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 1sis_1_A DATA FIRST_RESID 1 DATA SEQUENCE McMPcFTTDP NMAKKcRDcc GGNGKcFGPQ cLcNR 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 M HA 0.000 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 c N 1.888 120.483 118.600 -0.009 0.000 2.538 2 c HA -0.050 4.516 4.570 -0.006 0.000 0.281 2 c C -0.243 173.845 174.090 -0.002 0.000 1.320 2 c CA 0.694 57.016 56.329 -0.011 0.000 1.714 2 c CB 1.444 43.938 42.510 -0.027 0.000 2.095 2 c HN 0.464 8.683 8.230 -0.017 0.000 0.497 3 M N -3.771 115.827 119.600 -0.004 0.000 3.824 3 M HA 0.465 4.956 4.480 0.019 0.000 0.386 3 M C -3.060 173.241 176.300 0.002 0.000 1.714 3 M CA -1.030 54.278 55.300 0.014 0.000 0.886 3 M CB -1.039 31.580 32.600 0.030 0.000 2.493 3 M HN -0.514 7.767 8.290 -0.016 0.000 0.492 4 P HA 0.284 4.624 4.420 -0.133 0.000 0.281 4 P C -1.974 175.267 177.300 -0.098 0.000 1.264 4 P CA -0.651 62.404 63.100 -0.075 0.000 0.824 4 P CB 1.173 32.867 31.700 -0.011 0.000 1.092 5 c N 0.133 118.545 118.600 -0.312 0.000 2.455 5 c HA 0.324 4.895 4.570 0.001 0.000 0.320 5 c C -1.949 171.864 174.090 -0.462 0.000 1.226 5 c CA -1.790 54.418 56.329 -0.202 0.000 1.569 5 c CB 1.258 43.695 42.510 -0.123 0.000 2.200 5 c HN 0.075 7.942 8.230 -0.426 0.107 0.491 6 F N 5.330 125.280 119.950 0.001 0.000 2.577 6 F HA 0.298 4.830 4.527 0.008 0.000 0.344 6 F C 0.531 176.333 175.800 0.004 0.000 1.145 6 F CA -1.530 56.472 58.000 0.004 0.000 0.996 6 F CB 2.121 41.122 39.000 0.002 0.000 1.248 6 F HN -0.481 7.989 8.300 0.284 0.000 0.447 7 T N 2.526 117.156 114.554 0.126 0.000 3.722 7 T HA -0.040 4.356 4.350 0.076 0.000 0.247 7 T C 0.007 174.759 174.700 0.088 0.000 1.004 7 T CA 0.931 63.082 62.100 0.085 0.000 0.947 7 T CB -1.300 67.597 68.868 0.049 0.000 1.114 7 T HN 0.524 8.809 8.240 0.075 0.000 0.633 8 T N 1.902 116.525 114.554 0.116 0.000 3.004 8 T HA -0.009 4.378 4.350 0.062 0.000 0.243 8 T C -0.477 174.252 174.700 0.048 0.000 1.020 8 T CA 0.978 63.124 62.100 0.077 0.000 1.145 8 T CB 0.940 69.856 68.868 0.080 0.000 0.876 8 T HN -0.236 7.971 8.240 0.165 0.132 0.449 9 D N 2.300 122.730 120.400 0.050 0.000 2.198 9 D HA 0.392 5.041 4.640 0.015 0.000 0.245 9 D C -0.518 175.799 176.300 0.028 0.000 1.079 9 D CA -3.119 50.896 54.000 0.026 0.000 0.854 9 D CB 2.039 42.847 40.800 0.012 0.000 1.148 9 D HN -0.668 7.750 8.370 0.079 0.000 0.456 10 P HA -0.192 4.239 4.420 0.018 0.000 0.221 10 P C -0.274 177.035 177.300 0.014 0.000 1.145 10 P CA 1.752 64.862 63.100 0.015 0.000 0.795 10 P CB 0.282 31.988 31.700 0.010 0.000 0.775 11 N N -4.091 114.616 118.700 0.012 0.000 2.220 11 N HA 0.042 4.787 4.740 0.008 0.000 0.195 11 N C 1.491 177.011 175.510 0.016 0.000 1.123 11 N CA -0.001 53.054 53.050 0.009 0.000 0.874 11 N CB 1.287 39.776 38.487 0.002 0.000 0.995 11 N HN -0.457 8.289 8.380 0.011 -0.359 0.498 12 M N 2.661 122.279 119.600 0.029 0.000 2.086 12 M HA -0.310 4.198 4.480 0.048 0.000 0.261 12 M C 0.884 177.211 176.300 0.046 0.000 1.067 12 M CA 2.667 58.000 55.300 0.055 0.000 1.116 12 M CB -1.082 31.583 32.600 0.109 0.000 1.348 12 M HN -0.531 7.645 8.290 0.030 0.131 0.407 13 A N -3.055 119.785 122.820 0.033 0.000 1.940 13 A HA -0.377 3.948 