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 2k03_1_B DATA FIRST_RESID 101 DATA SEQUENCE MEGISIYTSD NYTEEMGSGD XDSMKEPAFR EENANFNK 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 101 M HA 0.000 4.482 4.480 0.003 0.000 0.227 101 M C 0.000 176.299 176.300 -0.001 0.000 1.140 101 M CA 0.000 55.301 55.300 0.002 0.000 0.988 101 M CB 0.000 32.601 32.600 0.001 0.000 1.302 102 E N 1.790 121.987 120.200 -0.004 0.000 2.280 102 E HA 0.207 4.553 4.350 -0.006 0.000 0.264 102 E C -0.248 176.344 176.600 -0.013 0.000 1.064 102 E CA -0.372 56.023 56.400 -0.008 0.000 0.900 102 E CB 0.936 30.630 29.700 -0.009 0.000 1.123 102 E HN 0.099 8.456 8.360 -0.004 0.000 0.418 103 G N 0.857 109.646 108.800 -0.018 0.000 2.444 103 G HA2 0.177 4.120 3.960 -0.028 0.000 0.303 103 G HA3 0.177 4.121 3.960 -0.026 0.000 0.303 103 G C -0.101 174.774 174.900 -0.042 0.000 1.032 103 G CA -0.219 44.864 45.100 -0.028 0.000 1.137 103 G HN 0.126 8.407 8.290 -0.015 0.000 0.430 104 I N 1.562 122.099 120.570 -0.055 0.000 2.834 104 I HA 0.055 4.193 4.170 -0.054 0.000 0.305 104 I C 0.575 176.624 176.117 -0.114 0.000 1.008 104 I CA -0.705 60.553 61.300 -0.070 0.000 1.273 104 I CB 1.413 39.376 38.000 -0.062 0.000 1.432 104 I HN -0.117 8.063 8.210 -0.050 0.000 0.557 105 S N 3.844 119.476 115.700 -0.113 0.000 2.575 105 S HA -0.123 4.273 4.470 -0.123 0.000 0.295 105 S C -0.628 173.807 174.600 -0.275 0.000 1.267 105 S CA 0.396 58.509 58.200 -0.144 0.000 1.074 105 S CB 0.196 63.335 63.200 -0.102 0.000 0.829 105 S HN -0.092 8.167 8.310 -0.085 0.000 0.497 106 I N 0.368 120.742 120.570 -0.327 0.000 3.501 106 I HA 0.210 3.746 4.170 -1.057 0.000 0.297 106 I C -1.322 174.466 176.117 -0.547 0.000 1.199 106 I CA -1.007 59.894 61.300 -0.666 0.000 0.987 106 I CB 0.390 38.109 38.000 -0.469 0.000 1.365 106 I HN -0.158 7.924 8.210 -0.214 0.000 0.574 107 Y N -0.490 119.809 120.300 -0.002 0.000 2.319 107 Y HA 0.125 4.673 4.550 -0.002 0.000 0.328 107 Y C 0.416 176.322 175.900 0.010 0.000 1.133 107 Y CA -0.963 57.136 58.100 -0.001 0.000 1.265 107 Y CB 0.222 38.675 38.460 -0.012 0.000 1.218 107 Y HN -0.049 7.548 8.280 -1.138 0.000 0.508 108 T N 0.055 114.682 114.554 0.122 0.000 2.867 108 T HA -0.064 4.319 4.350 0.055 0.000 0.297 108 T C 0.431 175.192 174.700 0.102 0.000 0.989 108 T CA 0.279 62.428 62.100 0.081 0.000 1.159 108 T CB 0.517 69.418 68.868 0.056 0.000 0.928 108 T HN -0.006 8.308 8.240 0.123 0.000 0.538 109 S N 7.857 123.612 115.700 0.092 0.000 2.670 109 S HA -0.089 4.561 4.470 0.141 -0.096 0.328 