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 1cnn_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAPcRK TMYDccSGSc GRRGKc 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 4.582 4.570 0.020 0.000 0.325 1 c C 0.000 174.099 174.090 0.015 0.000 1.270 1 c CA 0.000 56.340 56.329 0.018 0.000 1.963 1 c CB 0.000 42.522 42.510 0.020 0.000 2.134 2 K N 1.910 122.321 120.400 0.018 0.000 2.234 2 K HA 0.308 4.635 4.320 0.012 0.000 0.277 2 K C 0.769 177.379 176.600 0.017 0.000 1.038 2 K CA -1.782 54.514 56.287 0.016 0.000 0.888 2 K CB 0.534 33.043 32.500 0.015 0.000 1.091 2 K HN 0.242 8.506 8.250 0.023 0.000 0.467 3 G N 3.597 112.405 108.800 0.013 0.000 2.750 3 G HA2 -0.215 3.753 3.960 0.013 0.000 0.250 3 G HA3 -0.215 3.751 3.960 0.010 0.000 0.250 3 G C -0.983 173.926 174.900 0.014 0.000 1.230 3 G CA -0.559 44.548 45.100 0.012 0.000 0.883 3 G HN 0.178 8.475 8.290 0.011 0.000 0.573 4 K N 0.424 120.831 120.400 0.012 0.000 2.511 4 K HA -0.463 3.867 4.320 0.017 0.000 0.280 4 K C 1.127 177.734 176.600 0.012 0.000 1.008 4 K CA 2.172 58.466 56.287 0.013 0.000 1.050 4 K CB -0.332 32.174 32.500 0.010 0.000 0.889 4 K HN 0.146 8.403 8.250 0.011 0.000 0.484 5 G N 2.600 111.408 108.800 0.014 0.000 2.168 5 G HA2 -0.453 3.514 3.960 0.013 0.000 0.263 5 G HA3 -0.453 3.513 3.960 0.010 0.000 0.263 5 G C -1.097 173.809 174.900 0.010 0.000 0.977 5 G CA 0.228 45.335 45.100 0.012 0.000 0.659 5 G HN 0.057 8.210 8.290 0.017 0.147 0.533 6 A N 0.237 123.064 122.820 0.012 0.000 2.302 6 A HA 0.361 4.686 4.320 0.007 0.000 0.285 6 A C -2.406 175.184 177.584 0.009 0.000 1.105 6 A CA -2.864 49.179 52.037 0.009 0.000 0.816 6 A CB 0.315 19.321 19.000 0.010 0.000 1.067 6 A HN -0.490 7.593 8.150 0.014 0.076 0.489 7 P HA 0.239 4.835 4.420 0.003 -0.173 0.259 7 P C -1.340 175.961 177.300 0.002 0.000 1.635 7 P CA -0.266 62.836 63.100 0.003 0.000 1.199 7 P CB -2.052 29.648 31.700 0.001 0.000 1.850 8 c N -0.836 117.767 118.600 0.004 0.000 2.651 8 c HA 0.497 5.228 4.570 0.000 -0.161 0.416 8 c C -1.526 172.556 174.090 -0.012 0.000 1.818 8 c CA -3.439 52.891 56.329 0.002 0.000 1.790 8 c CB 3.900 46.420 42.510 0.017 0.000 2.048 8 c HN 0.135 8.348 8.230 0.007 0.021 0.470 9 R N -1.650 118.834 120.500 -0.027 0.000 2.549 9 R HA 0.220 4.527 4.340 -0.055 0.000 0.291 9 R C -0.229 175.993 176.300 -0.129 0.000 1.164 9 R CA -1.532 54.530 56.100 -0.063 0.000 0.973 9 R CB 0.653 30.916 30.300 -0.062 0.000 1.210 9 R HN 0.052 8.311 8.270 -0.018 0.000 0.422 10 K N 2.664 122.967 120.400 -0.163 0.000 2.519 10 K HA -0.167 3.962 4.320 -0.385 -0.040 0.196 10 K C 0.195 176.351 176.600 -0.740 0.000 1.041 10 K CA 2.264 58.311 56.287 -0.401 0.000 0.954 10 K CB -1.590 30.817 32.500 -0.154 0.000 0.774 10 K HN 0.327 8.517 8.250 -0.099 0.000 0.480 11 T N -0.732 113.594 114.554 -0.380 0.000 2.778 11 T HA -0.258 3.931 4.350 -0.268 0.000 0.269 11 T C 0.917 175.417 174.700 -0.334 0.000 1.050 11 T CA 3.359 65.284 62.100 -0.291 0.000 1.137 11 T CB -0.045 68.730 68.868 -0.155 0.000 0.860 11 T HN -0.137 7.859 8.240 -0.246 0.096 0.468 12 M N -5.703 113.687 119.600 -0.351 0.000 2.449 12 M HA 0.130 4.520 4.480 -0.151 0.000 0.410 12 M C -1.426 174.824 176.300 -0.082 0.000 1.079 12 M CA -0.503 54.684 55.300 -0.188 0.000 0.922 12 M CB 1.501 34.059 32.600 -0.069 0.000 1.676 12 M HN -0.719 7.335 8.290 -0.336 0.034 0.572 13 Y N -3.644 116.656 120.300 -0.000 0.000 2.970 13 Y HA -0.352 4.198 4.550 -0.000 0.000 0.164 13 Y C -0.869 175.031 175.900 -0.000 0.000 1.661 13 Y CA 0.713 58.813 58.100 -0.000 0.000 0.895 13 Y CB -3.194 35.266 38.460 -0.000 0.000 1.437 13 Y HN -0.556 7.201 8.280 -0.716 0.093 