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 1pgy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALVDEVKDME IARLMSLGLS IEEATEFYEN DVTYERYLEI LKSKQKE 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 A HA 0.000 4.331 4.320 0.019 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 L N 1.827 123.064 121.223 0.024 0.000 3.016 2 L HA 0.265 4.624 4.340 0.031 0.000 0.267 2 L C 0.047 176.932 176.870 0.025 0.000 1.182 2 L CA 0.209 55.064 54.840 0.025 0.000 0.997 2 L CB 1.013 43.083 42.059 0.019 0.000 1.354 2 L HN -0.031 8.210 8.230 0.020 0.000 0.569 3 V N 2.124 122.052 119.914 0.023 0.000 2.843 3 V HA 0.006 4.137 4.120 0.018 0.000 0.305 3 V C 1.267 177.378 176.094 0.027 0.000 1.065 3 V CA 0.439 62.751 62.300 0.021 0.000 1.116 3 V CB 1.464 33.296 31.823 0.015 0.000 0.968 3 V HN -0.658 7.546 8.190 0.023 0.000 0.487 4 D N 7.289 127.704 120.400 0.025 0.000 2.221 4 D HA -0.335 4.329 4.640 0.041 0.000 0.204 4 D C 1.419 177.736 176.300 0.027 0.000 0.982 4 D CA 3.027 57.046 54.000 0.030 0.000 0.857 4 D CB 0.077 40.892 40.800 0.024 0.000 0.934 4 D HN 0.466 8.848 8.370 0.020 0.000 0.475 5 E N -0.938 119.272 120.200 0.017 0.000 2.160 5 E HA -0.284 4.067 4.350 0.002 0.000 0.195 5 E C 2.226 178.829 176.600 0.005 0.000 0.991 5 E CA 2.828 59.231 56.400 0.006 0.000 0.810 5 E CB -0.347 29.354 29.700 0.002 0.000 0.742 5 E HN 0.353 8.698 8.360 0.015 0.025 0.466 6 V N -0.508 119.419 119.914 0.021 0.000 2.261 6 V HA -0.446 3.680 4.120 0.011 0.000 0.246 6 V C 1.584 177.704 176.094 0.043 0.000 1.047 6 V CA 4.215 66.534 62.300 0.031 0.000 1.015 6 V CB -0.766 31.091 31.823 0.056 0.000 0.642 6 V HN -0.259 7.815 8.190 0.027 0.132 0.446 7 K N 0.246 120.697 120.400 0.085 0.000 2.020 7 K HA -0.381 4.103 4.320 0.273 0.000 0.212 7 K C 2.220 178.832 176.600 0.019 0.000 1.050 7 K CA 3.477 59.848 56.287 0.140 0.000 0.929 7 K CB -0.443 32.149 32.500 0.153 0.000 0.714 7 K HN -0.582 7.713 8.250 0.076 0.000 0.443 8 D N -0.797 119.604 120.400 0.002 0.000 2.117 8 D HA -0.277 4.349 4.640 -0.024 0.000 0.197 8 D C 2.286 178.538 176.300 -0.079 0.000 0.987 8 D CA 3.359 57.341 54.000 -0.030 0.000 0.829 8 D CB 0.190 40.982 40.800 -0.013 0.000 0.961 8 D HN -0.415 7.967 8.370 0.021 0.000 0.460 9 M N 0.311 119.861 119.600 -0.084 0.000 2.086 9 M HA -0.452 3.967 4.480 -0.102 0.000 0.261 9 M C 2.204 178.387 176.300 -0.195 0.000 1.067 9 M CA 4.243 59.475 55.300 -0.115 0.000 1.116 9 M CB 0.279 32.827 32.600 -0.087 0.000 1.348 9 M HN -0.032 8.226 8.290 -0.053 0.000 0.407 10 E N -1.177 118.869 120.200 -0.257 0.000 2.153 10 E HA -0.297 3.844 4.350 -0.348 0.000 0.194 10 E C 2.862 179.100 176.600 -0.603 0.000 0.988 