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 1agg_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDNcIAEDYG KcTWGGTKcc RGRPcRcSMI GTNcEcTPRL IMEGLSFA 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 4.353 4.350 0.004 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 D N 4.075 124.478 120.400 0.005 0.000 2.481 2 D HA 0.268 4.912 4.640 0.007 0.000 0.246 2 D C -1.229 175.074 176.300 0.004 0.000 1.109 2 D CA 0.061 54.064 54.000 0.006 0.000 0.845 2 D CB 1.302 42.105 40.800 0.006 0.000 1.160 2 D HN 0.164 8.536 8.370 0.005 0.000 0.534 3 N N 1.871 120.574 118.700 0.004 0.000 3.357 3 N HA -0.045 4.697 4.740 0.003 0.000 0.206 3 N C -1.870 173.642 175.510 0.002 0.000 1.458 3 N CA 0.196 53.248 53.050 0.003 0.000 0.776 3 N CB -0.713 37.776 38.487 0.002 0.000 1.626 3 N HN -0.013 8.370 8.380 0.005 0.000 0.644 4 c N -1.495 117.107 118.600 0.003 0.000 3.213 4 c HA 0.419 4.989 4.570 0.000 0.000 0.319 4 c C -1.031 173.059 174.090 0.001 0.000 1.386 4 c CA -1.852 54.478 56.329 0.002 0.000 1.494 4 c CB 3.087 45.600 42.510 0.005 0.000 1.905 4 c HN -0.379 7.854 8.230 0.004 0.000 0.456 5 I N 1.643 122.212 120.570 -0.002 0.000 2.347 5 I HA 0.189 4.357 4.170 -0.003 0.000 0.283 5 I C -0.530 175.585 176.117 -0.004 0.000 1.058 5 I CA -0.463 60.835 61.300 -0.004 0.000 1.202 5 I CB 0.465 38.459 38.000 -0.010 0.000 1.386 5 I HN 0.172 8.436 8.210 -0.001 -0.055 0.475 6 A N 7.370 130.191 122.820 0.000 0.000 2.265 6 A HA -0.029 4.294 4.320 0.005 0.000 0.213 6 A C -0.793 176.789 177.584 -0.004 0.000 1.255 6 A CA 0.485 52.523 52.037 0.003 0.000 0.862 6 A CB -0.266 18.738 19.000 0.008 0.000 0.852 6 A HN 0.678 8.829 8.150 0.002 0.000 0.484 7 E N -2.053 118.139 120.200 -0.014 0.000 2.235 7 E HA 0.123 4.462 4.350 -0.018 0.000 0.265 7 E C -1.199 175.353 176.600 -0.081 0.000 0.940 7 E CA -1.048 55.337 56.400 -0.025 0.000 0.819 7 E CB 2.414 32.115 29.700 0.002 0.000 1.206 7 E HN -0.399 7.815 8.360 -0.010 0.140 0.409 8 D N -1.814 118.489 120.400 -0.162 0.000 2.395 8 D HA 0.018 4.487 4.640 -0.285 0.000 0.213 8 D C -1.238 174.587 176.300 -0.791 0.000 1.110 8 D CA 0.142 53.902 54.000 -0.400 0.000 0.835 8 D CB 0.549 41.075 40.800 -0.458 0.000 0.965 8 D HN 0.240 8.549 8.370 -0.102 0.000 0.505 9 Y N -2.987 117.311 120.300 -0.002 0.000 2.810 9 Y HA 0.312 5.000 4.550 -0.013 -0.146 0.244 9 Y C -0.636 175.254 175.900 -0.016 0.000 1.092 9 Y CA -1.483 56.611 58.100 -0.010 0.000 1.130 9 Y CB 0.090 38.545 38.460 -0.008 0.000 1.219 9 Y HN -0.541 7.487 8.280 -0.188 0.140 0.616 10 G N -1.131 107.694 108.800 0.042 0.000 2.683 10 G HA2 -0.145 3.954 3.960 0.031 0.000 0.260 10 G HA3 -0.145 3.816 3.960 0.001 0.000 0.260 10 G C -1.165 