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 1xnr_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.792 174.900 -0.181 0.000 0.946 2 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 3 K N -0.208 120.037 120.400 -0.259 0.000 2.589 3 K HA 0.011 4.331 4.320 0.000 0.000 0.195 3 K C 1.751 178.031 176.600 -0.533 0.000 1.040 3 K CA 1.007 57.056 56.287 -0.396 0.000 0.950 3 K CB -0.007 32.087 32.500 -0.676 0.000 0.781 3 K HN 0.465 nan 8.250 nan 0.000 0.486 4 G N 0.248 108.824 108.800 -0.373 0.000 2.944 4 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 4 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 4 G C -0.416 174.392 174.900 -0.153 0.000 1.100 4 G CA -0.287 44.620 45.100 -0.322 0.000 0.780 4 G HN 0.114 nan 8.290 nan 0.000 0.539 5 D N 0.865 121.185 120.400 -0.133 0.000 2.380 5 D HA 0.211 4.851 4.640 0.000 0.000 0.230 5 D C 1.969 178.206 176.300 -0.106 0.000 1.154 5 D CA -0.635 53.298 54.000 -0.112 0.000 0.859 5 D CB 0.822 41.547 40.800 -0.125 0.000 1.045 5 D HN 0.309 nan 8.370 nan 0.000 0.495 6 R N 3.190 123.642 120.500 -0.079 0.000 2.096 6 R HA -0.154 4.186 4.340 0.000 0.000 0.240 6 R C 0.847 177.040 176.300 -0.177 0.000 1.139 6 R CA 0.954 57.016 56.100 -0.062 0.000 0.952 6 R CB -0.415 29.871 30.300 -0.023 0.000 0.854 6 R HN 0.214 nan 8.270 nan 0.000 0.436 7 R N 1.863 122.151 120.500 -0.354 0.000 4.739 7 R HA 0.118 4.458 4.340 0.000 0.000 0.203 7 R C -0.688 175.075 176.300 -0.894 0.000 2.125 7 R CA 0.439 55.963 56.100 -0.960 0.000 1.743 7 R CB -0.079 29.691 30.300 -0.882 0.000 1.271 7 R HN 0.302 nan 8.270 nan 0.000 0.746 8 T N -2.019 112.305 114.554 -0.383 0.000 2.843 8 T HA 0.206 4.556 4.350 0.000 0.000 0.302 8 T C 0.406 175.111 174.700 0.009 0.000 1.232 8 T CA -1.046 60.965 62.100 -0.149 0.000 1.009 8 T CB 2.166 70.965 68.868 -0.116 0.000 1.254 8 T HN 0.061 nan 8.240 nan 0.000 0.504 9 R N 1.243 121.773 120.500 0.050 0.000 2.127 9 R HA -0.008 4.332 4.340 0.000 0.000 0.228 9 R C 2.174 178.499 176.300 0.042 0.000 1.125 9 R CA 1.925 58.065 56.100 0.067 0.000 0.904 9 R CB -0.469 29.864 30.300 0.056 0.000 0.831 9 R HN 0.592 nan 8.270 nan 0.000 0.431 10 R N -0.468 120.048 120.500 0.027 0.000 2.159 10 R HA -0.061 4.279 4.340 0.000 0.000 0.237 10 R C 2.313 178.650 176.300 0.062 0.000 1.131 10 R CA 1.191 57.315 56.100 0.040 0.000 0.982 10 R CB -0.721 29.588 30.300 0.014 0.000 0.868 10 R HN 0.567 nan 8.270 nan 0.000 0.453 11 G N 1.524 110.335 108.800 0.019 0.000 2.513 11 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 11 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 11 G C 1.331 176.286 174.900 0.092 0.000 1.160 11 G CA 1.066 46.182 45.100 0.027 0.000 0.767 11 G HN 0.179 nan 8.290 nan 0.000 0.571 12 K N 0.165 120.597 120.400 0.053 0.000 2.044 12 K HA 0.224 4.544 4.320 0.000 0.000 0.204 12 K C 2.456 179.041 176.600 -0.025 0.000 1.049 12 K CA 0.337 56.634 56.287 0.016 0.000 0.945 12 K CB -0.517 31.980 32.500 -0.005 0.000 0.724 12 K HN 0.396 nan 8.250 nan 0.000 0.440 13 I N -0.698 119.864 120.570 -0.013 0.000 2.068 13 I HA -0.351 3.819 4.170 0.000 0.000 0.238 13 I C 2.108 178.240 176.117 0.026 0.000 1.046 13 I CA 1.816 63.100 61.300 -0.026 0.000 1.306 13 I CB -0.448 37.569 38.000 0.027 0.000 1.023 