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 2xfz_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 0.000 174.802 174.900 -0.163 0.000 0.946 2 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 3 K N -0.444 119.809 120.400 -0.245 0.000 2.678 3 K HA -0.030 4.290 4.320 0.000 0.000 0.195 3 K C 1.649 177.956 176.600 -0.489 0.000 1.034 3 K CA 1.166 57.221 56.287 -0.387 0.000 0.946 3 K CB -0.038 32.009 32.500 -0.755 0.000 0.785 3 K HN 0.548 nan 8.250 nan 0.000 0.492 4 G N 0.117 108.740 108.800 -0.296 0.000 2.709 4 G HA2 -0.097 3.863 3.960 0.000 0.000 0.197 4 G HA3 -0.097 3.863 3.960 0.000 0.000 0.197 4 G C -0.310 174.531 174.900 -0.098 0.000 1.111 4 G CA -0.372 44.598 45.100 -0.217 0.000 0.716 4 G HN 0.184 nan 8.290 nan 0.000 0.754 5 D N 1.021 121.359 120.400 -0.102 0.000 2.451 5 D HA 0.081 4.721 4.640 0.000 0.000 0.254 5 D C 1.316 177.568 176.300 -0.080 0.000 1.204 5 D CA 0.027 53.973 54.000 -0.090 0.000 0.896 5 D CB 0.528 41.269 40.800 -0.099 0.000 1.136 5 D HN 0.094 nan 8.370 nan 0.000 0.499 6 R N 3.104 123.557 120.500 -0.078 0.000 2.343 6 R HA 0.055 4.395 4.340 0.000 0.000 0.202 6 R C 0.498 176.705 176.300 -0.154 0.000 1.023 6 R CA 0.432 56.490 56.100 -0.071 0.000 1.084 6 R CB 0.230 30.503 30.300 -0.045 0.000 0.956 6 R HN 0.305 nan 8.270 nan 0.000 0.478 7 R N -0.136 120.218 120.500 -0.244 0.000 2.661 7 R HA 0.082 4.422 4.340 0.000 0.000 0.429 7 R C -0.447 175.643 176.300 -0.350 0.000 1.044 7 R CA -0.051 55.725 56.100 -0.541 0.000 1.065 7 R CB 1.265 31.105 30.300 -0.767 0.000 1.377 7 R HN 0.088 nan 8.270 nan 0.000 0.600 8 T N -3.735 110.746 114.554 -0.121 0.000 2.864 8 T HA 0.352 4.702 4.350 0.000 0.000 0.289 8 T C 0.768 175.482 174.700 0.024 0.000 1.082 8 T CA -0.946 61.141 62.100 -0.023 0.000 1.009 8 T CB 2.526 71.370 68.868 -0.040 0.000 1.234 8 T HN -0.071 nan 8.240 nan 0.000 0.526 9 R N 0.555 121.073 120.500 0.031 0.000 2.082 9 R HA 0.127 4.467 4.340 0.000 0.000 0.228 9 R C 2.342 178.644 176.300 0.003 0.000 1.140 9 R CA 1.708 57.820 56.100 0.020 0.000 0.920 9 R CB -0.834 29.477 30.300 0.018 0.000 0.828 9 R HN 0.713 nan 8.270 nan 0.000 0.430 10 R N -0.345 120.161 120.500 0.011 0.000 2.328 10 R HA 0.007 4.347 4.340 0.000 0.000 0.207 10 R C 1.943 178.279 176.300 0.059 0.000 1.056 10 R CA 0.776 56.898 56.100 0.036 0.000 1.016 10 R CB -0.386 29.933 30.300 0.031 0.000 0.872 10 R HN 0.533 nan 8.270 nan 0.000 0.471 11 G N 0.634 109.447 108.800 0.021 0.000 2.422 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 11 G C 1.291 176.228 174.900 0.062 0.000 1.146 11 G CA 0.704 45.819 45.100 0.026 0.000 0.769 11 G HN 0.183 nan 8.290 nan 0.000 0.547 12 K N -0.300 120.106 120.400 0.010 0.000 2.284 12 K HA 0.354 4.674 4.320 0.000 0.000 0.198 12 K C 2.244 178.792 176.600 -0.087 0.000 1.048 12 K CA -0.087 56.171 56.287 -0.048 0.000 0.987 12 K CB -0.020 32.401 32.500 -0.131 0.000 0.800 12 K HN 0.339 nan 8.250 nan 0.000 0.486 13 I N -0.824 119.720 120.570 -0.043 0.000 2.060 13 I HA -0.261 3.909 4.170 0.000 0.000 0.233 13 I C 2.061 178.211 176.117 0.054 0.000 1.054 13 I CA 1.413 62.696 61.300 -0.030 0.000 1.318 13 I CB -0.460 37.550 38.000 0.016 0.000 1.054 13 I HN 0.246 nan 8.210 nan 