173.738 174.900 0.004 0.000 1.238 10 G CA -0.688 44.425 45.100 0.021 0.000 0.934 10 G HN -0.033 8.248 8.290 -0.014 0.000 0.534 11 K N -0.630 119.765 120.400 -0.009 0.000 2.227 11 K HA 0.406 4.826 4.320 -0.043 -0.126 0.280 11 K C -0.603 175.971 176.600 -0.043 0.000 1.041 11 K CA -1.260 55.007 56.287 -0.032 0.000 0.905 11 K CB -0.265 32.217 32.500 -0.030 0.000 1.068 11 K HN 0.199 8.446 8.250 -0.005 0.000 0.470 12 c N 2.202 120.758 118.600 -0.072 0.000 3.336 12 c HA 0.364 4.906 4.570 -0.047 0.000 0.352 12 c C -2.267 171.752 174.090 -0.119 0.000 1.567 12 c CA -2.686 53.599 56.329 -0.074 0.000 1.328 12 c CB 2.815 45.286 42.510 -0.064 0.000 1.922 12 c HN 0.718 8.806 8.230 -0.091 0.086 0.439 13 T N -1.499 113.001 114.554 -0.091 0.000 2.864 13 T HA 0.421 4.650 4.350 -0.201 0.000 0.299 13 T C -1.122 173.591 174.700 0.021 0.000 1.166 13 T CA -0.941 61.105 62.100 -0.091 0.000 1.007 13 T CB 3.190 72.046 68.868 -0.019 0.000 1.219 13 T HN -0.307 7.906 8.240 -0.045 0.000 0.506 14 W N 4.594 125.891 121.300 -0.004 0.000 2.318 14 W HA -0.067 4.588 4.660 -0.008 0.000 0.362 14 W C 0.177 176.692 176.519 -0.007 0.000 0.978 14 W CA -0.750 56.591 57.345 -0.006 0.000 1.509 14 W CB -2.196 27.261 29.460 -0.004 0.000 1.437 14 W HN 0.409 8.627 8.180 0.063 0.000 0.361 15 G N 2.275 111.184 108.800 0.182 0.000 2.491 15 G HA2 -0.288 3.718 3.960 0.075 0.000 0.203 15 G HA3 -0.288 3.729 3.960 0.094 0.000 0.203 15 G C -0.424 174.514 174.900 0.063 0.000 1.052 15 G CA -0.386 44.773 45.100 0.098 0.000 0.675 15 G HN -0.089 8.311 8.290 0.183 0.000 0.504 16 G N -0.309 108.526 108.800 0.058 0.000 2.441 16 G HA2 -0.059 3.914 3.960 0.023 0.000 0.258 16 G HA3 -0.059 3.912 3.960 0.019 0.000 0.258 16 G C -0.183 174.733 174.900 0.025 0.000 1.487 16 G CA -0.425 44.693 45.100 0.030 0.000 1.058 16 G HN -0.237 8.025 8.290 0.079 0.075 0.552 17 T N 3.500 118.061 114.554 0.012 0.000 2.919 17 T HA -0.063 4.292 4.350 0.008 0.000 0.302 17 T C -0.656 174.050 174.700 0.010 0.000 1.031 17 T CA 0.946 63.050 62.100 0.007 0.000 1.127 17 T CB 0.258 69.126 68.868 0.000 0.000 0.952 17 T HN 0.170 8.414 8.240 0.007 0.000 0.540 18 K N 2.584 122.991 120.400 0.010 0.000 2.288 18 K HA 0.338 4.667 4.320 0.015 0.000 0.234 18 K C -0.833 175.766 176.600 -0.002 0.000 1.037 18 K CA -2.312 53.982 56.287 0.011 0.000 0.914 18 K CB 2.089 34.598 32.500 0.015 0.000 1.197 18 K HN 0.051 8.305 8.250 0.006 0.000 0.471 19 c N -0.904 117.693 118.600 -0.006 0.000 2.536 19 c HA 0.194 4.813 4.570 -0.009 -0.055 0.396 19 c C 2.261 176.348 174.090 -0.005 0.000 1.279 19 c CA 1.415 57.738 56.329 -0.009 0.000 2.148 19 c CB -1.466 41.032 42.510 -0.020 0.000 2.584 19 c HN 0.094 8.324 8.230 -0.001 