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 1d1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcRYLFGGcK TTSDccKHLG cKFRDKYcAW DFTFS 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 4.354 4.350 0.007 0.000 0.291 1 E C 0.000 176.610 176.600 0.016 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 c N 3.896 122.510 118.600 0.024 0.000 2.625 2 c HA -0.188 4.349 4.570 0.036 0.054 0.398 2 c C 0.096 174.228 174.090 0.070 0.000 1.405 2 c CA -0.555 55.801 56.329 0.046 0.000 1.398 2 c CB -1.038 41.508 42.510 0.059 0.000 2.318 2 c HN 0.464 8.706 8.230 0.019 0.000 0.623 3 R N 8.670 129.200 120.500 0.051 0.000 2.325 3 R HA 0.094 4.474 4.340 0.067 0.000 0.323 3 R C 0.168 176.509 176.300 0.069 0.000 1.177 3 R CA -2.825 53.304 56.100 0.049 0.000 1.018 3 R CB -1.592 28.709 30.300 0.001 0.000 1.070 3 R HN -0.059 8.229 8.270 0.030 0.000 0.495 4 Y N 6.224 126.503 120.300 -0.035 0.000 2.156 4 Y HA -0.363 4.165 4.550 -0.036 0.000 0.403 4 Y C -0.103 175.687 175.900 -0.183 0.000 1.239 4 Y CA 0.828 58.893 58.100 -0.059 0.000 1.824 4 Y CB 0.897 39.359 38.460 0.004 0.000 1.526 4 Y HN -0.428 7.994 8.280 0.237 0.000 0.750 5 L N 0.538 121.305 121.223 -0.759 0.000 2.615 5 L HA -0.313 3.663 4.340 -0.913 -0.184 0.271 5 L C -0.183 176.579 176.870 -0.180 0.000 1.183 5 L CA 1.387 55.769 54.840 -0.763 0.000 0.933 5 L CB -0.425 41.025 42.059 -1.014 0.000 1.199 5 L HN -0.047 7.237 8.230 -1.576 0.000 0.487 6 F N 2.520 122.235 119.950 -0.391 0.000 2.667 6 F HA -0.328 4.206 4.527 0.012 0.000 0.283 6 F C -1.752 174.051 175.800 0.006 0.000 0.718 6 F CA 1.074 59.016 58.000 -0.096 0.000 1.580 6 F CB -0.404 38.581 39.000 -0.025 0.000 1.831 6 F HN 0.473 8.514 8.300 -0.433 0.000 0.364 7 G N -1.259 107.495 108.800 -0.077 0.000 2.335 7 G HA2 0.157 4.093 3.960 -0.040 0.000 0.316 7 G HA3 0.157 4.113 3.960 -0.007 0.000 0.316 7 G C -0.710 174.142 174.900 -0.080 0.000 1.129 7 G CA -0.804 44.264 45.100 -0.054 0.000 0.899 7 G HN -0.673 7.539 8.290 -0.130 0.000 0.448 8 G N 1.454 110.196 108.800 -0.097 0.000 2.192 8 G HA2 -0.191 3.714 3.960 -0.092 0.000 0.258 8 G HA3 -0.191 3.721 3.960 -0.080 0.000 0.258 8 G C -0.991 173.887 174.900 -0.037 0.000 1.185 8 G CA 0.287 45.340 45.100 -0.078 0.000 0.976 8 G HN 0.181 8.409 8.290 -0.104 0.000 0.446 9 c N 3.366 121.954 118.600 -0.021 0.000 2.455 9 c HA 0.338 4.902 4.570 -0.009 0.000 0.320 9 c C -0.180 173.911 174.090 0.002 0.000 1.226 9 c CA -2.640 53.685 56.329 -0.007 0.000 1.569 9 c CB 