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 2uwl_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 -2 R CA 0.000 56.100 56.100 0.001 0.000 0.921 -2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 -1 K N 1.637 122.036 120.400 -0.001 0.000 2.281 -1 K HA 0.984 5.304 4.320 -0.000 0.000 0.242 -1 K C 1.110 177.708 176.600 -0.004 0.000 0.971 -1 K CA 0.078 56.363 56.287 -0.003 0.000 0.834 -1 K CB 0.646 33.143 32.500 -0.006 0.000 1.181 -1 K HN 1.505 nan 8.250 nan 0.000 0.435 0 L N -1.070 120.150 121.223 -0.006 0.000 6.032 0 L HA -0.434 3.906 4.340 -0.000 0.000 0.053 0 L C 2.123 178.993 176.870 0.000 0.000 2.286 0 L CA 1.371 56.207 54.840 -0.007 0.000 1.682 0 L CB -1.886 40.163 42.059 -0.017 0.000 2.737 0 L HN 0.886 nan 8.230 nan 0.000 0.986 1 c N -0.241 118.361 118.600 0.004 0.000 2.409 1 c HA -0.121 4.448 4.570 -0.000 0.000 0.284 1 c C 2.713 176.813 174.090 0.017 0.000 1.354 1 c CA 1.303 57.642 56.329 0.018 0.000 1.787 1 c CB -1.149 41.381 42.510 0.033 0.000 1.900 1 c HN 0.643 nan 8.230 nan 0.000 0.520 2 S N -0.183 115.523 115.700 0.011 0.000 2.489 2 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 2 S C 0.457 175.061 174.600 0.007 0.000 0.995 2 S CA 0.274 58.480 58.200 0.010 0.000 0.934 2 S CB -0.151 63.053 63.200 0.007 0.000 0.771 2 S HN 0.504 nan 8.310 nan 0.000 0.522 3 L N 2.969 124.195 121.223 0.005 0.000 2.270 3 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 3 L C -0.321 176.551 176.870 0.004 0.000 1.059 3 L CA 0.038 54.880 54.840 0.003 0.000 0.839 3 L CB -0.229 41.831 42.059 0.001 0.000 1.221 3 L HN -0.045 nan 8.230 nan 0.000 0.431 4 D N 3.547 123.950 120.400 0.004 0.000 2.701 4 D HA -0.301 4.339 4.640 -0.000 0.000 0.235 4 D C 0.736 177.039 176.300 0.005 0.000 1.155 4 D CA 1.384 55.386 54.000 0.003 0.000 0.649 4 D CB -0.918 39.882 40.800 0.000 0.000 1.050 4 D HN 0.913 nan 8.370 nan 0.000 0.425 5 N N -1.077 117.629 118.700 0.010 0.000 2.708 5 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 5 N C 0.914 176.433 175.510 0.015 0.000 1.123 5 N CA 2.330 55.390 53.050 0.017 0.000 0.739 5 N CB -1.257 37.237 38.487 0.013 0.000 1.113 5 N HN 1.092 nan 8.380 nan 0.000 0.561 6 G N -0.283 108.523 108.800 0.010 0.000 2.168 6 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 6 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 6 G C 0.452 175.354 174.900 0.003 0.000 0.997 6 G CA 1.018 46.122 45.100 0.007 0.000 0.708 6 G HN 0.940 nan 8.290 nan 0.000 0.520 7 D N -2.878 117.522 120.400 -0.001 0.000 3.028 7 D HA -0.201 4.439 4.640 -0.000 0.000 0.207 7 D C 0.907 177.201 176.300 -0.011 0.000 1.100 7 D CA 1.325 55.322 54.000 -0.006 0.000 0.995 7 D CB -1.710 39.087 40.800 -0.005 0.000 1.108 7 D HN 0.865 nan 8.370 nan 0.000 0.421 8 c N 0.194 118.788 118.600 -0.010 0.000 2.604 8 c HA 0.236 4.805 4.570 -0.000 0.000 0.396 8 c C 1.928 