10 E CA 3.067 59.190 56.400 -0.462 0.000 0.811 10 E CB -0.240 29.081 29.700 -0.631 0.000 0.746 10 E HN -0.355 7.895 8.360 -0.182 0.000 0.466 11 I N 0.072 120.360 120.570 -0.470 0.000 2.286 11 I HA -0.541 3.449 4.170 -0.300 0.000 0.245 11 I C 1.596 177.631 176.117 -0.136 0.000 1.104 11 I CA 3.851 64.996 61.300 -0.259 0.000 1.397 11 I CB -0.236 37.699 38.000 -0.109 0.000 1.072 11 I HN -0.017 7.869 8.210 -0.360 0.108 0.417 12 A N -0.419 122.324 122.820 -0.127 0.000 1.972 12 A HA -0.327 3.958 4.320 -0.058 0.000 0.219 12 A C 1.887 179.417 177.584 -0.090 0.000 1.169 12 A CA 3.030 55.014 52.037 -0.089 0.000 0.635 12 A CB -0.830 18.118 19.000 -0.087 0.000 0.810 12 A HN 0.215 8.281 8.150 -0.140 0.000 0.446 13 R N -2.144 118.263 120.500 -0.156 0.000 2.105 13 R HA -0.314 3.911 4.340 -0.192 0.000 0.239 13 R C 2.210 178.579 176.300 0.115 0.000 1.135 13 R CA 3.003 59.002 56.100 -0.168 0.000 0.967 13 R CB -0.629 29.362 30.300 -0.516 0.000 0.861 13 R HN -0.431 7.705 8.270 -0.208 0.010 0.442 14 L N -0.977 120.319 121.223 0.121 0.000 2.012 14 L HA -0.311 4.230 4.340 0.335 0.000 0.210 14 L C 2.594 179.529 176.870 0.107 0.000 1.073 14 L CA 2.715 57.652 54.840 0.161 0.000 0.748 14 L CB -0.518 41.562 42.059 0.035 0.000 0.891 14 L HN -0.839 7.290 8.230 -0.000 0.102 0.431 15 M N -1.381 118.246 119.600 0.046 0.000 2.213 15 M HA -0.483 4.014 4.480 0.028 0.000 0.263 15 M C 2.435 178.762 176.300 0.044 0.000 1.062 15 M CA 3.629 58.947 55.300 0.030 0.000 1.105 15 M CB -0.110 32.492 32.600 0.004 0.000 1.385 15 M HN -0.564 7.736 8.290 0.017 0.000 0.417 16 S N -0.278 115.454 115.700 0.054 0.000 2.382 16 S HA -0.284 4.209 4.470 0.039 0.000 0.228 16 S C 1.556 176.214 174.600 0.096 0.000 1.027 16 S CA 2.562 60.799 58.200 0.061 0.000 0.991 16 S CB 0.034 63.263 63.200 0.049 0.000 0.823 16 S HN -0.628 7.709 8.310 0.044 0.000 0.469 17 L N -0.757 120.558 121.223 0.153 0.000 2.240 17 L HA -0.037 4.376 4.340 0.122 0.000 0.211 17 L C 0.620 177.553 176.870 0.105 0.000 1.106 17 L CA 0.841 55.774 54.840 0.154 0.000 0.793 17 L CB 0.803 43.012 42.059 0.250 0.000 0.927 17 L HN -0.833 7.514 8.230 0.194 0.000 0.446 18 G N -0.519 108.332 108.800 0.086 0.000 3.055 18 G HA2 -0.313 3.667 3.960 0.033 0.000 0.654 18 G HA3 -0.313 3.670 3.960 0.039 0.000 0.654 18 G C -1.646 173.273 174.900 0.032 0.000 1.134 18 G CA -0.275 44.853 45.100 0.047 0.000 1.049 18 G HN -0.367 7.983 8.290 0.100 0.000 0.458 19 L N 2.215 123.444 121.223 0.011 0.000 2.389 19 L HA 0.310 4.616 4.340 -0.057 0.000 0.249 19 L C 0.347 177.194 176.870 -0.039 0.000 1.083 19 L CA -1.830 52.991 54.840 -0.032 0.000 0.876 19 L CB 2.534 44.571 42.059 -0.036 0.000 1.489 