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 1f3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKQADEPcDV FSLDccTGIc LGVcMW 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 c HA 0.000 4.588 4.570 0.030 0.000 0.325 1 c C 0.000 174.111 174.090 0.035 0.000 1.270 1 c CA 0.000 56.347 56.329 0.030 0.000 1.963 1 c CB 0.000 42.530 42.510 0.033 0.000 2.134 2 K N 0.821 121.249 120.400 0.048 0.000 2.523 2 K HA 0.183 4.520 4.320 0.029 0.000 0.257 2 K C -1.379 175.248 176.600 0.045 0.000 0.932 2 K CA -0.883 55.428 56.287 0.040 0.000 0.812 2 K CB 2.957 35.481 32.500 0.039 0.000 1.326 2 K HN 0.014 8.301 8.250 0.062 0.000 0.433 3 Q N 1.521 121.338 119.800 0.028 0.000 2.299 3 Q HA 0.000 4.366 4.340 0.042 0.000 0.246 3 Q C -0.434 175.572 176.000 0.009 0.000 0.935 3 Q CA -0.163 55.656 55.803 0.027 0.000 0.887 3 Q CB 0.866 29.613 28.738 0.016 0.000 1.223 3 Q HN 0.279 8.561 8.270 0.020 0.000 0.439 4 A N 2.623 125.449 122.820 0.010 0.000 2.608 4 A HA -0.432 3.839 4.320 -0.081 0.000 0.239 4 A C -0.349 177.198 177.584 -0.062 0.000 1.018 4 A CA 1.629 53.641 52.037 -0.042 0.000 0.766 4 A CB -0.159 18.828 19.000 -0.022 0.000 0.928 4 A HN 0.203 8.374 8.150 0.034 0.000 0.512 5 D N -2.498 117.839 120.400 -0.105 0.000 3.103 5 D HA -0.349 4.226 4.640 -0.109 0.000 0.211 5 D C -1.305 174.960 176.300 -0.059 0.000 1.100 5 D CA 1.324 55.273 54.000 -0.086 0.000 0.961 5 D CB -0.280 40.484 40.800 -0.060 0.000 1.093 5 D HN -0.057 8.215 8.370 -0.162 0.000 0.427 6 E N -2.096 118.073 120.200 -0.051 0.000 2.179 6 E HA 0.484 4.821 4.350 -0.022 0.000 0.275 6 E C -2.113 174.473 176.600 -0.023 0.000 0.945 6 E CA -2.755 53.630 56.400 -0.025 0.000 0.792 6 E CB 1.804 31.500 29.700 -0.007 0.000 1.125 6 E HN -0.585 7.698 8.360 -0.063 0.039 0.397 7 P HA 0.604 5.213 4.420 -0.015 -0.198 0.276 7 P C -0.996 176.311 177.300 0.011 0.000 1.230 7 P CA -0.376 62.721 63.100 -0.006 0.000 0.776 7 P CB 0.556 32.254 31.700 -0.004 0.000 0.888 8 c N 0.151 118.764 118.600 0.022 0.000 3.284 8 c HA 0.440 5.033 4.570 0.039 0.000 0.348 8 c C -1.780 172.345 174.090 0.058 0.000 1.448 8 c CA -1.923 54.431 56.329 0.042 0.000 1.223 8 c CB 3.019 45.559 42.510 0.050 0.000 1.588 8 c HN -0.128 8.112 8.230 0.017 0.000 0.451 9 D N 1.219 121.666 120.400 0.079 0.000 2.264 9 D HA 0.203 4.900 4.640 0.095 0.000 0.250 9 D C -0.192 176.188 176.300 0.135 0.000 1.113 9 D CA -0.224 53.843 54.000 0.112 0.000 0.871 9 D CB 1.830 42.720 40.800 0.149 0.000 1.167 9 D HN 0.229 8.645 8.370 0.076 0.000 0.447 10 V N 7.127 127.127 119.914 0.142 0.000 2.346 10 V HA -0.049 4.153 4.120 0.136 0.000 0.320 10 V C -1.415 174.812 176.094 0.222 0.000 1.663 10 V CA 0.484 62.874 62.300 0.151 0.000 1.667 10 V CB -0.502 31.395 31.823 0.123 0.000 1.465 10 V HN 0.573 8.837 8.190 0.124 0.000 0.524 11 F N 4.207 124.179 119.950 0.037 0.000 2.665 11 F HA 0.281 4.824 4.527 0.026 0.000 0.328 11 F C -0.347 175.467 175.800 0.023 0.000 0.848 11 F CA 0.473 58.489 58.000 0.027 0.000 1.071 11 F CB 1.737 40.750 39.000 0.021 0.000 0.906 11 F HN -0.106 8.247 8.300 0.201 0.068 0.654 12 S N -1.265 114.162 115.700 -0.455 0.000 4.098 12 S HA 0.147 4.250 4.470 -0.610 0.000 0.193 12 S C -0.894 173.586 174.600 -0.199 0.000 1.049 12 S CA 0.471 58.349 58.200 -0.538 0.000 1.034 12 S CB 1.910 64.716 63.200 -0.657 0.000 1.380 12 S HN 0.069 8.323 8.310 -0.094 0.000 0.629 13 L N -1.111 120.052 121.223 -0.099 0.000 2.334 13 L HA 0.409 4.727 4.340 -0.037 0.000 0.273 13 L C -2.079 174.805 176.870 0.023 0.000 1.013 13 L CA -0.316 54.506 54.840 -0.030 0.000 0.816 13 L CB 2.323 44.369 42.059 -0.023 0.000 1.278 13 L HN -0.446 7.735 8.230 -0.082 0.000 0.431 14 D N -2.862 