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 1k48_1_A DATA FIRST_RESID 8 DATA SEQUENCE NGLPVcGETc VGGTcNTPGc TcSWPVcTR 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 8 N HA 0.000 4.745 4.740 0.009 0.000 0.220 8 N C 0.000 175.515 175.510 0.009 0.000 1.280 8 N CA 0.000 53.054 53.050 0.007 0.000 0.885 8 N CB 0.000 38.490 38.487 0.006 0.000 1.341 9 G N -1.524 107.281 108.800 0.010 0.000 3.134 9 G HA2 -0.247 3.722 3.960 0.016 0.000 0.195 9 G HA3 -0.247 3.720 3.960 0.011 0.000 0.195 9 G C -1.884 173.022 174.900 0.009 0.000 1.054 9 G CA 0.023 45.130 45.100 0.012 0.000 0.828 9 G HN -0.420 7.908 8.290 0.008 -0.033 0.462 10 L N 2.443 123.669 121.223 0.005 0.000 2.500 10 L HA 0.195 4.538 4.340 0.004 0.000 0.272 10 L C -0.961 175.909 176.870 -0.000 0.000 1.149 10 L CA -1.555 53.287 54.840 0.003 0.000 0.897 10 L CB 0.276 42.335 42.059 0.001 0.000 1.178 10 L HN -0.374 7.859 8.230 0.005 0.000 0.473 11 P HA -0.010 4.405 4.420 -0.007 0.000 0.226 11 P C -0.948 176.345 177.300 -0.011 0.000 1.783 11 P CA -0.462 62.635 63.100 -0.006 0.000 0.980 11 P CB -1.556 30.142 31.700 -0.002 0.000 1.967 12 V N -6.542 113.365 119.914 -0.011 0.000 3.172 12 V HA 0.311 4.422 4.120 -0.016 0.000 0.343 12 V C 0.246 176.330 176.094 -0.016 0.000 1.429 12 V CA -1.216 61.076 62.300 -0.013 0.000 1.149 12 V CB 0.381 32.199 31.823 -0.009 0.000 1.106 12 V HN -0.106 8.014 8.190 -0.009 0.064 0.526 13 c N 1.430 120.019 118.600 -0.019 0.000 2.413 13 c HA -0.270 4.291 4.570 -0.015 0.000 0.276 13 c C 0.813 174.888 174.090 -0.025 0.000 1.248 13 c CA 2.168 58.485 56.329 -0.020 0.000 1.742 13 c CB -1.101 41.395 42.510 -0.023 0.000 2.017 13 c HN -0.247 7.971 8.230 -0.019 0.000 0.481 14 G N -1.305 107.476 108.800 -0.031 0.000 2.195 14 G HA2 -0.308 3.632 3.960 -0.034 0.000 0.246 14 G HA3 -0.308 3.636 3.960 -0.027 0.000 0.246 14 G C -0.932 173.942 174.900 -0.043 0.000 0.984 14 G CA 0.297 45.377 45.100 -0.034 0.000 0.633 14 G HN 0.447 8.719 8.290 -0.034 -0.002 0.525 15 E N -0.056 120.114 120.200 -0.050 0.000 2.320 15 E HA 0.554 4.867 4.350 -0.062 0.000 0.264 15 E C -1.358 175.186 176.600 -0.094 0.000 0.923 15 E CA -2.573 53.789 56.400 -0.062 0.000 0.796 15 E CB 2.839 32.510 29.700 -0.048 0.000 1.262 15 E HN -0.318 7.945 8.360 -0.046 0.070 0.428 16 T N 0.538 115.019 114.554 -0.121 0.000 2.938 16 T HA 0.372 4.592 4.350 -0.217 0.000 0.285 16 T C -0.654 173.928 174.700 -0.196 0.000 1.028 16 T CA -1.163 60.817 62.100 -0.199 0.000 1.005 16 T CB 2.202 70.927 68.868 -0.238 0.000 1.157 16 T HN 0.319 8.497 8.240 -0.103 0.000 0.550 17 c N 0.297 118.703 118.600 -0.322 0.000 3.392 17 c HA 0.458 4.963 4.570 -0.109 0.000 0.217 17 c C -0.700 173.197 