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 1gl0_1_I DATA FIRST_RESID 3 DATA SEQUENCE KcTPGQVKQQ DcNTcTcTPT GVWGcTLMGc QP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.433 176.600 -0.278 0.000 0.988 3 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 c N -1.170 117.196 118.600 -0.390 0.000 3.269 4 c HA 0.577 5.147 4.570 0.000 0.000 0.361 4 c C -0.897 173.017 174.090 -0.294 0.000 1.962 4 c CA -0.769 55.306 56.329 -0.422 0.000 1.118 4 c CB 0.991 42.858 42.510 -1.072 0.000 2.272 4 c HN 0.704 nan 8.230 nan 0.000 0.409 5 T N 2.145 116.537 114.554 -0.270 0.000 2.770 5 T HA 0.524 4.874 4.350 0.000 0.000 0.297 5 T C -2.857 171.727 174.700 -0.194 0.000 0.997 5 T CA -0.396 61.604 62.100 -0.167 0.000 0.949 5 T CB 0.701 69.519 68.868 -0.085 0.000 0.941 5 T HN 0.562 nan 8.240 nan 0.000 0.457 6 P HA 0.127 nan 4.420 nan 0.000 0.255 6 P C 1.075 178.317 177.300 -0.097 0.000 1.161 6 P CA 1.283 64.299 63.100 -0.140 0.000 0.768 6 P CB 0.139 31.780 31.700 -0.098 0.000 0.746 7 G N 2.315 111.061 108.800 -0.090 0.000 2.909 7 G HA2 -0.151 3.809 3.960 0.000 0.000 0.198 7 G HA3 -0.151 3.809 3.960 0.000 0.000 0.198 7 G C -0.052 174.846 174.900 -0.003 0.000 1.124 7 G CA -0.230 44.847 45.100 -0.038 0.000 0.796 7 G HN 0.665 nan 8.290 nan 0.000 0.489 8 Q N 0.920 120.719 119.800 -0.002 0.000 2.364 8 Q HA 0.547 4.887 4.340 0.000 0.000 0.267 8 Q C -0.561 175.569 176.000 0.217 0.000 0.999 8 Q CA -0.018 55.843 55.803 0.097 0.000 0.886 8 Q CB 1.952 30.771 28.738 0.135 0.000 1.243 8 Q HN 0.381 nan 8.270 nan 0.000 0.415 9 V N 2.938 122.987 119.914 0.224 0.000 2.326 9 V HA 0.302 4.422 4.120 0.000 0.000 0.281 9 V C 0.038 176.237 176.094 0.175 0.000 1.015 9 V CA -0.602 61.842 62.300 0.240 0.000 0.823 9 V CB 0.937 32.835 31.823 0.125 0.000 1.009 9 V HN 0.769 nan 8.190 nan 0.000 0.436 10 K N 3.234 123.703 120.400 0.115 0.000 2.419 10 K HA 0.651 4.971 4.320 0.000 0.000 0.246 10 K C -0.670 175.821 176.600 -0.182 0.000 1.037 10 K CA -0.738 55.447 56.287 -0.169 0.000 0.982 10 K CB 1.246 33.350 32.500 -0.660 0.000 1.283 10 K HN 0.657 nan 8.250 nan 0.000 0.500 11 Q N 1.264 120.936 119.800 -0.213 0.000 2.263 11 Q HA 0.160 4.500 4.340 0.000 0.000 0.266 11 Q C -0.771 175.125 176.000 -0.173 0.000 1.002 11 Q CA -0.756 54.956 55.803 -0.153 0.000 0.790 11 Q CB 2.239 30.925 28.738 -0.087 0.000 1.272 11 Q HN 0.452 nan 8.270 nan 0.000 0.435 12 Q N 1.230 120.933 119.800 -0.161 0.000 2.447 12 Q HA -0.038 4.302 4.340 0.000 0.000 0.180 12 Q C 0.877 176.821 176.000 -0.093 0.000 1.135 12 Q CA 0.201 55.919 55.803 -0.141 0.000 1.206 12 Q CB 0.348 29.015 28.738 -0.117 0.000 1.351 12 Q HN 0.749 nan 8.270 nan 0.000 0.646 13 D N 0.150 120.507 120.400 -0.072 0.000 2.126 13 D HA -0.164 4.476 4.640 0.000 0.000 0.190 13 D C 1.197 177.471 176.300 -0.045 0.000 1.001 13 D CA 1.947 55.916 54.000 -0.052 0.000 0.841 13 D CB 0.204 