109 S C -0.567 174.080 174.600 0.079 0.000 1.179 109 S CA 1.275 59.538 58.200 0.104 0.000 1.194 109 S CB -0.342 62.913 63.200 0.091 0.000 1.359 109 S HN 0.271 8.625 8.310 0.073 0.000 0.555 110 D N 5.351 125.802 120.400 0.086 0.000 2.995 110 D HA 0.123 4.792 4.640 0.049 0.000 0.289 110 D C 0.281 176.623 176.300 0.069 0.000 1.116 110 D CA 0.814 54.852 54.000 0.063 0.000 0.994 110 D CB 0.764 41.596 40.800 0.053 0.000 1.209 110 D HN -0.113 8.296 8.370 0.103 0.024 0.458 111 N N -1.125 117.632 118.700 0.095 0.000 2.446 111 N HA -0.096 4.689 4.740 0.076 0.000 0.179 111 N C -0.966 174.657 175.510 0.189 0.000 1.054 111 N CA 0.610 53.727 53.050 0.112 0.000 0.905 111 N CB 1.022 39.569 38.487 0.101 0.000 0.973 111 N HN 0.216 8.654 8.380 0.096 0.000 0.448 112 Y N -0.859 119.449 120.300 0.012 0.000 2.307 112 Y HA 0.212 4.767 4.550 0.008 0.000 0.323 112 Y C -1.506 174.407 175.900 0.021 0.000 1.100 112 Y CA -0.436 57.672 58.100 0.013 0.000 1.140 112 Y CB 2.604 41.070 38.460 0.011 0.000 1.159 112 Y HN -0.336 8.019 8.280 0.211 0.052 0.436 113 T N 5.140 119.692 114.554 -0.005 0.000 3.246 113 T HA -0.026 4.368 4.350 0.073 0.000 0.231 113 T C -0.405 174.294 174.700 -0.002 0.000 0.986 113 T CA -0.263 61.846 62.100 0.015 0.000 1.340 113 T CB 0.336 69.194 68.868 -0.017 0.000 1.063 113 T HN 0.086 8.237 8.240 -0.148 0.000 0.427 114 E N 1.652 121.796 120.200 -0.093 0.000 7.415 114 E HA -0.199 4.082 4.350 -0.116 0.000 0.435 114 E C -0.984 175.609 176.600 -0.013 0.000 0.434 114 E CA 1.144 57.489 56.400 -0.091 0.000 0.755 114 E CB -0.999 28.612 29.700 -0.149 0.000 0.947 114 E HN 0.566 8.856 8.360 -0.117 0.000 0.284 115 E N 0.589 120.779 120.200 -0.018 0.000 2.630 115 E HA 0.014 4.373 4.350 0.015 0.000 0.218 115 E C -0.663 175.936 176.600 -0.001 0.000 0.977 115 E CA 0.274 56.674 56.400 0.001 0.000 1.038 115 E CB 0.492 30.192 29.700 -0.001 0.000 1.051 115 E HN 0.084 8.423 8.360 -0.034 0.000 0.487 116 M N -1.482 118.111 119.600 -0.011 0.000 2.664 116 M HA 0.323 4.802 4.480 -0.001 0.000 0.279 116 M C -1.400 174.894 176.300 -0.011 0.000 1.275 116 M CA -0.494 54.800 55.300 -0.010 0.000 0.829 116 M CB 2.083 34.672 32.600 -0.018 0.000 1.727 116 M HN -0.462 7.741 8.290 -0.024 0.073 0.459 117 G N -1.146 107.651 108.800 -0.004 0.000 2.325 117 G HA2 0.251 4.204 3.960 -0.011 0.000 0.295 117 G HA3 0.251 4.220 3.960 0.015 0.000 0.295 117 G C -0.861 174.043 174.900 0.007 0.000 1.274 117 G CA -0.609 44.492 45.100 0.002 0.000 0.857 117 G HN 0.018 8.307 8.290 -0.003 0.000 0.499 118 S N 