175.989 174.090 -0.048 0.000 1.282 8 c CA -0.691 55.624 56.329 -0.024 0.000 2.292 8 c CB 0.924 43.429 42.510 -0.008 0.000 2.633 8 c HN 0.220 nan 8.230 nan 0.000 0.620 9 D N -0.367 119.984 120.400 -0.081 0.000 2.149 9 D HA -0.025 4.614 4.640 -0.000 0.000 0.201 9 D C 1.587 177.788 176.300 -0.165 0.000 0.972 9 D CA 1.460 55.392 54.000 -0.114 0.000 0.835 9 D CB 0.302 41.017 40.800 -0.142 0.000 0.966 9 D HN 0.695 nan 8.370 nan 0.000 0.476 10 Q N -1.450 118.217 119.800 -0.221 0.000 3.016 10 Q HA 0.236 4.576 4.340 -0.000 0.000 0.209 10 Q C -0.480 175.433 176.000 -0.144 0.000 1.139 10 Q CA -0.664 54.937 55.803 -0.336 0.000 0.342 10 Q CB 0.387 28.676 28.738 -0.749 0.000 5.522 10 Q HN -0.033 nan 8.270 nan 0.000 0.305 11 F N 0.990 120.913 119.950 -0.046 0.000 2.443 11 F HA 0.295 4.822 4.527 -0.000 0.000 0.353 11 F C 0.162 175.965 175.800 0.006 0.000 1.101 11 F CA -1.350 56.639 58.000 -0.018 0.000 1.226 11 F CB 0.549 39.539 39.000 -0.016 0.000 1.140 11 F HN 0.230 nan 8.300 nan 0.000 0.557 12 c N 5.042 123.776 118.600 0.224 0.000 2.408 12 c HA 0.537 5.107 4.570 -0.000 0.000 0.321 12 c C -0.679 173.526 174.090 0.192 0.000 1.245 12 c CA -0.335 56.086 56.329 0.153 0.000 1.523 12 c CB 0.100 42.665 42.510 0.092 0.000 2.178 12 c HN 0.940 nan 8.230 nan 0.000 0.488 13 H N 3.057 122.158 119.070 0.053 0.000 2.768 13 H HA 0.433 4.989 4.556 -0.000 0.000 0.371 13 H C -0.988 174.353 175.328 0.022 0.000 1.151 13 H CA -0.420 55.647 56.048 0.030 0.000 1.165 13 H CB 1.782 31.561 29.762 0.028 0.000 1.722 13 H HN 0.729 nan 8.280 nan 0.000 0.543 14 E N 3.158 123.104 120.200 -0.424 0.000 2.081 14 E HA 0.186 4.536 4.350 -0.000 0.000 0.276 14 E C -0.874 175.364 176.600 -0.603 0.000 0.950 14 E CA -0.434 55.748 56.400 -0.362 0.000 0.776 14 E CB 1.750 31.348 29.700 -0.169 0.000 1.094 14 E HN 0.442 nan 8.360 nan 0.000 0.402 15 E N 3.409 123.385 120.200 -0.374 0.000 2.210 15 E HA 0.146 4.496 4.350 -0.000 0.000 0.266 15 E C -0.177 176.354 176.600 -0.116 0.000 0.883 15 E CA -0.392 55.860 56.400 -0.248 0.000 0.761 15 E CB 1.586 31.209 29.700 -0.129 0.000 1.156 15 E HN 0.478 nan 8.360 nan 0.000 0.412 16 Q N 1.192 120.947 119.800 -0.076 0.000 1.802 16 Q HA -0.311 4.029 4.340 -0.000 0.000 0.387 16 Q C 0.216 176.182 176.000 -0.057 0.000 0.822 16 Q CA 1.298 57.073 55.803 -0.047 0.000 0.840 16 Q CB -0.836 27.884 28.738 -0.030 0.000 3.553 16 Q HN 0.453 nan 8.270 nan 0.000 0.735 17 N N 0.304 118.977 118.700 -0.044 0.000 2.467 17 N HA 0.304 5.043 4.740 -0.000 0.000 0.278 17 N C -1.766 173.719 175.510 -0.042 0.000 1.306 17 N CA 0.308 53.333 53.050 -0.043 0.000 0.905 17 N CB 1.032 39.502 38.487 -0.028 0.000 1.236 17 N HN 0.315 nan 8.380 nan 0.000 0.509 18 S N -0.828 114.840 115.700 -0.055 0.000 2.526 18 S HA 0.492 4.962 4.470 -0.000 0.000 0.293 18 S C -0.563 174.005 174.600 -0.054 0.000 1.092 18 S CA -0.471 