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 1oaw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKKcIAKDYG RcKWGGTPcc RGRGcIcSIM GTNcEcKPRL IMEGLGLA 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 K HA 0.000 4.325 4.320 0.009 0.000 0.191 1 K C 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 K N 1.307 121.713 120.400 0.010 0.000 1.501 2 K HA -0.333 3.992 4.320 0.009 0.000 0.829 2 K C -1.688 174.918 176.600 0.011 0.000 2.218 2 K CA 0.755 57.048 56.287 0.010 0.000 1.473 2 K CB 0.428 32.935 32.500 0.011 0.000 2.755 2 K HN 0.204 8.460 8.250 0.009 0.000 0.179 3 K N -1.850 118.556 120.400 0.011 0.000 2.551 3 K HA 0.097 4.424 4.320 0.012 0.000 0.204 3 K C -0.756 175.853 176.600 0.014 0.000 1.033 3 K CA -0.193 56.101 56.287 0.011 0.000 1.187 3 K CB -0.963 31.543 32.500 0.010 0.000 0.900 3 K HN 0.056 8.312 8.250 0.010 0.000 0.499 4 c N -4.662 113.947 118.600 0.015 0.000 3.241 4 c HA 0.182 4.764 4.570 0.020 0.000 0.354 4 c C -2.349 171.753 174.090 0.019 0.000 1.462 4 c CA -1.455 54.885 56.329 0.018 0.000 1.169 4 c CB 1.237 43.756 42.510 0.015 0.000 1.618 4 c HN -0.766 7.361 8.230 0.014 0.111 0.429 5 I N 0.789 121.372 120.570 0.021 0.000 2.448 5 I HA 0.119 4.302 4.170 0.022 0.000 0.281 5 I C -0.406 175.726 176.117 0.025 0.000 1.027 5 I CA -0.412 60.902 61.300 0.023 0.000 1.111 5 I CB 2.067 40.083 38.000 0.027 0.000 1.236 5 I HN 0.240 8.414 8.210 0.021 0.049 0.452 6 A N 7.056 129.891 122.820 0.024 0.000 2.259 6 A HA -0.056 4.278 4.320 0.024 0.000 0.208 6 A C -1.033 176.571 177.584 0.033 0.000 1.201 6 A CA 0.491 52.543 52.037 0.025 0.000 0.824 6 A CB -0.068 18.944 19.000 0.020 0.000 0.838 6 A HN 0.370 8.533 8.150 0.022 0.000 0.485 7 K N 0.143 120.566 120.400 0.038 0.000 2.273 7 K HA -0.027 4.321 4.320 0.047 0.000 0.287 7 K C -1.155 175.491 176.600 0.077 0.000 1.089 7 K CA -1.282 55.036 56.287 0.051 0.000 0.909 7 K CB 0.240 32.769 32.500 0.048 0.000 1.123 7 K HN -0.486 7.684 8.250 0.035 0.101 0.473 8 D N 4.238 124.693 120.400 0.092 0.000 2.601 8 D HA -0.353 4.361 4.640 0.123 0.000 0.229 8 D C 0.244 176.699 176.300 0.257 0.000 1.140 8 D CA 0.935 55.027 54.000 0.154 0.000 0.862 8 D CB -0.156 40.739 40.800 0.158 0.000 1.192 8 D HN -0.053 8.361 8.370 0.073 0.000 0.480 9 Y N -3.323 116.988 120.300 0.019 0.000 3.168 9 Y HA -0.495 4.141 4.550 0.027 -0.070 0.207 9 Y C -1.024 174.888 175.900 0.021 0.000 1.280 9 Y CA 1.490 59.602 58.100 0.021 0.000 1.235 9 Y CB -2.679 35.791 38.460 0.017 0.000 1.370 9 Y HN 0.161 8.535 8.280 0.157 0.000 0.537 10 G N -2.293 106.560 108.800 0.089 0.000 2.329 10 G HA2 0.075 4.084 3.960 0.082 0.000 0.309 10 G HA3 0.075 4.128 3.960 0.055 -0.060 0.309 10 G C -1.048 173.876 174.900 0.040 0.000 1.110 10 G CA -0.938 44.202 45.100 0.066 0.000 0.923 10 G HN -0.670 7.654 8.290 0.050 -0.005 0.430 11 R N 4.477 125.002 120.500 0.042 0.000 2.526 11 R HA -0.299 4.285 4.340 0.019 -0.232 0.319 11 R C 0.178 176.490 176.300 0.020 0.000 0.888 11 R CA 1.335 57.450 56.100 0.024 0.000 1.127 11 R CB -1.389 28.922 30.300 0.018 0.000 0.888 11 R HN 0.323 8.626 8.270 0.054 0.000 0.410 12 c N 0.353 118.966 118.600 0.022 0.000 3.277 12 c HA 0.342 4.930 4.570 0.030 0.000 0.367 12 c C -2.364 171.744 174.090 0.031 0.000 1.949 12 c CA -3.309 53.044 56.329 0.039 0.000 1.428 12 c CB 3.580 46.130 42.510 0.066 0.000 2.409 12 c HN 0.203 8.316 8.230 0.020 0.130 0.460 13 K N -0.543 119.900 120.400 0.073 0.000 2.557 13 K HA 0.379 4.637 4.320 -0.102 0.000 0.261 13 K C 0.902 177.636 176.600 0.224 0.000 0.932 13 K CA -0.637 55.668 56.287 0.029 0.000 0.829 13 K CB 3.125 35.608 32.500 -0.029 0.000 1.358 13 K HN -0.360 7.950 8.250 0.100 0.000 0.430 14 W N 3.164 124.455 121.300 -0.014 0.000 2.611 14 W HA -0.114 4.537 4.660 -0.015 0.000 0.251 14 W C 0.462 176.975 176.519 -0.010 0.000 1.265 14 W CA 0.583 57.920 57.345 -0.013 0.000 1.295 14 W CB -0.347 29.105 29.460 -0.013 0.000 1.129 14 W HN 0.663 8.708 8.180 -0.225 0.000 0.630 15 G N -4.303 104.602 108.800 0.175 0.000 4.100 15 G HA2 0.198 4.219 3.960 0.102 0.000 0.294 15 G HA3 0.198 4.200 3.960 0.071 0.000 0.294 15 G C -1.150 173.783 174.900 0.056 0.000 1.040 15 G CA -0.875 44.282 45.100 0.095 0.000 0.829 15 G HN -0.584 7.703 8.290 0.118 0.074 0.505 16 G N 1.334 110.172 108.800 0.063 0.000 3.433 16 G HA2 0.227 4.205 3.960 0.029 0.000 0.173 16 G HA3 0.227 4.203 3.960 0.026 0.000 0.173 16 G C -1.578 173.348 174.900 0.044 0.000 1.196 16 G CA -0.051 45.072 45.100 0.038 0.000 1.062 16 G HN -0.418 7.780 8.290 0.095 0.149 0.699 17 T N 2.883 117.460 114.554 0.038 0.000 2.743 17 T HA 0.441 4.810 4.350 0.032 0.000 0.293 17 T C -0.494 174.236 174.700 0.050 0.000 0.945 17 T CA -2.689 59.433 62.100 0.036 0.000 1.030 17 T CB 0.180 69.064 68.868 0.027 0.000 0.912 17 T HN -0.226 8.032 8.240 0.031 0.000 0.483 18 P HA 0.087 4.552 4.420 0.075 0.000 0.273 18 P C -1.585 175.735 177.300 0.034 0.000 1.324 18 P CA 0.202 63.331 63.100 0.049 0.000 0.728 18 P CB 1.168 32.887 31.700 0.031 0.000 1.614 19 c N -5.382 113.229 118.600 0.020 0.000 2.898 19 c HA 0.328 5.074 4.570 0.019 -0.165 0.304 19 c C 0.917 175.014 174.090 0.012 0.000 1.237 19 c CA -1.835 54.503 56.329 0.015 0.000 1.529 19 c CB 2.589 45.103 42.510 0.006 0.000 2.021 19 c HN -0.354 7.885 8.230 0.015 0.000 0.474 20 c N 2.953 121.561 118.600 0.014 0.000 3.529 20 c HA -0.055 4.521 4.570 0.010 0.000 0.288 