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 1f8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcRPDEFQc SDGNcIHGSR QcDREYDcKD MSDEVGcVN 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 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N -0.051 114.490 114.554 -0.021 0.000 2.810 2 T HA 0.212 4.539 4.350 -0.038 0.000 0.277 2 T C 0.778 175.465 174.700 -0.022 0.000 0.973 2 T CA -1.119 60.964 62.100 -0.028 0.000 0.949 2 T CB 1.087 69.940 68.868 -0.026 0.000 1.075 2 T HN -0.404 7.826 8.240 -0.017 0.000 0.537 3 c N 0.633 119.217 118.600 -0.027 0.000 2.396 3 c HA 0.023 4.591 4.570 -0.003 0.000 0.359 3 c C 0.096 174.188 174.090 0.004 0.000 1.307 3 c CA -0.910 55.412 56.329 -0.012 0.000 2.392 3 c CB 0.729 43.223 42.510 -0.026 0.000 2.245 3 c HN 0.297 8.502 8.230 -0.041 0.000 0.615 4 R N 0.927 121.441 120.500 0.024 0.000 2.707 4 R HA 0.161 4.517 4.340 0.027 0.000 0.270 4 R C 0.303 176.621 176.300 0.029 0.000 1.083 4 R CA -0.619 55.502 56.100 0.036 0.000 1.182 4 R CB -0.372 29.969 30.300 0.067 0.000 1.084 4 R HN -0.199 8.379 8.270 0.035 -0.287 0.528 5 P HA -0.053 4.376 4.420 0.016 0.000 0.221 5 P C -0.680 176.630 177.300 0.017 0.000 1.150 5 P CA 1.574 64.686 63.100 0.021 0.000 0.800 5 P CB 0.071 31.783 31.700 0.020 0.000 0.787 6 D N -6.196 114.219 120.400 0.025 0.000 2.348 6 D HA -0.028 4.590 4.640 -0.037 0.000 0.211 6 D C -0.321 175.904 176.300 -0.126 0.000 0.998 6 D CA 0.092 54.081 54.000 -0.019 0.000 0.873 6 D CB -0.455 40.405 40.800 0.101 0.000 0.925 6 D HN 0.336 8.687 8.370 0.048 0.047 0.524 7 E N -0.695 119.497 120.200 -0.013 0.000 2.312 7 E HA -0.037 4.363 4.350 -0.046 -0.078 0.259 7 E C -1.138 175.516 176.600 0.090 0.000 1.122 7 E CA -0.202 56.210 56.400 0.019 0.000 0.922 7 E CB 1.716 31.455 29.700 0.065 0.000 1.109 7 E HN -0.857 7.324 8.360 0.028 0.195 0.442 8 F N 1.375 121.290 119.950 -0.059 0.000 2.532 8 F HA 0.296 4.798 4.527 -0.042 0.000 0.321 8 F C -2.112 173.674 175.800 -0.023 0.000 1.089 8 F CA -1.366 56.608 58.000 -0.043 0.000 0.926 8 F CB 4.027 42.998 39.000 -0.047 0.000 1.168 8 F HN 0.746 9.147 8.300 0.168 0.000 0.459 9 Q N 6.144 125.415 119.800 -0.882 0.000 2.312 9 Q HA 0.357 4.622 4.340 -0.349 -0.134 0.263 9 Q C -1.051 174.465 176.000 -0.807 0.000 0.995 9 Q CA -1.386 54.039 55.803 -0.629 0.000 0.853 9 Q CB 3.007 31.511 28.738 -0.389 0.000 1.300 9 Q HN 0.057 7.619 8.270 -1.180 0.000 0.448 10 c N 5.310 123.684 118.600 -0.377 0.000 2.641 10 c HA 0.139 4.606 4.570 -0.173 0.000 0.318 10 c C 0.972 174.968 174.090 -0.156 0.000 1.490 10 c CA -0.509 55.700 56.329 -0.201 0.000 2.260 10 c CB 1.100 43.555 42.510 -0.092 0.000 2.103 10 c HN 0.333 8.409 8.230 -0.257 0.000 0.641 11 S N -1.349 114.306 115.700 -0.074 0.000 