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 1dw4_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 4.590 4.570 0.033 0.000 0.325 1 c C 0.000 174.101 174.090 0.018 0.000 1.270 1 c CA 0.000 56.344 56.329 0.025 0.000 1.963 1 c CB 0.000 42.525 42.510 0.025 0.000 2.134 2 K N -1.165 119.246 120.400 0.018 0.000 2.352 2 K HA 0.542 4.868 4.320 0.010 0.000 0.240 2 K C -1.214 175.393 176.600 0.011 0.000 1.017 2 K CA -2.134 54.160 56.287 0.012 0.000 0.851 2 K CB 4.180 36.685 32.500 0.008 0.000 1.261 2 K HN 0.932 9.129 8.250 0.024 0.067 0.451 3 G N -1.652 107.152 108.800 0.008 0.000 2.417 3 G HA2 0.378 4.343 3.960 0.009 0.000 0.334 3 G HA3 0.378 4.341 3.960 0.006 0.000 0.334 3 G C -1.484 173.419 174.900 0.006 0.000 1.150 3 G CA -2.021 43.084 45.100 0.007 0.000 0.923 3 G HN 0.111 8.405 8.290 0.006 0.000 0.485 4 K N 1.907 122.311 120.400 0.006 0.000 2.542 4 K HA -0.649 3.656 4.320 0.004 0.017 0.276 4 K C 1.268 177.869 176.600 0.002 0.000 0.963 4 K CA 2.217 58.506 56.287 0.004 0.000 0.975 4 K CB 0.369 32.871 32.500 0.004 0.000 0.901 4 K HN 0.477 8.731 8.250 0.007 0.000 0.506 5 G N 1.744 110.544 108.800 0.000 0.000 2.284 5 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.261 5 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.261 5 G C 0.311 175.210 174.900 -0.002 0.000 0.997 5 G CA 0.546 45.646 45.100 -0.001 0.000 0.621 5 G HN 0.461 8.634 8.290 -0.000 0.117 0.534 6 A N 1.830 124.650 122.820 -0.001 0.000 2.810 6 A HA -0.006 4.313 4.320 -0.002 0.000 0.247 6 A C -0.954 176.627 177.584 -0.005 0.000 1.576 6 A CA -1.134 50.901 52.037 -0.002 0.000 1.294 6 A CB -1.305 17.695 19.000 0.000 0.000 0.976 6 A HN -0.339 7.693 8.150 0.000 0.118 0.631 7 K N -3.339 117.057 120.400 -0.006 0.000 1.209 7 K HA -0.389 3.925 4.320 -0.010 0.000 0.657 7 K C -1.023 175.569 176.600 -0.014 0.000 2.545 7 K CA 1.629 57.910 56.287 -0.010 0.000 1.858 7 K CB 0.339 32.833 32.500 -0.010 0.000 2.729 7 K HN -0.181 7.961 8.250 -0.005 0.105 0.249 8 c N -2.525 116.063 118.600 -0.020 0.000 3.295 8 c HA 0.413 4.965 4.570 -0.029 0.000 0.341 8 c C -2.090 171.977 174.090 -0.038 0.000 1.418 8 c CA -1.790 54.521 56.329 -0.030 0.000 1.240 8 c CB 1.864 44.356 42.510 -0.030 0.000 1.562 8 c HN 0.451 8.669 8.230 -0.019 0.000 0.457 9 S N -0.234 115.432 115.700 -0.056 0.000 2.500 9 S HA 0.136 4.578 4.470 -0.046 0.000 0.174 9 S C 0.966 175.525 174.600 -0.068 0.000 0.857 9 S CA 1.422 59.585 58.200 -0.061 0.000 0.905 9 S CB 0.707 63.861 63.200 -0.077 0.000 0.819 9 S HN 0.253 8.522 8.310 -0.068 0.000 0.557 10 R N -3.970 116.470 120.500 -0.100 0.000 2.834 10 R HA 0.242 4.540 4.340 -0.070 0.000 0.129 10 R C -0.811 175.402 176.300 -0.145 0.000 0.870 10 R CA 0.347 56.390 56.100 -0.095 0.000 1.989 10 R CB 1.296 31.551 30.300 -0.076 0.000 1.647 10 R HN 0.053 8.244 8.270 -0.131 0.000 0.512 11 L N -1.353 119.721 121.223 -0.249 0.000 2.918 11 L HA 0.217 4.319 4.340 -0.397 0.000 0.337 11 L C -0.793 175.492 176.870 -0.974 0.000 1.288 11 L CA 0.268 54.827 54.840 -0.467 0.000 0.735 11 L CB 0.604 42.487 42.059 -0.294 0.000 1.134 11 L HN -0.041 8.046 8.230 -0.237 0.000 0.558 12 M N -0.973 118.236 119.600 -0.652 0.000 2.506 12 M HA -0.180 3.979 4.480 -0.535 0.000 0.260 12 M C -0.125 175.874 176.300 -0.502 0.000 1.104 12 M CA 1.115 56.088 55.300 -0.545 0.000 1.112 12 M CB 0.396 32.879 32.600 -0.195 0.000 1.401 12 M HN -0.240 7.813 8.290 -0.395 0.000 0.473 13 Y N -5.892 114.408 120.300 -0.000 0.000 3.457 13 Y HA -0.267 4.283 4.550 -0.000 0.000 0.215 13 Y C -0.641 175.259 