57.703 58.200 -0.043 0.000 0.980 18 S CB 1.137 64.317 63.200 -0.033 0.000 1.048 18 S HN -0.099 nan 8.310 nan 0.000 0.483 19 V N 4.284 124.178 119.914 -0.033 0.000 2.572 19 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 19 V C -0.302 175.786 176.094 -0.010 0.000 1.039 19 V CA 0.084 62.371 62.300 -0.022 0.000 1.055 19 V CB 1.158 32.978 31.823 -0.005 0.000 0.969 19 V HN 0.664 nan 8.190 nan 0.000 0.482 20 V N 5.027 124.944 119.914 0.006 0.000 2.483 20 V HA 0.364 4.484 4.120 -0.000 0.000 0.297 20 V C -0.098 176.044 176.094 0.080 0.000 1.027 20 V CA -0.606 61.719 62.300 0.042 0.000 0.855 20 V CB 1.634 33.492 31.823 0.058 0.000 0.995 20 V HN 0.976 nan 8.190 nan 0.000 0.424 21 c N 3.833 122.469 118.600 0.060 0.000 2.364 21 c HA 0.913 5.483 4.570 -0.000 0.000 0.356 21 c C 0.763 174.895 174.090 0.070 0.000 1.201 21 c CA -0.289 56.076 56.329 0.059 0.000 2.227 21 c CB 1.018 43.537 42.510 0.015 0.000 2.387 21 c HN 1.058 nan 8.230 nan 0.000 0.546 22 S N 0.274 116.021 115.700 0.078 0.000 2.688 22 S HA 0.819 5.288 4.470 -0.000 0.000 0.275 22 S C -1.182 173.351 174.600 -0.112 0.000 1.175 22 S CA -0.646 57.598 58.200 0.072 0.000 0.818 22 S CB 0.755 64.073 63.200 0.198 0.000 1.157 22 S HN 0.815 nan 8.310 nan 0.000 0.482 23 c N 0.910 119.428 118.600 -0.137 0.000 2.889 23 c HA 0.955 5.524 4.570 -0.000 0.000 0.307 23 c C 0.990 174.929 174.090 -0.251 0.000 1.251 23 c CA -0.475 55.597 56.329 -0.428 0.000 1.593 23 c CB 0.993 43.387 42.510 -0.193 0.000 2.104 23 c HN 1.243 nan 8.230 nan 0.000 0.476 24 A N 1.302 123.881 122.820 -0.402 0.000 2.492 24 A HA 0.393 4.712 4.320 -0.000 0.000 0.236 24 A C 0.474 178.194 177.584 0.227 0.000 1.078 24 A CA 0.103 52.199 52.037 0.099 0.000 0.773 24 A CB 0.125 19.161 19.000 0.060 0.000 1.023 24 A HN 0.921 nan 8.150 nan 0.000 0.504 25 R N 0.003 120.638 120.500 0.226 0.000 2.585 25 R HA 0.326 4.665 4.340 -0.000 0.000 0.275 25 R C 1.249 177.655 176.300 0.176 0.000 1.018 25 R CA 1.501 57.703 56.100 0.170 0.000 1.072 25 R CB -0.112 30.261 30.300 0.123 0.000 0.953 25 R HN 1.731 nan 8.270 nan 0.000 0.419 26 G N 2.134 110.993 108.800 0.097 0.000 2.175 26 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 26 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 26 G C -0.795 174.002 174.900 -0.173 0.000 0.982 26 G CA 0.029 45.111 45.100 -0.029 0.000 0.641 26 G HN 0.562 nan 8.290 nan 0.000 0.527 27 Y N 0.867 121.159 120.300 -0.013 0.000 2.524 27 Y HA 0.664 5.214 4.550 -0.001 0.000 0.344 27 Y C 0.770 176.655 175.900 -0.024 0.000 1.012 27 Y CA -0.081 58.000 58.100 -0.032 0.000 1.068 27 Y CB 2.179 40.600 38.460 -0.065 0.000 1.249 27 Y HN 0.278 nan 8.280 nan 0.000 0.468 28 T N 0.021 114.650 114.554 0.125 0.000 2.885 28 T HA 0.526 4.875 4.350 -0.000 0.000 0.285 28 T C -0.992 173.746 174.700 0.063 0.000 1.019 28 T CA -0.899 61.246 62.100 0.074 0.000 