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 1vd9_8_A DATA FIRST_RESID 1 DATA SEQUENCE ETREQRAIRL ARMSAYAARR LAN 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 T N -0.528 114.024 114.554 -0.003 0.000 2.715 2 T HA 0.013 4.362 4.350 -0.003 0.000 0.320 2 T C 0.910 175.608 174.700 -0.003 0.000 1.046 2 T CA -0.679 61.419 62.100 -0.003 0.000 0.983 2 T CB 1.201 70.068 68.868 -0.002 0.000 1.183 2 T HN -0.131 8.108 8.240 -0.003 0.000 0.522 3 R N -1.771 118.727 120.500 -0.003 0.000 2.119 3 R HA -0.181 4.156 4.340 -0.004 0.000 0.222 3 R C 2.239 178.537 176.300 -0.003 0.000 1.088 3 R CA 2.357 58.456 56.100 -0.003 0.000 0.984 3 R CB -0.038 30.261 30.300 -0.003 0.000 0.884 3 R HN 0.352 8.620 8.270 -0.002 0.000 0.447 4 E N 0.046 120.244 120.200 -0.002 0.000 2.150 4 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 4 E C 2.287 178.886 176.600 -0.002 0.000 0.985 4 E CA 2.623 59.023 56.400 -0.001 0.000 0.814 4 E CB -0.241 29.458 29.700 -0.001 0.000 0.752 4 E HN -0.395 7.964 8.360 -0.002 0.000 0.466 5 Q N -1.739 118.060 119.800 -0.002 0.000 2.170 5 Q HA -0.306 4.033 4.340 -0.002 0.000 0.203 5 Q C 2.303 178.301 176.000 -0.003 0.000 0.976 5 Q CA 3.170 58.971 55.803 -0.002 0.000 0.858 5 Q CB -0.055 28.681 28.738 -0.003 0.000 0.907 5 Q HN -0.646 7.606 8.270 -0.002 0.017 0.433 6 R N -1.220 119.278 120.500 -0.004 0.000 2.075 6 R HA -0.315 4.021 4.340 -0.006 0.000 0.232 6 R C 1.755 178.052 176.300 -0.004 0.000 1.126 6 R CA 3.297 59.394 56.100 -0.005 0.000 0.963 6 R CB -0.319 29.977 30.300 -0.006 0.000 0.858 6 R HN -0.443 7.702 8.270 -0.004 0.123 0.435 7 A N -1.309 121.510 122.820 -0.003 0.000 1.978 7 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 7 A C 2.297 179.881 177.584 0.000 0.000 1.170 7 A CA 2.998 55.034 52.037 -0.001 0.000 0.636 7 A CB -1.030 17.970 19.000 -0.000 0.000 0.810 7 A HN -0.475 7.590 8.150 -0.002 0.084 0.448 8 I N -1.770 118.800 120.570 -0.000 0.000 2.162 8 I HA -0.488 3.683 4.170 0.002 0.000 0.238 8 I C 1.664 177.782 176.117 0.001 0.000 1.076 8 I CA 3.478 64.779 61.300 0.001 0.000 1.353 8 I CB -0.428 37.572 38.000 0.000 0.000 1.063 8 I HN -1.020 7.057 8.210 -0.001 0.133 0.408 9 R N -0.369 120.131 120.500 -0.001 0.000 2.103 9 R HA -0.398 3.942 4.340 -0.001 0.000 0.242 9 R C 2.255 178.554 176.300 -0.002 0.000 1.142 9 R CA 3.492 59.590 56.100 -0.003 0.000 0.960 9 R CB 0.175 30.471 30.300 -0.006 0.000 0.858 9 R HN -0.693 7.576 8.270 -0.002 0.000 0.439 10 L N -6.334 114.887 121.223 -0.003 0.000 2.179 10 L HA -0.010 4.327 4.340 -0.006 0.000 0.208 10 L C 2.355 179.228 176.870 0.005 0.000 1.096 10 L CA 2.785 57.624 54.840 -0.002 0.000 0.779 10 L CB -1.093 40.963 42.059 -0.005 0.000 0.922 10 L HN -0.325 7.896 8.230 -0.004 0.007 0.443 11 A N 1.727 124.551 122.820 0.005 0.000 1.883 11 A HA -0.220 4.105 4.320 0.009 0.000 0.217 11 A C 1.359 178.951 177.584 0.012 0.000 1.186 11 A CA 2.492 54.534 52.037 0.008 0.000 0.624 11 A CB -0.415 18.589 19.000 0.006 0.000 0.822 11 A HN -0.354 7.581 8.150 0.003 0.217 0.444 12 R N -3.672 116.834 120.500 0.011 0.000 2.694 12 R HA 0.204 4.554 4.340 0.017 0.000 0.334 12 R C -0.534 175.778 176.300 0.019 0.000 1.143 12 R CA -1.750 54.358 56.100 0.015 0.000 1.073 