2.458 11 S HA -0.077 4.355 4.470 -0.064 0.000 0.223 11 S C -0.092 174.485 174.600 -0.040 0.000 1.019 11 S CA 1.943 60.115 58.200 -0.047 0.000 0.937 11 S CB -0.150 63.044 63.200 -0.009 0.000 0.788 11 S HN 0.301 8.587 8.310 -0.040 0.000 0.511 12 D N -2.130 118.248 120.400 -0.037 0.000 2.319 12 D HA 0.025 4.652 4.640 -0.022 0.000 0.230 12 D C -0.070 176.204 176.300 -0.042 0.000 1.094 12 D CA -0.484 53.498 54.000 -0.031 0.000 0.856 12 D CB -0.619 40.167 40.800 -0.023 0.000 0.915 12 D HN -0.161 8.186 8.370 -0.038 0.000 0.517 13 G N -0.927 107.838 108.800 -0.059 0.000 2.212 13 G HA2 -0.503 3.411 3.960 -0.076 0.000 0.266 13 G HA3 -0.503 3.427 3.960 -0.049 0.000 0.266 13 G C -0.183 174.677 174.900 -0.066 0.000 0.978 13 G CA 0.286 45.347 45.100 -0.063 0.000 0.632 13 G HN -0.096 8.039 8.290 -0.068 0.114 0.537 14 N N 0.297 118.959 118.700 -0.064 0.000 2.381 14 N HA -0.014 4.698 4.740 -0.046 0.000 0.254 14 N C -1.829 173.639 175.510 -0.069 0.000 1.264 14 N CA 0.394 53.410 53.050 -0.056 0.000 0.942 14 N CB 1.772 40.227 38.487 -0.052 0.000 1.190 14 N HN -0.631 7.845 8.380 -0.062 -0.133 0.495 15 c N -1.336 117.238 118.600 -0.043 0.000 2.712 15 c HA 0.949 5.625 4.570 -0.064 -0.145 0.308 15 c C -0.335 173.769 174.090 0.024 0.000 1.201 15 c CA -1.472 54.840 56.329 -0.029 0.000 1.554 15 c CB 2.251 44.748 42.510 -0.023 0.000 2.117 15 c HN 0.160 8.372 8.230 -0.031 0.000 0.480 16 I N -3.597 117.018 120.570 0.076 0.000 3.042 16 I HA 0.452 4.677 4.170 0.093 0.000 0.310 16 I C -2.279 173.938 176.117 0.167 0.000 1.117 16 I CA -2.316 59.055 61.300 0.118 0.000 1.003 16 I CB 3.638 41.719 38.000 0.135 0.000 1.228 16 I HN 0.924 9.186 8.210 0.087 0.000 0.443 17 H N 1.484 120.593 119.070 0.065 0.000 2.679 17 H HA 0.113 4.706 4.556 0.060 0.000 0.369 17 H C 1.858 177.230 175.328 0.073 0.000 1.178 17 H CA 1.675 57.758 56.048 0.060 0.000 1.419 17 H CB 1.219 31.001 29.762 0.033 0.000 1.458 17 H HN 0.351 8.762 8.280 0.219 0.000 0.605 18 G N 2.940 111.397 108.800 -0.572 0.000 2.479 18 G HA2 -0.289 3.579 3.960 -0.154 0.000 0.220 18 G HA3 -0.289 3.497 3.960 -0.394 -0.062 0.220 18 G C 0.480 175.277 174.900 -0.171 0.000 1.115 18 G CA 2.007 46.913 45.100 -0.322 0.000 0.757 18 G HN 0.206 7.770 8.290 -1.211 0.000 0.560 19 S N -3.007 112.668 115.700 -0.041 0.000 2.528 19 S HA -0.026 4.452 4.470 0.014 0.000 0.219 19 S C 0.905 175.544 174.600 0.066 0.000 0.985 19 S CA 0.602 58.850 58.200 0.080 0.000 0.914 19 S CB 0.071 63.405 63.200 0.224 0.000 0.776 19 S HN -0.208 8.035 8.310 -0.033 0.048 0.526 20 R N -1.134 119.414 120.500 0.081 0.000 2.297 20 R HA 0.099 4.508 4.340 0.059 -0.034 0.197 20 R C -0.496 175.821 176.300 0.029 0.000 0.943 20 R CA -0.206 55.934 56.100 0.066 0.000 1.038 20 R