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 1yp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGEScFLGTc YTKGcScGEW KLcYGTNGGT IFD 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 c HA 0.000 4.608 4.570 0.063 0.000 0.325 1 c C 0.000 174.091 174.090 0.002 0.000 1.270 1 c CA 0.000 56.340 56.329 0.018 0.000 1.963 1 c CB 0.000 42.572 42.510 0.102 0.000 2.134 2 G N 3.116 111.920 108.800 0.008 0.000 3.392 2 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.247 2 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.247 2 G C -0.645 174.267 174.900 0.020 0.000 1.161 2 G CA 0.415 45.517 45.100 0.002 0.000 1.739 2 G HN 0.492 8.790 8.290 0.013 0.000 0.619 3 E N 1.171 121.404 120.200 0.056 0.000 2.622 3 E HA 0.121 4.504 4.350 0.056 0.000 0.255 3 E C -0.303 176.348 176.600 0.084 0.000 1.313 3 E CA -0.708 55.742 56.400 0.083 0.000 1.011 3 E CB 1.219 31.004 29.700 0.140 0.000 1.173 3 E HN -0.189 8.081 8.360 0.064 0.128 0.601 4 S N -0.366 115.407 115.700 0.121 0.000 2.606 4 S HA 0.207 4.758 4.470 0.134 0.000 0.156 4 S C -0.150 174.595 174.600 0.242 0.000 1.308 4 S CA -0.433 57.849 58.200 0.138 0.000 1.228 4 S CB 0.009 63.237 63.200 0.048 0.000 1.568 4 S HN 0.221 8.630 8.310 0.165 0.000 0.397 5 c N 2.802 121.543 118.600 0.235 0.000 3.684 5 c HA 0.421 5.305 4.570 0.245 -0.167 0.584 5 c C 0.946 175.175 174.090 0.231 0.000 1.130 5 c CA -1.993 54.469 56.329 0.222 0.000 1.194 5 c CB -3.144 39.462 42.510 0.161 0.000 1.457 5 c HN 0.833 9.187 8.230 0.207 0.000 0.647 6 F N 4.741 124.755 119.950 0.107 0.000 2.126 6 F HA -0.383 4.187 4.527 0.072 0.000 0.299 6 F C 0.769 176.608 175.800 0.064 0.000 1.096 6 F CA 3.007 61.055 58.000 0.079 0.000 1.255 6 F CB 0.227 39.272 39.000 0.074 0.000 0.997 6 F HN 0.370 8.820 8.300 0.406 0.093 0.479 7 L N -2.610 118.618 121.223 0.007 0.000 2.102 7 L HA -0.179 3.993 4.340 -0.280 0.000 0.202 7 L C 0.826 177.651 176.870 -0.074 0.000 1.076 7 L CA 1.917 56.690 54.840 -0.113 0.000 0.761 7 L CB 0.019 42.068 42.059 -0.017 0.000 0.921 7 L HN 0.203 8.533 8.230 0.184 0.010 0.444 8 G N -6.327 102.471 108.800 -0.002 0.000 3.758 8 G HA2 -0.177 3.786 3.960 0.005 0.000 0.206 8 G HA3 -0.177 3.767 3.960 -0.026 0.000 0.206 8 G C -1.163 173.748 174.900 0.018 0.000 0.946 8 G CA 0.026 45.124 45.100 -0.002 0.000 0.885 8 G HN 0.134 8.451 8.290 0.045 0.000 0.392 9 T N -0.758 113.799 114.554 0.006 0.000 2.889 9 T HA 0.261 4.610 4.350 -0.002 0.000 0.291 9 T C -0.359 174.358 174.700 0.029 0.000 0.995 9 T CA -1.502 60.593 62.100 -0.009 0.000 1.092 9 T CB 1.180 70.008 68.868 -0.066 0.000 0.954 9 T HN -0.639 7.598 8.240 -0.004 0.000 0.506 10 c N 3.020 121.650 118.600 0.051 0.000 2.349 10 c HA 0.150 4.927 4.570 0.260 -0.051 0.361 10 c C 0.316 174.470 174.090 0.106 0.000 1.189 10 c CA -0.845 55.575 56.329 0.153 0.000 2.155 10 c CB 1.449 44.051 42.510 0.153 0.000 2.336 10 c HN 0.342 8.590 8.230 0.030 0.000 0.540 11 Y N 0.022 120.355 120.300 0.055 0.000 2.230 11 Y HA -0.011 4.564 4.550 0.042 0.000 0.294 11 Y C 0.593 176.522 175.900 0.049 0.000 1.120 11 Y CA 1.425 59.554 58.100 0.047 0.000 1.129 11 Y CB 0.700 39.187 38.460 