0.000 0.579 20 c N 6.206 124.807 118.600 0.002 0.000 2.376 20 c HA -0.282 4.291 4.570 0.006 0.000 0.275 20 c C 1.063 175.169 174.090 0.027 0.000 1.200 20 c CA 3.307 59.643 56.329 0.012 0.000 1.756 20 c CB -0.702 41.818 42.510 0.016 0.000 2.050 20 c HN 0.813 8.902 8.230 -0.001 0.140 0.460 21 R N 0.841 121.371 120.500 0.051 0.000 3.081 21 R HA 0.100 4.530 4.340 0.149 0.000 0.280 21 R C -0.576 175.786 176.300 0.103 0.000 1.372 21 R CA -1.970 54.205 56.100 0.124 0.000 1.242 21 R CB -1.245 29.139 30.300 0.139 0.000 1.316 21 R HN -0.054 8.237 8.270 0.035 0.000 0.585 22 G N 0.138 108.920 108.800 -0.031 0.000 2.338 22 G HA2 -0.470 3.419 3.960 -0.119 0.000 0.296 22 G HA3 -0.470 3.326 3.960 -0.273 0.000 0.296 22 G C -0.862 174.009 174.900 -0.047 0.000 1.040 22 G CA 0.632 45.661 45.100 -0.119 0.000 1.004 22 G HN -0.287 7.843 8.290 -0.009 0.154 0.509 23 R N -0.870 119.622 120.500 -0.014 0.000 2.393 23 R HA 0.513 4.857 4.340 0.007 0.000 0.310 23 R C -1.944 174.353 176.300 -0.005 0.000 0.968 23 R CA -3.622 52.476 56.100 -0.003 0.000 0.867 23 R CB 0.820 31.116 30.300 -0.006 0.000 1.124 23 R HN -0.550 7.615 8.270 -0.013 0.097 0.450 24 P HA 0.053 4.494 4.420 0.036 0.000 0.275 24 P C -2.412 174.912 177.300 0.040 0.000 1.266 24 P CA 0.009 63.126 63.100 0.029 0.000 0.793 24 P CB 1.255 32.975 31.700 0.033 0.000 1.074 25 c N -3.218 115.442 118.600 0.100 0.000 2.698 25 c HA 0.338 5.017 4.570 0.038 -0.086 0.309 25 c C -0.860 173.373 174.090 0.240 0.000 1.186 25 c CA -0.486 55.905 56.329 0.103 0.000 1.474 25 c CB 3.596 46.143 42.510 0.061 0.000 2.020 25 c HN 0.126 8.437 8.230 0.134 0.000 0.474 26 R N 2.449 123.037 120.500 0.146 0.000 2.621 26 R HA 0.467 5.124 4.340 0.528 0.000 0.284 26 R C -1.149 175.143 176.300 -0.013 0.000 0.998 26 R CA -1.676 54.558 56.100 0.224 0.000 0.895 26 R CB 3.250 33.658 30.300 0.182 0.000 1.195 26 R HN 0.137 8.429 8.270 0.037 0.000 0.450 27 c N 3.305 121.810 118.600 -0.159 0.000 2.639 27 c HA -0.041 4.329 4.570 -0.458 -0.076 0.360 27 c C 0.250 174.258 174.090 -0.138 0.000 1.351 27 c CA 1.101 57.201 56.329 -0.382 0.000 2.408 27 c CB 0.717 42.812 42.510 -0.691 0.000 2.517 27 c HN 0.476 8.762 8.230 0.094 0.000 0.696 28 S N -0.829 114.782 115.700 -0.147 0.000 2.614 28 S HA -0.209 4.235 4.470 -0.043 0.000 0.251 28 S C 1.572 176.148 174.600 -0.039 0.000 1.388 28 S CA 1.121 59.276 58.200 -0.074 0.000 0.973 28 S CB 0.742 63.890 63.200 -0.086 0.000 0.926 28 S HN 0.101 8.274 8.310 -0.229 0.000 0.580 29 M N 0.655 120.242 119.600 -0.021 0.000 2.229 29 M HA -0.224 4.260 4.480 0.007 0.000 0.264 29 M C 1.984 178.284 176.300 -0.000 0.000 1.063 29 M CA 2.672 57.969 55.300 -0.004 0.000 1.114 29 M CB -0.139 