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 1omg_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAKcSR LMYDccTGSc RSGKc 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 4.531 4.570 -0.065 0.000 0.325 1 c C 0.000 174.076 174.090 -0.024 0.000 1.270 1 c CA 0.000 56.299 56.329 -0.050 0.000 1.963 1 c CB 0.000 42.475 42.510 -0.059 0.000 2.134 2 K N -0.210 120.181 120.400 -0.015 0.000 2.092 2 K HA 0.341 4.659 4.320 -0.004 0.000 0.256 2 K C -0.547 176.059 176.600 0.010 0.000 1.041 2 K CA -1.319 54.967 56.287 -0.003 0.000 1.070 2 K CB 2.177 34.676 32.500 -0.002 0.000 1.707 2 K HN 0.204 8.443 8.250 -0.019 0.000 0.750 3 G N -0.973 107.835 108.800 0.013 0.000 3.340 3 G HA2 0.265 4.241 3.960 0.026 0.000 0.176 3 G HA3 0.265 4.234 3.960 0.016 0.000 0.176 3 G C -1.564 173.350 174.900 0.022 0.000 1.103 3 G CA -0.541 44.571 45.100 0.020 0.000 0.779 3 G HN -0.096 8.199 8.290 0.010 0.000 0.673 4 K N 1.354 121.765 120.400 0.019 0.000 2.237 4 K HA -0.319 4.146 4.320 0.022 -0.132 0.270 4 K C 1.447 178.056 176.600 0.014 0.000 1.015 4 K CA 1.102 57.400 56.287 0.018 0.000 0.949 4 K CB 0.253 32.761 32.500 0.014 0.000 0.976 4 K HN -0.140 8.120 8.250 0.016 0.000 0.472 5 G N 3.279 112.087 108.800 0.014 0.000 2.184 5 G HA2 -0.438 3.528 3.960 0.011 0.000 0.264 5 G HA3 -0.438 3.527 3.960 0.009 0.000 0.264 5 G C -1.144 173.762 174.900 0.011 0.000 0.975 5 G CA 0.148 45.254 45.100 0.011 0.000 0.642 5 G HN 0.181 8.481 8.290 0.017 0.000 0.536 6 A N 0.886 123.714 122.820 0.013 0.000 2.409 6 A HA -0.018 4.306 4.320 0.007 0.000 0.267 6 A C -0.357 177.235 177.584 0.012 0.000 1.127 6 A CA -0.575 51.469 52.037 0.010 0.000 0.795 6 A CB 0.641 19.646 19.000 0.010 0.000 1.061 6 A HN -0.709 7.356 8.150 0.017 0.095 0.502 7 K N 4.443 124.847 120.400 0.008 0.000 2.472 7 K HA -0.176 4.314 4.320 0.012 -0.163 0.280 7 K C -0.513 176.093 176.600 0.010 0.000 1.028 7 K CA 0.968 57.261 56.287 0.009 0.000 1.045 7 K CB -0.648 31.854 32.500 0.004 0.000 0.902 7 K HN 0.267 8.520 8.250 0.005 0.000 0.478 8 c N 0.317 118.929 118.600 0.020 0.000 3.336 8 c HA 0.432 5.008 4.570 0.010 0.000 0.339 8 c C -2.260 171.852 174.090 0.037 0.000 1.468 8 c CA -3.062 53.283 56.329 0.027 0.000 1.287 8 c CB 3.310 45.849 42.510 0.049 0.000 1.682 8 c HN 0.030 8.215 8.230 0.022 0.059 0.451 9 S N -0.403 115.328 115.700 0.052 0.000 2.647 9 S HA 0.451 4.948 4.470 0.045 0.000 0.300 9 S C 0.470 175.128 174.600 0.096 0.000 1.129 9 S CA -1.730 56.504 58.200 0.056 0.000 1.029 9 S CB 2.391 65.614 63.200 0.038 0.000 1.007 9 S HN 0.050 8.392 8.310 0.054 0.000 0.484 10 R N 3.274 123.822 120.500 0.079 0.000 2.159 10 R HA -0.407 4.039 4.340 0.092 -0.050 0.249 10 R C 1.421 177.787 176.300 0.110 0.000 1.136 10 R CA 2.708 58.856 56.100 0.080 0.000 0.951 10 R CB -1.091 29.230 30.300 0.034 0.000 0.876 10 R HN 0.524 8.827 8.270 0.056 0.000 0.440 11 L N 0.223 121.497 121.223 0.084 0.000 1.956 11 L HA -0.183 4.203 4.340 0.076 0.000 0.216 11 L C 1.345 178.307 176.870 0.154 0.000 1.073 11 L CA 2.685 57.579 54.840 0.090 0.000 0.762 11 L CB 0.142 42.234 42.059 0.055 0.000 0.889 11 L HN -0.406 7.861 8.230 0.061 0.000 0.433 12 M N -2.982 116.688 119.600 0.117 0.000 3.346 12 M HA 0.050 4.591 4.480 0.101 0.000 0.240 12 M C -1.261 175.067 176.300 0.046 0.000 1.190 12 M CA -1.248 54.099 55.300 0.078 0.000 1.192 12 M CB -1.797 30.808 32.600 0.009 0.000 1.182 12 M HN -0.583 7.757 8.290 0.083 0.000 0.570 13 Y N -0.621 119.679 120.300 -0.000 0.000 2.852 13 Y HA -0.313 4.292 4.550 -0.000 -0.055 0.343 13 Y