1.010 28 T CB 1.590 70.481 68.868 0.038 0.000 1.022 28 T HN 0.452 nan 8.240 nan 0.000 0.466 29 L N 2.893 124.140 121.223 0.039 0.000 2.410 29 L HA 0.579 4.918 4.340 -0.000 0.000 0.273 29 L C 0.725 177.606 176.870 0.018 0.000 1.144 29 L CA 0.115 54.967 54.840 0.020 0.000 0.863 29 L CB -0.400 41.669 42.059 0.016 0.000 1.140 29 L HN 1.027 nan 8.230 nan 0.000 0.463 30 A N 3.732 126.560 122.820 0.013 0.000 2.366 30 A HA 0.133 4.453 4.320 -0.000 0.000 0.250 30 A C 1.018 178.606 177.584 0.007 0.000 1.099 30 A CA 0.027 52.070 52.037 0.010 0.000 0.794 30 A CB 0.024 19.029 19.000 0.007 0.000 1.056 30 A HN 0.853 nan 8.150 nan 0.000 0.499 31 D N 0.355 120.759 120.400 0.006 0.000 2.221 31 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 31 D C 1.313 177.616 176.300 0.004 0.000 0.982 31 D CA 1.829 55.832 54.000 0.005 0.000 0.857 31 D CB -0.242 40.560 40.800 0.004 0.000 0.934 31 D HN 0.727 nan 8.370 nan 0.000 0.475 32 N N 0.067 118.768 118.700 0.002 0.000 2.521 32 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 32 N C 1.353 176.864 175.510 0.001 0.000 1.146 32 N CA 0.977 54.027 53.050 0.001 0.000 0.893 32 N CB -0.415 38.071 38.487 -0.002 0.000 0.975 32 N HN 0.127 nan 8.380 nan 0.000 0.451 33 G N -0.216 108.586 108.800 0.003 0.000 2.187 33 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.261 33 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.261 33 G C 0.716 175.616 174.900 0.000 0.000 1.000 33 G CA 1.063 46.166 45.100 0.005 0.000 0.718 33 G HN 0.559 nan 8.290 nan 0.000 0.519 34 K N -0.873 119.523 120.400 -0.007 0.000 2.485 34 K HA 0.536 4.856 4.320 -0.000 0.000 0.200 34 K C 1.396 177.977 176.600 -0.031 0.000 1.344 34 K CA 0.378 56.655 56.287 -0.016 0.000 0.948 34 K CB 0.507 33.000 32.500 -0.013 0.000 1.454 34 K HN 0.516 nan 8.250 nan 0.000 0.502 35 A N 1.215 124.021 122.820 -0.024 0.000 2.351 35 A HA 0.384 4.703 4.320 -0.000 0.000 0.257 35 A C -0.303 177.265 177.584 -0.028 0.000 1.087 35 A CA -0.255 51.765 52.037 -0.029 0.000 0.798 35 A CB 0.325 19.318 19.000 -0.012 0.000 1.033 35 A HN 0.387 nan 8.150 nan 0.000 0.488 36 c N 2.410 120.988 118.600 -0.037 0.000 2.322 36 c HA 0.567 5.137 4.570 -0.000 0.000 0.324 36 c C -0.342 173.839 174.090 0.152 0.000 1.284 36 c CA -0.566 55.764 56.329 0.001 0.000 1.606 36 c CB -0.150 42.234 42.510 -0.210 0.000 2.251 36 c HN 0.583 nan 8.230 nan 0.000 0.502 37 I N 5.132 125.810 120.570 0.180 0.000 2.362 37 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 37 I C -2.271 173.886 176.117 0.067 0.000 0.994 37 I CA -3.093 58.282 61.300 0.125 0.000 1.158 37 I CB 1.236 39.263 38.000 0.044 0.000 1.315 37 I HN 0.269 nan 8.210 nan 0.000 0.451 38 P HA 0.085 nan 4.420 nan 0.000 0.268 38 P C 1.076 178.240 177.300 -0.227 0.000 1.204 38 P CA 0.116 62.962 63.100 -0.424 0.000 0.768 38 P CB 0.478 31.954 31.700 -0.373 0.000 0.842 