174.090 -0.321 0.000 1.222 17 c CA -0.558 55.647 56.329 -0.206 0.000 1.200 17 c CB -0.420 42.050 42.510 -0.068 0.000 1.818 17 c HN 0.125 8.034 8.230 -0.535 0.000 0.586 18 V N 1.176 120.926 119.914 -0.273 0.000 2.809 18 V HA -0.188 3.764 4.120 -0.278 0.000 0.256 18 V C 1.734 178.087 176.094 0.430 0.000 1.080 18 V CA 2.146 64.447 62.300 0.002 0.000 1.102 18 V CB -0.463 31.324 31.823 -0.060 0.000 0.705 18 V HN -0.011 8.044 8.190 -0.224 0.000 0.475 19 G N -1.499 107.430 108.800 0.215 0.000 2.986 19 G HA2 0.062 4.138 3.960 0.192 0.000 0.213 19 G HA3 0.062 4.088 3.960 0.110 0.000 0.213 19 G C 0.123 175.132 174.900 0.182 0.000 1.156 19 G CA -0.568 44.641 45.100 0.180 0.000 0.763 19 G HN 0.043 8.363 8.290 0.097 0.027 0.547 20 G N -1.059 107.879 108.800 0.230 0.000 2.131 20 G HA2 -0.233 3.894 3.960 0.278 0.000 0.201 20 G HA3 -0.233 3.821 3.960 0.156 0.000 0.201 20 G C -1.178 173.785 174.900 0.105 0.000 1.000 20 G CA -0.242 44.974 45.100 0.193 0.000 0.680 20 G HN 0.033 8.288 8.290 0.245 0.182 0.514 21 T N 0.037 114.634 114.554 0.072 0.000 3.089 21 T HA 0.240 4.613 4.350 0.038 0.000 0.340 21 T C 0.782 175.487 174.700 0.008 0.000 1.008 21 T CA -2.095 60.027 62.100 0.036 0.000 1.096 21 T CB 0.746 69.633 68.868 0.031 0.000 1.024 21 T HN -0.894 7.388 8.240 0.070 0.000 0.477 22 c N 6.779 125.380 118.600 0.002 0.000 2.396 22 c HA -0.174 4.631 4.570 -0.046 -0.262 0.277 22 c C -0.064 174.013 174.090 -0.021 0.000 1.231 22 c CA 0.129 56.445 56.329 -0.022 0.000 1.775 22 c CB -0.622 41.878 42.510 -0.016 0.000 2.036 22 c HN 0.875 9.114 8.230 0.015 0.000 0.484 23 N N -2.799 115.896 118.700 -0.008 0.000 2.980 23 N HA -0.208 4.531 4.740 -0.002 0.000 0.219 23 N C -1.352 174.153 175.510 -0.009 0.000 0.883 23 N CA 1.526 54.572 53.050 -0.008 0.000 1.018 23 N CB -0.922 37.557 38.487 -0.013 0.000 1.041 23 N HN 0.147 8.519 8.380 -0.000 0.008 0.592 24 T N 1.008 115.556 114.554 -0.010 0.000 2.885 24 T HA 0.432 4.777 4.350 -0.008 0.000 0.285 24 T C -2.338 172.359 174.700 -0.005 0.000 1.019 24 T CA -2.734 59.360 62.100 -0.009 0.000 1.010 24 T CB 1.428 70.287 68.868 -0.015 0.000 1.022 24 T HN -0.180 7.957 8.240 -0.012 0.096 0.466 25 P HA 0.112 4.532 4.420 0.000 0.000 0.277 25 P C -0.442 176.857 177.300 -0.001 0.000 1.276 25 P CA -0.496 62.603 63.100 -0.001 0.000 0.788 25 P CB 0.743 32.442 31.700 -0.001 0.000 1.114 26 G N -1.498 107.302 108.800 0.000 0.000 2.441 26 G HA2 -0.319 3.642 3.960 0.002 0.000 0.298 26 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.298 26 G C -0.599 174.301 174.900 0.000 0.000 0.949 26 G CA 0.551 45.651 45.100 0.001 0.000 1.072 26 G HN 0.237 8.528 8.290 0.001 0.000 0.512 27 c N -2.370 116.231 118.600 