D CB -1.008 39.814 40.800 0.037 0.000 0.923 12 D HN 0.233 8.621 8.370 0.029 0.000 0.447 13 G N -3.910 105.013 108.800 0.204 0.000 2.653 13 G HA2 -0.166 3.825 3.960 0.053 0.000 0.212 13 G HA3 -0.166 3.915 3.960 0.202 0.000 0.212 13 G C -1.340 173.591 174.900 0.052 0.000 1.138 13 G CA 0.492 45.687 45.100 0.159 0.000 0.782 13 G HN -0.215 8.191 8.290 0.209 0.009 0.535 14 Y N -1.853 118.470 120.300 0.039 0.000 2.524 14 Y HA 0.166 4.775 4.550 0.098 0.000 0.344 14 Y C -1.053 174.880 175.900 0.055 0.000 1.012 14 Y CA -1.497 56.641 58.100 0.064 0.000 1.068 14 Y CB 3.125 41.614 38.460 0.049 0.000 1.249 14 Y HN -0.074 8.244 8.280 0.426 0.218 0.468 15 T N -0.290 114.385 114.554 0.201 0.000 2.824 15 T HA 0.240 4.647 4.350 0.095 0.000 0.280 15 T C -1.057 173.755 174.700 0.186 0.000 0.995 15 T CA -1.555 60.631 62.100 0.144 0.000 1.009 15 T CB 1.678 70.621 68.868 0.125 0.000 0.955 15 T HN 0.715 8.965 8.240 0.210 0.115 0.452 16 c N 4.666 123.368 118.600 0.170 0.000 2.401 16 c HA 0.492 5.332 4.570 0.241 -0.125 0.365 16 c C 0.385 174.711 174.090 0.394 0.000 1.250 16 c CA 0.708 57.184 56.329 0.245 0.000 2.131 16 c CB 0.544 43.110 42.510 0.094 0.000 2.445 16 c HN 0.553 8.860 8.230 0.129 0.000 0.550 17 C N 4.205 123.795 119.300 0.483 0.000 2.797 17 C HA 0.253 4.862 4.460 0.248 0.000 0.306 17 C C -2.036 172.991 174.990 0.062 0.000 1.207 17 C CA -0.896 58.294 59.018 0.286 0.000 1.507 17 C CB 3.993 31.830 27.740 0.162 0.000 2.028 17 C HN 0.998 9.533 8.230 0.509 0.000 0.475 18 R N 4.604 124.868 120.500 -0.394 0.000 2.294 18 R HA 0.411 4.160 4.340 -1.263 -0.168 0.319 18 R C -0.891 175.166 176.300 -0.405 0.000 0.984 18 R CA -1.014 54.560 56.100 -0.876 0.000 0.861 18 R CB 1.346 30.993 30.300 -1.089 0.000 1.104 18 R HN 0.228 8.353 8.270 -0.241 0.000 0.451 19 L N 3.776 124.802 121.223 -0.328 0.000 2.474 19 L HA 0.125 4.396 4.340 -0.115 0.000 0.259 19 L C 0.175 176.944 176.870 -0.168 0.000 1.232 19 L CA -0.484 54.254 54.840 -0.169 0.000 0.821 19 L CB 0.392 42.384 42.059 -0.112 0.000 1.108 19 L HN 0.072 7.919 8.230 -0.395 0.146 0.495 20 P HA 0.051 4.413 4.420 -0.097 0.000 0.242 20 P C -0.739 176.513 177.300 -0.081 0.000 1.197 20 P CA 1.150 64.198 63.100 -0.087 0.000 0.765 20 P CB 0.322 31.988 31.700 -0.057 0.000 0.936 21 S N -2.382 113.265 115.700 -0.088 0.000 2.711 21 S HA 0.137 4.574 4.470 -0.056 0.000 0.247 21 S C -0.429 174.121 174.600 -0.083 0.000 1.079 21 S CA -0.106 58.054 58.200 -0.067 0.000 1.050 21 S CB 0.109 63.283 63.200 -0.045 0.000 0.885 21 S HN -0.258 7.894 8.310 -0.103 0.096 0.498 22 G N -0.179 108.543 108.800 -0.131 0.000 2.221 22 G HA2 -0.390 3.449 3.960 -0.202 0.000 0.265 22 G HA3 -0.390 3.518 3.960 -0.087 0.000 0.265 22 G C -1.124 173.675 174.900 -0.167 0.000 1.041 22 G CA 0.169 45.179 45.100 -0.149 0.000 0.807 22 G HN -0.280 7.859 8.290 -0.150 0.061 0.502 23 A N -2.137 120.554 122.820 -0.216 0.000 2.452 23 A HA 0.329 4.638 4.320 -0.018 0.000 0.285 23 A C -1.705 175.695 177.584 -0.306 0.000 1.209 23 A CA -1.813 50.145 52.037 -0.132 0.000 0.940 23 A CB 2.337 21.307 19.000 -0.050 0.000 1.440 23 A HN -0.708 7.286 8.150 -0.227 0.020 0.480 24 W N -2.368 118.942 121.300 0.016 0.000 3.032 24 W HA 0.675 5.523 4.660 0.023 -0.174 0.335 24 W C 0.039 176.574 176.519 0.027 0.000 1.154 24 W CA -1.042 56.316 57.345 0.021 0.000 1.204 24 W CB 4.337 33.809 29.460 0.019 0.000 1.416 24 W HN -0.281 8.016 8.180 0.196 0.000 0.521 25 G N -0.348 108.676 108.800 0.374 0.000 2.660 25 G HA2 0.384 4.460 3.960 0.193 0.000 0.294 25 G HA3 0.384 4.443 3.960 0.165 0.000 0.294 25 G C -3.400 171.644 174.900 0.241 0.000 1.369 25 G CA -0.403 44.834 45.100 0.228 0.000 0.912 25 G HN 0.747 9.242 8.290 0.511 0.102 0.479 26 c N 1.243 119.955 118.600 0.187 0.000 2.417 26 c HA 0.983 5.841 4.570 0.222 -0.155 0.324 26 c C -1.036 173.188 174.090 0.224 0.000 1.240 26 c CA -1.999 54.453 56.329 0.206 0.000 1.632 26 c CB 0.748 43.354 42.510 0.162 0.000 2.241 26 c HN 0.311 8.635 8.230 0.156 0.000 0.499 27 C N 7.904 127.349 119.300 0.242 0.000 2.481 27 C HA 0.556 5.123 4.460 0.178 0.000 0.324 27 C C -2.118 172.960 174.990 0.146 0.000 1.170 27 C CA -2.223 56.908 59.018 0.189 0.000 1.361 27 C CB 3.551 31.381 27.740 0.150 0.000 1.977 27 C HN 0.809 9.189 8.230 0.251 0.000 0.459 28 P HA 0.208 4.280 4.420 -0.580 0.000 0.274 28 P C -1.154 176.110 177.300 -0.059 0.000 1.246 28 P CA -0.398 62.492 63.100 -0.350 0.000 0.795 28 P CB 0.743 32.083 31.700 -0.600 0.000 1.006 29 F N -0.147 119.657 119.950 -0.244 0.000 2.893 29 F HA 0.341 4.813 4.527 -0.091 0.000 0.340 29 F C -0.974 174.757 175.800 -0.115 0.000 1.300 29 F CA -1.069 56.855 58.000 -0.127 0.000 1.227 29 F CB 0.946 39.891 39.000 -0.092 0.000 1.044 29 F HN -0.018 8.230 8.300 -0.087 0.000 0.512 30 T N 0.838 115.320 114.554 -0.120 0.000 3.145 30 T HA 0.203 4.526 4.350 -0.045 0.000 0.362 30 T C -0.623 174.003 174.700 -0.123 0.000 1.340 30 T CA -0.535 61.510 62.100 -0.092 0.000 1.069 30 T CB -0.486 68.330 68.868 -0.088 0.000 1.129 30 T HN -0.101 7.986 8.240 -0.157 0.058 0.585 31 Q N 0.000 119.711 119.800 -0.149 0.000 2.315 31 Q HA 0.000 4.267 4.340 -0.122 0.000 0.214 31 Q CA 0.000 55.719 55.803 -0.139 0.000 1.022 31 Q CB 0.000 28.608 28.738 -0.217 0.000 1.108 31 Q HN 0.000 8.180 8.270 -0.150 0.000 0.481