40.980 40.800 -0.041 0.000 0.949 13 D HN 0.586 nan 8.370 nan 0.000 0.446 14 c N -0.492 118.083 118.600 -0.041 0.000 3.543 14 c HA 0.552 5.122 4.570 0.000 0.000 0.281 14 c C -0.358 173.714 174.090 -0.031 0.000 2.362 14 c CA -1.029 55.281 56.329 -0.032 0.000 1.649 14 c CB -1.562 40.934 42.510 -0.023 0.000 3.429 14 c HN 0.008 nan 8.230 nan 0.000 0.407 15 N N 0.524 119.200 118.700 -0.041 0.000 2.319 15 N HA 0.598 5.338 4.740 0.000 0.000 0.305 15 N C -0.818 174.665 175.510 -0.044 0.000 1.103 15 N CA -0.225 52.804 53.050 -0.035 0.000 0.815 15 N CB 1.753 40.219 38.487 -0.035 0.000 1.288 15 N HN 0.160 nan 8.380 nan 0.000 0.493 16 T N 1.204 115.745 114.554 -0.022 0.000 2.799 16 T HA 0.380 4.730 4.350 0.000 0.000 0.286 16 T C -0.535 174.170 174.700 0.008 0.000 0.973 16 T CA -0.149 61.944 62.100 -0.011 0.000 1.035 16 T CB 0.108 68.982 68.868 0.010 0.000 0.932 16 T HN 0.436 nan 8.240 nan 0.000 0.469 17 c N 3.066 121.673 118.600 0.012 0.000 2.507 17 c HA 0.826 5.396 4.570 0.000 0.000 0.319 17 c C 0.508 174.777 174.090 0.299 0.000 1.208 17 c CA -1.026 55.373 56.329 0.118 0.000 1.619 17 c CB 0.923 43.387 42.510 -0.077 0.000 2.230 17 c HN 0.987 nan 8.230 nan 0.000 0.492 18 T N -0.854 113.905 114.554 0.342 0.000 2.930 18 T HA 0.288 4.638 4.350 0.000 0.000 0.313 18 T C -0.408 174.388 174.700 0.159 0.000 1.019 18 T CA -0.361 61.896 62.100 0.261 0.000 1.004 18 T CB 0.532 69.475 68.868 0.124 0.000 0.987 18 T HN 0.834 nan 8.240 nan 0.000 0.456 19 c N 6.375 124.956 118.600 -0.032 0.000 2.638 19 c HA 0.367 4.937 4.570 0.000 0.000 0.400 19 c C 1.576 175.559 174.090 -0.178 0.000 1.421 19 c CA 0.282 56.375 56.329 -0.393 0.000 1.492 19 c CB -1.974 40.112 42.510 -0.707 0.000 2.372 19 c HN 1.066 nan 8.230 nan 0.000 0.618 20 T N 5.002 119.479 114.554 -0.127 0.000 2.802 20 T HA 0.177 4.527 4.350 0.000 0.000 0.305 20 T C -1.389 173.256 174.700 -0.091 0.000 1.053 20 T CA -0.975 61.081 62.100 -0.074 0.000 1.058 20 T CB 0.457 69.299 68.868 -0.044 0.000 0.988 20 T HN 0.489 nan 8.240 nan 0.000 0.539 21 P HA -0.116 nan 4.420 nan 0.000 0.218 21 P C 1.368 178.629 177.300 -0.066 0.000 1.146 21 P CA 1.417 64.482 63.100 -0.057 0.000 0.820 21 P CB -0.295 31.382 31.700 -0.037 0.000 0.778 22 T N -5.191 109.323 114.554 -0.068 0.000 3.272 22 T HA 0.324 4.674 4.350 0.000 0.000 0.250 22 T C 1.229 175.871 174.700 -0.097 0.000 1.082 22 T CA 0.129 62.188 62.100 -0.067 0.000 0.968 22 T CB -1.174 67.665 68.868 -0.049 0.000 1.015 22 T HN 0.241 nan 8.240 nan 0.000 0.563 23 G N 1.105 109.821 108.800 -0.140 0.000 2.338 23 G HA2 -0.110 3.850 3.960 0.000 0.000 0.296 23 G HA3 -0.110 3.850 3.960 0.000 0.000 0.296 23 G C -0.021 174.728 174.900 -0.253 0.000 1.040 23 G CA 0.218 45.193 45.100 -0.208 0.000 1.004 23 G HN 1.628 nan 8.290 nan 0.000 0.509 24 V N -4.553 115.208 119.914 -0.255 0.000 2.841 24 V HA 0.767 4.887 4.120 0.000 0.000 