0.001 0.000 2.771 27 c HA 0.733 5.397 4.570 -0.001 -0.095 0.333 27 c C -1.127 172.967 174.090 0.006 0.000 1.267 27 c CA -2.706 53.624 56.329 0.000 0.000 1.721 27 c CB 3.431 45.938 42.510 -0.004 0.000 2.222 27 c HN -0.321 7.912 8.230 0.003 -0.001 0.485 28 T N 3.790 118.349 114.554 0.008 0.000 3.418 28 T HA 0.079 4.441 4.350 0.020 0.000 0.315 28 T C -0.571 174.145 174.700 0.026 0.000 1.447 28 T CA 0.154 62.264 62.100 0.017 0.000 1.641 28 T CB 0.253 69.131 68.868 0.016 0.000 0.904 28 T HN 0.457 8.696 8.240 0.004 0.004 0.640 29 c N 7.887 126.505 118.600 0.030 0.000 2.067 29 c HA -0.255 4.327 4.570 0.020 0.000 0.408 29 c C 0.184 174.325 174.090 0.084 0.000 1.539 29 c CA 1.331 57.689 56.329 0.048 0.000 1.434 29 c CB -1.778 40.772 42.510 0.066 0.000 2.621 29 c HN 0.579 8.824 8.230 0.026 0.000 0.610 30 S N 8.225 123.980 115.700 0.091 0.000 2.559 30 S HA 0.123 4.664 4.470 0.118 0.000 0.226 30 S C -0.614 174.129 174.600 0.238 0.000 1.030 30 S CA -0.214 58.060 58.200 0.124 0.000 0.956 30 S CB 0.840 64.086 63.200 0.076 0.000 0.900 30 S HN 0.130 8.473 8.310 0.055 0.000 0.510 31 W N 1.064 122.364 121.300 -0.000 0.000 3.078 31 W HA -0.265 4.427 4.660 -0.000 -0.032 0.454 31 W C -1.673 174.846 176.519 -0.000 0.000 1.856 31 W CA 1.073 58.418 57.345 -0.000 0.000 0.459 31 W CB -1.229 28.231 29.460 -0.000 0.000 2.859 31 W HN -0.699 7.546 8.180 0.109 0.000 0.416 32 P HA -0.045 3.610 4.420 -1.275 0.000 0.225 32 P C -2.357 174.595 177.300 -0.580 0.000 1.156 32 P CA 0.960 63.731 63.100 -0.548 0.000 0.787 32 P CB 0.905 32.328 31.700 -0.462 0.000 0.802 33 V N -4.695 115.080 119.914 -0.232 0.000 2.667 33 V HA 0.169 4.140 4.120 -0.248 0.000 0.308 33 V C 0.244 176.284 176.094 -0.091 0.000 1.048 33 V CA -2.759 59.434 62.300 -0.179 0.000 0.928 33 V CB 1.890 33.640 31.823 -0.121 0.000 1.004 33 V HN -0.936 7.163 8.190 -0.104 0.028 0.444 34 c N 3.781 122.332 118.600 -0.082 0.000 2.563 34 c HA 0.219 4.881 4.570 -0.011 -0.098 0.358 34 c C -0.033 174.045 174.090 -0.020 0.000 1.336 34 c CA -1.510 54.799 56.329 -0.034 0.000 2.454 34 c CB -0.065 42.425 42.510 -0.032 0.000 2.448 34 c HN 0.275 8.443 8.230 -0.104 0.000 0.670 35 T N -3.566 110.986 114.554 -0.004 0.000 2.864 35 T HA 0.516 4.946 4.350 -0.008 -0.085 0.289 35 T C -1.323 173.377 174.700 -0.000 0.000 1.082 35 T CA -1.681 60.418 62.100 -0.002 0.000 1.009 35 T CB 3.246 72.118 68.868 0.007 0.000 1.234 35 T HN -0.620 7.486 8.240 0.003 0.136 0.526 36 R N 0.000 120.500 120.500 -0.001 0.000 0.000 36 R HA 0.000 4.299 4.340 0.000 0.041 0.000 36 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 36 R CB 0.000 30.299 30.300 -0.003 0.000 0.000 36 R HN 0.000 8.168 8.270 -0.001 0.102 0.000