20 c C 1.635 175.731 174.090 0.009 0.000 1.353 20 c CA 1.295 57.631 56.329 0.012 0.000 1.705 20 c CB -0.154 42.365 42.510 0.014 0.000 2.156 20 c HN 0.511 8.648 8.230 0.017 0.103 0.555 21 R N 0.998 121.505 120.500 0.012 0.000 2.228 21 R HA -0.317 4.029 4.340 0.010 0.000 0.259 21 R C 0.400 176.704 176.300 0.006 0.000 1.183 21 R CA 2.104 58.210 56.100 0.011 0.000 1.002 21 R CB -0.050 30.259 30.300 0.016 0.000 0.879 21 R HN 0.230 8.509 8.270 0.015 0.000 0.467 22 G N -5.950 102.853 108.800 0.003 0.000 2.189 22 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.113 22 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.113 22 G C -0.714 174.181 174.900 -0.008 0.000 1.038 22 G CA -0.598 44.501 45.100 -0.003 0.000 0.704 22 G HN 0.030 8.278 8.290 0.006 0.045 0.490 23 R N -0.689 119.807 120.500 -0.006 0.000 2.668 23 R HA 0.028 4.359 4.340 -0.015 0.000 0.268 23 R C -0.546 175.737 176.300 -0.029 0.000 1.232 23 R CA -0.327 55.764 56.100 -0.016 0.000 1.166 23 R CB 1.190 31.481 30.300 -0.014 0.000 1.179 23 R HN -0.410 7.860 8.270 -0.001 0.000 0.606 24 G N -1.493 107.280 108.800 -0.045 0.000 2.574 24 G HA2 0.230 4.154 3.960 -0.059 0.000 0.306 24 G HA3 0.230 4.148 3.960 -0.070 0.000 0.306 24 G C -1.887 172.985 174.900 -0.046 0.000 1.334 24 G CA -0.855 44.210 45.100 -0.058 0.000 0.954 24 G HN -0.193 8.066 8.290 -0.052 0.000 0.500 25 c N 8.148 126.739 118.600 -0.014 0.000 2.663 25 c HA 0.075 4.863 4.570 0.063 -0.180 0.379 25 c C -0.641 173.546 174.090 0.163 0.000 1.255 25 c CA 0.037 56.422 56.329 0.092 0.000 1.503 25 c CB -2.396 40.238 42.510 0.206 0.000 2.187 25 c HN 0.770 8.982 8.230 -0.029 0.000 0.580 26 I N 8.791 129.431 120.570 0.116 0.000 2.377 26 I HA 0.342 4.634 4.170 0.204 0.000 0.293 26 I C -1.336 174.920 176.117 0.232 0.000 0.987 26 I CA -0.762 60.635 61.300 0.162 0.000 1.185 26 I CB 3.473 41.486 38.000 0.022 0.000 1.341 26 I HN 0.129 8.357 8.210 0.029 0.000 0.455 27 c N 6.671 125.501 118.600 0.382 0.000 2.651 27 c HA 0.415 5.202 4.570 0.086 -0.165 0.416 27 c C 0.409 174.572 174.090 0.122 0.000 1.818 27 c CA -1.979 54.454 56.329 0.173 0.000 1.790 27 c CB 2.734 45.248 42.510 0.006 0.000 2.048 27 c HN 0.492 9.097 8.230 0.624 0.000 0.470 28 S N 0.766 116.496 115.700 0.049 0.000 2.685 28 S HA 0.049 4.552 4.470 0.056 0.000 0.240 28 S C 0.139 174.771 174.600 0.052 0.000 0.967 28 S CA 0.626 58.853 58.200 0.045 0.000 1.009 28 S CB -0.320 62.890 63.200 0.017 0.000 0.776 28 S HN 0.179 8.489 8.310 -0.000 0.000 0.467 29 I N -3.306 117.323 120.570 0.098 0.000 5.684 29 I HA -0.404 3.889 4.170 0.206 0.000 0.129 29 I C -1.275 174.865 176.117 0.039 0.000 1.816 29 I CA 1.608 62.975 61.300 0.112 0.000 2.039 