13 I HN 0.295 nan 8.210 nan 0.000 0.399 14 W N 1.915 123.174 121.300 -0.067 0.000 2.315 14 W HA -0.246 4.414 4.660 -0.000 0.000 0.323 14 W C 2.700 179.186 176.519 -0.054 0.000 1.233 14 W CA 1.704 59.018 57.345 -0.052 0.000 1.267 14 W CB -0.321 29.114 29.460 -0.042 0.000 1.160 14 W HN -0.085 nan 8.180 nan 0.000 0.474 15 R N 0.340 120.917 120.500 0.129 0.000 2.369 15 R HA 0.069 4.409 4.340 0.000 0.000 0.200 15 R C 1.154 177.368 176.300 -0.143 0.000 1.046 15 R CA 0.753 56.821 56.100 -0.053 0.000 1.057 15 R CB -0.969 29.410 30.300 0.132 0.000 0.888 15 R HN 0.255 nan 8.270 nan 0.000 0.474 16 G N 1.422 110.123 108.800 -0.164 0.000 2.386 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.295 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 16 G C -0.045 174.747 174.900 -0.180 0.000 0.979 16 G CA 0.853 45.844 45.100 -0.182 0.000 1.193 16 G HN 0.527 nan 8.290 nan 0.000 0.508 17 T N -2.864 111.550 114.554 -0.234 0.000 2.654 17 T HA 0.796 5.146 4.350 0.000 0.000 0.289 17 T C -0.628 173.828 174.700 -0.407 0.000 1.062 17 T CA -1.080 60.903 62.100 -0.195 0.000 1.041 17 T CB 2.137 70.987 68.868 -0.030 0.000 1.417 17 T HN 0.556 nan 8.240 nan 0.000 0.510 18 Y N -1.419 118.906 120.300 0.043 0.000 2.609 18 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 18 Y C 0.715 176.648 175.900 0.056 0.000 1.058 18 Y CA -0.119 58.009 58.100 0.047 0.000 1.055 18 Y CB 2.542 41.020 38.460 0.029 0.000 1.292 18 Y HN 1.329 nan 8.280 nan 0.000 0.476 19 G N 0.438 109.384 108.800 0.244 0.000 2.336 19 G HA2 0.053 4.013 3.960 0.000 0.000 0.286 19 G HA3 0.053 4.013 3.960 0.000 0.000 0.286 19 G C -0.370 174.579 174.900 0.082 0.000 1.269 19 G CA -0.534 44.655 45.100 0.149 0.000 0.873 19 G HN 0.541 nan 8.290 nan 0.000 0.494 20 K N -1.043 119.355 120.400 -0.004 0.000 2.152 20 K HA -0.057 4.263 4.320 0.000 0.000 0.206 20 K C 1.405 177.823 176.600 -0.303 0.000 1.048 20 K CA 1.933 58.099 56.287 -0.201 0.000 0.933 20 K CB -0.272 32.007 32.500 -0.369 0.000 0.721 20 K HN 0.457 nan 8.250 nan 0.000 0.447 21 Y N -0.245 120.083 120.300 0.048 0.000 2.470 21 Y HA 0.227 4.777 4.550 0.000 0.000 0.284 21 Y C 0.081 176.013 175.900 0.054 0.000 1.188 21 Y CA -0.121 58.004 58.100 0.042 0.000 1.269 21 Y CB 0.649 39.127 38.460 0.031 0.000 1.094 21 Y HN -0.083 nan 8.280 nan 0.000 0.518 22 R N 0.549 121.151 120.500 0.169 0.000 3.025 22 R HA 0.177 4.517 4.340 0.000 0.000 0.235 22 R C -3.624 172.837 176.300 0.268 0.000 1.493 22 R CA -1.098 55.114 56.100 0.186 0.000 0.923 22 R CB 0.776 31.164 30.300 0.147 0.000 1.467 22 R HN -0.044 nan 8.270 nan 0.000 0.395 23 P HA 0.366 nan 4.420 nan 0.000 0.281 23 P C -0.386 176.956 177.300 0.069 0.000 1.264 23 P CA -0.680 62.482 63.100 0.103 0.000 0.824 23 P CB 0.777 32.494 31.700 0.028 0.000 1.092 24 R N 0.684 121.094 120.500 -0.150 0.000 2.386 24 R HA 0.095 4.435 4.340 0.000 0.000 0.216 24 R C 0.114 176.362 176.300 -0.087 0.000 1.119 24 R CA 0.247 56.191 56.100 -0.260 0.000 1.158 24 R CB -1.276 28.759 30.300 -0.443 0.000 1.057 24 R HN 0.429 nan 8.270 nan 0.000 0.489 25 K N 0.000 120.387 120.400 -0.021 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 25 K CB 0.000 32.506 32.500 0.011 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543