19 L HN -0.228 8.007 8.230 0.008 0.000 0.412 20 S N -0.220 115.441 115.700 -0.065 0.000 2.587 20 S HA 0.031 4.476 4.470 -0.041 0.000 0.252 20 S C -0.398 174.188 174.600 -0.023 0.000 1.282 20 S CA 0.416 58.587 58.200 -0.048 0.000 0.977 20 S CB 0.379 63.540 63.200 -0.065 0.000 1.015 20 S HN -0.092 8.155 8.310 -0.105 0.000 0.557 21 I N 0.362 120.924 120.570 -0.013 0.000 5.513 21 I HA 0.029 4.200 4.170 0.003 0.000 0.233 21 I C 1.609 177.735 176.117 0.015 0.000 0.920 21 I CA 0.986 62.287 61.300 0.001 0.000 1.843 21 I CB 0.629 38.629 38.000 -0.000 0.000 1.466 21 I HN -0.180 8.021 8.210 -0.016 0.000 0.469 22 E N 0.371 120.581 120.200 0.016 0.000 2.077 22 E HA -0.451 3.922 4.350 0.039 0.000 0.193 22 E C 2.091 178.714 176.600 0.038 0.000 0.989 22 E CA 3.593 60.010 56.400 0.029 0.000 0.800 22 E CB -0.302 29.410 29.700 0.021 0.000 0.746 22 E HN 0.136 8.502 8.360 0.010 0.000 0.452 23 E N -1.167 119.046 120.200 0.022 0.000 2.085 23 E HA -0.268 4.108 4.350 0.045 0.000 0.194 23 E C 2.054 178.683 176.600 0.049 0.000 0.994 23 E CA 3.092 59.508 56.400 0.026 0.000 0.801 23 E CB -0.782 28.911 29.700 -0.011 0.000 0.743 23 E HN 0.288 8.654 8.360 0.010 0.000 0.453 24 A N -2.207 120.623 122.820 0.016 0.000 1.917 24 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 24 A C 2.165 179.836 177.584 0.145 0.000 1.182 24 A CA 3.144 55.202 52.037 0.034 0.000 0.633 24 A CB -1.150 17.845 19.000 -0.008 0.000 0.819 24 A HN 0.172 8.317 8.150 -0.008 0.000 0.448 25 T N -1.493 113.152 114.554 0.151 0.000 2.652 25 T HA -0.488 4.122 4.350 0.433 0.000 0.267 25 T C 2.001 176.828 174.700 0.211 0.000 1.039 25 T CA 4.285 66.546 62.100 0.269 0.000 1.153 25 T CB -0.163 68.822 68.868 0.194 0.000 0.863 25 T HN -0.260 8.038 8.240 0.097 0.000 0.428 26 E N 1.664 121.929 120.200 0.108 0.000 2.070 26 E HA -0.393 3.944 4.350 -0.022 0.000 0.197 26 E C 2.187 178.808 176.600 0.035 0.000 1.004 26 E CA 3.568 59.992 56.400 0.040 0.000 0.805 26 E CB -0.377 29.352 29.700 0.049 0.000 0.744 26 E HN -0.735 7.684 8.360 0.099 0.000 0.451 27 F N 1.231 121.147 119.950 -0.057 0.000 2.069 27 F HA -0.462 4.021 4.527 -0.073 0.000 0.298 27 F C 1.380 177.111 175.800 -0.114 0.000 1.113 27 F CA 3.686 61.637 58.000 -0.081 0.000 1.214 27 F CB 0.172 39.123 39.000 -0.083 0.000 0.978 27 F HN -0.097 8.357 8.300 0.257 0.000 0.474 28 Y N -0.980 119.317 120.300 -0.006 0.000 2.040 28 Y HA -0.617 3.762 4.550 -0.286 0.000 0.275 28 Y C 1.557 177.438 175.900 -0.032 0.000 1.171 28 Y CA 2.647 60.682 58.100 -0.108 0.000 1.123 28 Y CB -0.763 37.669 38.460 -0.048 0.000 0.963 28 Y HN -0.009 8.440 8.280 0.281 0.000 0.493 29 E N -2.079 117.565 120.200 -0.927 0.000 