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 2pya_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLSCKICGY IYDEDEGDPD NGISPGTKFE DLPDDWVCPL CGSPKSEFER DATA SEQUENCE IE 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 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 2 A C 0.000 177.565 177.584 -0.031 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N -1.690 118.689 120.400 -0.035 0.000 2.375 3 K HA 0.995 5.473 4.320 -0.042 -0.183 0.249 3 K C -1.394 175.198 176.600 -0.014 0.000 0.942 3 K CA -1.652 54.613 56.287 -0.037 0.000 0.806 3 K CB 3.638 36.105 32.500 -0.054 0.000 1.227 3 K HN 0.278 8.509 8.250 -0.033 0.000 0.430 4 L N 1.558 122.812 121.223 0.050 0.000 2.436 4 L HA 0.549 5.026 4.340 0.005 -0.135 0.268 4 L C -1.535 175.450 176.870 0.192 0.000 0.974 4 L CA -0.576 54.313 54.840 0.081 0.000 0.826 4 L CB 3.744 45.810 42.059 0.012 0.000 1.291 4 L HN 0.589 8.869 8.230 0.084 0.000 0.406 5 S N 0.897 116.640 115.700 0.072 0.000 2.537 5 S HA 0.328 4.806 4.470 0.014 0.000 0.275 5 S C -0.330 174.139 174.600 -0.220 0.000 1.272 5 S CA -1.379 56.815 58.200 -0.010 0.000 1.050 5 S CB 0.699 63.869 63.200 -0.050 0.000 0.961 5 S HN 0.283 8.609 8.310 0.026 0.000 0.496 6 C N 5.994 125.042 119.300 -0.420 0.000 2.629 6 C HA -0.062 3.395 4.460 -1.672 0.000 0.410 6 C C 1.588 176.355 174.990 -0.372 0.000 1.339 6 C CA 0.740 59.233 59.018 -0.875 0.000 1.810 6 C CB -0.826 26.634 27.740 -0.467 0.000 2.549 6 C HN 0.201 8.341 8.230 -0.150 0.000 0.589 7 K N 8.946 129.155 120.400 -0.318 0.000 2.283 7 K HA -0.104 4.141 4.320 -0.125 0.000 0.202 7 K C 0.312 176.850 176.600 -0.104 0.000 1.048 7 K CA 1.950 58.147 56.287 -0.151 0.000 0.948 7 K CB 0.212 32.654 32.500 -0.098 0.000 0.742 7 K HN 0.540 8.549 8.250 -0.402 0.000 0.458 8 I N -2.024 118.477 120.570 -0.114 0.000 3.941 8 I HA 0.012 4.153 4.170 -0.047 0.000 0.321 8 I C 0.142 176.236 176.117 -0.038 0.000 1.284 8 I CA -0.478 60.785 61.300 -0.061 0.000 1.226 8 I CB 0.011 37.980 38.000 -0.052 0.000 1.045 8 I HN -0.233 7.814 8.210 -0.170 0.061 0.420 9 C N -2.495 116.784 119.300 -0.034 0.000 3.316 9 C HA 0.434 4.896 4.460 0.004 0.000 0.360 9 C C 0.686 175.693 174.990 0.029 0.000 1.560 9 C CA -1.807 57.217 59.018 0.009 0.000 1.229 9 C CB 2.641 30.400 27.740 0.032 0.000 1.823 9 C HN -0.850 7.342 8.230 -0.063 0.000 0.440 10 G N -1.712 107.125 108.800 0.060 0.000 2.848 10 G HA2 -0.124 3.855 3.960 0.031 0.000 0.208 10 G HA3 -0.124 3.871 3.960 0.058 0.000 0.208 10 G C -0.459 174.507 174.900 0.109 0.000 1.152 10 G CA 0.062 45.200 45.100 0.062 0.000 0.789 10 G HN 0.092 8.419 8.290 0.062 0.000 0.531 11 Y N 2.023 122.352 120.300 0.049 0.000 2.578 11 Y HA -0.212 4.410 4.550 0.120 0.000 0.339 11 Y C -1.737 174.259 175.900 0.161 0.000 1.231 11 Y CA 0.135 58.310 58.100 0.126 0.000 1.461 11 Y CB 1.211 39.787 38.460 0.193 0.000 1.323 11 Y HN -0.920 7.453 8.280 