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 1feo_9_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAKcSR LMYDccTGSc RSGKcG 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 0.000 174.101 174.090 0.019 0.000 1.270 1 c CA 0.000 56.344 56.329 0.025 0.000 1.963 1 c CB 0.000 42.527 42.510 0.029 0.000 2.134 2 K N -0.881 119.531 120.400 0.019 0.000 2.350 2 K HA 0.359 4.685 4.320 0.011 0.000 0.241 2 K C -1.109 175.499 176.600 0.013 0.000 0.994 2 K CA -1.902 54.393 56.287 0.013 0.000 0.839 2 K CB 3.315 35.821 32.500 0.010 0.000 1.244 2 K HN 0.720 8.880 8.250 0.024 0.104 0.443 3 G N -0.466 108.340 108.800 0.010 0.000 2.390 3 G HA2 0.072 4.039 3.960 0.010 0.000 0.270 3 G HA3 0.072 4.037 3.960 0.007 0.000 0.270 3 G C -1.635 173.270 174.900 0.008 0.000 1.211 3 G CA -0.715 44.390 45.100 0.009 0.000 0.842 3 G HN 0.104 8.399 8.290 0.008 0.000 0.519 4 K N 1.995 122.401 120.400 0.009 0.000 2.513 4 K HA -0.620 3.692 4.320 0.009 0.013 0.275 4 K C 0.831 177.434 176.600 0.005 0.000 1.025 4 K CA 1.301 57.593 56.287 0.008 0.000 1.125 4 K CB -1.498 31.008 32.500 0.009 0.000 0.843 4 K HN 0.077 8.334 8.250 0.011 0.000 0.486 5 G N 1.481 110.283 108.800 0.003 0.000 2.144 5 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.218 5 G HA3 -0.415 3.545 3.960 0.001 0.000 0.218 5 G C -1.413 173.487 174.900 -0.000 0.000 0.988 5 G CA -0.342 44.758 45.100 0.001 0.000 0.659 5 G HN 0.785 9.002 8.290 0.003 0.075 0.522 6 A N 0.718 123.538 122.820 0.001 0.000 2.301 6 A HA 0.275 4.595 4.320 -0.000 0.000 0.312 6 A C -0.843 176.740 177.584 -0.003 0.000 1.182 6 A CA -1.413 50.624 52.037 -0.000 0.000 0.826 6 A CB 1.445 20.447 19.000 0.003 0.000 1.134 6 A HN -0.558 7.586 8.150 0.002 0.007 0.501 7 K N 1.952 122.350 120.400 -0.004 0.000 2.466 7 K HA 0.133 4.700 4.320 -0.009 -0.252 0.278 7 K C -0.183 176.412 176.600 -0.008 0.000 1.048 7 K CA 0.547 56.830 56.287 -0.007 0.000 1.088 7 K CB -1.335 31.161 32.500 -0.006 0.000 0.884 7 K HN 0.166 8.414 8.250 -0.003 0.000 0.478 8 c N 1.213 119.805 118.600 -0.014 0.000 3.108 8 c HA 0.422 4.984 4.570 -0.013 0.000 0.321 8 c C -0.224 173.850 174.090 -0.027 0.000 1.357 8 c CA -2.528 53.790 56.329 -0.019 0.000 1.562 8 c CB 2.630 45.126 42.510 -0.023 0.000 2.003 8 c HN 0.546 8.662 8.230 -0.016 0.104 0.460 9 S N -0.161 115.519 115.700 -0.034 0.000 2.661 9 S HA 0.111 4.563 4.470 -0.030 0.000 0.265 9 S C 1.209 175.775 174.600 -0.056 0.000 1.225 9 S CA -0.091 58.086 58.200 -0.038 0.000 0.986 9 S CB 1.200 64.379 63.200 -0.035 0.000 1.008 9 S HN 0.169 8.459 8.310 -0.033 0.000 0.565 10 R N 0.170 120.637 120.500 -0.054 0.000 2.159 10 R HA -0.301 4.008 4.340 -0.053 0.000 0.252 10 R C -0.334 175.905 176.300 -0.102 0.000 1.144 10 R CA 2.190 58.251 56.100 -0.064 0.000 0.961 10 R CB 0.032 30.299 30.300 -0.054 0.000 0.877 10 R HN 0.387 8.631 8.270 -0.043 0.000 0.444 11 L N -4.015 117.126 121.223 -0.138 0.000 3.762 11 L HA 0.136 4.323 4.340 -0.255 0.000 0.223 11 L C -1.347 175.335 176.870 -0.313 0.000 1.010 11 L CA 0.133 54.820 54.840 -0.256 0.000 1.379 11 L CB 0.358 42.251 42.059 -0.275 0.000 1.804 11 L HN -0.563 7.605 8.230 -0.113 -0.005 0.720 12 M N 0.778 120.237 119.600 -0.235 0.000 2.596 12 M HA 0.117 4.533 4.480 -0.107 0.000 0.364 12 M C -0.891 175.418 176.300 0.014 0.000 1.158 12 M CA -0.447 54.788 55.300 -0.109 0.000 0.940 12 M CB 1.165 33.749 32.600 -0.026 0.000 1.388 12 M HN -0.105 8.077 8.290 -0.179 0.000 0.522 13 Y N -2.821 117.479 120.300 -0.000 0.000 2.951 13 Y HA -0.263 4.287 4.550 -0.000 0.000 0.173 13 Y C -0.291 175.609 175.900 -0.000 0.000 1.593 13 Y CA 0.298 58.398 58.100 -0.000 0.000 0.902 13 Y CB -2.406 36.054 38.460 -0.000 