29 I CB -0.824 37.228 38.000 0.087 0.000 3.376 29 I HN 0.125 8.313 8.210 0.148 0.111 0.170 30 M N -0.536 119.049 119.600 -0.025 0.000 2.603 30 M HA 0.104 4.562 4.480 -0.037 0.000 0.380 30 M C 0.491 176.707 176.300 -0.139 0.000 1.158 30 M CA -0.172 55.093 55.300 -0.058 0.000 0.921 30 M CB 0.873 33.449 32.600 -0.040 0.000 1.417 30 M HN -0.352 7.864 8.290 -0.036 0.052 0.523 31 G N -0.126 108.516 108.800 -0.263 0.000 2.180 31 G HA2 -0.322 3.182 3.960 -0.760 0.000 0.263 31 G HA3 -0.322 3.439 3.960 -0.332 0.000 0.263 31 G C -1.177 173.533 174.900 -0.316 0.000 0.989 31 G CA 1.049 45.893 45.100 -0.427 0.000 0.692 31 G HN 0.125 8.261 8.290 -0.258 0.000 0.526 32 T N -4.380 110.044 114.554 -0.217 0.000 2.858 32 T HA 0.266 4.522 4.350 -0.156 0.000 0.285 32 T C -0.971 173.665 174.700 -0.107 0.000 1.052 32 T CA -2.993 59.021 62.100 -0.144 0.000 1.009 32 T CB 1.456 70.271 68.868 -0.090 0.000 1.241 32 T HN -0.757 7.309 8.240 -0.186 0.063 0.542 33 N N -3.420 115.240 118.700 -0.067 0.000 2.710 33 N HA -0.452 4.277 4.740 -0.018 0.000 0.249 33 N C -0.740 174.752 175.510 -0.031 0.000 1.059 33 N CA 1.202 54.233 53.050 -0.030 0.000 0.720 33 N CB -0.963 37.519 38.487 -0.008 0.000 0.983 33 N HN 0.355 8.697 8.380 -0.064 0.000 0.544 34 c N -1.843 116.716 118.600 -0.068 0.000 2.632 34 c HA -0.078 4.626 4.570 0.009 -0.129 0.415 34 c C -0.211 173.880 174.090 0.001 0.000 1.332 34 c CA 1.123 57.428 56.329 -0.040 0.000 1.874 34 c CB -1.152 41.276 42.510 -0.137 0.000 2.596 34 c HN 0.136 8.289 8.230 -0.098 0.018 0.590 35 E N 3.991 124.200 120.200 0.015 0.000 2.372 35 E HA 0.257 4.843 4.350 0.002 -0.234 0.279 35 E C -1.738 174.824 176.600 -0.063 0.000 0.946 35 E CA -1.188 55.197 56.400 -0.025 0.000 0.769 35 E CB 5.444 35.109 29.700 -0.058 0.000 1.230 35 E HN 0.100 8.486 8.360 0.043 0.000 0.442 36 c N 3.284 121.850 118.600 -0.057 0.000 2.373 36 c HA 0.062 4.774 4.570 -0.049 -0.172 0.354 36 c C -0.670 173.321 174.090 -0.165 0.000 1.249 36 c CA 0.313 56.602 56.329 -0.066 0.000 1.784 36 c CB -0.788 41.715 42.510 -0.012 0.000 2.408 36 c HN 0.513 8.606 8.230 -0.025 0.122 0.542 37 K N 6.387 126.659 120.400 -0.214 0.000 2.159 37 K HA 0.530 4.607 4.320 -0.404 0.000 0.266 37 K C -1.753 174.799 176.600 -0.080 0.000 0.975 37 K CA -2.295 53.820 56.287 -0.286 0.000 0.865 37 K CB 2.081 34.361 32.500 -0.366 0.000 1.087 37 K HN -0.162 7.994 8.250 -0.156 0.000 0.446 38 P HA 0.100 4.531 4.420 0.019 0.000 0.277 38 P C -0.462 176.856 177.300 0.029 0.000 1.271 38 P CA -0.828 62.294 63.100 0.037 0.000 0.795 38 P CB 0.792 32.540 31.700 0.081 0.000 1.101 39 R N -0.438 120.077 120.500 0.024 0.000 4.609 39 R HA 0.045 4.392 4.340 0.012 0.000 0.235 