0.492 116.200 115.700 0.013 0.000 2.626 118 S HA 0.150 4.624 4.470 0.007 0.000 0.257 118 S C 0.313 174.920 174.600 0.012 0.000 1.288 118 S CA 0.454 58.661 58.200 0.012 0.000 0.980 118 S CB 0.477 63.687 63.200 0.016 0.000 0.975 118 S HN 0.220 8.543 8.310 0.020 0.000 0.577 119 G N 0.603 109.408 108.800 0.009 0.000 3.541 119 G HA2 -0.070 3.895 3.960 0.008 0.000 0.236 119 G HA3 -0.070 3.894 3.960 0.007 0.000 0.236 119 G C -1.842 173.061 174.900 0.005 0.000 3.926 119 G CA -0.498 44.606 45.100 0.007 0.000 0.465 119 G HN 0.111 8.406 8.290 0.008 0.000 0.274 123 S N 2.050 117.747 115.700 -0.005 0.000 2.481 123 S HA -0.087 4.380 4.470 -0.005 0.000 0.282 123 S C -0.070 174.525 174.600 -0.009 0.000 1.243 123 S CA 1.041 59.238 58.200 -0.005 0.000 1.078 123 S CB 0.210 63.410 63.200 -0.000 0.000 0.916 123 S HN -0.030 8.278 8.310 -0.003 0.000 0.495 124 M N 6.826 126.419 119.600 -0.011 0.000 2.777 124 M HA 0.420 4.890 4.480 -0.016 0.000 0.288 124 M C -1.852 174.443 176.300 -0.009 0.000 1.181 124 M CA -0.277 55.014 55.300 -0.014 0.000 0.758 124 M CB 1.747 34.333 32.600 -0.023 0.000 1.757 124 M HN 0.122 8.407 8.290 -0.009 0.000 0.453 125 K N -0.396 119.999 120.400 -0.009 0.000 2.495 125 K HA 0.248 4.566 4.320 -0.003 0.000 0.268 125 K C -1.385 175.214 176.600 -0.002 0.000 1.008 125 K CA -0.341 55.944 56.287 -0.004 0.000 0.882 125 K CB 1.155 33.654 32.500 -0.002 0.000 1.443 125 K HN -0.009 8.234 8.250 -0.012 0.000 0.447 126 E N -1.032 119.170 120.200 0.003 0.000 8.073 126 E HA -0.057 4.299 4.350 0.010 0.000 0.466 126 E C -2.032 174.577 176.600 0.016 0.000 0.782 126 E CA -0.278 56.128 56.400 0.009 0.000 1.366 126 E CB -0.586 29.120 29.700 0.009 0.000 0.986 126 E HN 0.192 8.553 8.360 0.002 0.000 0.263 127 P HA -0.063 4.373 4.420 0.027 0.000 0.260 127 P C -1.096 176.246 177.300 0.070 0.000 1.185 127 P CA 0.199 63.329 63.100 0.049 0.000 0.763 127 P CB 0.441 32.190 31.700 0.081 0.000 0.776 128 A N 1.613 124.473 122.820 0.067 0.000 2.462 128 A HA 0.025 4.381 4.320 0.060 0.000 0.261 128 A C -0.495 177.180 177.584 0.152 0.000 1.323 128 A CA -0.579 51.502 52.037 0.074 0.000 0.913 128 A CB -0.419 18.602 19.000 0.036 0.000 1.028 128 A HN 0.224 8.400 8.150 0.042 0.000 0.511 129 F N -0.886 119.058 119.950 -0.009 0.000 2.126 129 F HA -0.276 4.247 4.527 -0.007 0.000 0.299 129 F C 0.122 175.918 175.800 -0.007 0.000 1.096 129 F CA 0.435 58.431 58.000 -0.007 0.000 1.255 129 F CB 0.245 39.242 39.000 -0.006 0.000 0.997 129 F HN -0.407 7.932 8.300 0.254 0.113 0.479 130 R N 0.673 121.242 