2.787 45.296 42.510 -0.002 0.000 2.200 9 c HN 0.274 8.495 8.230 -0.016 0.000 0.491 10 K N 0.989 121.390 120.400 0.001 0.000 2.366 10 K HA -0.066 4.257 4.320 0.005 0.000 0.198 10 K C -0.150 176.458 176.600 0.015 0.000 1.044 10 K CA 1.576 57.867 56.287 0.005 0.000 0.973 10 K CB 0.364 32.864 32.500 0.000 0.000 0.767 10 K HN 0.417 8.841 8.250 -0.002 -0.175 0.475 11 T N -5.140 109.422 114.554 0.013 0.000 2.661 11 T HA 0.074 4.441 4.350 0.029 0.000 0.305 11 T C 0.082 174.790 174.700 0.013 0.000 1.441 11 T CA -1.383 60.726 62.100 0.016 0.000 0.999 11 T CB 0.765 69.635 68.868 0.003 0.000 1.650 11 T HN -0.807 7.397 8.240 0.008 0.042 0.489 12 T N 2.612 117.171 114.554 0.008 0.000 2.951 12 T HA -0.192 4.260 4.350 0.010 -0.096 0.268 12 T C 1.251 175.945 174.700 -0.010 0.000 1.073 12 T CA 3.438 65.539 62.100 0.003 0.000 1.134 12 T CB -0.239 68.629 68.868 0.000 0.000 0.884 12 T HN 0.290 8.532 8.240 0.004 0.000 0.479 13 S N -0.994 114.698 115.700 -0.013 0.000 2.701 13 S HA 0.010 4.465 4.470 -0.025 0.000 0.220 13 S C -0.381 174.210 174.600 -0.014 0.000 0.954 13 S CA 1.587 59.776 58.200 -0.018 0.000 0.936 13 S CB -0.709 62.480 63.200 -0.018 0.000 0.777 13 S HN 0.066 8.345 8.310 -0.010 0.024 0.518 14 D N 1.572 121.967 120.400 -0.009 0.000 2.431 14 D HA 0.269 4.905 4.640 -0.006 0.000 0.213 14 D C -1.512 174.785 176.300 -0.004 0.000 1.130 14 D CA 0.284 54.281 54.000 -0.006 0.000 0.834 14 D CB 1.293 42.091 40.800 -0.003 0.000 0.985 14 D HN -0.479 7.680 8.370 -0.007 0.207 0.504 15 c N -3.465 115.130 118.600 -0.008 0.000 2.630 15 c HA 0.295 4.965 4.570 0.003 -0.098 0.346 15 c C 0.331 174.428 174.090 0.012 0.000 1.245 15 c CA -0.871 55.456 56.329 -0.004 0.000 1.804 15 c CB 2.038 44.531 42.510 -0.029 0.000 2.279 15 c HN -0.835 7.328 8.230 -0.012 0.060 0.498 16 c N 2.096 120.727 118.600 0.052 0.000 2.779 16 c HA -0.165 4.448 4.570 0.072 0.000 0.210 16 c C 0.352 174.465 174.090 0.038 0.000 2.246 16 c CA 1.064 57.450 56.329 0.094 0.000 1.583 16 c CB -0.075 42.582 42.510 0.245 0.000 1.842 16 c HN 0.254 8.549 8.230 0.058 -0.030 0.558 17 K N 0.691 121.127 120.400 0.061 0.000 2.107 17 K HA -0.127 4.076 4.320 -0.195 0.000 0.211 17 K C 0.892 177.413 176.600 -0.132 0.000 1.024 17 K CA 1.512 57.727 56.287 -0.119 0.000 0.953 17 K CB 0.603 32.998 32.500 -0.175 0.000 0.831 17 K HN 0.251 8.600 8.250 0.166 0.000 0.454 18 H N -1.703 117.445 119.070 0.129 0.000 2.543 18 H HA -0.127 4.531 4.556 0.170 0.000 0.286 18 H C -0.422 175.186 