CB 0.723 31.082 30.300 0.099 0.000 0.957 20 R HN -0.345 7.805 8.270 0.104 0.182 0.484 21 Q N -0.330 119.455 119.800 -0.024 0.000 2.243 21 Q HA 0.008 4.606 4.340 -0.053 -0.290 0.252 21 Q C -1.034 174.900 176.000 -0.110 0.000 0.909 21 Q CA 0.202 55.937 55.803 -0.112 0.000 0.922 21 Q CB 1.057 29.591 28.738 -0.338 0.000 1.215 21 Q HN -0.656 7.528 8.270 -0.034 0.066 0.427 22 c N 1.986 120.532 118.600 -0.089 0.000 4.234 22 c HA -0.181 4.478 4.570 -0.046 -0.117 0.308 22 c C -1.030 173.043 174.090 -0.029 0.000 1.286 22 c CA -0.714 55.577 56.329 -0.063 0.000 2.102 22 c CB -3.145 39.308 42.510 -0.094 0.000 1.311 22 c HN 0.202 8.571 8.230 -0.075 -0.184 0.689 23 D N -2.044 118.353 120.400 -0.005 0.000 2.475 23 D HA 0.034 4.676 4.640 0.003 0.000 0.306 23 D C -0.980 175.335 176.300 0.025 0.000 1.304 23 D CA -0.693 53.312 54.000 0.008 0.000 0.862 23 D CB 0.641 41.449 40.800 0.013 0.000 1.306 23 D HN -0.529 8.312 8.370 0.003 -0.469 0.494 24 R N -2.966 117.555 120.500 0.035 0.000 3.627 24 R HA -0.384 4.093 4.340 0.074 -0.092 0.281 24 R C 0.260 176.613 176.300 0.089 0.000 1.140 24 R CA 1.585 57.721 56.100 0.059 0.000 0.761 24 R CB -2.685 27.637 30.300 0.037 0.000 1.181 24 R HN -0.134 8.534 8.270 0.025 -0.382 0.472 25 E N -2.094 118.157 120.200 0.085 0.000 2.304 25 E HA -0.037 4.374 4.350 0.101 0.000 0.212 25 E C -1.423 175.254 176.600 0.128 0.000 1.185 25 E CA -1.745 54.712 56.400 0.094 0.000 1.326 25 E CB -0.499 29.235 29.700 0.057 0.000 1.283 25 E HN -0.855 7.729 8.360 0.065 -0.185 0.440 26 Y N 0.549 120.863 120.300 0.022 0.000 3.075 26 Y HA -0.415 4.270 4.550 0.033 -0.115 0.240 26 Y C -0.747 175.171 175.900 0.031 0.000 1.018 26 Y CA 0.272 58.388 58.100 0.027 0.000 0.781 26 Y CB -1.684 36.788 38.460 0.020 0.000 1.070 26 Y HN -0.207 8.035 8.280 0.225 0.174 0.373 27 D N 0.533 120.843 120.400 -0.150 0.000 2.097 27 D HA -0.179 4.375 4.640 -0.144 0.000 0.197 27 D C -0.391 175.722 176.300 -0.311 0.000 0.984 27 D CA 3.160 57.055 54.000 -0.176 0.000 0.826 27 D CB 0.459 41.230 40.800 -0.049 0.000 0.973 27 D HN -0.443 8.273 8.370 -0.038 -0.368 0.460 28 c N -0.586 117.827 118.600 -0.312 0.000 2.463 28 c HA 0.034 4.472 4.570 -0.221 0.000 0.380 28 c C 1.455 175.245 174.090 -0.500 0.000 1.264 28 c CA 0.031 56.192 56.329 -0.280 0.000 2.161 28 c CB 1.588 44.035 42.510 -0.106 0.000 2.515 28 c HN -0.391 7.997 8.230 -0.214 -0.286 0.565 29 K N 4.791 125.013 120.400 -0.297 0.000 2.209 29 K HA -0.263 3.919 4.320 -0.230 0.000 0.204 29 K C 0.352 177.035 176.600 0.138 0.000 1.048 29 K CA 2.219 58.437 56.287 -0.115 0.000 0.940 29 K CB -0.284 32.211 32.500 -0.009 0.000 0.729 29 K HN 0.425 8.559 8.250 -0.194 0.000 0.451 30 D N -3.256 117.183 120.400 0.066 0.000 2.339 30 D HA -0.017 