39 T N 0.169 114.588 114.554 -0.226 0.000 3.043 39 T HA 0.275 4.625 4.350 -0.000 0.000 0.263 39 T C 0.866 175.503 174.700 -0.105 0.000 1.094 39 T CA 0.758 62.788 62.100 -0.117 0.000 1.127 39 T CB -0.297 68.523 68.868 -0.080 0.000 0.905 39 T HN 0.509 nan 8.240 nan 0.000 0.490 40 G N 0.987 109.704 108.800 -0.137 0.000 2.634 40 G HA2 0.584 4.543 3.960 -0.000 0.000 0.309 40 G HA3 0.584 4.543 3.960 -0.000 0.000 0.309 40 G C -3.172 171.649 174.900 -0.131 0.000 1.299 40 G CA -1.177 43.861 45.100 -0.104 0.000 0.798 40 G HN 0.116 nan 8.290 nan 0.000 0.490 41 P HA 0.409 nan 4.420 nan 0.000 0.274 41 P C -1.080 176.171 177.300 -0.082 0.000 1.231 41 P CA -0.003 62.989 63.100 -0.178 0.000 0.790 41 P CB 0.034 31.663 31.700 -0.118 0.000 0.951 42 Y N -1.427 118.840 120.300 -0.055 0.000 2.988 42 Y HA -0.171 4.379 4.550 -0.000 0.000 0.193 42 Y C -1.386 174.475 175.900 -0.065 0.000 1.388 42 Y CA -0.440 57.634 58.100 -0.044 0.000 0.904 42 Y CB -2.589 35.855 38.460 -0.025 0.000 1.297 42 Y HN 0.378 nan 8.280 nan 0.000 0.432 43 P HA 0.231 nan 4.420 nan 0.000 0.272 43 P C 0.461 177.781 177.300 0.034 0.000 1.223 43 P CA -0.190 62.820 63.100 -0.150 0.000 0.784 43 P CB 0.709 32.140 31.700 -0.448 0.000 0.923 44 C N -0.251 119.111 119.300 0.102 0.000 2.679 44 C HA 0.525 4.985 4.460 -0.000 0.000 0.417 44 C C 1.618 176.743 174.990 0.225 0.000 1.302 44 C CA 0.573 59.694 59.018 0.173 0.000 1.973 44 C CB -1.088 26.762 27.740 0.183 0.000 2.715 44 C HN 1.022 nan 8.230 nan 0.000 0.628 45 G N 1.975 110.863 108.800 0.147 0.000 2.179 45 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 45 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 45 G C -0.166 174.798 174.900 0.106 0.000 0.977 45 G CA 0.461 45.631 45.100 0.115 0.000 0.641 45 G HN 0.858 nan 8.290 nan 0.000 0.533 46 K N 1.136 121.607 120.400 0.120 0.000 2.235 46 K HA 0.403 4.722 4.320 -0.000 0.000 0.266 46 K C 0.694 177.344 176.600 0.084 0.000 0.980 46 K CA -0.500 55.844 56.287 0.095 0.000 0.849 46 K CB 1.289 33.845 32.500 0.094 0.000 1.098 46 K HN 0.540 nan 8.250 nan 0.000 0.445 47 Q N 1.049 120.887 119.800 0.064 0.000 2.349 47 Q HA 0.017 4.356 4.340 -0.000 0.000 0.287 47 Q C 0.175 176.218 176.000 0.073 0.000 1.044 47 Q CA 0.546 56.385 55.803 0.061 0.000 0.918 47 Q CB 0.188 28.952 28.738 0.043 0.000 1.242 47 Q HN 0.556 nan 8.270 nan 0.000 0.405 48 T N 0.510 115.118 114.554 0.091 0.000 2.817 48 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 48 T C 0.039 174.789 174.700 0.083 0.000 0.964 48 T CA -0.723 61.453 62.100 0.128 0.000 1.085 48 T CB 0.384 69.371 68.868 0.198 0.000 0.921 48 T HN 0.381 nan 8.240 nan 0.000 0.502 49 L N 0.000 121.260 121.223 0.062 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.862 54.840 0.036 0.000 0.813 49 L CB 0.000 42.067 42.059 0.013 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502