32.458 32.600 -0.006 0.000 1.387 29 M HN 0.349 8.623 8.290 -0.027 0.000 0.420 30 I N -1.770 118.793 120.570 -0.011 0.000 2.353 30 I HA -0.208 3.965 4.170 0.005 0.000 0.248 30 I C 0.448 176.570 176.117 0.009 0.000 1.119 30 I CA 1.076 62.374 61.300 -0.003 0.000 1.417 30 I CB 0.095 38.087 38.000 -0.013 0.000 1.078 30 I HN -0.198 7.956 8.210 -0.025 0.041 0.421 31 G N -2.693 106.103 108.800 -0.007 0.000 3.180 31 G HA2 -0.207 3.794 3.960 0.069 0.000 0.197 31 G HA3 -0.207 3.797 3.960 0.073 0.000 0.197 31 G C -1.229 173.644 174.900 -0.045 0.000 1.149 31 G CA -0.340 44.778 45.100 0.030 0.000 0.847 31 G HN 0.019 8.285 8.290 -0.040 0.000 0.469 32 T N -1.145 113.374 114.554 -0.059 0.000 2.912 32 T HA -0.054 4.194 4.350 -0.168 0.000 0.280 32 T C 0.349 174.950 174.700 -0.165 0.000 0.989 32 T CA -0.876 61.157 62.100 -0.111 0.000 0.995 32 T CB 1.913 70.763 68.868 -0.030 0.000 1.077 32 T HN -0.393 7.826 8.240 -0.036 0.000 0.531 33 N N -2.618 115.972 118.700 -0.184 0.000 2.643 33 N HA -0.392 4.262 4.740 -0.144 0.000 0.267 33 N C -1.383 173.988 175.510 -0.231 0.000 1.158 33 N CA 1.116 54.068 53.050 -0.163 0.000 0.684 33 N CB -1.042 37.386 38.487 -0.098 0.000 0.879 33 N HN 0.351 8.617 8.380 -0.191 0.000 0.553 34 c N -1.351 117.038 118.600 -0.353 0.000 2.639 34 c HA -0.154 4.211 4.570 -0.462 -0.072 0.360 34 c C -0.433 173.522 174.090 -0.226 0.000 1.351 34 c CA 1.091 57.160 56.329 -0.433 0.000 2.408 34 c CB 1.301 43.393 42.510 -0.696 0.000 2.517 34 c HN 0.430 8.431 8.230 -0.382 0.000 0.696 35 E N -1.436 118.662 120.200 -0.170 0.000 2.355 35 E HA 0.769 5.232 4.350 -0.066 -0.153 0.261 35 E C -0.962 175.605 176.600 -0.055 0.000 0.943 35 E CA -2.113 54.245 56.400 -0.070 0.000 0.806 35 E CB 4.064 33.765 29.700 0.002 0.000 1.286 35 E HN -0.246 7.983 8.360 -0.218 0.000 0.424 36 c N -1.664 116.915 118.600 -0.034 0.000 2.382 36 c HA 0.648 5.303 4.570 -0.040 -0.109 0.363 36 c C -0.110 173.919 174.090 -0.103 0.000 1.213 36 c CA -0.640 55.654 56.329 -0.058 0.000 2.363 36 c CB 1.247 43.717 42.510 -0.066 0.000 2.397 36 c HN 0.124 8.348 8.230 -0.009 0.000 0.573 37 T N 0.429 114.916 114.554 -0.112 0.000 2.952 37 T HA 0.639 4.965 4.350 -0.238 -0.118 0.305 37 T C -1.899 172.717 174.700 -0.141 0.000 1.064 37 T CA -2.878 59.140 62.100 -0.137 0.000 1.008 37 T CB 1.568 70.420 68.868 -0.026 0.000 1.078 37 T HN 0.050 8.246 8.240 -0.074 0.000 0.459 38 P HA -0.089 4.266 4.420 -0.109 0.000 0.214 38 P C -1.551 175.725 177.300 -0.040 0.000 1.162 38 P CA 1.494 64.527 63.100 -0.111 0.000 0.874 38 P CB 0.423 32.050 31.700 -0.120 0.000 0.784 39 R N -3.668 116.819 120.500 -0.022 0.000 2.522 39 R HA 0.193 4.538 4.340 0.008 0.000 0.273 39 R C -2.549 173.758 176.300 0.011 0.000 1.133 39 R CA -1.315 54.787 56.100 0.004 0.000 0.969 39 R CB 1.241 31.548 30.300 0.012 0.000 1.235 39 R HN -0.495 7.757 8.270 -0.031 0.000 0.433 40 L N 2.535 123.769 121.223 0.018 0.000 2.305 40 L HA 0.236 4.592 4.340 0.026 0.000 0.284 40 L C -0.449 176.433 176.870 0.020 0.000 1.013 40 L CA -1.787 53.067 54.840 0.024 0.000 0.819 40 L CB 1.790 43.868 42.059 0.032 0.000 1.227 40 L HN 0.230 8.560 8.230 0.017 -0.090 0.417 41 I N 4.853 125.435 120.570 0.020 0.000 2.496 41 I HA -0.146 4.033 4.170 0.015 0.000 0.285 41 I C -0.479 175.646 176.117 0.013 0.000 1.080 41 I CA 0.374 61.684 61.300 0.016 0.000 1.404 41 I CB 0.668 38.678 38.000 0.016 0.000 1.403 41 I HN 0.382 8.606 8.210 0.022 0.000 0.539 42 M N 7.179 126.785 119.600 0.009 0.000 4.030 42 M HA -0.282 4.199 4.480 0.002 0.000 0.157 42 M C -1.936 174.365 176.300 0.001 0.000 1.529 42 M CA 0.385 55.687 55.300 0.004 0.000 1.092 42 M CB -0.272 32.329 32.600 0.003 0.000 1.345 42 M HN 0.097 8.393 8.290 0.010 0.000 0.212 43 E N 0.356 120.555 120.200 -0.002 0.000 7.548 43 E HA -0.268 4.076 4.350 -0.010 0.000 0.443 43 E C -0.484 176.117 176.600 0.003 0.000 0.387 43 E CA 0.280 56.676 56.400 -0.007 0.000 0.714 43 E CB 0.192 29.881 29.700 -0.018 0.000 0.961 43 E HN 0.188 8.547 8.360 -0.001 0.000 0.264 44 G N -0.813 107.988 108.800 0.002 0.000 2.955 44 G HA2 -0.291 3.673 3.960 0.008 0.000 0.230 44 G HA3 -0.291 3.680 3.960 0.019 0.000 0.230 44 G C -1.328 173.578 174.900 0.009 0.000 1.587 44 G CA -0.483 44.623 45.100 0.010 0.000 1.216 44 G HN 0.114 8.401 8.290 -0.006 0.000 0.527 45 L N -0.874 120.359 121.223 0.017 0.000 0.586 45 L HA -0.363 3.991 4.340 0.024 0.000 0.356 45 L C -1.061 175.831 176.870 0.036 0.000 1.004 45 L CA -0.513 54.342 54.840 0.025 0.000 1.223 45 L CB 0.413 42.489 42.059 0.028 0.000 0.012 45 L HN 0.212 8.528 8.230 0.017 -0.075 0.092 46 S N 0.714 116.445 115.700 0.052 0.000 2.510 46 S HA -0.158 4.351 4.470 0.065 0.000 0.279 46 S C 0.178 174.884 174.600 0.177 0.000 1.284 46 S CA 0.587 58.837 58.200 0.083 0.000 1.059 46 S CB 0.696 63.936 63.200 0.066 0.000 0.901 46 S HN -0.095 8.241 8.310 0.043 0.000 0.491 47 F N 2.462 122.407 119.950 -0.008 0.000 2.197 47 F HA -0.559 4.169 4.527 -0.005 -0.204 0.364 47 F C -1.800 173.998 175.800 -0.003 0.000 1.124 47 F CA 0.776 58.773 58.000 -0.005 0.000 1.235 47 F CB -0.652 38.345 39.000 -0.005 0.000 1.829 47 F HN 0.007 8.394 8.300 0.144 0.000 0.763 48 A N 0.000 122.678 122.820 -0.236 0.000 0.000 48 A HA 0.000 4.233 4.320 -0.146 0.000 0.000 48 A CA 0.000 51.936 52.037 -0.169 0.000 0.000 48 A CB 0.000 18.966 19.000 -0.057 0.000 0.000 48 A HN 0.000 7.987 8.150 -0.272 0.000 0.000