4.701 4.640 0.131 0.000 0.217 30 D C -0.515 175.888 176.300 0.172 0.000 1.050 30 D CA -0.259 53.811 54.000 0.116 0.000 0.856 30 D CB 0.583 41.414 40.800 0.052 0.000 0.922 30 D HN -0.443 7.869 8.370 -0.021 0.046 0.518 31 M N -2.897 116.845 119.600 0.237 0.000 2.811 31 M HA -0.533 4.336 4.480 0.359 -0.174 0.183 31 M C 0.103 176.506 176.300 0.170 0.000 0.618 31 M CA 1.356 56.840 55.300 0.307 0.000 0.633 31 M CB -1.244 31.555 32.600 0.333 0.000 2.305 31 M HN -0.329 7.830 8.290 0.139 0.214 0.472 32 S N -0.948 114.825 115.700 0.121 0.000 2.555 32 S HA -0.262 4.289 4.470 0.134 0.000 0.230 32 S C 0.661 175.396 174.600 0.226 0.000 0.978 32 S CA 1.985 60.263 58.200 0.129 0.000 0.934 32 S CB -0.415 62.823 63.200 0.063 0.000 0.766 32 S HN 0.279 8.571 8.310 0.090 0.072 0.533 33 D N -3.469 117.049 120.400 0.197 0.000 2.349 33 D HA -0.120 4.846 4.640 0.543 0.000 0.215 33 D C -0.816 175.589 176.300 0.175 0.000 1.016 33 D CA 1.421 55.591 54.000 0.284 0.000 0.870 33 D CB -0.087 40.804 40.800 0.150 0.000 0.917 33 D HN 0.292 8.669 8.370 0.127 0.069 0.524 34 E N -2.006 118.278 120.200 0.140 0.000 2.685 34 E HA 0.250 4.614 4.350 0.022 0.000 0.208 34 E C -0.897 175.740 176.600 0.062 0.000 0.996 34 E CA -1.383 55.062 56.400 0.075 0.000 1.054 34 E CB 0.193 29.957 29.700 0.107 0.000 1.075 34 E HN -0.462 7.804 8.360 0.160 0.190 0.460 35 V N -2.004 117.967 119.914 0.094 0.000 3.158 35 V HA 0.103 4.255 4.120 0.053 0.000 0.311 35 V C -0.280 175.869 176.094 0.091 0.000 1.181 35 V CA -1.391 60.964 62.300 0.092 0.000 1.054 35 V CB 3.294 35.191 31.823 0.124 0.000 1.085 35 V HN -0.902 7.298 8.190 0.157 0.084 0.446 36 G N 1.040 109.892 108.800 0.086 0.000 2.186 36 G HA2 -0.275 3.728 3.960 0.072 0.000 0.266 36 G HA3 -0.275 3.801 3.960 0.193 0.000 0.266 36 G C -0.654 174.235 174.900 -0.018 0.000 0.982 36 G CA 1.554 46.706 45.100 0.086 0.000 0.670 36 G HN 0.180 8.549 8.290 0.073 -0.035 0.533 37 c N -1.636 116.917 118.600 -0.078 0.000 2.496 37 c HA -0.207 4.244 4.570 -0.199 0.000 0.281 37 c C -0.078 173.972 174.090 -0.067 0.000 1.250 37 c CA 1.366 57.620 56.329 -0.125 0.000 1.717 37 c CB 0.051 42.486 42.510 -0.125 0.000 2.082 37 c HN -0.297 7.840 8.230 -0.051 0.062 0.472 38 V N -0.308 119.583 119.914 -0.039 0.000 2.711 38 V HA 0.089 4.195 4.120 -0.023 0.000 0.335 38 V C -1.967 174.121 176.094 -0.009 0.000 1.235 38 V CA -0.482 61.804 62.300 -0.023 0.000 1.250 38 V CB -0.393 31.415 31.823 -0.024 0.000 1.469 38 V HN -0.094 8.075 8.190 -0.035 0.000 0.646 39 N N 0.000 118.699 118.700 -0.002 0.000 1.763 39 N HA 0.000 4.745 4.740 0.008 0.000 0.220 39 N CA 0.000 53.056 53.050 0.009 0.000 0.885 39 N CB 0.000 38.500 38.487 0.022 0.000 1.341 39 N HN 0.000 8.309 8.380 -0.005 0.068 0.667