0.263 0.065 0.590 12 I N 6.335 126.533 120.570 -0.620 0.000 2.447 12 I HA 0.168 4.409 4.170 -0.137 -0.154 0.287 12 I C -1.464 174.232 176.117 -0.701 0.000 1.023 12 I CA -1.015 60.043 61.300 -0.403 0.000 1.083 12 I CB 2.185 40.056 38.000 -0.215 0.000 1.245 12 I HN 0.045 7.741 8.210 -0.857 0.000 0.434 13 Y N 9.335 129.501 120.300 -0.222 0.000 2.452 13 Y HA -0.008 4.509 4.550 -0.056 0.000 0.348 13 Y C -2.284 173.594 175.900 -0.037 0.000 0.985 13 Y CA -0.811 57.281 58.100 -0.014 0.000 1.214 13 Y CB 1.318 39.901 38.460 0.205 0.000 1.136 13 Y HN 0.471 8.923 8.280 0.287 0.000 0.523 14 D N 8.990 129.017 120.400 -0.622 0.000 2.280 14 D HA 0.261 4.841 4.640 -0.299 -0.119 0.236 14 D C 0.155 176.046 176.300 -0.681 0.000 1.082 14 D CA -1.916 51.809 54.000 -0.458 0.000 0.834 14 D CB 1.832 42.471 40.800 -0.268 0.000 1.100 14 D HN 0.296 8.293 8.370 -0.621 0.000 0.486 15 E N 6.118 126.068 120.200 -0.417 0.000 2.171 15 E HA -0.401 3.888 4.350 -0.285 -0.109 0.197 15 E C 1.738 178.231 176.600 -0.178 0.000 0.997 15 E CA 2.833 59.093 56.400 -0.234 0.000 0.810 15 E CB 0.145 29.845 29.700 -0.000 0.000 0.738 15 E HN 0.250 8.462 8.360 -0.247 0.000 0.467 16 D N -2.399 117.907 120.400 -0.157 0.000 2.312 16 D HA -0.161 4.435 4.640 -0.072 0.000 0.211 16 D C 1.364 177.601 176.300 -0.105 0.000 0.964 16 D CA 2.726 56.665 54.000 -0.101 0.000 0.877 16 D CB -0.113 40.643 40.800 -0.074 0.000 0.924 16 D HN -0.134 8.676 8.370 -0.165 -0.539 0.515 17 E N -2.729 117.369 120.200 -0.169 0.000 2.216 17 E HA 0.053 4.361 4.350 -0.069 0.000 0.192 17 E C 0.947 177.497 176.600 -0.082 0.000 0.973 17 E CA -0.017 56.312 56.400 -0.120 0.000 0.851 17 E CB 0.957 30.582 29.700 -0.126 0.000 0.804 17 E HN -0.434 7.618 8.360 -0.247 0.159 0.477 18 G N -0.572 108.128 108.800 -0.167 0.000 2.601 18 G HA2 -0.414 3.623 3.960 0.128 0.000 0.261 18 G HA3 -0.414 3.724 3.960 0.083 -0.129 0.261 18 G C -1.944 173.085 174.900 0.215 0.000 1.289 18 G CA 0.087 45.213 45.100 0.044 0.000 0.920 18 G HN -0.434 7.667 8.290 -0.315 0.000 0.571 19 D N -0.048 120.547 120.400 0.324 0.000 2.735 19 D HA 0.551 5.414 4.640 0.373 0.000 0.291 19 D C -1.121 175.321 176.300 0.237 0.000 1.205 19 D CA -2.450 51.782 54.000 0.386 0.000 0.777 19 D CB 0.035 41.217 40.800 0.636 0.000 1.234 19 D HN -0.433 8.097 8.370 0.267 0.000 0.520 20 P HA -0.051 4.547 4.420 0.104 -0.116 0.219 20 P C 1.209 178.566 177.300 0.094 0.000 1.150 20 P CA 1.402 64.568 63.100 0.109 0.000 0.814 20 P CB 0.422 32.170 31.700 0.080 0.000 0.787 21 D N -2.802 117.657 120.400 0.097 0.000 2.218 21 D HA -0.150 4.524 4.640 0.056 0.000 0.204 21 D C 0.518 176.854 176.300 0.061 0.000 0.976 21 D CA 2.119 56.160 54.000 0.067 0.000 0.853 21 D CB -0.188 40.647 40.800 0.058 0.000 0.939 21 D HN 0.505 8.921 8.370 0.114 0.023 0.481 22 N N -2.551 116.201 118.700 0.086 0.000 2.214 22 N HA 0.069 4.835 4.740 0.045 0.000 0.214 22 N C -0.189 175.380 175.510 0.098 0.000 1.132 22 N CA -0.045 53.050 53.050 0.076 0.000 0.856 22 N CB 0.713 39.237 38.487 0.062 0.000 1.020 22 N HN -0.682 7.732 8.380 0.118 0.037 0.509 23 G N -0.133 108.724 108.800 0.095 0.000 2.130 23 G HA2 -0.408 3.590 3.960 0.063 0.000 0.216 23 G HA3 -0.408 3.593 3.960 0.068 0.000 0.216 23 G C -0.936 174.017 174.900 0.089 0.000 0.999 23 G CA 0.149 45.296 45.100 0.078 0.000 0.686 23 G HN -0.399 7.769 8.290 0.094 0.178 0.515 24 I N 1.965 122.608 120.570 0.122 0.000 2.354 24 I HA 0.274 4.483 4.170 0.065 0.000 0.286 24 I C -0.857 175.317 176.117 0.095 0.000 1.007 24 I CA -2.418 58.944 61.300 0.104 0.000 1.167 24 I CB -0.275 37.807 38.000 0.136 0.000 1.320 24 I HN -0.450 7.848 8.210 0.148 0.000 0.458 25 S N 8.436 124.170 115.700 0.058 0.000 2.579 25 S HA 0.162 4.661 4.470 0.049 0.000 0.275 25 S C -1.710 172.916 174.600 0.044 0.000 1.345 25 S CA -1.591 56.637 58.200 0.046 0.000 1.031 25 S CB -0.746 62.470 63.200 0.027 0.000 0.892 25 S HN 0.378 8.714 8.310 0.043 0.000 0.529 26 P HA -0.335 4.175 4.420 -0.006 -0.094 0.265 26 P C 0.156 177.457 177.300 0.002 0.000 1.187 26 P CA 1.282 64.385 63.100 0.005 0.000 0.766 26 P CB -0.043 31.656 31.700 -0.001 0.000 0.820 27 G N 2.702 111.495 108.800 -0.012 0.000 2.175 27 G HA2 -0.406 3.575 3.960 -0.015 0.000 0.244 27 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.244 27 G C -0.352 174.556 174.900 0.014 0.000 0.982 27 G CA -0.095 45.002 45.100 -0.005 0.000 0.641 27 G HN 0.306 8.576 8.290 -0.033 0.000 0.527 28 T N 5.133 119.709 114.554 0.038 0.000 2.779 28 T HA -0.122 4.235 4.350 0.013 0.000 0.296 28 T C -0.093 174.663 174.700 0.094 0.000 0.938 28 T CA 0.990 63.116 62.100 0.043 0.000 1.119 28 T CB 0.132 69.019 68.868 0.031 0.000 0.891 28 T HN -0.622 7.582 8.240 0.043 0.062 0.526 29 K N 7.475 127.901 120.400 0.044 0.000 2.319 29 K HA -0.161 4.336 4.320 0.130 -0.099 0.265 29 K C 0.986 177.614 176.600 0.048 0.000 1.000 29 K CA 0.392 56.727 56.287 0.080 0.000 0.943 29 K CB 0.355 32.879 32.500 0.041 0.000 0.950 29 K HN 0.631 8.889 8.250 0.014 0.000 0.485 30 F N 4.662 124.581 119.950 -0.051 0.000 2.120 30 F HA -0.396 3.844 4.527 -0.478 0.000 0.300 30 F C 1.354 177.019 175.800 -0.225 0.000 1.095 30 F CA 4.060 61.917 58.000 -0.239 0.000 1.249 30 F CB 0.490 39.410 39.000 -0.135 0.000 0.995 30 F HN 0.491 9.332 8.300 0.304 -0.358 0.480 31 E N -3.192 116.972 120.200 -0.060 0.000 2.209 31 E HA -0.330 3.915 4.350 -0.174 0.000 0.196 31 E C 0.178 176.656 176.600 -0.204 0.000 0.993 31 E CA 2.118 58.441 56.400 -0.128 0.000 0.819 31 E CB -0.779 28.915 29.700 -0.009 0.000 0.745 31 E HN 0.393 8.798 8.360 0.094 0.011 0.477 32 D N -1.989 118.291 120.400 -0.199 0.000 2.349 32 D HA 0.039 4.588 4.640 -0.151 0.000 0.214 32 D C 0.096 176.239 176.300 -0.261 0.000 1.063 32 D CA 0.120 54.013 54.000 -0.178 0.000 0.847 32 D CB 0.528 41.265 40.800 -0.106 0.000 0.933 32 D HN -0.494 7.611 8.370 -0.173 0.162 0.513 33 L N 1.465 122.419 121.223 -0.449 0.000 2.490 33 L HA 0.045 4.101 4.340 -0.473 0.000 0.274 33 L C -1.239 175.433 176.870 -0.330 0.000 1.201 33 L CA -0.946 53.566 54.840 -0.547 0.000 0.869 33 L CB -0.536 40.889 42.059 -1.056 0.000 1.123 33 L HN -0.758 7.046 8.230 -0.525 0.111 0.484 34 P HA 0.037 4.402 4.420 -0.092 0.000 0.270 34 P C -0.215 177.054 177.300 -0.052 0.000 1.223 34 P CA -0.525 62.529 63.100 -0.075 0.000 0.785 34 P CB 0.780 32.474 31.700 -0.011 0.000 0.923 35 D N -0.548 119.823 120.400 -0.047 0.000 2.178 35 D HA -0.290 4.305 4.640 -0.075 0.000 0.201 35 D C 0.797 177.096 176.300 -0.001 0.000 0.980 35 D CA 3.046 57.021 54.000 -0.041 0.000 0.842 35 D CB -0.371 40.409 40.800 -0.033 0.000 0.948 35 D HN 0.335 8.675 8.370 -0.049 0.000 0.472 36 D N -3.604 116.805 120.400 0.015 0.000 2.328 36 D HA -0.029 4.618 4.640 0.010 0.000 0.221 36 D C -0.539 175.775 176.300 0.023 0.000 1.072 36 D CA -0.322 53.687 54.000 0.015 0.000 0.850 36 D CB -0.007 40.792 40.800 -0.002 0.000 0.922 36 D HN -0.192 8.159 8.370 0.009 0.024 0.516 37 W N 2.582 123.806 121.300 -0.126 0.000 2.210 37 W HA -0.294 4.293 4.660 -0.122 0.000 0.330 37 W C -2.124 174.317 176.519 -0.130 0.000 1.334 37 W CA 2.026 59.280 57.345 -0.152 0.000 1.227 37 W CB 0.353 29.668 29.460 -0.242 0.000 1.178 37 W HN -0.313 7.810 8.180 0.162 0.155 0.560 38 V N -0.560 118.791 119.914 -0.939 0.000 3.102 38 V HA 0.321 4.227 4.120 -0.520 -0.098 0.312 38 V C -1.589 173.668 176.094 -1.396 0.000 1.135 38 V CA -3.394 58.412 62.300 -0.823 0.000 1.022 38 V CB 3.238 34.838 31.823 -0.372 0.000 1.056 38 V HN -0.324 7.177 8.190 -1.150 0.000 0.436 39 C N 3.366 122.272 119.300 -0.656 0.000 2.538 39 C HA 0.009 4.204 4.460 -0.441 0.000 0.408 39 C C 0.909 175.577 174.990 -0.538 0.000 1.421 39 C CA -0.940 57.834 59.018 -0.407 0.000 1.642 39 C CB -0.085 27.704 27.740 0.082 0.000 2.553 39 C HN 0.306 8.376 8.230 -0.267 0.000 0.604 40 P HA -0.089 4.109 4.420 -0.371 0.000 0.223 40 P C -0.761 176.368 177.300 -0.285 0.000 1.151 40 P CA 1.911 64.752 63.100 -0.431 0.000 0.787 40 P CB -0.021 31.456 31.700 -0.373 0.000 0.788 41 L N -3.866 117.198 121.223 -0.265 0.000 2.286 41 L HA 0.119 4.401 4.340 -0.096 0.000 0.203 41 L C 0.998 177.818 176.870 -0.083 0.000 1.068 41 L CA 1.154 55.925 54.840 -0.116 0.000 0.811 41 L CB 0.571 42.614 42.059 -0.028 0.000 0.989 41 L HN -0.143 7.832 8.230 -0.352 0.044 0.467 42 C N -5.796 113.454 119.300 -0.083 0.000 3.491 42 C HA 0.470 4.901 4.460 -0.049 0.000 0.298 42 C C 1.181 176.131 174.990 -0.068 0.000 1.424 42 C CA -1.843 57.142 59.018 -0.055 0.000 1.772 42 C CB 2.242 29.965 27.740 -0.027 0.000 2.447 42 C HN -0.345 7.824 8.230 -0.102 0.000 0.670 43 G N 2.473 111.205 108.800 -0.113 0.000 2.162 43 G HA2 -0.412 3.499 3.960 -0.177 0.000 0.260 43 G HA3 -0.412 3.489 3.960 -0.098 