4.320 0.008 0.000 0.219 13 A C 1.539 179.122 177.584 -0.002 0.000 1.176 13 A CA 3.443 55.487 52.037 0.012 0.000 0.631 13 A CB -1.035 17.970 19.000 0.008 0.000 0.814 13 A HN -0.114 8.057 8.150 0.035 0.000 0.446 14 K N -1.887 118.515 120.400 0.003 0.000 2.057 14 K HA -0.388 3.927 4.320 -0.008 0.000 0.207 14 K C 1.447 178.046 176.600 -0.002 0.000 1.049 14 K CA 3.225 59.510 56.287 -0.003 0.000 0.931 14 K CB -0.349 32.151 32.500 0.000 0.000 0.714 14 K HN -0.147 8.104 8.250 0.008 0.005 0.440 15 K N -0.436 119.968 120.400 0.008 0.000 2.057 15 K HA -0.267 4.057 4.320 0.005 0.000 0.207 15 K C 1.529 178.134 176.600 0.009 0.000 1.049 15 K CA 2.880 59.174 56.287 0.012 0.000 0.931 15 K CB -0.621 31.892 32.500 0.023 0.000 0.714 15 K HN -0.302 7.896 8.250 0.012 0.059 0.440 16 c N -0.361 118.244 118.600 0.008 0.000 2.425 16 c HA -0.227 4.338 4.570 -0.008 0.000 0.277 16 c C 2.684 176.750 174.090 -0.040 0.000 1.280 16 c CA 2.466 58.784 56.329 -0.017 0.000 1.744 16 c CB -2.351 40.138 42.510 -0.035 0.000 1.989 16 c HN 0.382 8.624 8.230 0.020 0.000 0.491 17 R N 0.260 120.738 120.500 -0.037 0.000 2.070 17 R HA -0.313 4.090 4.340 -0.056 -0.096 0.233 17 R C 2.293 178.576 176.300 -0.028 0.000 1.137 17 R CA 3.339 59.415 56.100 -0.039 0.000 0.945 17 R CB -0.551 29.730 30.300 -0.031 0.000 0.845 17 R HN -0.296 7.956 8.270 -0.030 0.000 0.430 18 D N -0.569 119.821 120.400 -0.017 0.000 2.182 18 D HA -0.192 4.501 4.640 -0.012 -0.061 0.201 18 D C 2.628 178.921 176.300 -0.010 0.000 0.986 18 D CA 3.171 57.165 54.000 -0.011 0.000 0.847 18 D CB 0.090 40.887 40.800 -0.006 0.000 0.942 18 D HN -0.263 8.099 8.370 -0.014 0.000 0.467 19 c N -1.198 117.396 118.600 -0.011 0.000 2.398 19 c HA -0.308 4.260 4.570 -0.003 0.000 0.276 19 c C 0.677 174.758 174.090 -0.015 0.000 1.222 19 c CA 2.782 59.106 56.329 -0.009 0.000 1.746 19 c CB -1.291 41.214 42.510 -0.009 0.000 2.039 19 c HN -0.289 7.936 8.230 -0.009 0.000 0.470 20 c N 0.165 118.749 118.600 -0.026 0.000 2.460 20 c HA -0.042 4.515 4.570 -0.022 0.000 0.322 20 c C 0.804 174.883 174.090 -0.020 0.000 1.333 20 c CA -1.136 55.177 56.329 -0.027 0.000 1.631 20 c CB -2.789 39.695 42.510 -0.044 0.000 1.672 20 c HN 0.164 8.375 8.230 -0.033 0.000 0.596 21 G N 1.206 109.997 108.800 -0.015 0.000 2.198 21 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.257 21 G HA3 -0.360 3.594 3.960 -0.010 0.000 0.257 21 G C -0.136 174.757 174.900 -0.012 0.000 1.042 21 G CA 0.390 45.483 45.100 -0.011 0.000 0.791 21 G HN 0.012 8.087 8.290 -0.014 0.208 0.502 22 G N -1.485 107.306 108.800 -0.015 0.000 2.313 22 G HA2 -0.302 3.650 3.960 -0.014 0.000 0.215 22 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.215 22 G C -0.445 174.441 174.900 -0.022 0.000 1.023 22 G CA -0.114 44.977 45.100 -0.016 0.000 0.626 22 G HN -0.055 8.226 8.290 -0.016 0.000 0.503 23 N N 1.385 120.069 118.700 -0.027 0.000 2.735 23 N HA 0.161 4.881 4.740 -0.033 0.000 0.312 23 N C -0.866 174.613 175.510 -0.052 0.000 1.843 23 N CA -1.386 51.644 53.050 -0.033 0.000 0.945 23 N CB 0.445 38.919 38.487 -0.023 0.000 1.299 23 N HN -0.448 7.757 8.380 -0.025 0.159 0.489 24 G N -0.718 108.040 108.800 -0.070 0.000 2.543 24 G HA2 0.389 4.282 3.960 -0.110 