175.328 0.468 0.000 1.037 18 H CA 1.414 57.622 56.048 0.265 0.000 1.250 18 H CB 0.228 30.079 29.762 0.147 0.000 1.373 18 H HN 0.073 8.505 8.280 0.255 0.000 0.580 19 L N -3.006 118.445 121.223 0.381 0.000 2.375 19 L HA -0.151 4.419 4.340 0.190 -0.117 0.268 19 L C 0.319 177.218 176.870 0.049 0.000 1.058 19 L CA -0.516 54.404 54.840 0.133 0.000 0.803 19 L CB 1.500 43.489 42.059 -0.116 0.000 1.212 19 L HN -0.532 7.798 8.230 0.295 0.077 0.451 20 G N 0.760 109.562 108.800 0.003 0.000 2.732 20 G HA2 0.261 4.223 3.960 0.005 0.000 0.295 20 G HA3 0.261 4.246 3.960 0.042 0.000 0.295 20 G C -2.348 172.550 174.900 -0.003 0.000 1.456 20 G CA -0.653 44.454 45.100 0.012 0.000 1.050 20 G HN 0.164 8.312 8.290 -0.050 0.112 0.525 21 c N 5.170 123.779 118.600 0.014 0.000 2.566 21 c HA 0.326 5.089 4.570 0.039 -0.170 0.393 21 c C -0.324 173.829 174.090 0.105 0.000 1.309 21 c CA -0.553 55.804 56.329 0.047 0.000 1.801 21 c CB -0.744 41.790 42.510 0.040 0.000 2.493 21 c HN 0.531 8.767 8.230 0.010 0.000 0.575 22 K N 8.304 128.797 120.400 0.156 0.000 2.293 22 K HA 0.355 4.841 4.320 0.277 0.000 0.267 22 K C -0.463 176.295 176.600 0.264 0.000 1.010 22 K CA -3.091 53.337 56.287 0.236 0.000 0.875 22 K CB 0.909 33.531 32.500 0.202 0.000 1.106 22 K HN 0.014 8.359 8.250 0.159 0.000 0.450 23 F N 6.300 126.263 119.950 0.023 0.000 2.583 23 F HA -0.162 4.367 4.527 0.003 0.000 0.330 23 F C -0.746 175.055 175.800 0.002 0.000 1.298 23 F CA -0.501 57.503 58.000 0.008 0.000 1.099 23 F CB -1.909 37.093 39.000 0.003 0.000 1.540 23 F HN 0.682 9.420 8.300 0.731 0.000 0.673 24 R N 1.980 122.390 120.500 -0.150 0.000 4.290 24 R HA -0.060 4.106 4.340 -0.290 0.000 0.036 24 R C 1.235 177.429 176.300 -0.178 0.000 0.800 24 R CA 0.105 56.054 56.100 -0.252 0.000 2.409 24 R CB 0.167 30.274 30.300 -0.322 0.000 1.201 24 R HN 0.175 8.413 8.270 -0.019 0.020 0.471 25 D N 1.746 122.044 120.400 -0.170 0.000 2.183 25 D HA -0.055 4.360 4.640 -0.376 0.000 0.203 25 D C 1.107 177.215 176.300 -0.321 0.000 0.969 25 D CA 1.624 55.398 54.000 -0.376 0.000 0.842 25 D CB 0.604 40.943 40.800 -0.769 0.000 0.957 25 D HN -0.058 8.261 8.370 -0.085 0.000 0.484 26 K N -6.996 113.346 120.400 -0.097 0.000 3.615 26 K HA -0.414 3.905 4.320 -0.001 0.000 0.264 26 K C -1.778 174.843 176.600 0.034 0.000 1.090 26 K CA 1.827 58.087 56.287 -0.045 0.000 1.058 26 K CB -1.727 30.706 32.500 -0.112 0.000 1.304 26 K HN -0.500 7.719 8.250 -0.016 0.022 0.513 27 Y N -5.213 114.993 120.300 -0.157 