0.044 0.000 1.040 11 Y HN 0.894 10.127 8.280 0.566 -0.614 0.519 12 T N 2.800 117.495 114.554 0.235 0.000 2.793 12 T HA -0.201 4.237 4.350 0.146 0.000 0.289 12 T C -0.803 173.976 174.700 0.131 0.000 0.956 12 T CA 1.390 63.587 62.100 0.160 0.000 1.177 12 T CB 0.279 69.238 68.868 0.152 0.000 0.897 12 T HN -0.122 8.846 8.240 0.266 -0.569 0.533 13 K N 8.091 128.556 120.400 0.108 0.000 2.484 13 K HA -0.385 3.975 4.320 0.067 0.000 0.280 13 K C 0.987 177.647 176.600 0.100 0.000 1.013 13 K CA 1.701 58.039 56.287 0.085 0.000 1.029 13 K CB 0.121 32.663 32.500 0.070 0.000 0.902 13 K HN 0.394 8.708 8.250 0.105 0.000 0.481 14 G N 4.813 113.654 108.800 0.068 0.000 2.284 14 G HA2 -0.258 3.715 3.960 0.021 0.000 0.230 14 G HA3 -0.258 3.863 3.960 0.074 -0.116 0.230 14 G C -0.279 174.625 174.900 0.006 0.000 1.021 14 G CA 0.036 45.161 45.100 0.043 0.000 0.619 14 G HN 0.297 8.618 8.290 0.051 0.000 0.510 15 c N 3.994 122.628 118.600 0.058 0.000 2.442 15 c HA 0.069 4.829 4.570 0.012 -0.183 0.362 15 c C -0.372 173.763 174.090 0.075 0.000 1.242 15 c CA -0.772 55.596 56.329 0.064 0.000 1.741 15 c CB -1.923 40.660 42.510 0.121 0.000 2.378 15 c HN -0.233 7.956 8.230 0.094 0.098 0.549 16 S N 5.866 121.608 115.700 0.070 0.000 2.462 16 S HA 0.154 4.652 4.470 0.046 0.000 0.294 16 S C -0.565 174.091 174.600 0.092 0.000 1.144 16 S CA -0.816 57.417 58.200 0.056 0.000 1.088 16 S CB 2.070 65.277 63.200 0.012 0.000 1.009 16 S HN 0.793 9.039 8.310 0.067 0.104 0.484 17 c N 8.190 126.835 118.600 0.075 0.000 2.693 17 c HA -0.208 4.551 4.570 0.165 -0.090 0.393 17 c C 0.813 174.909 174.090 0.011 0.000 1.348 17 c CA 0.349 56.733 56.329 0.092 0.000 1.508 17 c CB -2.537 40.016 42.510 0.073 0.000 2.295 17 c HN 0.865 9.128 8.230 0.056 0.000 0.605 18 G N 7.881 116.689 108.800 0.014 0.000 2.527 18 G HA2 0.096 3.849 3.960 -0.345 0.000 0.248 18 G HA3 0.096 3.781 3.960 -0.513 -0.033 0.248 18 G C -0.019 174.634 174.900 -0.412 0.000 1.231 18 G CA -0.694 44.208 45.100 -0.329 0.000 0.838 18 G HN 0.409 8.676 8.290 0.198 0.142 0.570 19 E N 1.274 121.126 120.200 -0.581 0.000 2.136 19 E HA -0.319 3.901 4.350 -0.218 0.000 0.202 19 E C -0.085 176.408 176.600 -0.179 0.000 1.019 19 E CA 2.815 58.997 56.400 -0.364 0.000 0.819 19 E CB 0.109 29.570 29.700 -0.399 0.000 0.739 19 E HN 0.554 8.507 8.360 -0.678 0.000 0.458 20 W N -4.474 116.817 121.300 -0.015 0.000 3.435 20 W HA 0.018 4.685 4.660 0.011 0.000 0.303 20 W C -0.727 175.819 176.519 0.044 0.000 1.297 20 W CA -3.335 54.016 57.345 0.011 0.000 1.638 20 W CB -1.369 28.094 29.460 0.005 0.000 1.015 20 W HN -0.608 6.888 8.180 -1.117 0.014 0.760 21 K N -1.739 118.817 120.400 0.261 0.000 3.077 21 K HA -0.470 3.972 4.320 0.155 -0.030 0.264 21 K C -2.007 174.788 176.600 0.325 0.000 1.008 21 K CA 1.002 57.427 56.287 0.230 0.000 0.740 21 K CB -1.996 30.615 32.500 0.185 0.000 1.273 21 K HN -0.096 8.044 8.250 0.103 0.172 0.477 22 L N -2.077 119.440 121.223 0.490 0.000 2.441 22 L HA 0.306 4.848 4.340 0.337 0.000 0.270 22 L C -0.286 176.910 176.870 0.543 0.000 0.973 22 L CA -1.969 53.176 54.840 0.508 0.000 0.842 22 L CB 3.187 45.585 42.059 0.565 