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 2xg1_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.804 174.900 -0.161 0.000 0.946 2 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 3 K N -0.413 119.843 120.400 -0.241 0.000 2.678 3 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 3 K C 1.618 177.923 176.600 -0.492 0.000 1.034 3 K CA 1.149 57.206 56.287 -0.383 0.000 0.946 3 K CB -0.066 31.985 32.500 -0.749 0.000 0.785 3 K HN 0.555 nan 8.250 nan 0.000 0.492 4 G N 0.109 108.732 108.800 -0.295 0.000 2.633 4 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.198 4 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.198 4 G C -0.336 174.505 174.900 -0.098 0.000 1.198 4 G CA -0.379 44.590 45.100 -0.218 0.000 0.685 4 G HN 0.192 nan 8.290 nan 0.000 0.868 5 D N 1.058 121.396 120.400 -0.103 0.000 2.451 5 D HA 0.078 4.718 4.640 -0.000 0.000 0.254 5 D C 1.331 177.583 176.300 -0.080 0.000 1.204 5 D CA 0.038 53.984 54.000 -0.090 0.000 0.896 5 D CB 0.516 41.257 40.800 -0.098 0.000 1.136 5 D HN 0.100 nan 8.370 nan 0.000 0.499 6 R N 3.116 123.570 120.500 -0.077 0.000 2.343 6 R HA 0.049 4.389 4.340 -0.000 0.000 0.202 6 R C 0.496 176.704 176.300 -0.153 0.000 1.023 6 R CA 0.441 56.499 56.100 -0.070 0.000 1.084 6 R CB 0.222 30.496 30.300 -0.045 0.000 0.956 6 R HN 0.309 nan 8.270 nan 0.000 0.478 7 R N -0.111 120.245 120.500 -0.239 0.000 2.698 7 R HA 0.083 4.423 4.340 -0.000 0.000 0.422 7 R C -0.449 175.646 176.300 -0.342 0.000 1.073 7 R CA -0.051 55.733 56.100 -0.528 0.000 1.054 7 R CB 1.261 31.118 30.300 -0.738 0.000 1.373 7 R HN 0.088 nan 8.270 nan 0.000 0.593 8 T N -3.769 110.713 114.554 -0.119 0.000 2.864 8 T HA 0.349 4.699 4.350 -0.000 0.000 0.289 8 T C 0.759 175.473 174.700 0.023 0.000 1.082 8 T CA -0.949 61.138 62.100 -0.022 0.000 1.009 8 T CB 2.523 71.368 68.868 -0.040 0.000 1.234 8 T HN -0.069 nan 8.240 nan 0.000 0.526 9 R N 0.579 121.097 120.500 0.030 0.000 2.082 9 R HA 0.121 4.461 4.340 -0.000 0.000 0.228 9 R C 2.334 178.635 176.300 0.002 0.000 1.140 9 R CA 1.730 57.842 56.100 0.019 0.000 0.920 9 R CB -0.845 29.465 30.300 0.018 0.000 0.828 9 R HN 0.715 nan 8.270 nan 0.000 0.430 10 R N -0.348 120.158 120.500 0.010 0.000 2.328 10 R HA 0.008 4.348 4.340 -0.000 0.000 0.207 10 R C 1.940 178.275 176.300 0.059 0.000 1.056 10 R CA 0.771 56.893 56.100 0.036 0.000 1.016 10 R CB -0.385 29.933 30.300 0.031 0.000 0.872 10 R HN 0.535 nan 8.270 nan 0.000 0.471 11 G N 0.614 109.426 108.800 0.020 0.000 2.422 11 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 11 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 11 G C 1.290 176.226 174.900 0.061 0.000 1.146 11 G CA 0.688 45.803 45.100 0.025 0.000 0.769 11 G HN 0.181 nan 8.290 nan 0.000 0.547 12 K N -0.286 120.120 120.400 0.009 0.000 2.284 12 K HA 0.352 4.672 4.320 -0.000 0.000 0.198 12 K C 2.245 178.793 176.600 -0.086 0.000 1.048 12 K CA -0.084 56.174 56.287 -0.048 0.000 0.987 12 K CB -0.025 32.395 32.500 -0.133 0.000 0.800 12 K HN 0.339 nan 8.250 nan 0.000 0.486 13 I N -0.823 119.721 120.570 -0.043 0.000 2.060 13 I HA -0.263 3.907 4.170 -0.000 0.000 0.233 13 I C 2.063 178.214 176.117 0.057 0.000 1.054 13 I CA 1.425 62.708 61.300 -0.028 0.000 1.318 13 I CB -0.470 37.540 38.000 0.017 0.000 1.054 13 I HN 0.246 nan 8.210 nan 0.000 0.395 14 W N 2.227 123.497 121.300 -0.050 