0.000 0.395 14 W N 2.231 123.501 121.300 -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 2.284 59.611 57.345 -0.030 0.000 1.261 14 W CB -0.357 29.087 29.460 -0.027 0.000 1.157 14 W HN -0.033 nan 8.180 nan 0.000 0.473 15 R N 0.491 121.147 120.500 0.260 0.000 2.143 15 R HA -0.107 4.233 4.340 0.000 0.000 0.239 15 R C 1.623 177.847 176.300 -0.127 0.000 1.126 15 R CA 2.681 58.821 56.100 0.066 0.000 0.927 15 R CB -1.223 29.183 30.300 0.177 0.000 0.860 15 R HN 0.524 nan 8.270 nan 0.000 0.433 16 G N -1.307 107.459 108.800 -0.057 0.000 2.245 16 G HA2 -0.145 3.815 3.960 0.000 0.000 0.130 16 G HA3 -0.145 3.815 3.960 0.000 0.000 0.130 16 G C -0.203 174.730 174.900 0.055 0.000 1.040 16 G CA 0.189 45.270 45.100 -0.031 0.000 0.713 16 G HN 0.766 nan 8.290 nan 0.000 0.488 17 T N -2.535 112.048 114.554 0.049 0.000 2.883 17 T HA 0.785 5.135 4.350 0.000 0.000 0.296 17 T C -1.016 173.741 174.700 0.094 0.000 1.117 17 T CA -1.043 61.140 62.100 0.138 0.000 1.006 17 T CB 2.661 71.581 68.868 0.086 0.000 1.191 17 T HN 0.522 nan 8.240 nan 0.000 0.508 18 Y N -0.754 119.566 120.300 0.033 0.000 2.499 18 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 18 Y C 0.728 176.658 175.900 0.049 0.000 0.987 18 Y CA -0.112 58.013 58.100 0.040 0.000 1.044 18 Y CB 2.674 41.151 38.460 0.028 0.000 1.245 18 Y HN 1.351 nan 8.280 nan 0.000 0.461 19 G N 1.094 110.004 108.800 0.183 0.000 2.441 19 G HA2 0.185 4.145 3.960 0.000 0.000 0.294 19 G HA3 0.185 4.145 3.960 0.000 0.000 0.294 19 G C -0.174 174.805 174.900 0.132 0.000 1.393 19 G CA -0.654 44.534 45.100 0.147 0.000 0.796 19 G HN 0.551 nan 8.290 nan 0.000 0.494 20 K N -0.920 119.549 120.400 0.115 0.000 2.005 20 K HA -0.255 4.065 4.320 0.000 0.000 0.229 20 K C 1.585 178.180 176.600 -0.008 0.000 1.050 20 K CA 2.464 58.767 56.287 0.027 0.000 0.994 20 K CB -0.503 31.978 32.500 -0.031 0.000 0.736 20 K HN 0.448 nan 8.250 nan 0.000 0.448 21 Y N 0.303 120.610 120.300 0.013 0.000 2.663 21 Y HA -0.008 4.542 4.550 0.000 0.000 0.342 21 Y C 0.639 176.534 175.900 -0.009 0.000 1.224 21 Y CA 0.428 58.530 58.100 0.002 0.000 1.268 21 Y CB 0.013 38.472 38.460 -0.001 0.000 1.070 21 Y HN 0.100 nan 8.280 nan 0.000 0.491 22 R N 0.174 120.732 120.500 0.097 0.000 3.124 22 R HA 0.201 4.541 4.340 0.000 0.000 0.212 22 R C -3.334 173.008 176.300 0.070 0.000 1.677 22 R CA -2.020 54.102 56.100 0.037 0.000 1.186 22 R CB 0.233 30.508 30.300 -0.041 0.000 1.571 22 R HN -0.065 nan 8.270 nan 0.000 0.583 23 P HA -0.076 nan 4.420 nan 0.000 0.259 23 P C -0.179 177.242 177.300 0.202 0.000 1.155 23 P CA 0.400 63.558 63.100 0.097 0.000 0.759 23 P CB 0.253 31.988 31.700 0.059 0.000 0.753 24 R N 4.216 124.847 120.500 0.218 0.000 4.576 24 R HA 0.039 4.379 4.340 0.000 0.000 0.185 24 R C 0.344 176.699 176.300 0.091 0.000 1.837 24 R CA -0.009 56.250 56.100 0.265 0.000 1.520 24 R CB -0.819 29.544 30.300 0.105 0.000 1.403 24 R HN 0.435 nan 8.270 nan 0.000 0.831 25 K N -0.776 119.714 120.400 0.151 0.000 0.937 25 K HA -0.313 4.007 4.320 0.000 0.000 0.807 25 K C -1.392 175.230 176.600 0.038 0.000 2.012 25 K CA 1.502 57.832 56.287 0.072 0.000 1.378 25 K CB -0.425 32.073 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