117.566 120.400 0.046 0.000 2.199 14 D HA -0.009 4.667 4.640 0.061 0.000 0.080 14 D C -1.400 174.955 176.300 0.091 0.000 1.443 14 D CA 0.072 54.117 54.000 0.075 0.000 1.224 14 D CB 0.541 41.405 40.800 0.108 0.000 2.664 14 D HN -0.087 8.306 8.370 0.039 0.000 0.198 15 c N 1.384 120.076 118.600 0.153 0.000 2.401 15 c HA 0.244 5.069 4.570 0.127 -0.179 0.365 15 c C 1.992 176.164 174.090 0.138 0.000 1.250 15 c CA -0.717 55.721 56.329 0.182 0.000 2.131 15 c CB 0.471 43.206 42.510 0.374 0.000 2.445 15 c HN -0.120 8.228 8.230 0.197 0.000 0.550 16 c N 8.459 127.120 118.600 0.102 0.000 2.434 16 c HA -0.150 4.442 4.570 0.037 0.000 0.298 16 c C 0.805 174.921 174.090 0.043 0.000 1.495 16 c CA 2.212 58.576 56.329 0.058 0.000 1.756 16 c CB -2.519 40.021 42.510 0.050 0.000 1.647 16 c HN 0.869 9.159 8.230 0.100 0.000 0.579 17 T N -2.660 111.936 114.554 0.071 0.000 3.041 17 T HA 0.130 4.449 4.350 -0.053 0.000 0.276 17 T C -0.638 173.912 174.700 -0.250 0.000 0.948 17 T CA 0.127 62.205 62.100 -0.036 0.000 0.885 17 T CB 0.629 69.522 68.868 0.042 0.000 1.175 17 T HN -0.494 7.748 8.240 0.164 0.096 0.529 18 G N 0.700 109.367 108.800 -0.221 0.000 3.454 18 G HA2 0.115 3.783 3.960 -0.487 0.000 0.162 18 G HA3 0.115 3.220 3.960 -1.425 0.000 0.162 18 G C -2.448 172.414 174.900 -0.064 0.000 1.223 18 G CA 0.460 45.239 45.100 -0.536 0.000 1.394 18 G HN -0.548 7.775 8.290 0.055 0.000 0.709 19 I N -3.219 117.538 120.570 0.312 0.000 3.971 19 I HA 0.555 4.978 4.170 0.187 -0.141 0.253 19 I C -1.100 175.287 176.117 0.451 0.000 1.103 19 I CA -2.996 58.529 61.300 0.376 0.000 1.343 19 I CB 1.977 40.180 38.000 0.339 0.000 1.364 19 I HN -0.498 8.027 8.210 0.526 0.000 0.444 20 c N 1.617 120.388 118.600 0.285 0.000 3.452 20 c HA 0.154 4.774 4.570 0.084 0.000 0.251 20 c C -0.575 173.563 174.090 0.080 0.000 1.160 20 c CA -0.494 55.916 56.329 0.135 0.000 1.328 20 c CB -1.450 41.125 42.510 0.108 0.000 1.819 20 c HN 0.168 8.553 8.230 0.258 0.000 0.543 21 L N 6.827 128.071 121.223 0.035 0.000 2.583 21 L HA 0.112 4.479 4.340 0.046 0.000 0.239 21 L C 0.660 177.504 176.870 -0.043 0.000 1.347 21 L CA -1.111 53.736 54.840 0.012 0.000 1.246 21 L CB -2.242 39.825 42.059 0.015 0.000 1.496 21 L HN 0.688 8.912 8.230 -0.011 0.000 0.413 22 G N 1.811 110.596 108.800 -0.025 0.000 2.611 22 G HA2 -0.284 3.665 3.960 -0.019 0.000 0.208 22 G HA3 -0.284 3.645 3.960 -0.052 0.000 0.208 22 G C -2.116 172.752 174.900 -0.054 0.000 1.201 22 G CA 0.478 45.555 45.100 -0.038 0.000 0.739 22 G HN 0.236 8.459 8.290 0.002 0.069 0.528 23 V N -6.771 113.082 119.914 -0.103 0.000 3.225 23 V HA 0.437 4.688 4.120 -0.068 -0.173 0.293 23 V C -1.137 174.818 176.094 -0.232 0.000 1.405 23 V CA -2.404 59.824 62.300 -0.119 0.000 1.038 23 V CB 3.085 34.841 31.823 -0.113 0.000 1.123 23 V HN -1.070 6.956 8.190 -0.139 0.080 0.447 24 c N 3.027 121.507 118.600 -0.201 0.000 2.271 24 c HA -0.172 4.402 4.570 -0.256 -0.158 0.397 24 c C 1.237 174.801 174.090 -0.875 0.000 1.533 24 c CA 0.728 56.830 56.329 -0.378 0.000 1.433 24 c CB -1.341 41.095 42.510 -0.123 0.000 2.511 24 c HN -0.098 8.068 8.230 -0.107 0.000 0.610 25 M N 8.962 127.406 119.600 -1.926 0.000 2.853 25 M HA 0.091 4.063 4.480 -0.847 0.000 0.274 25 M C -1.289 174.261 176.300 -1.250 0.000 1.289 25 M CA 0.257 54.576 55.300 -1.635 0.000 1.031 25 M CB -1.481 30.094 32.600 -1.708 0.000 1.352 25 M HN 0.702 7.471 8.290 -2.535 0.000 0.485 26 W N 0.000 121.300 121.300 0.000 0.000 2.388 26 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 26 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 26 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 26 W HN 0.000 7.498 8.180 -0.951 0.112 0.535