120.500 0.115 0.000 2.337 130 R HA 0.068 4.391 4.340 -0.030 0.000 0.319 130 R C -1.327 174.983 176.300 0.017 0.000 0.954 130 R CA -0.246 55.849 56.100 -0.008 0.000 0.840 130 R CB 0.063 30.312 30.300 -0.084 0.000 1.164 130 R HN -0.148 8.208 8.270 0.147 0.003 0.472 131 E N 5.024 125.234 120.200 0.017 0.000 2.248 131 E HA 0.255 4.606 4.350 0.003 0.000 0.267 131 E C -1.185 175.417 176.600 0.003 0.000 0.877 131 E CA -0.267 56.139 56.400 0.009 0.000 0.759 131 E CB 2.539 32.247 29.700 0.014 0.000 1.182 131 E HN 0.353 8.725 8.360 0.021 0.000 0.418 132 E N 3.170 123.369 120.200 -0.001 0.000 2.795 132 E HA 0.185 4.539 4.350 0.005 0.000 0.226 132 E C -1.240 175.367 176.600 0.011 0.000 1.088 132 E CA -0.587 55.815 56.400 0.004 0.000 0.812 132 E CB 0.250 29.950 29.700 -0.001 0.000 1.328 132 E HN 0.284 8.642 8.360 -0.004 0.000 0.410 133 N N 2.768 121.477 118.700 0.016 0.000 2.462 133 N HA 0.107 4.866 4.740 0.032 0.000 0.242 133 N C -0.912 174.626 175.510 0.048 0.000 1.010 133 N CA -0.020 53.048 53.050 0.030 0.000 0.939 133 N CB 0.694 39.194 38.487 0.021 0.000 1.127 133 N HN 0.240 8.629 8.380 0.014 0.000 0.509 134 A N 5.066 127.923 122.820 0.062 0.000 2.801 134 A HA 0.105 4.452 4.320 0.046 0.000 0.344 134 A C -0.792 176.838 177.584 0.076 0.000 1.322 134 A CA -0.573 51.498 52.037 0.057 0.000 0.913 134 A CB -0.472 18.552 19.000 0.041 0.000 1.140 134 A HN 0.391 8.583 8.150 0.071 0.000 0.487 135 N N 3.298 122.048 118.700 0.083 0.000 2.441 135 N HA -0.306 4.486 4.740 0.086 0.000 0.292 135 N C -1.561 174.025 175.510 0.126 0.000 1.378 135 N CA 0.534 53.634 53.050 0.083 0.000 0.651 135 N CB 0.060 38.570 38.487 0.038 0.000 0.926 135 N HN 0.133 8.558 8.380 0.075 0.000 0.517 136 F N 4.782 124.735 119.950 0.004 0.000 2.351 136 F HA 0.093 4.622 4.527 0.004 0.000 0.362 136 F C -1.341 174.462 175.800 0.004 0.000 1.131 136 F CA -0.369 57.633 58.000 0.004 0.000 1.187 136 F CB -0.231 38.773 39.000 0.005 0.000 1.434 136 F HN 0.089 8.542 8.300 0.254 0.000 0.553 137 N N 5.810 124.319 118.700 -0.318 0.000 3.049 137 N HA -0.028 4.527 4.740 -0.308 0.000 0.241 137 N C -2.359 173.014 175.510 -0.228 0.000 1.323 137 N CA 0.625 53.526 53.050 -0.248 0.000 0.824 137 N CB 0.901 39.337 38.487 -0.085 0.000 1.557 137 N HN 0.099 8.302 8.380 -0.296 0.000 0.612 138 K N 0.000 120.229 120.400 -0.285 0.000 0.000 138 K HA 0.000 4.242 4.320 -0.130 0.000 0.000 138 K CA 0.000 56.175 56.287 -0.187 0.000 0.000 138 K CB 0.000 32.400 32.500 -0.166 0.000 0.000 138 K HN 0.000 8.013 8.250 -0.394 0.000 0.000