0.000 1.239 22 L HN -0.606 7.924 8.230 0.500 0.000 0.406 23 c N 5.558 124.371 118.600 0.355 0.000 2.629 23 c HA 0.022 4.996 4.570 0.279 -0.236 0.410 23 c C -0.158 174.142 174.090 0.351 0.000 1.339 23 c CA -0.116 56.394 56.329 0.301 0.000 1.810 23 c CB -2.197 40.428 42.510 0.192 0.000 2.549 23 c HN 0.642 9.036 8.230 0.273 0.000 0.589 24 Y N 3.938 124.296 120.300 0.096 0.000 2.341 24 Y HA 0.183 4.862 4.550 0.063 -0.090 0.338 24 Y C 0.601 176.421 175.900 -0.134 0.000 0.965 24 Y CA -1.161 56.958 58.100 0.032 0.000 1.108 24 Y CB 2.578 41.088 38.460 0.083 0.000 1.180 24 Y HN 0.816 9.246 8.280 0.369 0.071 0.458 25 G N 3.628 112.249 108.800 -0.298 0.000 2.380 25 G HA2 0.190 4.163 3.960 -0.285 0.000 0.262 25 G HA3 0.190 3.414 3.960 -1.226 0.000 0.262 25 G C -1.825 172.532 174.900 -0.904 0.000 1.243 25 G CA -0.299 44.374 45.100 -0.713 0.000 0.865 25 G HN 1.025 9.140 8.290 -0.292 0.000 0.513 26 T N 6.294 120.583 114.554 -0.441 0.000 3.585 26 T HA 0.325 4.640 4.350 -0.326 -0.161 0.252 26 T C -0.657 173.970 174.700 -0.120 0.000 1.382 26 T CA -0.970 60.974 62.100 -0.260 0.000 1.584 26 T CB 0.280 69.077 68.868 -0.118 0.000 0.892 26 T HN 0.395 8.354 8.240 -0.268 0.121 0.671 27 N N 3.609 122.266 118.700 -0.072 0.000 2.422 27 N HA 0.073 4.840 4.740 0.044 0.000 0.266 27 N C 0.795 176.360 175.510 0.092 0.000 1.007 27 N CA -0.052 53.044 53.050 0.076 0.000 0.941 27 N CB 0.800 39.410 38.487 0.205 0.000 1.115 27 N HN -0.322 7.940 8.380 -0.197 0.000 0.492 28 G N 3.933 112.768 108.800 0.059 0.000 2.283 28 G HA2 -0.363 3.621 3.960 0.040 0.000 0.280 28 G HA3 -0.363 3.637 3.960 0.065 0.000 0.280 28 G C 0.602 175.531 174.900 0.048 0.000 1.029 28 G CA 0.458 45.590 45.100 0.054 0.000 0.840 28 G HN 0.891 9.208 8.290 0.045 0.000 0.505 29 G N -2.192 106.627 108.800 0.030 0.000 2.184 29 G HA2 -0.502 3.464 3.960 0.008 0.000 0.264 29 G HA3 -0.502 3.475 3.960 0.028 0.000 0.264 29 G C -0.303 174.618 174.900 0.035 0.000 0.975 29 G CA 0.237 45.351 45.100 0.023 0.000 0.642 29 G HN 0.121 8.405 8.290 0.019 0.018 0.536 30 T N 4.580 119.172 114.554 0.063 0.000 2.749 30 T HA 0.006 4.423 4.350 0.113 0.000 0.295 30 T C -1.070 173.624 174.700 -0.011 0.000 0.936 30 T CA 0.504 62.677 62.100 0.121 0.000 1.060 30 T CB 0.588 69.619 68.868 0.272 0.000 0.904 30 T HN -0.178 7.891 8.240 0.073 0.215 0.500 31 I N 7.060 127.636 120.570 0.010 0.000 2.359 31 I HA 0.858 5.137 4.170 -0.335 -0.309 0.294 31 I C -0.491 175.644 176.117 0.030 0.000 0.987 31 I CA -1.234 60.008 61.300 -0.097 0.000 1.225 31 I CB 1.438 39.465 38.000 0.044 0.000 1.366 31 I HN 0.456 8.716 8.210 0.083 0.000 0.466 32 F N 3.805 123.800 119.950 0.075 0.000 2.650 32 F HA 0.397 4.915 4.527 -0.015 0.000 0.310 32 F C -2.316 173.353 175.800 -0.219 0.000 1.112 32 F CA -1.915 56.066 58.000 -0.031 0.000 0.986 32 F CB 1.575 40.557 39.000 -0.029 0.000 1.285 32 F HN 0.658 8.555 8.300 -0.671 0.000 0.440 33 D N 0.000 120.265 120.400 -0.226 0.000 6.856 33 D HA 0.000 3.707 4.640 -1.500 0.033 0.175 33 D CA 0.000 53.593 54.000 -0.679 0.000 0.868 33 D CB 0.000 40.446 40.800 -0.590 0.000 0.688 33 D HN 0.000 8.318 8.370 -0.087 0.000 0.683