0.000 2.486 27 Y HA 0.424 4.980 4.550 -0.222 -0.139 0.356 27 Y C -0.159 175.658 175.900 -0.138 0.000 1.330 27 Y CA -4.115 53.861 58.100 -0.208 0.000 1.557 27 Y CB 0.314 38.575 38.460 -0.331 0.000 1.647 27 Y HN -0.643 7.551 8.280 0.036 0.108 0.585 28 c N -1.446 117.019 118.600 -0.225 0.000 2.319 28 c HA 0.279 4.731 4.570 -0.197 0.000 0.323 28 c C -1.068 172.604 174.090 -0.696 0.000 1.277 28 c CA -0.979 55.143 56.329 -0.344 0.000 1.517 28 c CB -0.157 42.214 42.510 -0.233 0.000 2.206 28 c HN 0.470 8.632 8.230 -0.234 -0.073 0.486 29 A N 2.279 124.763 122.820 -0.560 0.000 2.350 29 A HA 0.588 4.404 4.320 -0.841 0.000 0.324 29 A C -1.488 175.939 177.584 -0.262 0.000 1.118 29 A CA -1.977 49.714 52.037 -0.576 0.000 0.783 29 A CB 2.835 21.588 19.000 -0.413 0.000 1.236 29 A HN 0.143 8.100 8.150 -0.322 0.000 0.457 30 W N 0.636 121.859 121.300 -0.127 0.000 2.456 30 W HA -0.294 4.540 4.660 -0.024 -0.188 0.343 30 W C 0.157 176.681 176.519 0.008 0.000 1.211 30 W CA 1.219 58.539 57.345 -0.041 0.000 1.353 30 W CB 0.620 30.058 29.460 -0.036 0.000 1.189 30 W HN 0.427 8.215 8.180 -0.654 0.000 0.587 31 D N -0.806 119.827 120.400 0.387 0.000 2.508 31 D HA 0.057 4.812 4.640 0.192 0.000 0.162 31 D C -2.037 174.464 176.300 0.335 0.000 1.175 31 D CA 0.631 54.779 54.000 0.247 0.000 1.295 31 D CB 1.822 42.715 40.800 0.155 0.000 1.603 31 D HN 0.177 8.858 8.370 0.518 0.000 0.645 32 F N 4.064 124.055 119.950 0.069 0.000 3.539 32 F HA 0.109 4.632 4.527 -0.006 0.000 0.349 32 F C -1.597 174.216 175.800 0.023 0.000 1.030 32 F CA 0.331 58.351 58.000 0.032 0.000 1.498 32 F CB 0.692 39.713 39.000 0.035 0.000 1.862 32 F HN -0.117 8.314 8.300 0.218 0.000 0.837 33 T N 4.146 118.495 114.554 -0.340 0.000 0.544 33 T HA -0.297 3.851 4.350 -0.337 0.000 0.774 33 T C -0.431 174.160 174.700 -0.181 0.000 0.992 33 T CA 0.143 62.048 62.100 -0.325 0.000 4.076 33 T CB 0.111 68.759 68.868 -0.365 0.000 2.303 33 T HN -0.063 8.023 8.240 -0.255 0.000 0.398 34 F N 2.905 122.797 119.950 -0.096 0.000 2.351 34 F HA 0.259 4.768 4.527 -0.031 0.000 0.362 34 F C -0.001 175.768 175.800 -0.052 0.000 1.131 34 F CA 0.035 58.004 58.000 -0.053 0.000 1.187 34 F CB -0.318 38.654 39.000 -0.047 0.000 1.434 34 F HN 0.032 8.378 8.300 0.076 0.000 0.553 35 S N 0.000 115.794 115.700 0.157 0.000 0.000 35 S HA 0.000 4.518 4.470 0.080 0.000 0.000 35 S CA 0.000 58.239 58.200 0.065 0.000 0.000 35 S CB 0.000 63.189 63.200 -0.018 0.000 0.000 35 S HN 0.000 8.379 8.310 0.115 0.000 0.000