12 R CB -0.534 29.772 30.300 0.011 0.000 1.366 12 R HN -0.554 7.721 8.270 0.008 0.000 0.577 13 M N 2.092 121.705 119.600 0.021 0.000 3.139 13 M HA -0.181 4.344 4.480 0.015 -0.036 0.266 13 M C -0.643 175.686 176.300 0.049 0.000 1.598 13 M CA 0.569 55.883 55.300 0.024 0.000 1.645 13 M CB -2.139 30.469 32.600 0.014 0.000 1.395 13 M HN -0.771 7.348 8.290 0.019 0.182 0.504 14 S N 6.257 121.984 115.700 0.045 0.000 2.562 14 S HA 0.017 4.525 4.470 0.063 0.000 0.256 14 S C 0.844 175.499 174.600 0.092 0.000 1.248 14 S CA 0.150 58.385 58.200 0.059 0.000 0.988 14 S CB 0.546 63.769 63.200 0.038 0.000 1.035 14 S HN -0.229 8.079 8.310 0.031 0.020 0.548 15 A N -2.724 120.149 122.820 0.089 0.000 2.816 15 A HA -0.310 4.062 4.320 0.086 0.000 0.270 15 A C -1.564 176.171 177.584 0.252 0.000 1.413 15 A CA 1.642 53.751 52.037 0.120 0.000 0.866 15 A CB -1.533 17.524 19.000 0.096 0.000 1.032 15 A HN 0.473 8.661 8.150 0.063 0.000 0.642 16 Y N -3.713 116.587 120.300 -0.000 0.000 2.900 16 Y HA -0.164 4.386 4.550 -0.000 0.000 0.322 16 Y C -1.559 174.341 175.900 -0.000 0.000 1.569 16 Y CA 0.156 58.256 58.100 -0.000 0.000 1.099 16 Y CB 1.057 39.517 38.460 -0.000 0.000 2.671 16 Y HN -0.800 7.524 8.280 0.155 0.049 0.375 17 A N -1.015 121.863 122.820 0.097 0.000 6.356 17 A HA -0.311 4.058 4.320 0.082 0.000 0.233 17 A C -1.003 176.545 177.584 -0.059 0.000 2.292 17 A CA 0.882 52.944 52.037 0.043 0.000 0.696 17 A CB -0.561 18.480 19.000 0.067 0.000 0.916 17 A HN 0.219 8.511 8.150 0.237 0.000 0.356 18 A N -1.179 121.624 122.820 -0.028 0.000 2.640 18 A HA 0.080 4.359 4.320 -0.068 0.000 0.282 18 A C 0.278 177.845 177.584 -0.030 0.000 1.357 18 A CA 0.294 52.307 52.037 -0.041 0.000 0.946 18 A CB -0.380 18.605 19.000 -0.025 0.000 1.065 18 A HN 0.154 8.303 8.150 -0.002 0.000 0.541 19 R N -1.502 118.983 120.500 -0.025 0.000 2.123 19 R HA 0.068 4.401 4.340 -0.012 0.000 0.209 19 R C 0.224 176.511 176.300 -0.022 0.000 1.078 19 R CA 0.440 56.531 56.100 -0.015 0.000 1.028 19 R CB 1.432 31.732 30.300 0.000 0.000 0.939 19 R HN -0.133 8.021 8.270 -0.027 0.100 0.463 20 R N -0.336 120.143 120.500 -0.034 0.000 3.190 20 R HA 0.117 4.435 4.340 -0.037 0.000 0.244 20 R C -1.958 174.304 176.300 -0.064 0.000 1.788 20 R CA 0.235 56.312 56.100 -0.037 0.000 1.160 20 R CB 1.108 31.398 30.300 -0.016 0.000 1.494 20 R HN -0.105 8.141 8.270 -0.041 0.000 0.499 21 L N 2.298 123.465 121.223 -0.093 0.000 2.493 21 L HA 0.202 4.472 4.340 -0.117 0.000 0.265 21 L C -0.819 175.986 176.870 -0.109 0.000 0.954 21 L CA 0.366 55.121 54.840 -0.141 0.000 0.844 21 L CB 1.849 43.737 42.059 -0.285 0.000 1.302 21 L HN -0.050 8.132 8.230 -0.081 0.000 0.405 22 A N 3.516 126.285 122.820 -0.084 0.000 1.726 22 A HA -0.232 4.061 4.320 -0.045 0.000 0.224 22 A C -0.621 176.937 177.584 -0.044 0.000 1.317 22 A CA -0.010 51.991 52.037 -0.059 0.000 0.685 22 A CB -0.603 18.357 19.000 -0.067 0.000 1.175 22 A HN 0.393 8.496 8.150 -0.079 0.000 0.230 23 N N 0.000 118.681 118.700 -0.031 0.000 1.763 23 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 23 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 23 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 23 N HN 0.000 8.363 8.380 -0.028 0.000 0.667