39 R C -0.422 175.896 176.300 0.029 0.000 1.836 39 R CA -0.266 55.844 56.100 0.018 0.000 1.564 39 R CB -1.708 28.597 30.300 0.008 0.000 1.382 39 R HN 0.362 8.646 8.270 0.023 0.000 0.776 40 L N -0.739 120.512 121.223 0.047 0.000 2.616 40 L HA 0.112 4.473 4.340 0.034 0.000 0.229 40 L C -0.031 176.867 176.870 0.047 0.000 1.110 40 L CA 0.187 55.056 54.840 0.047 0.000 0.884 40 L CB 1.232 43.329 42.059 0.062 0.000 1.115 40 L HN -0.461 7.720 8.230 0.060 0.086 0.481 41 I N 0.192 120.792 120.570 0.049 0.000 2.862 41 I HA 0.143 4.336 4.170 0.038 0.000 0.285 41 I C -0.812 175.322 176.117 0.028 0.000 1.339 41 I CA -1.202 60.124 61.300 0.044 0.000 1.002 41 I CB -0.115 37.925 38.000 0.067 0.000 1.618 41 I HN -0.443 7.750 8.210 0.049 0.047 0.593 42 M N 1.666 121.277 119.600 0.019 0.000 1.722 42 M HA -0.208 4.275 4.480 0.006 0.000 0.130 42 M C 0.418 176.723 176.300 0.009 0.000 1.163 42 M CA 0.803 56.109 55.300 0.010 0.000 0.587 42 M CB 0.204 32.809 32.600 0.007 0.000 0.913 42 M HN -0.413 7.889 8.290 0.020 0.000 0.257 43 E N -1.442 118.760 120.200 0.004 0.000 3.708 43 E HA -0.336 4.015 4.350 0.000 0.000 0.258 43 E C -0.846 175.758 176.600 0.006 0.000 1.518 43 E CA 1.002 57.404 56.400 0.004 0.000 2.318 43 E CB 0.089 29.792 29.700 0.006 0.000 2.071 43 E HN 0.203 8.564 8.360 0.001 0.000 0.451 44 G N -1.764 107.042 108.800 0.008 0.000 3.329 44 G HA2 0.238 4.207 3.960 0.015 0.000 0.313 44 G HA3 0.238 4.203 3.960 0.009 0.000 0.313 44 G C -0.976 173.933 174.900 0.016 0.000 1.611 44 G CA -0.837 44.270 45.100 0.012 0.000 0.991 44 G HN 0.189 8.484 8.290 0.008 0.000 0.508 45 L N 0.024 121.259 121.223 0.021 0.000 2.589 45 L HA -0.416 3.937 4.340 0.022 0.000 0.229 45 L C 0.977 177.857 176.870 0.017 0.000 1.428 45 L CA 2.480 57.333 54.840 0.022 0.000 0.777 45 L CB 0.017 42.093 42.059 0.028 0.000 1.157 45 L HN 0.188 8.432 8.230 0.024 0.000 0.403 46 G N -4.013 104.797 108.800 0.017 0.000 3.882 46 G HA2 -0.076 3.891 3.960 0.012 0.000 0.283 46 G HA3 -0.076 3.892 3.960 0.014 0.000 0.283 46 G C -0.131 174.776 174.900 0.011 0.000 1.283 46 G CA -1.010 44.098 45.100 0.013 0.000 1.402 46 G HN -0.061 8.239 8.290 0.019 0.002 0.618 47 L N -0.781 120.448 121.223 0.009 0.000 3.547 47 L HA -0.526 3.817 4.340 0.006 0.000 0.055 47 L C 0.152 177.026 176.870 0.006 0.000 4.230 47 L CA 2.061 56.905 54.840 0.007 0.000 0.848 47 L CB -0.890 41.172 42.059 0.005 0.000 3.418 47 L HN -0.292 7.865 8.230 0.010 0.079 0.681 48 A N 0.000 122.824 122.820 0.006 0.000 2.254 48 A HA 0.000 4.323 4.320 0.005 0.000 0.244 48 A CA 0.000 52.041 52.037 0.006 0.000 0.836 48 A CB 0.000 19.003 19.000 0.005 0.000 0.831 48 A HN 0.000 8.154 8.150 0.006 0.000 0.486