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 3e8e_1_G DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.146 62.100 0.076 0.000 1.349 5 T CB 0.000 68.926 68.868 0.097 0.000 0.612 6 T N 0.593 115.204 114.554 0.095 0.000 2.915 6 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 6 T C 1.286 176.068 174.700 0.138 0.000 1.071 6 T CA 1.510 63.665 62.100 0.092 0.000 1.132 6 T CB -0.553 68.349 68.868 0.058 0.000 0.878 6 T HN 0.627 nan 8.240 nan 0.000 0.479 7 Y N 1.860 122.198 120.300 0.063 0.000 2.200 7 Y HA 0.022 4.572 4.550 -0.000 0.000 0.290 7 Y C 2.524 178.510 175.900 0.144 0.000 1.137 7 Y CA 0.944 59.108 58.100 0.107 0.000 1.163 7 Y CB -0.445 38.055 38.460 0.067 0.000 0.988 7 Y HN 0.192 nan 8.280 nan 0.000 0.518 8 A N -0.238 122.718 122.820 0.226 0.000 1.930 8 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 8 A C 1.907 179.521 177.584 0.050 0.000 1.175 8 A CA 1.771 53.888 52.037 0.133 0.000 0.627 8 A CB -0.671 18.401 19.000 0.121 0.000 0.815 8 A HN 0.484 nan 8.150 nan 0.000 0.443 9 D N -1.000 119.439 120.400 0.064 0.000 2.144 9 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 9 D C 1.570 177.894 176.300 0.040 0.000 0.984 9 D CA 1.113 55.139 54.000 0.043 0.000 0.834 9 D CB -0.365 40.468 40.800 0.055 0.000 0.955 9 D HN 0.456 nan 8.370 nan 0.000 0.465 10 F N 1.639 121.516 119.950 -0.122 0.000 2.134 10 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 10 F C 2.061 177.747 175.800 -0.190 0.000 1.097 10 F CA 0.892 58.788 58.000 -0.173 0.000 1.264 10 F CB -0.137 38.704 39.000 -0.264 0.000 1.001 10 F HN -0.160 nan 8.300 nan 0.000 0.479 11 I N 0.507 120.895 120.570 -0.304 0.000 2.493 11 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 11 I C 2.578 178.561 176.117 -0.222 0.000 1.160 11 I CA 1.327 62.431 61.300 -0.326 0.000 1.445 11 I CB -2.044 35.855 38.000 -0.168 0.000 1.086 11 I HN 0.249 nan 8.210 nan 0.000 0.433 12 A N 0.655 123.391 122.820 -0.141 0.000 1.970 12 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 12 A C 1.685 179.201 177.584 -0.112 0.000 1.170 12 A CA 0.808 52.788 52.037 -0.094 0.000 0.645 12 A CB -0.509 18.465 19.000 -0.044 0.000 0.816 12 A HN 0.519 nan 8.150 nan 0.000 0.447 13 S N -0.991 114.623 115.700 -0.144 0.000 2.596 13 S HA 0.383 4.853 4.470 -0.000 0.000 0.260 13 S C 1.098 175.590 174.600 -0.180 0.000 1.336 13 S CA 0.039 58.159 58.200 -0.134 0.000 0.993 13 S CB 1.008 64.143 63.200 -0.109 0.000 0.923 13 S HN 0.618 nan 8.310 nan 0.000 0.567 14 G N -0.365 108.355 108.800 -0.133 0.000 3.181 14 G HA2 0.145 4.105 3.960 -0.000 0.000 0.219 14 G HA3 0.145 4.105 3.960 -0.000 0.000 0.219 14 G C 0.792 175.602 174.900 -0.149 0.000 1.182 14 G CA -0.514 44.510 45.100 -0.127 0.000 0.791 14 G HN 0.673 nan 8.290 nan 0.000 0.537 15 