0.310 24 V C 0.166 176.145 176.094 -0.191 0.000 1.090 24 V CA -2.396 59.780 62.300 -0.206 0.000 0.930 24 V CB 1.288 33.070 31.823 -0.068 0.000 1.014 24 V HN 0.345 nan 8.190 nan 0.000 0.425 25 W N 2.378 123.678 121.300 -0.000 0.000 2.659 25 W HA 0.591 5.251 4.660 -0.000 0.000 0.342 25 W C 0.989 177.508 176.519 -0.000 0.000 1.287 25 W CA -0.075 57.270 57.345 -0.000 0.000 1.460 25 W CB 0.887 30.347 29.460 -0.000 0.000 1.503 25 W HN 0.969 nan 8.180 nan 0.000 0.483 26 G N 3.410 112.384 108.800 0.291 0.000 2.468 26 G HA2 0.516 4.476 3.960 0.000 0.000 0.320 26 G HA3 0.516 4.476 3.960 0.000 0.000 0.320 26 G C -0.781 174.219 174.900 0.166 0.000 1.137 26 G CA -0.383 44.819 45.100 0.169 0.000 0.984 26 G HN 0.502 nan 8.290 nan 0.000 0.462 27 c N 1.163 119.832 118.600 0.116 0.000 2.505 27 c HA 0.825 5.395 4.570 0.000 0.000 0.358 27 c C 1.038 175.151 174.090 0.039 0.000 1.226 27 c CA -0.740 55.628 56.329 0.065 0.000 1.900 27 c CB 1.451 43.971 42.510 0.016 0.000 2.306 27 c HN 0.893 nan 8.230 nan 0.000 0.512 28 T N -0.421 114.146 114.554 0.021 0.000 2.860 28 T HA 0.412 4.762 4.350 0.000 0.000 0.299 28 T C -0.092 174.613 174.700 0.007 0.000 1.045 28 T CA -0.273 61.836 62.100 0.014 0.000 1.071 28 T CB 0.153 69.026 68.868 0.008 0.000 0.985 28 T HN 0.535 nan 8.240 nan 0.000 0.537 29 L N 1.432 122.660 121.223 0.007 0.000 3.034 29 L HA 0.358 4.698 4.340 0.000 0.000 0.245 29 L C 0.741 177.611 176.870 -0.000 0.000 1.295 29 L CA -0.514 54.328 54.840 0.003 0.000 1.068 29 L CB -0.286 41.777 42.059 0.007 0.000 1.426 29 L HN 0.701 nan 8.230 nan 0.000 0.531 30 M N 0.167 119.765 119.600 -0.003 0.000 2.198 30 M HA 0.402 4.882 4.480 0.000 0.000 0.315 30 M C 0.605 176.901 176.300 -0.007 0.000 1.134 30 M CA 0.114 55.411 55.300 -0.004 0.000 1.171 30 M CB 1.003 33.600 32.600 -0.005 0.000 1.413 30 M HN 0.175 nan 8.290 nan 0.000 0.467 31 G N 2.344 111.140 108.800 -0.007 0.000 2.320 31 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 31 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 31 G C -1.229 173.665 174.900 -0.010 0.000 1.126 31 G CA -0.614 44.482 45.100 -0.008 0.000 0.896 31 G HN 0.858 nan 8.290 nan 0.000 0.436 32 c N 2.785 121.378 118.600 -0.013 0.000 2.273 32 c HA 0.312 4.882 4.570 0.000 0.000 0.328 32 c C 1.607 175.689 174.090 -0.013 0.000 1.275 32 c CA -0.467 55.853 56.329 -0.015 0.000 1.704 32 c CB 0.792 43.290 42.510 -0.020 0.000 2.326 32 c HN 1.000 nan 8.230 nan 0.000 0.517 33 Q N 2.440 122.233 119.800 -0.012 0.000 2.079 33 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 33 Q C -0.848 175.145 176.000 -0.012 0.000 0.974 33 Q CA 1.043 56.840 55.803 -0.010 0.000 0.840 33 Q CB -0.719 28.014 28.738 -0.009 0.000 0.898 33 Q HN 0.746 nan 8.270 nan 0.000 0.430 34 P HA 0.000 nan 4.420 nan 0.000 0.000 34 P CA 0.000 63.092 63.100 -0.014 0.000 0.000 34 P CB 0.000 31.690 31.700 -0.017 0.000 0.000