0.000 2.301 14 W HA -0.348 4.312 4.660 -0.000 0.000 0.325 14 W C 2.857 179.362 176.519 -0.024 0.000 1.250 14 W CA 2.285 59.612 57.345 -0.029 0.000 1.261 14 W CB -0.348 29.096 29.460 -0.026 0.000 1.157 14 W HN -0.031 nan 8.180 nan 0.000 0.473 15 R N 0.486 121.146 120.500 0.267 0.000 2.143 15 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 15 R C 1.630 177.856 176.300 -0.122 0.000 1.126 15 R CA 2.679 58.823 56.100 0.074 0.000 0.927 15 R CB -1.225 29.183 30.300 0.179 0.000 0.860 15 R HN 0.519 nan 8.270 nan 0.000 0.433 16 G N -1.317 107.451 108.800 -0.053 0.000 2.245 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.130 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.130 16 G C -0.205 174.728 174.900 0.056 0.000 1.040 16 G CA 0.186 45.269 45.100 -0.029 0.000 0.713 16 G HN 0.765 nan 8.290 nan 0.000 0.488 17 T N -2.517 112.067 114.554 0.049 0.000 2.883 17 T HA 0.784 5.134 4.350 -0.000 0.000 0.296 17 T C -1.013 173.741 174.700 0.090 0.000 1.117 17 T CA -1.042 61.140 62.100 0.137 0.000 1.006 17 T CB 2.660 71.579 68.868 0.086 0.000 1.191 17 T HN 0.515 nan 8.240 nan 0.000 0.508 18 Y N -0.738 119.582 120.300 0.033 0.000 2.499 18 Y HA 0.834 5.384 4.550 -0.000 0.000 0.347 18 Y C 0.730 176.659 175.900 0.049 0.000 0.987 18 Y CA -0.116 58.008 58.100 0.040 0.000 1.044 18 Y CB 2.671 41.148 38.460 0.028 0.000 1.245 18 Y HN 1.352 nan 8.280 nan 0.000 0.461 19 G N 1.107 110.017 108.800 0.182 0.000 2.441 19 G HA2 0.184 4.144 3.960 -0.000 0.000 0.294 19 G HA3 0.184 4.144 3.960 -0.000 0.000 0.294 19 G C -0.171 174.808 174.900 0.132 0.000 1.393 19 G CA -0.642 44.546 45.100 0.147 0.000 0.796 19 G HN 0.555 nan 8.290 nan 0.000 0.494 20 K N -0.914 119.555 120.400 0.116 0.000 2.005 20 K HA -0.260 4.060 4.320 -0.000 0.000 0.229 20 K C 1.576 178.171 176.600 -0.008 0.000 1.050 20 K CA 2.491 58.795 56.287 0.028 0.000 0.994 20 K CB -0.505 31.977 32.500 -0.029 0.000 0.736 20 K HN 0.450 nan 8.250 nan 0.000 0.448 21 Y N 0.302 120.609 120.300 0.012 0.000 2.663 21 Y HA -0.005 4.545 4.550 0.000 0.000 0.342 21 Y C 0.643 176.538 175.900 -0.009 0.000 1.224 21 Y CA 0.424 58.526 58.100 0.002 0.000 1.268 21 Y CB 0.017 38.476 38.460 -0.002 0.000 1.070 21 Y HN 0.102 nan 8.280 nan 0.000 0.491 22 R N 0.181 120.739 120.500 0.097 0.000 3.124 22 R HA 0.200 4.540 4.340 -0.000 0.000 0.212 22 R C -3.335 173.006 176.300 0.068 0.000 1.677 22 R CA -2.015 54.106 56.100 0.036 0.000 1.186 22 R CB 0.223 30.497 30.300 -0.042 0.000 1.571 22 R HN -0.065 nan 8.270 nan 0.000 0.583 23 P HA -0.078 nan 4.420 nan 0.000 0.259 23 P C -0.181 177.240 177.300 0.201 0.000 1.155 23 P CA 0.401 63.559 63.100 0.096 0.000 0.759 23 P CB 0.256 31.991 31.700 0.059 0.000 0.753 24 R N 4.185 124.816 120.500 0.218 0.000 4.576 24 R HA 0.042 4.382 4.340 -0.000 0.000 0.185 24 R C 0.332 176.687 176.300 0.093 0.000 1.837 24 R CA -0.021 56.240 56.100 0.267 0.000 1.520 24 R CB -0.815 29.550 30.300 0.108 0.000 1.403 24 R HN 0.434 nan 8.270 nan 0.000 0.831 25 K N -0.773 119.717 120.400 0.151 0.000 0.937 25 K HA -0.311 4.009 4.320 -0.000 0.000 0.807 25 K C -1.401 175.221 176.600 0.038 0.000 2.012 25 K CA 1.487 57.817 56.287 0.072 0.000 1.378 25 K CB -0.421 32.077 32.500 -0.004 0.000 2.580 25 K HN 0.469 nan 8.250 nan 0.000 0.292 26 K N 0.000 120.413 120.400 0.022 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000