C -0.830 175.070 175.900 -0.000 0.000 1.280 13 Y CA -1.012 57.088 58.100 -0.000 0.000 1.604 13 Y CB -1.059 37.401 38.460 -0.000 0.000 1.216 13 Y HN -0.596 7.953 8.280 0.571 0.073 0.541 14 D N 3.852 124.149 120.400 -0.170 0.000 2.358 14 D HA 0.108 4.517 4.640 -0.385 0.000 0.224 14 D C -0.923 175.303 176.300 -0.123 0.000 1.123 14 D CA 0.854 54.717 54.000 -0.228 0.000 0.833 14 D CB 0.790 41.520 40.800 -0.116 0.000 0.946 14 D HN 0.580 8.933 8.370 -0.028 0.000 0.505 15 c N -2.920 115.673 118.600 -0.011 0.000 2.463 15 c HA 0.113 4.701 4.570 0.031 0.000 0.380 15 c C 1.056 175.206 174.090 0.100 0.000 1.264 15 c CA -0.410 55.965 56.329 0.076 0.000 2.161 15 c CB 0.397 42.993 42.510 0.143 0.000 2.515 15 c HN -0.408 7.764 8.230 0.059 0.094 0.565 16 c N 4.244 122.881 118.600 0.062 0.000 2.462 16 c HA -0.131 4.473 4.570 0.057 0.000 0.278 16 c C 0.200 174.355 174.090 0.109 0.000 1.253 16 c CA 1.336 57.706 56.329 0.067 0.000 1.713 16 c CB 0.147 42.678 42.510 0.035 0.000 2.049 16 c HN 0.583 8.838 8.230 0.041 0.000 0.477 17 T N -1.531 113.073 114.554 0.084 0.000 3.237 17 T HA 0.154 4.552 4.350 0.081 0.000 0.319 17 T C -0.524 174.207 174.700 0.051 0.000 1.037 17 T CA -0.193 61.947 62.100 0.068 0.000 1.048 17 T CB 1.141 70.035 68.868 0.043 0.000 1.081 17 T HN -0.125 8.155 8.240 0.067 0.000 0.455 18 G N 6.316 115.142 108.800 0.042 0.000 2.198 18 G HA2 -0.029 3.940 3.960 0.016 0.000 0.057 18 G HA3 -0.029 3.951 3.960 0.034 0.000 0.057 18 G C -2.090 172.819 174.900 0.015 0.000 0.803 18 G CA 0.599 45.715 45.100 0.027 0.000 1.140 18 G HN 0.270 8.583 8.290 0.039 0.000 0.405 19 S N -0.723 114.993 115.700 0.027 0.000 2.880 19 S HA 0.349 4.809 4.470 -0.017 0.000 0.308 19 S C -2.120 172.506 174.600 0.043 0.000 1.195 19 S CA -0.141 58.066 58.200 0.012 0.000 0.866 19 S CB 2.383 65.584 63.200 0.002 0.000 1.254 19 S HN -0.318 8.016 8.310 0.040 0.000 0.571 20 c N 1.595 120.215 118.600 0.033 0.000 3.130 20 c HA 0.509 5.404 4.570 0.057 -0.291 0.386 20 c C -2.290 171.821 174.090 0.035 0.000 1.064 20 c CA -0.137 56.226 56.329 0.057 0.000 1.298 20 c CB 0.313 42.893 42.510 0.116 0.000 1.675 20 c HN 0.200 8.437 8.230 0.011 0.000 0.527 21 R N 6.111 126.626 120.500 0.026 0.000 2.643 21 R HA 0.204 4.556 4.340 0.019 0.000 0.269 21 R C -0.357 175.953 176.300 0.016 0.000 1.037 21 R CA -0.239 55.871 56.100 0.018 0.000 0.894 21 R CB 2.813 33.118 30.300 0.009 0.000 1.238 21 R HN 0.391 8.677 8.270 0.027 0.000 0.459 22 S N 3.907 119.616 115.700 0.014 0.000 2.929 22 S HA -0.272 4.204 4.470 0.010 0.000 0.271 22 S C -0.810 173.798 174.600 0.014 0.000 1.295 22 S CA 1.243 59.450 58.200 0.012 0.000 1.277 22 S CB -0.556 62.650 63.200 0.010 0.000 1.557 22 S HN 0.981 9.300 8.310 0.013 0.000 0.666 23 G N -3.372 105.439 108.800 0.018 0.000 2.130 23 G HA2 -0.286 3.899 3.960 0.022 0.000 0.216 23 G HA3 -0.286 3.683 3.960 0.014 0.000 0.216 23 G C -1.056 173.856 174.900 0.019 0.000 0.999 23 G CA -0.091 45.020 45.100 0.019 0.000 0.686 23 G HN 0.302 8.519 8.290 0.021 0.087 0.515 24 K N -1.841 118.572 120.400 0.023 0.000 2.509 24 K HA 0.477 4.981 4.320 0.020 -0.172 0.266 24 K C -0.893 175.726 176.600 0.031 0.000 0.987 24 K CA -1.463 54.837 56.287 0.022 0.000 0.868 24 K CB 4.191 36.701 32.500 0.016 0.000 1.421 24 K HN -0.611 7.549 8.250 0.024 0.105 0.444 25 c N 0.000 118.619 118.600 0.031 0.000 0.000 25 c HA 0.000 4.788 4.570 0.057 -0.184 0.000 25 c CA 0.000 56.354 56.329 0.041 0.000 0.000 25 c CB 0.000 42.535 42.510 0.041 0.000 0.000 25 c HN 0.000 8.161 8.230 0.025 0.084 0.000