0.000 0.260 43 G C -0.325 174.531 174.900 -0.073 0.000 0.976 43 G CA 0.632 45.660 45.100 -0.121 0.000 0.655 43 G HN -0.082 8.118 8.290 -0.150 0.000 0.533 44 S N 1.532 117.223 115.700 -0.016 0.000 2.576 44 S HA 0.167 4.656 4.470 0.031 0.000 0.276 44 S C -1.333 173.353 174.600 0.144 0.000 1.339 44 S CA -0.587 57.645 58.200 0.055 0.000 1.039 44 S CB 0.585 63.815 63.200 0.051 0.000 0.902 44 S HN -0.641 7.605 8.310 -0.017 0.054 0.516 45 P HA 0.269 4.757 4.420 0.114 0.000 0.277 45 P C 1.156 178.691 177.300 0.391 0.000 1.271 45 P CA -0.869 62.341 63.100 0.183 0.000 0.795 45 P CB 1.298 33.066 31.700 0.114 0.000 1.101 46 K N -0.529 120.072 120.400 0.335 0.000 2.152 46 K HA -0.399 4.261 4.320 0.566 0.000 0.206 46 K C 2.050 178.961 176.600 0.519 0.000 1.048 46 K CA 4.078 60.623 56.287 0.429 0.000 0.933 46 K CB -0.697 31.856 32.500 0.088 0.000 0.721 46 K HN 0.504 8.889 8.250 0.226 0.000 0.447 47 S N -4.592 111.298 115.700 0.318 0.000 2.500 47 S HA -0.256 4.364 4.470 0.250 0.000 0.239 47 S C 0.244 174.987 174.600 0.238 0.000 0.989 47 S CA 2.385 60.733 58.200 0.246 0.000 0.951 47 S CB -1.137 62.153 63.200 0.150 0.000 0.759 47 S HN 0.222 8.659 8.310 0.250 0.024 0.523 48 E N -0.424 119.951 120.200 0.290 0.000 2.444 48 E HA 0.230 4.636 4.350 0.093 0.000 0.191 48 E C -1.610 175.017 176.600 0.045 0.000 1.041 48 E CA -1.200 55.287 56.400 0.145 0.000 0.883 48 E CB 0.030 29.772 29.700 0.071 0.000 1.024 48 E HN -0.474 7.949 8.360 0.384 0.167 0.470 49 F N -0.522 119.528 119.950 0.165 0.000 2.450 49 F HA 0.492 5.276 4.527 0.106 -0.193 0.332 49 F C 0.100 175.879 175.800 -0.035 0.000 1.093 49 F CA -0.941 57.119 58.000 0.101 0.000 1.003 49 F CB 2.734 41.828 39.000 0.156 0.000 1.151 49 F HN -0.670 7.897 8.300 0.566 0.072 0.474 50 E N 1.562 121.781 120.200 0.032 0.000 2.314 50 E HA 0.312 4.633 4.350 -0.048 0.000 0.272 50 E C -1.023 175.542 176.600 -0.060 0.000 0.884 50 E CA -2.190 54.191 56.400 -0.032 0.000 0.753 50 E CB 3.360 33.047 29.700 -0.021 0.000 1.213 50 E HN 0.410 8.780 8.360 0.017 0.000 0.432 51 R N 2.650 123.094 120.500 -0.092 0.000 2.640 51 R HA -0.070 4.379 4.340 -0.091 -0.163 0.270 51 R C 0.118 176.391 176.300 -0.044 0.000 1.024 51 R CA 1.096 57.149 56.100 -0.078 0.000 1.085 51 R CB -0.008 30.250 30.300 -0.069 0.000 0.963 51 R HN 0.400 8.609 8.270 -0.100 0.000 0.426 52 I N -0.547 120.002 120.570 -0.036 0.000 3.042 52 I HA 0.525 4.679 4.170 -0.027 0.000 0.310 52 I C -0.820 175.280 176.117 -0.028 0.000 1.117 52 I CA -2.448 58.834 61.300 -0.029 0.000 1.003 52 I CB 3.472 41.456 38.000 -0.028 0.000 1.228 52 I HN 0.150 8.338 8.210 -0.038 0.000 0.443 53 E N 0.000 120.185 120.200 -0.025 0.000 2.725 53 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 53 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 53 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 53 E HN 0.000 8.346 8.360 -0.023 0.000 0.440