0.371 14 D N -1.744 118.696 120.400 0.068 0.000 2.352 14 D HA -0.103 4.563 4.640 0.042 0.000 0.232 14 D C -0.416 175.915 176.300 0.050 0.000 1.055 14 D CA 0.682 54.708 54.000 0.042 0.000 0.891 14 D CB 0.781 41.586 40.800 0.007 0.000 0.897 14 D HN -0.467 7.915 8.370 0.019 0.000 0.529 15 c N -3.693 114.952 118.600 0.075 0.000 2.358 15 c HA 0.427 5.247 4.570 0.039 -0.227 0.354 15 c C 1.370 175.488 174.090 0.045 0.000 1.183 15 c CA -1.207 55.155 56.329 0.055 0.000 2.150 15 c CB 1.793 44.339 42.510 0.061 0.000 2.361 15 c HN -0.698 7.498 8.230 0.115 0.103 0.535 16 c N 1.802 120.419 118.600 0.030 0.000 2.450 16 c HA -0.164 4.418 4.570 0.020 0.000 0.279 16 c C 1.868 175.968 174.090 0.016 0.000 1.335 16 c CA 2.242 58.583 56.329 0.020 0.000 1.749 16 c CB -1.094 41.425 42.510 0.014 0.000 1.963 16 c HN 0.529 8.660 8.230 0.027 0.115 0.501 17 S N -0.787 114.924 115.700 0.018 0.000 2.442 17 S HA -0.205 4.267 4.470 0.004 0.000 0.236 17 S C 0.929 175.530 174.600 0.001 0.000 1.007 17 S CA 1.939 60.145 58.200 0.010 0.000 0.965 17 S CB 0.037 63.247 63.200 0.016 0.000 0.773 17 S HN -0.068 8.233 8.310 0.024 0.023 0.504 18 G N -0.330 108.478 108.800 0.014 0.000 2.176 18 G HA2 -0.215 3.756 3.960 0.018 0.000 0.253 18 G HA3 -0.215 3.722 3.960 -0.039 0.000 0.253 18 G C -1.217 173.653 174.900 -0.050 0.000 0.979 18 G CA 0.777 45.871 45.100 -0.010 0.000 0.641 18 G HN -0.591 7.535 8.290 0.032 0.184 0.530 19 S N -2.594 113.110 115.700 0.007 0.000 2.383 19 S HA 0.263 4.726 4.470 -0.012 0.000 0.196 19 S C -0.976 173.712 174.600 0.147 0.000 1.364 19 S CA -2.496 55.721 58.200 0.028 0.000 1.212 19 S CB 0.568 63.731 63.200 -0.061 0.000 1.171 19 S HN -0.517 7.728 8.310 0.027 0.082 0.456 20 c N 4.180 122.947 118.600 0.279 0.000 2.639 20 c HA -0.022 4.609 4.570 0.101 0.000 0.360 20 c C 0.722 174.893 174.090 0.134 0.000 1.351 20 c CA 0.185 56.608 56.329 0.156 0.000 2.408 20 c CB 0.573 43.147 42.510 0.107 0.000 2.517 20 c HN 0.134 8.665 8.230 0.502 0.000 0.696 21 G N 0.554 109.396 108.800 0.070 0.000 2.437 21 G HA2 0.388 4.387 3.960 0.064 0.000 0.319 21 G HA3 0.388 4.424 3.960 0.037 -0.053 0.319 21 G C -0.908 174.008 174.900 0.026 0.000 1.158 21 G CA -1.069 44.061 45.100 0.050 0.000 0.899 21 G HN 0.398 8.620 8.290 0.054 0.100 0.502 22 R N 0.202 120.716 120.500 0.023 0.000 2.276 22 R HA -0.224 4.111 4.340 -0.008 0.000 0.203 22 R C 1.434 177.735 176.300 0.000 0.000 1.017 22 R CA 1.869 57.972 56.100 0.005 0.000 1.010 22 R CB -0.115 30.191 30.300 0.010 0.000 0.900 22 R HN 0.348 8.637 8.270 0.031 0.000 0.469 23 R N -3.295 117.208 120.500 0.006 0.000 2.193 23 R HA -0.106 4.235 4.340 0.001 0.000 0.213 23 R C 0.528 176.828 176.300 0.000 0.000 1.055 23 R CA 0.491 56.593 56.100 0.003 0.000 0.995 23 R CB -0.115 30.189 30.300 0.007 0.000 0.893 23 R HN -0.063 8.147 8.270 0.012 0.067 0.459 24 G N -2.847 105.953 108.800 0.000 0.000 2.168 24 G HA2 -0.306 3.742 3.960 -0.010 0.000 0.197 24 G HA3 -0.306 3.650 3.960 -0.005 0.000 0.197 24 G C -1.807 173.095 174.900 0.003 0.000 0.997 24 G CA -0.133 44.965 45.100 -0.003 0.000 0.658 24 G HN -0.526 7.602 8.290 0.004 0.164 0.513 25 K N -1.280 119.126 120.400 0.010 0.000 2.208 25 K HA 0.730 5.252 4.320 0.011 -0.196 0.247 25 K C 0.191 176.805 176.600 0.023 0.000 0.953 25 K CA -2.888 53.407 56.287 0.014 0.000 0.837 25 K CB 2.195 34.702 32.500 0.012 0.000 1.131 25 K HN -0.522 7.689 8.250 0.011 0.045 0.431 26 c N 0.000 118.614 118.600 0.024 0.000 2.653 26 c HA 0.000 4.598 4.570 0.046 0.000 0.325 26 c CA 0.000 56.349 56.329 0.033 0.000 1.963 26 c CB 0.000 42.527 42.510 0.029 0.000 2.134 26 c HN 0.000 8.234 8.230 0.019 0.008 0.568