0.000 0.290 24 G HA3 0.389 4.446 3.960 -0.113 -0.165 0.290 24 G C -2.144 172.648 174.900 -0.179 0.000 1.310 24 G CA -0.939 44.093 45.100 -0.115 0.000 1.025 24 G HN -0.754 7.500 8.290 -0.059 0.000 0.502 25 K N -2.687 117.522 120.400 -0.319 0.000 2.652 25 K HA 0.421 4.517 4.320 -0.374 0.000 0.249 25 K C -1.510 174.572 176.600 -0.862 0.000 0.986 25 K CA -1.443 54.505 56.287 -0.566 0.000 0.867 25 K CB 2.092 34.189 32.500 -0.672 0.000 1.201 25 K HN 0.449 8.509 8.250 -0.317 0.000 0.450 26 c N 6.290 124.583 118.600 -0.511 0.000 2.499 26 c HA 0.273 4.660 4.570 -0.305 0.000 0.386 26 c C -0.421 173.594 174.090 -0.126 0.000 1.293 26 c CA -0.700 55.444 56.329 -0.309 0.000 1.884 26 c CB -0.608 41.835 42.510 -0.112 0.000 2.509 26 c HN 0.510 8.539 8.230 -0.336 0.000 0.566 27 F N 9.117 129.047 119.950 -0.034 0.000 2.550 27 F HA 0.231 4.742 4.527 -0.027 0.000 0.348 27 F C 0.090 175.861 175.800 -0.048 0.000 1.219 27 F CA -3.172 54.808 58.000 -0.034 0.000 1.203 27 F CB -1.002 37.980 39.000 -0.029 0.000 1.436 27 F HN 0.562 8.889 8.300 0.044 0.000 0.541 28 G N 4.564 113.443 108.800 0.132 0.000 2.531 28 G HA2 -0.383 3.591 3.960 0.023 0.000 0.274 28 G HA3 -0.383 3.593 3.960 0.026 0.000 0.274 28 G C -1.943 172.935 174.900 -0.037 0.000 1.159 28 G CA 0.116 45.236 45.100 0.033 0.000 0.969 28 G HN -0.265 8.115 8.290 0.150 0.000 0.554 29 P HA -0.052 4.321 4.420 -0.276 -0.119 0.234 29 P C -0.878 176.285 177.300 -0.228 0.000 1.167 29 P CA 1.139 64.122 63.100 -0.196 0.000 0.763 29 P CB 0.658 32.268 31.700 -0.150 0.000 0.835 30 Q N -2.584 117.153 119.800 -0.105 0.000 2.306 30 Q HA 0.290 4.552 4.340 -0.130 0.000 0.265 30 Q C -2.041 173.922 176.000 -0.063 0.000 1.022 30 Q CA -1.296 54.459 55.803 -0.080 0.000 0.853 30 Q CB 3.603 32.334 28.738 -0.011 0.000 1.327 30 Q HN -0.676 7.493 8.270 -0.041 0.077 0.449 31 c N 3.647 122.201 118.600 -0.077 0.000 2.285 31 c HA 0.227 4.711 4.570 -0.144 0.000 0.335 31 c C -1.934 172.102 174.090 -0.090 0.000 1.267 31 c CA -0.557 55.714 56.329 -0.098 0.000 1.762 31 c CB -1.067 41.403 42.510 -0.066 0.000 2.365 31 c HN 0.447 8.633 8.230 -0.072 0.000 0.527 32 L N 7.206 128.332 121.223 -0.162 0.000 2.322 32 L HA 0.408 4.809 4.340 -0.037 -0.083 0.269 32 L C -1.110 175.675 176.870 -0.142 0.000 1.012 32 L CA -0.842 53.941 54.840 -0.095 0.000 0.815 32 L CB 3.979 46.054 42.059 0.027 0.000 1.295 32 L HN 0.253 8.294 8.230 -0.314 0.000 0.438 33 c N 0.009 118.569 118.600 -0.067 0.000 2.347 33 c HA 0.136 4.654 4.570 -0.085 0.000 0.366 33 c C 0.706 174.769 174.090 -0.045 0.000 1.241 33 c CA -0.584 55.709 56.329 -0.061 0.000 2.360 33 c CB 1.669 44.162 42.510 -0.029 0.000 2.290 33 c HN 0.642 8.855 8.230 -0.028 0.000 0.587 34 N N 4.837 123.515 118.700 -0.037 0.000 3.243 34 N HA 0.049 4.792 4.740 0.006 0.000 0.310 34 N C -1.687 173.826 175.510 0.004 0.000 1.313 34 N CA 1.021 54.065 53.050 -0.009 0.000 1.204 34 N CB -0.650 37.829 38.487 -0.013 0.000 1.483 34 N HN 0.233 8.584 8.380 -0.048 0.000 0.553 35 R N 0.000 120.507 120.500 0.011 0.000 0.000 35 R HA 0.000 4.349 4.340 0.015 0.000 0.000 35 R CA 0.000 56.108 56.100 0.013 0.000 0.000 35 R CB 0.000 30.303 30.300 0.005 0.000 0.000 35 R HN 0.000 8.179 8.270 0.013 0.099 0.000