2.150 29 E HA -0.344 3.637 4.350 -0.903 -0.172 0.193 29 E C 2.126 178.506 176.600 -0.365 0.000 0.985 29 E CA 2.343 58.272 56.400 -0.785 0.000 0.814 29 E CB -0.244 29.060 29.700 -0.660 0.000 0.752 29 E HN -0.659 7.171 8.360 -0.884 0.000 0.466 30 N N -1.972 116.549 118.700 -0.299 0.000 2.409 30 N HA -0.170 4.456 4.740 -0.191 0.000 0.179 30 N C 1.446 176.789 175.510 -0.277 0.000 1.032 30 N CA 2.230 55.132 53.050 -0.247 0.000 0.898 30 N CB 0.360 38.713 38.487 -0.223 0.000 0.971 30 N HN -0.282 7.838 8.380 -0.298 0.081 0.441 31 D N -2.445 117.750 120.400 -0.341 0.000 2.240 31 D HA 0.049 4.523 4.640 -0.277 0.000 0.206 31 D C 0.155 176.404 176.300 -0.086 0.000 0.963 31 D CA 1.889 55.729 54.000 -0.267 0.000 0.863 31 D CB 1.218 41.816 40.800 -0.337 0.000 0.973 31 D HN -0.153 7.965 8.370 -0.351 0.041 0.501 32 V N -4.143 115.742 119.914 -0.049 0.000 4.329 32 V HA -0.058 4.050 4.120 -0.020 0.000 0.350 32 V C -2.034 174.119 176.094 0.098 0.000 2.048 32 V CA 1.264 63.581 62.300 0.028 0.000 0.985 32 V CB -0.133 31.731 31.823 0.068 0.000 0.715 32 V HN -0.740 7.389 8.190 -0.102 0.000 0.448 33 T N -2.516 112.204 114.554 0.276 0.000 3.115 33 T HA 0.159 4.832 4.350 0.537 0.000 0.256 33 T C -1.338 173.735 174.700 0.622 0.000 0.970 33 T CA 1.260 63.623 62.100 0.439 0.000 1.010 33 T CB 1.465 70.489 68.868 0.260 0.000 1.151 33 T HN 0.078 8.448 8.240 0.217 0.000 0.479 34 Y N 0.112 120.586 120.300 0.291 0.000 2.284 34 Y HA -0.159 4.567 4.550 0.294 0.000 0.080 34 Y C -0.805 174.897 175.900 -0.330 0.000 1.009 34 Y CA 1.336 59.480 58.100 0.073 0.000 1.766 34 Y CB -0.214 38.273 38.460 0.045 0.000 1.084 34 Y HN -0.416 8.066 8.280 0.335 0.000 0.181 35 E N 1.450 121.317 120.200 -0.555 0.000 2.118 35 E HA -0.389 3.318 4.350 -1.071 0.000 0.195 35 E C 2.110 178.455 176.600 -0.425 0.000 0.992 35 E CA 3.416 59.435 56.400 -0.634 0.000 0.804 35 E CB -0.551 29.005 29.700 -0.240 0.000 0.741 35 E HN 0.267 8.600 8.360 -0.045 0.000 0.458 36 R N -2.030 118.331 120.500 -0.231 0.000 2.075 36 R HA -0.238 4.031 4.340 -0.118 0.000 0.232 36 R C 2.265 178.498 176.300 -0.113 0.000 1.126 36 R CA 3.106 59.130 56.100 -0.125 0.000 0.963 36 R CB 0.082 30.361 30.300 -0.034 0.000 0.858 36 R HN 0.281 8.443 8.270 -0.153 0.017 0.435 37 Y N -0.725 119.539 120.300 -0.060 0.000 2.263 37 Y HA -0.170 4.362 4.550 -0.030 0.000 0.292 37 Y C 1.383 177.264 175.900 -0.031 0.000 1.130 37 Y CA 0.995 59.081 58.100 -0.023 0.000 1.179 37 Y CB -1.072 37.415 38.460 0.046 0.000 0.998 37 Y HN -0.402 7.629 8.280 -0.236 0.108 0.532 38 L N 0.675 121.381 121.223 -0.863 0.000 2.013 38 L HA -0.553 3.583 4.340 -0.340 0.000 0.212 38 L C 1.626 178.370 176.870 -0.210 0.000 1.073 38 L CA 3.786 58.288 54.840 -0.564 0.000 0.753 38 L CB -0.296 41.266 42.059 -0.828 0.000 0.890 38 L HN 0.110 7.444 8.230 -1.494 0.000 0.432 39 E N -1.009 119.068 120.200 -0.204 0.000 2.077 39 E HA -0.371 3.923 4.350 -0.093 0.000 0.193 39 E C 2.705 179.286 176.600 -0.032 0.000 0.989 39 E CA 3.132 59.471 56.400 -0.102 0.000 0.800 39 E CB -0.023 29.617 29.700 -0.100 0.000 0.746 39 E HN -0.659 7.519 8.360 -0.302 0.000 0.452 40 I N -0.182 120.388 120.570 -0.001 0.000 2.252 40 I HA -0.431 3.756 4.170 0.027 0.000 0.245 40 I C 1.904 178.075 176.117 0.090 0.000 1.102 40 I CA 3.829 65.157 61.300 0.046 0.000 1.385 40 I CB 0.092 38.126 38.000 0.058 0.000 1.064 40 I HN -0.697 7.425 8.210 -0.019 0.077 0.414 41 L N -0.640 120.671 121.223 0.147 0.000 2.093 41 L HA -0.396 4.052 4.340 0.180 0.000 0.208 41 L C 2.076 179.003 176.870 0.094 0.000 1.085 41 L CA 3.316 58.260 54.840 0.173 0.000 0.755 41 L CB -0.271 41.959 42.059 0.284 0.000 0.904 41 L HN 0.119 8.446 8.230 0.161 0.000 0.435 42 K N -2.764 117.667 120.400 0.053 0.000 2.147 42 K HA -0.304 4.034 4.320 0.031 0.000 0.205 42 K C 1.263 177.877 176.600 0.023 0.000 1.049 42 K CA 2.620 58.922 56.287 0.025 0.000 0.936 42 K CB 0.024 32.522 32.500 -0.004 0.000 0.722 42 K HN -0.049 8.227 8.250 0.043 0.000 0.446 43 S N -1.288 114.427 115.700 0.025 0.000 2.343 43 S HA -0.128 4.351 4.470 0.015 0.000 0.219 43 S C 0.784 175.403 174.600 0.031 0.000 1.033 43 S CA 2.359 60.573 58.200 0.023 0.000 1.014 43 S CB 0.327 63.540 63.200 0.022 0.000 0.915 43 S HN -0.653 7.550 8.310 0.029 0.124 0.435 44 K N -0.894 119.534 120.400 0.047 0.000 2.244 44 K HA -0.109 4.235 4.320 0.041 0.000 0.242 44 K C -0.813 175.811 176.600 0.041 0.000 1.082 44 K CA 0.465 56.783 56.287 0.050 0.000 0.841 44 K CB 0.625 33.172 32.500 0.077 0.000 1.129 44 K HN -0.576 7.708 8.250 0.057 0.000 0.516 45 Q N -2.395 117.426 119.800 0.034 0.000 2.448 45 Q HA -0.274 4.076 4.340 0.017 0.000 0.356 45 Q C -0.879 175.132 176.000 0.018 0.000 1.430 45 Q CA 0.552 56.369 55.803 0.023 0.000 1.011 45 Q CB -1.756 26.996 28.738 0.022 0.000 1.203 45 Q HN 0.310 8.601 8.270 0.036 0.000 0.351 46 K N 1.362 121.771 120.400 0.015 0.000 2.336 46 K HA -0.136 4.191 4.320 0.012 0.000 0.262 46 K C 0.761 177.366 176.600 0.009 0.000 0.992 46 K CA -0.269 56.025 56.287 0.011 0.000 0.927 46 K CB 0.164 32.670 32.500 0.010 0.000 0.956 46 K HN -0.117 8.142 8.250 0.016 0.000 0.495 47 E N 0.000 120.204 120.200 0.007 0.000 0.000 47 E HA 0.000 4.353 4.350 0.006 0.000 0.000 47 E CA 0.000 56.404 56.400 0.006 0.000 0.000 47 E CB 0.000 29.703 29.700 0.004 0.000 0.000 47 E HN 0.000 8.365 8.360 0.008 0.000 0.000