R N 0.423 120.799 120.500 -0.207 0.000 2.700 15 R HA 0.095 4.434 4.340 -0.000 0.000 0.377 15 R C 1.679 177.823 176.300 -0.259 0.000 1.130 15 R CA 0.468 56.471 56.100 -0.160 0.000 1.055 15 R CB 0.310 30.577 30.300 -0.055 0.000 1.387 15 R HN 0.339 nan 8.270 nan 0.000 0.580 16 T N -3.463 110.842 114.554 -0.415 0.000 3.067 16 T HA 0.080 4.429 4.350 -0.000 0.000 0.257 16 T C 1.142 175.769 174.700 -0.122 0.000 1.105 16 T CA 0.199 62.040 62.100 -0.432 0.000 1.104 16 T CB 0.444 68.989 68.868 -0.538 0.000 0.925 16 T HN 0.180 nan 8.240 nan 0.000 0.498 17 G N 0.756 109.497 108.800 -0.098 0.000 2.588 17 G HA2 0.446 4.406 3.960 -0.000 0.000 0.281 17 G HA3 0.446 4.406 3.960 -0.000 0.000 0.281 17 G C -0.505 174.389 174.900 -0.010 0.000 1.236 17 G CA -1.179 43.896 45.100 -0.042 0.000 0.969 17 G HN 0.511 nan 8.290 nan 0.000 0.504 18 R N -0.183 120.316 120.500 -0.002 0.000 2.504 18 R HA 0.063 4.403 4.340 -0.000 0.000 0.291 18 R C -0.079 176.221 176.300 -0.001 0.000 0.974 18 R CA 0.356 56.460 56.100 0.007 0.000 1.077 18 R CB 0.187 30.492 30.300 0.008 0.000 0.926 18 R HN 0.397 nan 8.270 nan 0.000 0.407 19 R N 3.328 123.829 120.500 0.003 0.000 2.294 19 R HA 0.193 4.533 4.340 -0.000 0.000 0.319 19 R C -0.582 175.703 176.300 -0.025 0.000 0.984 19 R CA -0.784 55.310 56.100 -0.010 0.000 0.861 19 R CB 1.031 31.332 30.300 0.001 0.000 1.104 19 R HN 0.573 nan 8.270 nan 0.000 0.451 20 N N 1.127 119.797 118.700 -0.050 0.000 2.530 20 N HA 0.207 4.946 4.740 -0.000 0.000 0.277 20 N C -0.242 175.173 175.510 -0.159 0.000 1.168 20 N CA -0.059 52.932 53.050 -0.099 0.000 0.979 20 N CB 1.125 39.538 38.487 -0.124 0.000 1.141 20 N HN 0.652 nan 8.380 nan 0.000 0.459 21 A N 1.365 124.058 122.820 -0.210 0.000 2.429 21 A HA 0.105 4.425 4.320 -0.000 0.000 0.242 21 A C 1.449 178.796 177.584 -0.396 0.000 1.088 21 A CA -0.141 51.759 52.037 -0.230 0.000 0.784 21 A CB -0.183 18.733 19.000 -0.140 0.000 1.038 21 A HN 0.771 nan 8.150 nan 0.000 0.501 22 I N 0.317 120.755 120.570 -0.221 0.000 2.454 22 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 22 I C 1.179 177.199 176.117 -0.162 0.000 1.156 22 I CA 1.351 62.551 61.300 -0.167 0.000 1.433 22 I CB -0.643 37.321 38.000 -0.059 0.000 1.082 22 I HN 0.825 nan 8.210 nan 0.000 0.432 23 H N -0.329 118.742 119.070 0.002 0.000 1.452 23 H HA -0.214 4.342 4.556 0.000 0.000 0.090 23 H C 0.461 175.790 175.328 0.002 0.000 0.628 23 H CA 0.363 56.412 56.048 0.002 0.000 1.901 23 H CB -2.167 27.596 29.762 0.001 0.000 2.257 23 H HN 0.469 nan 8.280 nan 0.000 0.961 24 D N 0.000 120.494 120.400 0.156 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 24 D CA 0.000 54.045 54.000 0.074 0.000 0.000 24 D CB 0.000 40.831 40.800 0.051 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000