175.900 -0.000 0.000 1.435 13 Y CA -0.558 57.542 58.100 -0.000 0.000 1.569 13 Y CB -3.546 34.914 38.460 -0.000 0.000 1.518 13 Y HN 0.111 8.023 8.280 -0.542 0.043 0.580 14 D N -1.518 118.918 120.400 0.059 0.000 2.323 14 D HA 0.049 4.725 4.640 0.059 0.000 0.218 14 D C 0.233 176.557 176.300 0.040 0.000 0.973 14 D CA 0.645 54.671 54.000 0.043 0.000 0.890 14 D CB 0.865 41.669 40.800 0.007 0.000 1.011 14 D HN 0.046 8.415 8.370 -0.002 0.000 0.499 15 c N 0.288 118.908 118.600 0.033 0.000 2.517 15 c HA -0.145 4.575 4.570 0.020 -0.139 0.403 15 c C 1.314 175.427 174.090 0.038 0.000 1.467 15 c CA 0.300 56.647 56.329 0.029 0.000 1.542 15 c CB -1.706 40.819 42.510 0.024 0.000 2.482 15 c HN -0.119 8.126 8.230 0.024 0.000 0.610 16 c N 7.283 125.900 118.600 0.028 0.000 2.425 16 c HA -0.248 4.340 4.570 0.030 0.000 0.277 16 c C 1.210 175.314 174.090 0.025 0.000 1.280 16 c CA 2.239 58.583 56.329 0.026 0.000 1.744 16 c CB -0.360 42.161 42.510 0.018 0.000 1.989 16 c HN 1.076 9.188 8.230 0.022 0.131 0.491 17 T N -1.203 113.364 114.554 0.022 0.000 3.364 17 T HA 0.035 4.396 4.350 0.019 0.000 0.190 17 T C 1.107 175.822 174.700 0.025 0.000 0.798 17 T CA 0.041 62.153 62.100 0.020 0.000 1.773 17 T CB 0.429 69.305 68.868 0.014 0.000 2.078 17 T HN -0.152 8.091 8.240 0.020 0.010 0.437 18 G N 1.667 110.480 108.800 0.021 0.000 2.421 18 G HA2 -0.069 3.906 3.960 0.024 0.000 0.238 18 G HA3 -0.069 3.901 3.960 0.018 0.000 0.238 18 G C -1.037 173.882 174.900 0.031 0.000 1.544 18 G CA 0.065 45.179 45.100 0.023 0.000 1.044 18 G HN -0.039 8.261 8.290 0.016 0.000 0.537 19 S N -2.575 113.139 115.700 0.025 0.000 2.973 19 S HA 0.098 4.586 4.470 0.029 0.000 0.317 19 S C -0.798 173.803 174.600 0.002 0.000 1.196 19 S CA -1.056 57.158 58.200 0.024 0.000 0.894 19 S CB 1.533 64.756 63.200 0.039 0.000 1.292 19 S HN 0.016 8.337 8.310 0.018 0.000 0.614 20 c N 2.073 120.663 118.600 -0.016 0.000 2.465 20 c HA -0.116 4.439 4.570 -0.025 0.000 0.402 20 c C 0.005 174.087 174.090 -0.013 0.000 1.448 20 c CA 0.836 57.150 56.329 -0.025 0.000 1.589 20 c CB -1.204 41.279 42.510 -0.045 0.000 2.535 20 c HN 0.273 8.487 8.230 -0.026 0.000 0.600 21 R N 6.258 126.751 120.500 -0.011 0.000 2.522 21 R HA 0.176 4.512 4.340 -0.006 0.000 0.283 21 R C -0.828 175.467 176.300 -0.008 0.000 1.074 21 R CA -0.604 55.492 56.100 -0.007 0.000 0.925 21 R CB 3.669 33.967 30.300 -0.003 0.000 1.205 21 R HN 1.094 9.239 8.270 -0.013 0.117 0.436 22 S N 3.963 119.658 115.700 -0.007 0.000 3.364 22 S HA -0.400 4.066 4.470 -0.007 0.000 0.361 22 S C 0.293 174.887 174.600 -0.010 0.000 1.107 22 S CA 1.072 59.268 58.200 -0.007 0.000 1.029 22 S CB -0.511 62.686 63.200 -0.005 0.000 0.912 22 S HN 1.146 9.452 8.310 -0.007 0.000 0.513 23 G N -4.165 104.627 108.800 -0.013 0.000 2.284 23 G HA2 -0.564 3.384 3.960 -0.019 0.000 0.230 23 G HA3 -0.564 3.388 3.960 -0.013 0.000 0.230 23 G C -0.949 173.942 174.900 -0.016 0.000 1.021 23 G CA 0.044 45.135 45.100 -0.016 0.000 0.619 23 G HN 0.446 8.681 8.290 -0.014 0.046 0.510 24 K N 0.091 120.483 120.400 -0.012 0.000 2.168 24 K HA 0.424 4.694 4.320 -0.012 0.042 0.239 24 K C -0.296 176.298 176.600 -0.010 0.000 0.999 24 K CA -1.493 54.788 56.287 -0.010 0.000 0.900 24 K CB 1.673 34.169 32.500 -0.007 0.000 1.111 24 K HN 0.200 8.267 8.250 -0.010 0.177 0.452 25 c N 0.000 118.595 118.600 -0.008 0.000 0.000 25 c HA 0.000 4.646 4.570 -0.008 -0.081 0.000 25 c CA 0.000 56.326 56.329 -0.004 0.000 0.000 25 c CB 0.000 42.510 42.510 -0.000 0.000 0.000 25 c HN 0.000 8.252 8.230 -0.007 -0.026 0.000