0.000 1.452 13 Y HN -0.218 7.670 8.280 -0.560 0.056 0.358 14 D N -2.433 118.025 120.400 0.097 0.000 2.599 14 D HA 0.083 4.769 4.640 0.075 0.000 0.249 14 D C -1.678 174.651 176.300 0.048 0.000 1.313 14 D CA -0.954 53.084 54.000 0.063 0.000 0.815 14 D CB 0.711 41.530 40.800 0.031 0.000 1.077 14 D HN 0.070 8.472 8.370 0.053 0.000 0.492 15 c N -1.316 117.322 118.600 0.063 0.000 2.366 15 c HA 0.238 5.022 4.570 0.031 -0.195 0.345 15 c C 0.413 174.530 174.090 0.046 0.000 1.209 15 c CA -0.389 55.968 56.329 0.046 0.000 2.050 15 c CB 0.909 43.445 42.510 0.044 0.000 2.359 15 c HN -0.305 7.930 8.230 0.096 0.053 0.527 16 c N 2.809 121.427 118.600 0.031 0.000 2.533 16 c HA -0.037 4.549 4.570 0.026 0.000 0.272 16 c C 1.395 175.499 174.090 0.024 0.000 1.371 16 c CA 1.108 57.451 56.329 0.025 0.000 1.758 16 c CB -0.462 42.058 42.510 0.017 0.000 1.972 16 c HN 0.959 9.110 8.230 0.025 0.094 0.522 17 T N -0.260 114.310 114.554 0.026 0.000 2.914 17 T HA -0.092 4.270 4.350 0.019 0.000 0.240 17 T C 0.412 175.132 174.700 0.033 0.000 1.025 17 T CA 1.556 63.671 62.100 0.024 0.000 1.198 17 T CB 0.595 69.475 68.868 0.020 0.000 0.892 17 T HN -0.109 8.120 8.240 0.027 0.028 0.417 18 G N 1.383 110.210 108.800 0.044 0.000 3.190 18 G HA2 0.268 4.267 3.960 0.065 0.000 0.191 18 G HA3 0.268 4.350 3.960 0.054 -0.090 0.191 18 G C -2.111 172.850 174.900 0.102 0.000 1.523 18 G CA -0.479 44.660 45.100 0.065 0.000 0.842 18 G HN -0.426 7.888 8.290 0.040 0.000 0.782 19 S N -1.964 113.785 115.700 0.081 0.000 2.811 19 S HA 0.414 4.937 4.470 0.089 0.000 0.311 19 S C -1.828 172.770 174.600 -0.002 0.000 1.152 19 S CA -1.365 56.870 58.200 0.058 0.000 0.864 19 S CB 2.998 66.229 63.200 0.051 0.000 1.226 19 S HN 0.444 8.715 8.310 0.057 0.073 0.541 20 c N 0.596 119.164 118.600 -0.053 0.000 2.679 20 c HA -0.187 4.365 4.570 -0.030 0.000 0.417 20 c C 0.214 174.283 174.090 -0.036 0.000 1.302 20 c CA 0.864 57.164 56.329 -0.049 0.000 1.973 20 c CB -0.835 41.630 42.510 -0.076 0.000 2.715 20 c HN 0.266 8.431 8.230 -0.108 0.000 0.628 21 R N 7.059 127.545 120.500 -0.024 0.000 2.797 21 R HA 0.170 4.498 4.340 -0.020 0.000 0.274 21 R C -0.934 175.357 176.300 -0.015 0.000 1.652 21 R CA -0.393 55.697 56.100 -0.017 0.000 1.175 21 R CB 1.019 31.315 30.300 -0.007 0.000 1.283 21 R HN 0.616 8.742 8.270 -0.021 0.131 0.513 22 S N 2.210 117.899 115.700 -0.019 0.000 3.593 22 S HA -0.273 4.187 4.470 -0.017 0.000 0.301 22 S C 0.255 174.845 174.600 -0.016 0.000 1.209 22 S CA 0.829 59.020 58.200 -0.016 0.000 0.878 22 S CB -0.507 62.687 63.200 -0.011 0.000 1.000 22 S HN 0.901 9.197 8.310 -0.024 0.000 0.578 23 G N -3.826 104.961 108.800 -0.021 0.000 2.195 23 G HA2 -0.430 3.515 3.960 -0.025 0.000 0.246 23 G HA3 -0.430 3.520 3.960 -0.017 0.000 0.246 23 G C -1.677 173.213 174.900 -0.017 0.000 0.984 23 G CA 0.145 45.233 45.100 -0.020 0.000 0.633 23 G HN 0.310 8.569 8.290 -0.027 0.016 0.525 24 K N 0.393 120.785 120.400 -0.014 0.000 2.376 24 K HA 0.490 4.906 4.320 -0.009 -0.102 0.257 24 K C 0.168 176.763 176.600 -0.008 0.000 0.939 24 K CA -2.474 53.808 56.287 -0.009 0.000 0.809 24 K CB 2.104 34.601 32.500 -0.006 0.000 1.121 24 K HN -0.678 7.363 8.250 -0.015 0.200 0.425 25 c N 3.045 121.642 118.600 -0.005 0.000 2.608 25 c HA -0.202 4.464 4.570 -0.004 -0.099 0.407 25 c C 0.906 174.999 174.090 0.004 0.000 1.322 25 c CA 2.333 58.662 56.329 0.001 0.000 1.778 25 c CB -1.309 41.205 42.510 0.007 0.000 2.654 25 c HN 0.696 8.861 8.230 -0.004 0.063 0.622 26 G N 0.000 108.806 108.800 0.010 0.000 5.446 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 26 G CA 0.000 45.107 45.100 0.012 0.000 0.502 26 G HN 0.000 8.189 8.290 0.013 0.109 0.925